Intensive MHD-structures penetration in the middle atmosphere initiated in the ionospheric cusp under quiet geomagnetic conditions

NASA Technical Reports Server (NTRS)

Mateev, L. N.; Nenovski, P. I.; Vellinov, P. I.

1989-01-01

In connection with the recently detected quasiperiodical magnetic disturbances in the ionospheric cusp, the penetration of compressional surface magnetohydrodynamic (MHD) waves through the middle atmosphere is modelled numerically. For the COSPAR International Reference Atmosphere (CIRA) 72 model the respective energy density flux of the disturbances in the middle atmosphere is determined. On the basis of the developed model certain conclusions are reached about the height distribution of the structures (energy losses, currents, etc.) initiated by intensive magnetic cusp disturbances.

Continuous and Discrete Structured Population Models with Applications to Epidemiology and Marine Mammals

NASA Astrophysics Data System (ADS)

Tang, Tingting

In this dissertation, we develop structured population models to examine how changes in the environmental affect population processes. In Chapter 2, we develop a general continuous time size structured model describing a susceptible-infected (SI) population coupled with the environment. This model applies to problems arising in ecology, epidemiology, and cell biology. The model consists of a system of quasilinear hyperbolic partial differential equations coupled with a system of nonlinear ordinary differential equations that represent the environment. We develop a second-order high resolution finite difference scheme to numerically solve the model. Convergence of this scheme to a weak solution with bounded total variation is proved. We numerically compare the second order high resolution scheme with a first order finite difference scheme. Higher order of convergence and high resolution property are observed in the second order finite difference scheme. In addition, we apply our model to a multi-host wildlife disease problem, questions regarding the impact of the initial population structure and transition rate within each host are numerically explored. In Chapter 3, we use a stage structured matrix model for wildlife population to study the recovery process of the population given an environmental disturbance. We focus on the time it takes for the population to recover to its pre-event level and develop general formulas to calculate the sensitivity or elasticity of the recovery time to changes in the initial population distribution, vital rates and event severity. Our results suggest that the recovery time is independent of the initial population size, but is sensitive to the initial population structure. Moreover, it is more sensitive to the reduction proportion to the vital rates of the population caused by the catastrophe event relative to the duration of impact of the event. We present the potential application of our model to the amphibian population dynamic and the recovery of a certain plant population. In addition, we explore, in details, the application of the model to the sperm whale population in Gulf of Mexico after the Deepwater Horizon oil spill. In Chapter 4, we summarize the results from Chapter 2 and Chapter 3 and explore some further avenues of our research.

Models for structuring a clinical initiative to enhance palliative care in the intensive care unit: a report from the IPAL-ICU Project (Improving Palliative Care in the ICU).

PubMed

Nelson, Judith E; Bassett, Rick; Boss, Renee D; Brasel, Karen J; Campbell, Margaret L; Cortez, Therese B; Curtis, J Randall; Lustbader, Dana R; Mulkerin, Colleen; Puntillo, Kathleen A; Ray, Daniel E; Weissman, David E

2010-09-01

To describe models used in successful clinical initiatives to improve the quality of palliative care in critical care settings. We searched the MEDLINE database from inception to April 2010 for all English language articles using the terms "intensive care," "critical care," or "ICU" and "palliative care"; we also hand-searched reference lists and author files. Based on review and synthesis of these data and the experiences of our interdisciplinary expert Advisory Board, we prepared this consensus report. We critically reviewed the existing data with a focus on models that have been used to structure clinical initiatives to enhance palliative care for critically ill patients in intensive care units and their families. There are two main models for intensive care unit-palliative care integration: 1) the "consultative model," which focuses on increasing the involvement and effectiveness of palliative care consultants in the care of intensive care unit patients and their families, particularly those patients identified as at highest risk for poor outcomes; and 2) the "integrative model," which seeks to embed palliative care principles and interventions into daily practice by the intensive care unit team for all patients and families facing critical illness. These models are not mutually exclusive but rather represent the ends of a spectrum of approaches. Choosing an overall approach from among these models should be one of the earliest steps in planning an intensive care unit-palliative care initiative. This process entails a careful and realistic assessment of available resources, attitudes of key stakeholders, structural aspects of intensive care unit care, and patterns of local practice in the intensive care unit and hospital. A well-structured intensive care unit-palliative care initiative can provide important benefits for patients, families, and providers.

Void statistics, scaling, and the origins of large-scale structure

NASA Technical Reports Server (NTRS)

Fry, J. N.; Giovanelli, Riccardo; Haynes, Martha P.; Melott, Adrian L.; Scherrer, Robert J.

1989-01-01

The probability that a volume of the universe of given size and shape spaced at random will be void of galaxies is used here to study various models of the origin of cosmological structures. Numerical simulations are conducted on hot-particle and cold-particle-modulated inflationary models with and without biasing, on isothermal or initially Poisson models, and on models where structure is seeded by loops of cosmic string. For the Pisces-Perseus redshift compilation of Giovanelli and Haynes (1985), it is found that hierarchical scaling is obeyed for subsamples constructed with different limiting magnitudes and subsamples taken at random. This result confirms that the hierarchical ansatz holds valid to high order and supports the idea that structure in the observed universe evolves by a regular process from an almost Gaussian primordial state. Neutrino models without biasing show the effect of a strong feature in the initial power spectrum. Cosmic string models do not agree well with the galaxy data.

Magnetohydrodynamic (MHD) Magnet Modeling

DTIC Science & Technology

1979-06-01

Relationship /4 to Structural Teeth and Cold Bore Tube 56 Force Cý.mponents on Saddlc Winding 84 57 Quarter Section of Magnet nesign at Midplane 85 58...Graphite/Epoxy Filament Wound 184 A-2 Concept B - Boron /Aluminum Structure 186 A-3 Concept i - Graphite/Epoxy Structure 187 A-4 Initial Stress Analysis...Wound A-15 MHD Magnet Modeling Manufacturing Sequence 205 Concept B - Boron /Aluminum Structure A-16 MHD Magnet Modeling Manufacturing Sequence 206

Structure-Function Model for Kissing Loop Interactions That Initiate Dimerization of Ty1 RNA

PubMed Central

Gamache, Eric R.; Doh, Jung H.; Ritz, Justin; Laederach, Alain; Bellaousov, Stanislav; Mathews, David H.; Curcio, M. Joan

2017-01-01

The genomic RNA of the retrotransposon Ty1 is packaged as a dimer into virus-like particles. The 5′ terminus of Ty1 RNA harbors cis-acting sequences required for translation initiation, packaging and initiation of reverse transcription (TIPIRT). To identify RNA motifs involved in dimerization and packaging, a structural model of the TIPIRT domain in vitro was developed from single-nucleotide resolution RNA structural data. In general agreement with previous models, the first 326 nucleotides of Ty1 RNA form a pseudoknot with a 7-bp stem (S1), a 1-nucleotide interhelical loop and an 8-bp stem (S2) that delineate two long, structured loops. Nucleotide substitutions that disrupt either pseudoknot stem greatly reduced helper-Ty1-mediated retrotransposition of a mini-Ty1, but only mutations in S2 destabilized mini-Ty1 RNA in cis and helper-Ty1 RNA in trans. Nested in different loops of the pseudoknot are two hairpins with complementary 7-nucleotide motifs at their apices. Nucleotide substitutions in either motif also reduced retrotransposition and destabilized mini- and helper-Ty1 RNA. Compensatory mutations that restore base-pairing in the S2 stem or between the hairpins rescued retrotransposition and RNA stability in cis and trans. These data inform a model whereby a Ty1 RNA kissing complex with two intermolecular kissing-loop interactions initiates dimerization and packaging. PMID:28445416

Good initialization model with constrained body structure for scene text recognition

NASA Astrophysics Data System (ADS)

Zhu, Anna; Wang, Guoyou; Dong, Yangbo

2016-09-01

Scene text recognition has gained significant attention in the computer vision community. Character detection and recognition are the promise of text recognition and affect the overall performance to a large extent. We proposed a good initialization model for scene character recognition from cropped text regions. We use constrained character's body structures with deformable part-based models to detect and recognize characters in various backgrounds. The character's body structures are achieved by an unsupervised discriminative clustering approach followed by a statistical model and a self-build minimum spanning tree model. Our method utilizes part appearance and location information, and combines character detection and recognition in cropped text region together. The evaluation results on the benchmark datasets demonstrate that our proposed scheme outperforms the state-of-the-art methods both on scene character recognition and word recognition aspects.

User-Defined Material Model for Progressive Failure Analysis

NASA Technical Reports Server (NTRS)

Knight, Norman F. Jr.; Reeder, James R. (Technical Monitor)

2006-01-01

An overview of different types of composite material system architectures and a brief review of progressive failure material modeling methods used for structural analysis including failure initiation and material degradation are presented. Different failure initiation criteria and material degradation models are described that define progressive failure formulations. These progressive failure formulations are implemented in a user-defined material model (or UMAT) for use with the ABAQUS/Standard1 nonlinear finite element analysis tool. The failure initiation criteria include the maximum stress criteria, maximum strain criteria, the Tsai-Wu failure polynomial, and the Hashin criteria. The material degradation model is based on the ply-discounting approach where the local material constitutive coefficients are degraded. Applications and extensions of the progressive failure analysis material model address two-dimensional plate and shell finite elements and three-dimensional solid finite elements. Implementation details and use of the UMAT subroutine are described in the present paper. Parametric studies for composite structures are discussed to illustrate the features of the progressive failure modeling methods that have been implemented.

Re-refinement of the spliceosomal U4 snRNP core-domain structure

PubMed Central

Li, Jade; Leung, Adelaine K.; Kondo, Yasushi; Oubridge, Chris; Nagai, Kiyoshi

2016-01-01

The core domain of small nuclear ribonucleoprotein (snRNP), comprised of a ring of seven paralogous proteins bound around a single-stranded RNA sequence, functions as the assembly nucleus in the maturation of U1, U2, U4 and U5 spliceosomal snRNPs. The structure of the human U4 snRNP core domain was initially solved at 3.6 Å resolution by experimental phasing using data with tetartohedral twinning. Molecular replacement from this model followed by density modification using untwinned data recently led to a structure of the minimal U1 snRNP at 3.3 Å resolution. With the latter structure providing a search model for molecular replacement, the U4 core-domain structure has now been re-refined. The U4 Sm site-sequence AAUUUUU has been shown to bind to the seven Sm proteins SmF–SmE–SmG–SmD3–SmB–SmD1–SmD2 in an identical manner as the U1 Sm-site sequence AAUUUGU, except in SmD1 where the bound U replaces G. The progression from the initial to the re-refined structure exemplifies a tortuous route to accuracy: where well diffracting crystals of complex assemblies are initially unavailable, the early model errors are rectified by exploiting preliminary interpretations in further experiments involving homologous structures. New insights are obtained from the more accurate model. PMID:26894541

Integrated HIV care and service engagement among people living with HIV who use drugs in a setting with a community-wide treatment as prevention initiative: a qualitative study in Vancouver, Canada

PubMed Central

Collins, Alexandra B; Parashar, Surita; Hogg, Robert S; Fernando, Saranee; Worthington, Catherine; McDougall, Patrick; Turje, Rosalind Baltzer; McNeil, Ryan

2017-01-01

Abstract Introduction: Social-structural inequities impede access to, and retention in, HIV care among structurally vulnerable people living with HIV (PLHIV) who use drugs. The resulting disparities in HIV-related outcomes among PLHIV who use drugs pose barriers to the optimization of HIV treatment as prevention (TasP) initiatives. We undertook this study to examine engagement with, and impacts of, an integrated HIV care services model tailored to the needs of PLHIV who use drugs in Vancouver, Canada – a setting with a community-wide TasP initiative. Methods: We conducted qualitative interviews with 30 PLHIV who use drugs recruited from the Dr. Peter Centre, an HIV care facility operating under an integrated services model and harm reduction approach. We employed novel analytical techniques to analyse participants’ service trajectories within this facility to understand how this HIV service environment influences access to, and retention in, HIV care among structurally vulnerable PLHIV who use drugs. Results: Our findings demonstrate that participants’ structural vulnerability shaped their engagement with the HIV care facility that provided access to resources that facilitated retention in HIV care and antiretroviral treatment adherence. Additionally, the integrated service environment helped reduce burdens associated with living in extreme poverty by meeting participants’ subsistence (e.g. food, shelter) needs. Moreover, access to multiple supports created a structured environment in which participants could develop routine service use patterns and have prolonged engagement with supportive care services. Our findings demonstrate that low-barrier service models can mitigate social and structural barriers to HIV care and complement TasP initiatives for PLHIV who use drugs. Conclusions: These findings highlight the critical role of integrated service models in promoting access to health and support services for structurally vulnerable PLHIV. Complementing structural interventions with integrated service models that are tailored to the needs of structurally vulnerable PLHIV who use drugs will be pursuant to the goals of TasP. PMID:28426185

Efficient finite element modelling for the investigation of the dynamic behaviour of a structure with bolted joints

NASA Astrophysics Data System (ADS)

Omar, R.; Rani, M. N. Abdul; Yunus, M. A.; Mirza, W. I. I. Wan Iskandar; Zin, M. S. Mohd

2018-04-01

A simple structure with bolted joints consists of the structural components, bolts and nuts. There are several methods to model the structures with bolted joints, however there is no reliable, efficient and economic modelling methods that can accurately predict its dynamics behaviour. Explained in this paper is an investigation that was conducted to obtain an appropriate modelling method for bolted joints. This was carried out by evaluating four different finite element (FE) models of the assembled plates and bolts namely the solid plates-bolts model, plates without bolt model, hybrid plates-bolts model and simplified plates-bolts model. FE modal analysis was conducted for all four initial FE models of the bolted joints. Results of the FE modal analysis were compared with the experimental modal analysis (EMA) results. EMA was performed to extract the natural frequencies and mode shapes of the test physical structure with bolted joints. Evaluation was made by comparing the number of nodes, number of elements, elapsed computer processing unit (CPU) time, and the total percentage of errors of each initial FE model when compared with EMA result. The evaluation showed that the simplified plates-bolts model could most accurately predict the dynamic behaviour of the structure with bolted joints. This study proved that the reliable, efficient and economic modelling of bolted joints, mainly the representation of the bolting, has played a crucial element in ensuring the accuracy of the dynamic behaviour prediction.

Initiation and structures of gaseous detonation

NASA Astrophysics Data System (ADS)

Vasil'ev, A. A.; Vasiliev, V. A.

2018-03-01

The analysis of the initiation of a detonation wave (DW) and the emergence of a multi-front structure of the DW-front are presented. It is shown that the structure of the DW arises spontaneously at the stage of a strong overdriven of the wave. The hypothesis of the gradual enhancement of small perturbations on an initially smooth initiating blast wave, traditionally used in the numerical simulation of multi-front detonation, does not agree with the experimental data. The instability of the DW is due to the chemical energy release of the combustible mixture Q. A technique for determining the Q-value of mixture was proposed, based on reconstruction of the trajectory of the expanding wave from the position of the strong explosion model. The wave trajectory at the critical initiation of a multifront detonation in a combustible mixture is compared with the trajectory of an explosive wave from the same initiator in an inert mixture whose gas-dynamic parameters are equivalent to the parameters of the combustible mixture. The energy release of a mixture is defined as the difference in the joint energy release of the initiator and the fuel mixture during the critical initiation and energy release of the initiator when the blast wave is excited in an inert mixture. Observable deviations of the experimental profile of Q from existing model representations were found.

Cavitation and Wake Structure of Unsteady Tip Vortex Flows

DTIC Science & Technology

1992-12-10

wake structure generated by three-dimensional lifting surfaces. No longer can the wake be modeled as a simple horseshoe vortex structure with the tip...first initiates. -13- Z Strtn vortex "~Bound vortex "’ ; b Wake 2 Figure 1.5 Far-Field Horseshoe Model of a Finite Wing This figure shows a finite wing...Figure 1.11 Simplified Illustration of Wake Structure Behind an Oscillating Wing This schematic shows a simplified model of the trailing vortex

Facial first impressions and partner preference models: Comparable or distinct underlying structures?

PubMed

South Palomares, Jennifer K; Sutherland, Clare A M; Young, Andrew W

2017-12-17

Given the frequency of relationships nowadays initiated online, where impressions from face photographs may influence relationship initiation, it is important to understand how facial first impressions might be used in such contexts. We therefore examined the applicability of a leading model of verbally expressed partner preferences to impressions derived from real face images and investigated how the factor structure of first impressions based on potential partner preference-related traits might relate to a more general model of facial first impressions. Participants rated 1,000 everyday face photographs on 12 traits selected to represent (Fletcher, et al. 1999, Journal of Personality and Social Psychology, 76, 72) verbal model of partner preferences. Facial trait judgements showed an underlying structure that largely paralleled the tripartite structure of Fletcher et al.'s verbal preference model, regardless of either face gender or participant gender. Furthermore, there was close correspondence between the verbal partner preference model and a more general tripartite model of facial first impressions derived from a different literature (Sutherland et al., 2013, Cognition, 127, 105), suggesting an underlying correspondence between verbal conceptual models of romantic preferences and more general models of facial first impressions. © 2017 The British Psychological Society.

Characterization of protein-folding pathways by reduced-space modeling.

PubMed

Kmiecik, Sebastian; Kolinski, Andrzej

2007-07-24

Ab initio simulations of the folding pathways are currently limited to very small proteins. For larger proteins, some approximations or simplifications in protein models need to be introduced. Protein folding and unfolding are among the basic processes in the cell and are very difficult to characterize in detail by experiment or simulation. Chymotrypsin inhibitor 2 (CI2) and barnase are probably the best characterized experimentally in this respect. For these model systems, initial folding stages were simulated by using CA-CB-side chain (CABS), a reduced-space protein-modeling tool. CABS employs knowledge-based potentials that proved to be very successful in protein structure prediction. With the use of isothermal Monte Carlo (MC) dynamics, initiation sites with a residual structure and weak tertiary interactions were identified. Such structures are essential for the initiation of the folding process through a sequential reduction of the protein conformational space, overcoming the Levinthal paradox in this manner. Furthermore, nucleation sites that initiate a tertiary interactions network were located. The MC simulations correspond perfectly to the results of experimental and theoretical research and bring insights into CI2 folding mechanism: unambiguous sequence of folding events was reported as well as cooperative substructures compatible with those obtained in recent molecular dynamics unfolding studies. The correspondence between the simulation and experiment shows that knowledge-based potentials are not only useful in protein structure predictions but are also capable of reproducing the folding pathways. Thus, the results of this work significantly extend the applicability range of reduced models in the theoretical study of proteins.

Solvability of the Initial Value Problem to the Isobe-Kakinuma Model for Water Waves

NASA Astrophysics Data System (ADS)

Nemoto, Ryo; Iguchi, Tatsuo

2017-09-01

We consider the initial value problem to the Isobe-Kakinuma model for water waves and the structure of the model. The Isobe-Kakinuma model is the Euler-Lagrange equations for an approximate Lagrangian which is derived from Luke's Lagrangian for water waves by approximating the velocity potential in the Lagrangian. The Isobe-Kakinuma model is a system of second order partial differential equations and is classified into a system of nonlinear dispersive equations. Since the hypersurface t=0 is characteristic for the Isobe-Kakinuma model, the initial data have to be restricted in an infinite dimensional manifold for the existence of the solution. Under this necessary condition and a sign condition, which corresponds to a generalized Rayleigh-Taylor sign condition for water waves, on the initial data, we show that the initial value problem is solvable locally in time in Sobolev spaces. We also discuss the linear dispersion relation to the model.

Electron cyclotron thruster new modeling results preparation for initial experiments

NASA Technical Reports Server (NTRS)

Hooper, E. Bickford

1993-01-01

The following topics are discussed: a whistler-based electron cyclotron resonance heating (ECRH) thruster; cross-field coupling in the helicon approximation; wave propagation; wave structure; plasma density; wave absorption; the electron distribution function; isothermal and adiabatic plasma flow; ECRH thruster modeling; a PIC code model; electron temperature; electron energy; and initial experimental tests. The discussion is presented in vugraph form.

Identify High-Quality Protein Structural Models by Enhanced K-Means.

PubMed

Wu, Hongjie; Li, Haiou; Jiang, Min; Chen, Cheng; Lv, Qiang; Wu, Chuang

2017-01-01

Background. One critical issue in protein three-dimensional structure prediction using either ab initio or comparative modeling involves identification of high-quality protein structural models from generated decoys. Currently, clustering algorithms are widely used to identify near-native models; however, their performance is dependent upon different conformational decoys, and, for some algorithms, the accuracy declines when the decoy population increases. Results. Here, we proposed two enhanced K -means clustering algorithms capable of robustly identifying high-quality protein structural models. The first one employs the clustering algorithm SPICKER to determine the initial centroids for basic K -means clustering ( SK -means), whereas the other employs squared distance to optimize the initial centroids ( K -means++). Our results showed that SK -means and K -means++ were more robust as compared with SPICKER alone, detecting 33 (59%) and 42 (75%) of 56 targets, respectively, with template modeling scores better than or equal to those of SPICKER. Conclusions. We observed that the classic K -means algorithm showed a similar performance to that of SPICKER, which is a widely used algorithm for protein-structure identification. Both SK -means and K -means++ demonstrated substantial improvements relative to results from SPICKER and classical K -means.

Identify High-Quality Protein Structural Models by Enhanced K-Means

PubMed Central

Li, Haiou; Chen, Cheng; Lv, Qiang; Wu, Chuang

2017-01-01

Background. One critical issue in protein three-dimensional structure prediction using either ab initio or comparative modeling involves identification of high-quality protein structural models from generated decoys. Currently, clustering algorithms are widely used to identify near-native models; however, their performance is dependent upon different conformational decoys, and, for some algorithms, the accuracy declines when the decoy population increases. Results. Here, we proposed two enhanced K-means clustering algorithms capable of robustly identifying high-quality protein structural models. The first one employs the clustering algorithm SPICKER to determine the initial centroids for basic K-means clustering (SK-means), whereas the other employs squared distance to optimize the initial centroids (K-means++). Our results showed that SK-means and K-means++ were more robust as compared with SPICKER alone, detecting 33 (59%) and 42 (75%) of 56 targets, respectively, with template modeling scores better than or equal to those of SPICKER. Conclusions. We observed that the classic K-means algorithm showed a similar performance to that of SPICKER, which is a widely used algorithm for protein-structure identification. Both SK-means and K-means++ demonstrated substantial improvements relative to results from SPICKER and classical K-means. PMID:28421198

Semiautomatic approaches to account for 3-D distortion of the electric field from local, near-surface structures in 3-D resistivity inversions of 3-D regional magnetotelluric data

USGS Publications Warehouse

Rodriguez, Brian D.

2017-03-31

This report summarizes the results of three-dimensional (3-D) resistivity inversion simulations that were performed to account for local 3-D distortion of the electric field in the presence of 3-D regional structure, without any a priori information on the actual 3-D distribution of the known subsurface geology. The methodology used a 3-D geologic model to create a 3-D resistivity forward (“known”) model that depicted the subsurface resistivity structure expected for the input geologic configuration. The calculated magnetotelluric response of the modeled resistivity structure was assumed to represent observed magnetotelluric data and was subsequently used as input into a 3-D resistivity inverse model that used an iterative 3-D algorithm to estimate 3-D distortions without any a priori geologic information. A publicly available inversion code, WSINV3DMT, was used for all of the simulated inversions, initially using the default parameters, and subsequently using adjusted inversion parameters. A semiautomatic approach of accounting for the static shift using various selections of the highest frequencies and initial models was also tested. The resulting 3-D resistivity inversion simulation was compared to the “known” model and the results evaluated. The inversion approach that produced the lowest misfit to the various local 3-D distortions was an inversion that employed an initial model volume resistivity that was nearest to the maximum resistivities in the near-surface layer.

Toward Mycobacterium tuberculosis DXR inhibitor design: homology modeling and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Singh, Nidhi; Avery, Mitchell A.; McCurdy, Christopher R.

2007-09-01

Mycobacterium tuberculosis 1-deoxy- d-xylulose-5-phosphate reductoisomerase ( MtDXR) is a potential target for antitubercular chemotherapy. In the absence of its crystallographic structure, our aim was to develop a structural model of MtDXR. This will allow us to gain early insight into the structure and function of the enzyme and its likely binding to ligands and cofactors and thus, facilitate structure-based inhibitor design. To achieve this goal, initial models of MtDXR were generated using MODELER. The best quality model was refined using a series of minimizations and molecular dynamics simulations. A protein-ligand complex was also developed from the initial homology model of the target protein by including information about the known ligand as spatial restraints and optimizing the mutual interactions between the ligand and the binding site. The final model was evaluated on the basis of its ability to explain several site-directed mutagenesis data. Furthermore, a comparison of the homology model with the X-ray structure published in the final stages of the project shows excellent agreement and validates the approach. The knowledge gained from the current study should prove useful in the design and development of inhibitors as potential novel therapeutic agents against tuberculosis by either de novo drug design or virtual screening of large chemical databases.

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

An overview of multiphase cartilage mechanical modelling and its role in understanding function and pathology.

PubMed

Klika, Václav; Gaffney, Eamonn A; Chen, Ying-Chun; Brown, Cameron P

2016-09-01

There is a long history of mathematical and computational modelling with the objective of understanding the mechanisms governing cartilage׳s remarkable mechanical performance. Nonetheless, despite sophisticated modelling development, simulations of cartilage have consistently lagged behind structural knowledge and thus the relationship between structure and function in cartilage is not fully understood. However, in the most recent generation of studies, there is an emerging confluence between our structural knowledge and the structure represented in cartilage modelling. This raises the prospect of further refinement in our understanding of cartilage function and also the initiation of an engineering-level understanding for how structural degradation and ageing relates to cartilage dysfunction and pathology, as well as informing the potential design of prospective interventions. Aimed at researchers entering the field of cartilage modelling, we thus review the basic principles of cartilage models, discussing the underlying physics and assumptions in relatively simple settings, whilst presenting the derivation of relatively parsimonious multiphase cartilage models consistent with our discussions. We proceed to consider modern developments that start aligning the structure captured in the models with observed complexities. This emphasises the challenges associated with constitutive relations, boundary conditions, parameter estimation and validation in cartilage modelling programmes. Consequently, we further detail how both experimental interrogations and modelling developments can be utilised to investigate and reduce such difficulties before summarising how cartilage modelling initiatives may improve our understanding of cartilage ageing, pathology and intervention. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

Combustion Device Failures During Space Shuttle Main Engine Development

NASA Technical Reports Server (NTRS)

Goetz, Otto K.; Monk, Jan C.

2005-01-01

Major Causes: Limited Initial Materials Properties. Limited Structural Models - especially fatigue. Limited Thermal Models. Limited Aerodynamic Models. Human Errors. Limited Component Test. High Pressure. Complicated Control.

DiffPy-CMI-Python libraries for Complex Modeling Initiative

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

Billinge, Simon; Juhas, Pavol; Farrow, Christopher

2014-02-01

Software to manipulate and describe crystal and molecular structures and set up structural refinements from multiple experimental inputs. Calculation and simulation of structure derived physical quantities. Library for creating customized refinements of atomic structures from available experimental and theoretical inputs.

Origami-based mechanical metamaterials with tunable frequency band structures (Conference Presentation)

NASA Astrophysics Data System (ADS)

Yasuda, Hiromi; Pratt, Riley; Yang, Jinkyu

2017-04-01

We investigate wave dynamics in origami-based mechanical metamaterials composed of bellows-like origami structures, specifically the Tachi-Miura Polyhedron (TMP). One of the unique features of the TMP is that its structural deformations take place only along the crease lines, therefore the structure can be made of rigid plates and hinges. By utilizing this feature, we introduce linear torsional springs to model the crease lines and derive the force and displacement relationship of the TMP structure along the longitudinal direction. Our analysis shows strain softening/hardening behaviors in compression/tensile regions respectively, and the force-displacement curve can be manipulated by altering the initial configuration of the TMP (e.g., the initial folding angle). We also fabricate physical prototypes and measure the force-displacement behavior to verify our analytical model. Based on this static analysis on the TMP, we simplify the TMP structure into a linkage model, preserving the tunable strain softening/hardening behaviors. Dynamic analysis is also conducted numerically to analyze the frequency response of the simplified TMP unit cell under harmonic excitations. The simplified TMP exhibits a transition between linear and nonlinear behaviors, which depends on the amplitude of the excitation and the initial configuration. In addition, we design a 1D system composed of simplified TMP unit cells and analyze the relationship between frequency and wave number. If two different configurations of the unit cell (e.g., different initial folding angles) are connected in an alternating arrangement, the system develops frequency bandgaps. These unique static/dynamic behaviors can be exploited to design engineering devices which can handle vibrations and impact in an efficient manner.

The chemistry side of AOP: implications for toxicity ...

EPA Pesticide Factsheets

An adverse outcome pathway (AOP) is a structured representation of the biological events that lead to adverse impacts following a molecular initiating event caused by chemical interaction with a macromolecule. AOPs have been proposed to facilitate toxicity extrapolation across species through understanding of species similarity in the sequence of molecular, cellular, organ and organismal level responses. However, AOPs are non-specific regarding the identity of the chemical initiators, and the range of structures for which an AOP is considered applicable has generally been poorly defined. Applicability domain has been widely understood in the field of QSAR as the response and chemical structure space in which the model makes predictions with a given reliability, and has been traditionally applied to define the similarity of query molecules within the training set. Three dimensional (3D) receptor modeling offers an approach to better define the applicability domain for selected AOPs through determination of the chemical space of the molecular initiating event. Universal 3D-QSAR models were developed for acetylcholinesterase inhibitors and estrogen receptor agonists and antagonists using a combination of fingerprint, molecular docking and structure-based pharmacophore approaches. The models were based on the critical molecular interactions within each receptor ligand binding domain, and included the key amino acid residues responsible for high binding affinity. T

Active influence in dynamical models of structural balance in social networks

NASA Astrophysics Data System (ADS)

Summers, Tyler H.; Shames, Iman

2013-07-01

We consider a nonlinear dynamical system on a signed graph, which can be interpreted as a mathematical model of social networks in which the links can have both positive and negative connotations. In accordance with a concept from social psychology called structural balance, the negative links play a key role in both the structure and dynamics of the network. Recent research has shown that in a nonlinear dynamical system modeling the time evolution of “friendliness levels” in the network, two opposing factions emerge from almost any initial condition. Here we study active external influence in this dynamical model and show that any agent in the network can achieve any desired structurally balanced state from any initial condition by perturbing its own local friendliness levels. Based on this result, we also introduce a new network centrality measure for signed networks. The results are illustrated in an international-relations network using United Nations voting record data from 1946 to 2008 to estimate friendliness levels amongst various countries.

The Emergence of Organizing Structure in Conceptual Representation.

PubMed

Lake, Brenden M; Lawrence, Neil D; Tenenbaum, Joshua B

2018-06-01

Both scientists and children make important structural discoveries, yet their computational underpinnings are not well understood. Structure discovery has previously been formalized as probabilistic inference about the right structural form-where form could be a tree, ring, chain, grid, etc. (Kemp & Tenenbaum, 2008). Although this approach can learn intuitive organizations, including a tree for animals and a ring for the color circle, it assumes a strong inductive bias that considers only these particular forms, and each form is explicitly provided as initial knowledge. Here we introduce a new computational model of how organizing structure can be discovered, utilizing a broad hypothesis space with a preference for sparse connectivity. Given that the inductive bias is more general, the model's initial knowledge shows little qualitative resemblance to some of the discoveries it supports. As a consequence, the model can also learn complex structures for domains that lack intuitive description, as well as predict human property induction judgments without explicit structural forms. By allowing form to emerge from sparsity, our approach clarifies how both the richness and flexibility of human conceptual organization can coexist. Copyright © 2018 Cognitive Science Society, Inc.

An AI-based approach to structural damage identification by modal analysis

NASA Technical Reports Server (NTRS)

Glass, B. J.; Hanagud, S.

1990-01-01

Flexible-structure damage is presently addressed by a combined model- and parameter-identification approach which employs the AI methodologies of classification, heuristic search, and object-oriented model knowledge representation. The conditions for model-space search convergence to the best model are discussed in terms of search-tree organization and initial model parameter error. In the illustrative example of a truss structure presented, the use of both model and parameter identification is shown to lead to smaller parameter corrections than would be required by parameter identification alone.

The topology of large-scale structure. I - Topology and the random phase hypothesis. [galactic formation models

NASA Technical Reports Server (NTRS)

Weinberg, David H.; Gott, J. Richard, III; Melott, Adrian L.

1987-01-01

Many models for the formation of galaxies and large-scale structure assume a spectrum of random phase (Gaussian), small-amplitude density fluctuations as initial conditions. In such scenarios, the topology of the galaxy distribution on large scales relates directly to the topology of the initial density fluctuations. Here a quantitative measure of topology - the genus of contours in a smoothed density distribution - is described and applied to numerical simulations of galaxy clustering, to a variety of three-dimensional toy models, and to a volume-limited sample of the CfA redshift survey. For random phase distributions the genus of density contours exhibits a universal dependence on threshold density. The clustering simulations show that a smoothing length of 2-3 times the mass correlation length is sufficient to recover the topology of the initial fluctuations from the evolved galaxy distribution. Cold dark matter and white noise models retain a random phase topology at shorter smoothing lengths, but massive neutrino models develop a cellular topology.

On the generation of climate model ensembles

NASA Astrophysics Data System (ADS)

Haughton, Ned; Abramowitz, Gab; Pitman, Andy; Phipps, Steven J.

2014-10-01

Climate model ensembles are used to estimate uncertainty in future projections, typically by interpreting the ensemble distribution for a particular variable probabilistically. There are, however, different ways to produce climate model ensembles that yield different results, and therefore different probabilities for a future change in a variable. Perhaps equally importantly, there are different approaches to interpreting the ensemble distribution that lead to different conclusions. Here we use a reduced-resolution climate system model to compare three common ways to generate ensembles: initial conditions perturbation, physical parameter perturbation, and structural changes. Despite these three approaches conceptually representing very different categories of uncertainty within a modelling system, when comparing simulations to observations of surface air temperature they can be very difficult to separate. Using the twentieth century CMIP5 ensemble for comparison, we show that initial conditions ensembles, in theory representing internal variability, significantly underestimate observed variance. Structural ensembles, perhaps less surprisingly, exhibit over-dispersion in simulated variance. We argue that future climate model ensembles may need to include parameter or structural perturbation members in addition to perturbed initial conditions members to ensure that they sample uncertainty due to internal variability more completely. We note that where ensembles are over- or under-dispersive, such as for the CMIP5 ensemble, estimates of uncertainty need to be treated with care.

Summary of semi-initiative and initiative control automobile engine vibration

NASA Astrophysics Data System (ADS)

Qu, Wei; Qu, Zhou

2009-07-01

Engine vibration accounts for around 55% of automobile vibration, separating the engine vibration from transmitting to automobile to the utmost extent is significant for improving NVH performance. Semi-initiative and initiative control of engine vibration is one of the hot spots of technical research in domestic and foreign automobile industry, especially luxury automobiles which adopt this technology to improve amenity and competitiveness. This article refers to a large amount of domestic and foreign related materials, fully introduces the research status of semi-initiative and initiative control suspension of engine vibration suspension and many kinds of structural style, and provides control policy and method of semi-initiative and initiative control suspension system. Compare and analyze the structural style of semi-initiative and initiative control and merits and demerits of current structures of semi-initiative and initiative control of mechanic electrorheological, magnetorheological, electromagnetic actuator, piezoelectric ceramics, electrostriction material, pneumatic actuator etc. Models of power assembly mounting system was classified.Calculation example indicated that reasonable selection of engine mounting system parameters is useful to reduce engine vibration transmission and to increase ride comfort. Finally we brought forward semi-initiative and initiative suspension which might be applied for automobiles, and which has a promising future.

Application of the Modular Command and Control Evaluation Structure to a Strategic Defense Initiative Command and Control System.

DTIC Science & Technology

1987-03-01

environment . Actions within the process loop is initiated by a perceived divergence from a desired state and the sensed environmental state. Definitions of the...initiated environmental effect. An action by our own forces as well as by the enemy forces can create an alteration to the overall environment . The DESIRED...Additionally, the model would accommodate the entire C2 system, including physical entities, structure, and its environment . The objective was to

The thermal stability of the nanograin structure in a weak solute segregation system.

PubMed

Tang, Fawei; Song, Xiaoyan; Wang, Haibin; Liu, Xuemei; Nie, Zuoren

2017-02-08

A hybrid model that combines first principles calculations and thermodynamic evaluation was developed to describe the thermal stability of a nanocrystalline solid solution with weak segregation. The dependence of the solute segregation behavior on the electronic structure, solute concentration, grain size and temperature was demonstrated, using the nanocrystalline Cu-Zn system as an example. The modeling results show that the segregation energy changes with the solute concentration in a form of nonmonotonic function. The change in the total Gibbs free energy indicates that at a constant solute concentration and a given temperature, a nanocrystalline structure can remain stable when the initial grain size is controlled in a critical range. In experiments, dense nanocrystalline Cu-Zn alloy bulk was prepared, and a series of annealing experiments were performed to examine the thermal stability of the nanograins. The experimental measurements confirmed the model predictions that with a certain solute concentration, a state of steady nanograin growth can be achieved at high temperatures when the initial grain size is controlled in a critical range. The present work proposes that in weak solute segregation systems, the nanograin structure can be kept thermally stable by adjusting the solute concentration and initial grain size.

Numerical Simulation of the 9-10 June 1972 Black Hills Storm Using CSU RAMS

NASA Technical Reports Server (NTRS)

Nair, U. S.; Hjelmfelt, Mark R.; Pielke, Roger A., Sr.

1997-01-01

Strong easterly flow of low-level moist air over the eastern slopes of the Black Hills on 9-10 June 1972 generated a storm system that produced a flash flood, devastating the area. Based on observations from this storm event, and also from the similar Big Thompson 1976 storm event, conceptual models have been developed to explain the unusually high precipitation efficiency. In this study, the Black Hills storm is simulated using the Colorado State University Regional Atmospheric Modeling System. Simulations with homogeneous and inhomogeneous initializations and different grid structures are presented. The conceptual models of storm structure proposed by previous studies are examined in light of the present simulations. Both homogeneous and inhomogeneous initialization results capture the intense nature of the storm, but the inhomogeneous simulation produced a precipitation pattern closer to the observed pattern. The simulations point to stationary tilted updrafts, with precipitation falling out to the rear as the preferred storm structure. Experiments with different grid structures point to the importance of removing the lateral boundaries far from the region of activity. Overall, simulation performance in capturing the observed behavior of the storm system was enhanced by use of inhomogeneous initialization.

3D Nanoporous Anodic Alumina Structures for Sustained Drug Release

PubMed Central

Xifré-Pérez, Elisabet; Eckstein, Chris; Ferré-Borrull, Josep

2017-01-01

The use of nanoporous anodic alumina (NAA) for the development of drug delivery systems has gained much attention in recent years. The release of drugs loaded inside NAA pores is complex and depends on the morphology of the pores. In this study, NAA, with different three-dimensional (3D) pore structures (cylindrical pores with several pore diameters, multilayered nanofunnels, and multilayered inverted funnels) were fabricated, and their respective drug delivery rates were studied and modeled using doxorubicin as a model drug. The obtained results reveal optimal modeling of all 3D pore structures, differentiating two drug release stages. Thus, an initial short-term and a sustained long-term release were successfully modeled by the Higuchi and the Korsmeyer–Peppas equations, respectively. This study demonstrates the influence of pore geometries on drug release rates, and further presents a sustained long-term drug release that exceeds 60 days without an undesired initial burst. PMID:28825654

Regulatory Focus as a Mediator of the Influence of Initiating Structure and Servant Leadership on Employee Behavior

ERIC Educational Resources Information Center

Neubert, Mitchell J.; Kacmar, K. Michele; Carlson, Dawn S.; Chonko, Lawrence B.; Roberts, James A.

2008-01-01

In this research, the authors test a model in which the regulatory focus of employees at work mediates the influence of leadership on employee behavior. In a nationally representative sample of 250 workers who responded over 2 time periods, prevention focus mediated the relationship of initiating structure to in-role performance and deviant…

Should tsunami models use a nonzero initial condition for horizontal velocity?

NASA Astrophysics Data System (ADS)

Nava, G.; Lotto, G. C.; Dunham, E. M.

2017-12-01

Tsunami propagation in the open ocean is most commonly modeled by solving the shallow water wave equations. These equations require two initial conditions: one on sea surface height and another on depth-averaged horizontal particle velocity or, equivalently, horizontal momentum. While most modelers assume that initial velocity is zero, Y.T. Song and collaborators have argued for nonzero initial velocity, claiming that horizontal displacement of a sloping seafloor imparts significant horizontal momentum to the ocean. They show examples in which this effect increases the resulting tsunami height by a factor of two or more relative to models in which initial velocity is zero. We test this claim with a "full-physics" integrated dynamic rupture and tsunami model that couples the elastic response of the Earth to the linearized acoustic-gravitational response of a compressible ocean with gravity; the model self-consistently accounts for seismic waves in the solid Earth, acoustic waves in the ocean, and tsunamis (with dispersion at short wavelengths). We run several full-physics simulations of subduction zone megathrust ruptures and tsunamis in geometries with a sloping seafloor, using both idealized structures and a more realistic Tohoku structure. Substantial horizontal momentum is imparted to the ocean, but almost all momentum is carried away in the form of ocean acoustic waves. We compare tsunami propagation in each full-physics simulation to that predicted by an equivalent shallow water wave simulation with varying assumptions regarding initial conditions. We find that the initial horizontal velocity conditions proposed by Song and collaborators consistently overestimate the tsunami amplitude and predict an inconsistent wave profile. Finally, we determine tsunami initial conditions that are rigorously consistent with our full-physics simulations by isolating the tsunami waves (from ocean acoustic and seismic waves) at some final time, and backpropagating the tsunami waves to their initial state by solving the adjoint problem. The resulting initial conditions have negligible horizontal velocity.

Protein Structure Determination using Metagenome sequence data

PubMed Central

Ovchinnikov, Sergey; Park, Hahnbeom; Varghese, Neha; Huang, Po-Ssu; Pavlopoulos, Georgios A.; Kim, David E.; Kamisetty, Hetunandan; Kyrpides, Nikos C.; Baker, David

2017-01-01

Despite decades of work by structural biologists, there are still ~5200 protein families with unknown structure outside the range of comparative modeling. We show that Rosetta structure prediction guided by residue-residue contacts inferred from evolutionary information can accurately model proteins that belong to large families, and that metagenome sequence data more than triples the number of protein families with sufficient sequences for accurate modeling. We then integrate metagenome data, contact based structure matching and Rosetta structure calculations to generate models for 614 protein families with currently unknown structures; 206 are membrane proteins and 137 have folds not represented in the PDB. This approach provides the representative models for large protein families originally envisioned as the goal of the protein structure initiative at a fraction of the cost. PMID:28104891

Precision pointing and control of flexible spacecraft

NASA Technical Reports Server (NTRS)

Bantell, M. H., Jr.

1987-01-01

The problem and long term objectives for the precision pointing and control of flexible spacecraft are given. The four basic objectives are stated in terms of two principle tasks. Under Task 1, robust low order controllers, improved structural modeling methods for control applications and identification methods for structural dynamics are being developed. Under Task 2, a lab test experiment for verification of control laws and system identification algorithms is being developed. For Task 1, work has focused on robust low order controller design and some initial considerations for structural modeling in control applications. For Task 2, work has focused on experiment design and fabrication, along with sensor selection and initial digital controller implementation. Conclusions are given.

DSSTox and Chemical Information Technologies in Support of PredictiveToxicology

EPA Science Inventory

The EPA NCCT Distributed Structure-Searchable Toxicity (DSSTox) Database project initially focused on the curation and publication of high-quality, standardized, chemical structure-annotated toxicity databases for use in structure-activity relationship (SAR) modeling. In recent y...

Additional adjoint Monte Carlo studies of the shielding of concrete structures against initial gamma radiation. Final report

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

Beer, M.; Cohen, M.O.

1975-02-01

The adjoint Monte Carlo method previously developed by MAGI has been applied to the calculation of initial radiation dose due to air secondary gamma rays and fission product gamma rays at detector points within buildings for a wide variety of problems. These provide an in-depth survey of structure shielding effects as well as many new benchmark problems for matching by simplified models. Specifically, elevated ring source results were obtained in the following areas: doses at on-and off-centerline detectors in four concrete blockhouse structures; doses at detector positions along the centerline of a high-rise structure without walls; dose mapping at basementmore » detector positions in the high-rise structure; doses at detector points within a complex concrete structure containing exterior windows and walls and interior partitions; modeling of the complex structure by replacing interior partitions by additional material at exterior walls; effects of elevation angle changes; effects on the dose of changes in fission product ambient spectra; and modeling of mutual shielding due to external structures. In addition, point source results yielding dose extremes about the ring source average were obtained. (auth)« less

The School Counseling Program Implementation Survey: Initial Instrument Development and Exploratory Factor Analysis

ERIC Educational Resources Information Center

Clemens, Elysia V.; Carey, John C.; Harrington, Karen M.

2010-01-01

This article details the initial development of the School Counseling Program Implementation Survey and psychometric results including reliability and factor structure. An exploratory factor analysis revealed a three-factor model that accounted for 54% of the variance of the intercorrelation matrix and a two-factor model that accounted for 47% of…

2D and 3D separate and joint inversion of airborne ZTEM and ground AMT data: Synthetic model studies

NASA Astrophysics Data System (ADS)

Sasaki, Yutaka; Yi, Myeong-Jong; Choi, Jihyang

2014-05-01

The ZTEM (Z-axis Tipper Electromagnetic) method measures naturally occurring audio-frequency magnetic fields and obtains the tipper function that defines the relationship among the three components of the magnetic field. Since the anomalous tipper responses are caused by the presence of lateral resistivity variations, the ZTEM survey is most suited for detecting and delineating conductive bodies extending to considerable depths, such as graphitic dykes encountered in the exploration of unconformity type uranium deposit. Our simulations shows that inversion of ZTEM data can detect reasonably well multiple conductive dykes placed 1 km apart. One important issue regarding ZTEM inversion is the effect of the initial model, because homogeneous half-space and (1D) layered structures produce no responses. For the 2D model with multiple conductive dykes, the inversion results were useful for locating the dykes even when the initial model was not close to the true background resistivity. For general 3D structures, however, the resolution of the conductive bodies can be reduced considerably depending on the initial model. This is because the tipper magnitudes from 3D conductors are smaller due to boundary charges than the 2D responses. To alleviate this disadvantage of ZTEM surveys, we combined ZTEM and audio-frequency magnetotelluric (AMT) data. Inversion of sparse AMT data was shown to be effective in providing a good initial model for ZTEM inversion. Moreover, simultaneously inverting both data sets led to better results than the sequential approach by enabling to identify structural features that were difficult to resolve from the individual data sets.

Modeling protein conformational changes by iterative fitting of distance constraints using reoriented normal modes.

PubMed

Zheng, Wenjun; Brooks, Bernard R

2006-06-15

Recently we have developed a normal-modes-based algorithm that predicts the direction of protein conformational changes given the initial state crystal structure together with a small number of pairwise distance constraints for the end state. Here we significantly extend this method to accurately model both the direction and amplitude of protein conformational changes. The new protocol implements a multisteps search in the conformational space that is driven by iteratively minimizing the error of fitting the given distance constraints and simultaneously enforcing the restraint of low elastic energy. At each step, an incremental structural displacement is computed as a linear combination of the lowest 10 normal modes derived from an elastic network model, whose eigenvectors are reorientated to correct for the distortions caused by the structural displacements in the previous steps. We test this method on a list of 16 pairs of protein structures for which relatively large conformational changes are observed (root mean square deviation >3 angstroms), using up to 10 pairwise distance constraints selected by a fluctuation analysis of the initial state structures. This method has achieved a near-optimal performance in almost all cases, and in many cases the final structural models lie within root mean square deviation of 1 approximately 2 angstroms from the native end state structures.

Steady states and outbreaks of two-phase nonlinear age-structured model of population dynamics with discrete time delay.

PubMed

Akimenko, Vitalii; Anguelov, Roumen

2017-12-01

In this paper we study the nonlinear age-structured model of a polycyclic two-phase population dynamics including delayed effect of population density growth on the mortality. Both phases are modelled as a system of initial boundary values problem for semi-linear transport equation with delay and initial problem for nonlinear delay ODE. The obtained system is studied both theoretically and numerically. Three different regimes of population dynamics for asymptotically stable states of autonomous systems are obtained in numerical experiments for the different initial values of population density. The quasi-periodical travelling wave solutions are studied numerically for the autonomous system with the different values of time delays and for the system with oscillating death rate and birth modulus. In both cases it is observed three types of travelling wave solutions: harmonic oscillations, pulse sequence and single pulse.

Curvature estimation for multilayer hinged structures with initial strains

NASA Astrophysics Data System (ADS)

Nikishkov, G. P.

2003-10-01

Closed-form estimate of curvature for hinged multilayer structures with initial strains is developed. The finite element method is used for modeling of self-positioning microstructures. The geometrically nonlinear problem with large rotations and large displacements is solved using step procedure with node coordinate update. Finite element results for curvature of the hinged micromirror with variable width is compared to closed-form estimates.

Flow processes on the catchment scale - modeling of initial structural states and hydrological behavior in an artificial exemplary catchment

NASA Astrophysics Data System (ADS)

Maurer, Thomas; Caviedes-Voullième, Daniel; Hinz, Christoph; Gerke, Horst H.

2017-04-01

Landscapes that are heavily disturbed or newly formed by either natural processes or human activity are in a state of disequilibrium. Their initial development is thus characterized by highly dynamic processes under all climatic conditions. The primary distribution and structure of the solid phase (i.e. mineral particles forming the pore space) is one of the decisive factors for the development of hydrological behavior of the eco-hydrological system and therefore (co-) determining for its - more or less - stable final state. The artificially constructed ‚Hühnerwasser' catchment (a 6 ha area located in the open-cast lignite mine Welzow-Süd, southern Brandenburg, Germany) is a landscape laboratory where the initial eco-hydrological development is observed since 2005. The specific formation (or construction) processes generated characteristic sediment structures and distributions, resulting in a spatially heterogeneous initial state of the catchment. We developed a structure generator that simulates the characteristic distribution of the solid phase for such constructed landscapes. The program is able to generate quasi-realistic structures and sediment compositions on multiple spatial levels (1 cm up to 100 m scale). The generated structures can be i) conditioned to actual measurement values (e.g., soil texture and bulk distribution); ii) stochastically generated, and iii) calculated deterministically according to the geology and technical processes at the excavation site. Results are visualized using the GOCAD software package and the free software Paraview. Based on the 3D-spatial sediment distributions, effective hydraulic van-Genuchten parameters are calculated using pedotransfer functions. The hydraulic behavior of different sediment distribution (i.e. versions or variations of the catchment's porous body) is calculated using a numerical model developed by one of us (Caviedes-Voullième). Observation data are available from catchment monitoring are available for i) determining the boundary conditions (e.g., precipitation), and ii) the calibration / validation of the model (catchment discharge, ground water). The analysis of multiple sediment distribution scenarios should allow to approximately determine the influx of starting conditions on initial development of hydrological behavior. We present first flow modeling results for a reference (conditioned) catchment model and variations thereof. We will also give an outlook on further methodical development of our approach.

Plasma irregularities in the D-region ionosphere in association with sprite streamer initiation.

PubMed

Qin, Jianqi; Pasko, Victor P; McHarg, Matthew G; Stenbaek-Nielsen, Hans C

2014-05-07

Sprites are spectacular optical emissions in the mesosphere induced by transient lightning electric fields above thunderstorms. Although the streamer nature of sprites has been generally accepted, how these filamentary plasmas are initiated remains a subject of active research. Here we present observational and modelling results showing solid evidence of pre-existing plasma irregularities in association with streamer initiation in the D-region ionosphere. The video observations show that before streamer initiation, kilometre-scale spatial structures descend rapidly with the overall diffuse emissions of the sprite halo, but slow down and stop to form the stationary glow in the vicinity of the streamer onset, from where streamers suddenly emerge. The modelling results reproduce the sub-millisecond halo dynamics and demonstrate that the descending halo structures are optical manifestations of the pre-existing plasma irregularities, which might have been produced by thunderstorm or meteor effects on the D-region ionosphere.

Effect of node attributes on the temporal dynamics of network structure

NASA Astrophysics Data System (ADS)

Momeni, Naghmeh; Fotouhi, Babak

2017-03-01

Many natural and social networks evolve in time and their structures are dynamic. In most networks, nodes are heterogeneous, and their roles in the evolution of structure differ. This paper focuses on the role of individual attributes on the temporal dynamics of network structure. We focus on a basic model for growing networks that incorporates node attributes (which we call "quality"), and we focus on the problem of forecasting the structural properties of the network in arbitrary times for an arbitrary initial network. That is, we address the following question: If we are given a certain initial network with given arbitrary structure and known node attributes, then how does the structure change in time as new nodes with given distribution of attributes join the network? We solve the model analytically and obtain the quality-degree joint distribution and degree correlations. We characterize the role of individual attributes in the position of individual nodes in the hierarchy of connections. We confirm the theoretical findings with Monte Carlo simulations.

A Structured and Unstructured grid Relocatable ocean platform for Forecasting (SURF)

NASA Astrophysics Data System (ADS)

Trotta, Francesco; Fenu, Elisa; Pinardi, Nadia; Bruciaferri, Diego; Giacomelli, Luca; Federico, Ivan; Coppini, Giovanni

2016-11-01

We present a numerical platform named Structured and Unstructured grid Relocatable ocean platform for Forecasting (SURF). The platform is developed for short-time forecasts and is designed to be embedded in any region of the large-scale Mediterranean Forecasting System (MFS) via downscaling. We employ CTD data collected during a campaign around the Elba island to calibrate and validate SURF. The model requires an initial spin up period of a few days in order to adapt the initial interpolated fields and the subsequent solutions to the higher-resolution nested grids adopted by SURF. Through a comparison with the CTD data, we quantify the improvement obtained by SURF model compared to the coarse-resolution MFS model.

On the temporal evolution of long-wavelength mantle structure of the Earth since the early Paleozoic

NASA Astrophysics Data System (ADS)

Zhong, Shijie; Rudolph, Maxwell L.

2015-05-01

The seismic structure of the Earth's lower mantle is characterized by a dominantly degree-2 pattern with the African and Pacific large low shear velocity provinces (i.e., LLSVP) that are separated by circum-Pacific seismically fast anomalies. It is important to understand the origin of such a degree-2 mantle structure and its temporal evolution. In this study, we investigated the effects of plate motion history and mantle viscosity on the temporal evolution of the lower mantle structure since the early Paleozoic by formulating 3-D spherical shell models of thermochemical convection. For convection models with realistic mantle viscosity and no initial structure, it takes about ˜50 Myr to develop dominantly degree-2 lower mantle structure using the published plate motion models for the last either 120 Ma or 250 Ma. However, it takes longer time to develop the mantle structure for more viscous mantle. While the circum-Pangea subduction in plate motion history models promotes the formation of degree-2 mantle structure, the published pre-Pangea plate motions before 330 Ma produce relatively cold lower mantle in the African hemisphere and significant degree-1 structure in the early Pangea (˜300 Ma) or later times, even if the lower mantle has an initially degree-2 structure and a viscosity as high as 1023 Pas. This suggests that the African LLSVP may not be stationary since the early Paleozoic. With the published plate motion models and lower mantle viscosity of 1022 Pas, our mantle convection models suggest that the present-day degree-2 mantle structure may have largely been formed by ˜200 Ma.

Analysis of intelligent hinged shell structures: deployable deformation and shape memory effect

NASA Astrophysics Data System (ADS)

Shi, Guang-Hui; Yang, Qing-Sheng; He, X. Q.

2013-12-01

Shape memory polymers (SMPs) are a class of intelligent materials with the ability to recover their initial shape from a temporarily fixable state when subjected to external stimuli. In this work, the thermo-mechanical behavior of a deployable SMP-based hinged structure is modeled by the finite element method using a 3D constitutive model with shape memory effect. The influences of hinge structure parameters on the nonlinear loading process are investigated. The total shape memory of the processes the hinged structure goes through, including loading at high temperature, decreasing temperature with load carrying, unloading at low temperature and recovering the initial shape with increasing temperature, are illustrated. Numerical results show that the present constitutive theory and the finite element method can effectively predict the complicated thermo-mechanical deformation behavior and shape memory effect of SMP-based hinged shell structures.

Skewness in large-scale structure and non-Gaussian initial conditions

NASA Technical Reports Server (NTRS)

Fry, J. N.; Scherrer, Robert J.

1994-01-01

We compute the skewness of the galaxy distribution arising from the nonlinear evolution of arbitrary non-Gaussian intial conditions to second order in perturbation theory including the effects of nonlinear biasing. The result contains a term identical to that for a Gaussian initial distribution plus terms which depend on the skewness and kurtosis of the initial conditions. The results are model dependent; we present calculations for several toy models. At late times, the leading contribution from the initial skewness decays away relative to the other terms and becomes increasingly unimportant, but the contribution from initial kurtosis, previously overlooked, has the same time dependence as the Gaussian terms. Observations of a linear dependence of the normalized skewness on the rms density fluctuation therefore do not necessarily rule out initially non-Gaussian models. We also show that with non-Gaussian initial conditions the first correction to linear theory for the mean square density fluctuation is larger than for Gaussian models.

Model correlation and damage location for large space truss structures: Secant method development and evaluation

NASA Technical Reports Server (NTRS)

Smith, Suzanne Weaver; Beattie, Christopher A.

1991-01-01

On-orbit testing of a large space structure will be required to complete the certification of any mathematical model for the structure dynamic response. The process of establishing a mathematical model that matches measured structure response is referred to as model correlation. Most model correlation approaches have an identification technique to determine structural characteristics from the measurements of the structure response. This problem is approached with one particular class of identification techniques - matrix adjustment methods - which use measured data to produce an optimal update of the structure property matrix, often the stiffness matrix. New methods were developed for identification to handle problems of the size and complexity expected for large space structures. Further development and refinement of these secant-method identification algorithms were undertaken. Also, evaluation of these techniques is an approach for model correlation and damage location was initiated.

Finite Element Modeling of In-Situ Stresses near Salt Bodies

NASA Astrophysics Data System (ADS)

Sanz, P.; Gray, G.; Albertz, M.

2011-12-01

The in-situ stress field is modified around salt bodies because salt rock has no ability to sustain shear stresses. A reliable prediction of stresses near salt is important for planning safe and economic drilling programs. A better understanding of in-situ stresses before drilling can be achieved using finite element models that account for the creeping salt behavior and the elastoplastic response of the surrounding sediments. Two different geomechanical modeling techniques can be distinguished: "dynamic" modeling and "static" modeling. "Dynamic" models, also known as forward models, simulate the development of structural processes in geologic time. This technique provides the evolution of stresses and so it is used to simulate the initiation and development of structural features, such as, faults, folds, fractures, and salt diapers. The original or initial configuration and the unknown final configuration of forward models are usually significantly different therefore geometric non-linearities need to be considered. These models may be difficult to constrain when different tectonic, deposition, and erosion events, and the timing among them, needs to be accounted for. While dynamic models provide insight into the stress evolution, in many cases is very challenging, if not impossible, to forward model a configuration to its known present-day geometry; particularly in the case of salt layers that evolve into highly irregular and complex geometries. Alternatively, "static" models use the present-day geometry and present-day far-field stresses to estimate the present-day in-situ stress field inside a domain. In this case, it is appropriate to use a small deformation approach because initial and final configurations should be very similar, and more important, because the equilibrium of stresses should be stated in the present-day initial configuration. The initial stresses and the applied boundary conditions are constrained by the geologic setting and available data. This modeling technique does not predict the evolution of structural elements or stresses with time; therefore it does not provide any insight into the formation of fractures that were previously developed under a different stress condition or the development of overpressure generated by a high sedimentation rate. This work provides a validation for predicting in-situ stresses near salt using "static" models. We compare synthetic examples using both modeling techniques and show that stresses near salt predicted with "static" models are comparable to the ones generated by "dynamic" models.

Advanced Mechanistic 3D Spatial Modeling and Analysis Methods to Accurately Represent Nuclear Facility External Event Scenarios

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

Sezen, Halil; Aldemir, Tunc; Denning, R.

Probabilistic risk assessment of nuclear power plants initially focused on events initiated by internal faults at the plant, rather than external hazards including earthquakes and flooding. Although the importance of external hazards risk analysis is now well recognized, the methods for analyzing low probability external hazards rely heavily on subjective judgment of specialists, often resulting in substantial conservatism. This research developed a framework to integrate the risk of seismic and flooding events using realistic structural models and simulation of response of nuclear structures. The results of four application case studies are presented.

Quantifying Wrinkle Features of Thin Membrane Structures

NASA Technical Reports Server (NTRS)

Jacobson, Mindy B.; Iwasa, Takashi; Naton, M. C.

2004-01-01

For future micro-systems utilizing membrane based structures, quantified predictions of wrinkling behavior in terms of amplitude, angle and wavelength are needed to optimize the efficiency and integrity of such structures, as well as their associated control systems. For numerical analyses performed in the past, limitations on the accuracy of membrane distortion simulations have often been related to the assumptions made. This work demonstrates that critical assumptions include: effects of gravity, supposed initial or boundary conditions, and the type of element used to model the membrane. In this work, a 0.2 m x 02 m membrane is treated as a structural material with non-negligible bending stiffness. Finite element modeling is used to simulate wrinkling behavior due to a constant applied in-plane shear load. Membrane thickness, gravity effects, and initial imperfections with respect to flatness were varied in numerous nonlinear analysis cases. Significant findings include notable variations in wrinkle modes for thickness in the range of 50 microns to 1000 microns, which also depend on the presence of an applied gravity field. However, it is revealed that relationships between overall strain energy density and thickness for cases with differing initial conditions are independent of assumed initial conditions. In addition, analysis results indicate that the relationship between wrinkle amplitude scale (W/t) and structural scale (L/t) is independent of the nonlinear relationship between thickness and stiffness.

Evaluating Attitudes, Skill, and Performance in a Learning-Enhanced Quantitative Methods Course: A Structural Modeling Approach.

ERIC Educational Resources Information Center

Harlow, Lisa L.; Burkholder, Gary J.; Morrow, Jennifer A.

2002-01-01

Used a structural modeling approach to evaluate relations among attitudes, initial skills, and performance in a Quantitative Methods course that involved students in active learning. Results largely confirmed hypotheses offering support for educational reform efforts that propose actively involving students in the learning process, especially in…

Maternal Influences on Asian American-Pacific Islander Adolescents' Perceived Maternal Sexual Expectations and Their Sexual Initiation

ERIC Educational Resources Information Center

Kao, Tsui-Sui Annie; Loveland-Cherry, Carol; Guthrie, Barbara

2010-01-01

Maternal influences on adolescents' sexual initiation have been examined over two time points in 433 Asian American-Pacific Islander (AAPI) adolescents in a secondary analysis of the Add Health data set using structural equation modeling. A longitudinal model built on a preliminary qualitative study is used to examine the fit between data and…

Simulations of the formation, evolution and clustering of galaxies and quasars.

PubMed

Springel, Volker; White, Simon D M; Jenkins, Adrian; Frenk, Carlos S; Yoshida, Naoki; Gao, Liang; Navarro, Julio; Thacker, Robert; Croton, Darren; Helly, John; Peacock, John A; Cole, Shaun; Thomas, Peter; Couchman, Hugh; Evrard, August; Colberg, Jörg; Pearce, Frazer

2005-06-02

The cold dark matter model has become the leading theoretical picture for the formation of structure in the Universe. This model, together with the theory of cosmic inflation, makes a clear prediction for the initial conditions for structure formation and predicts that structures grow hierarchically through gravitational instability. Testing this model requires that the precise measurements delivered by galaxy surveys can be compared to robust and equally precise theoretical calculations. Here we present a simulation of the growth of dark matter structure using 2,160(3) particles, following them from redshift z = 127 to the present in a cube-shaped region 2.230 billion lightyears on a side. In postprocessing, we also follow the formation and evolution of the galaxies and quasars. We show that baryon-induced features in the initial conditions of the Universe are reflected in distorted form in the low-redshift galaxy distribution, an effect that can be used to constrain the nature of dark energy with future generations of observational surveys of galaxies.

A coupling of homology modeling with multiple molecular dynamics simulation for identifying representative conformation of GPCR structures: a case study on human bombesin receptor subtype-3.

PubMed

Nowroozi, Amin; Shahlaei, Mohsen

2017-02-01

In this study, a computational pipeline was therefore devised to overcome homology modeling (HM) bottlenecks. The coupling of HM with molecular dynamics (MD) simulation is useful in that it tackles the sampling deficiency of dynamics simulations by providing good-quality initial guesses for the native structure. Indeed, HM also relaxes the severe requirement of force fields to explore the huge conformational space of protein structures. In this study, the interaction between the human bombesin receptor subtype-3 and MK-5046 was investigated integrating HM, molecular docking, and MD simulations. To improve conformational sampling in typical MD simulations of GPCRs, as in other biomolecules, multiple trajectories with different initial conditions can be employed rather than a single long trajectory. Multiple MD simulations of human bombesin receptor subtype-3 with different initial atomic velocities are applied to sample conformations in the vicinity of the structure generated by HM. The backbone atom conformational space distribution of replicates is analyzed employing principal components analysis. As a result, the averages of structural and dynamic properties over the twenty-one trajectories differ significantly from those obtained from individual trajectories.

Protein folding, protein structure and the origin of life: Theoretical methods and solutions of dynamical problems

NASA Technical Reports Server (NTRS)

Weaver, D. L.

1982-01-01

Theoretical methods and solutions of the dynamics of protein folding, protein aggregation, protein structure, and the origin of life are discussed. The elements of a dynamic model representing the initial stages of protein folding are presented. The calculation and experimental determination of the model parameters are discussed. The use of computer simulation for modeling protein folding is considered.

Structural modelling and phylogenetic analyses of PgeIF4A2 (Eukaryotic translation initiation factor) from Pennisetum glaucum reveal signature motifs with a role in stress tolerance and development

PubMed Central

Agarwal, Aakrati; Mudgil, Yashwanti; Pandey, Saurabh; Fartyal, Dhirendra; Reddy, Malireddy K

2016-01-01

Eukaryotic translation initiation factor 4A (eIF4A) is an indispensable component of the translation machinery and also play a role in developmental processes and stress alleviation in plants and animals. Different eIF4A isoforms are present in the cytosol of the cell, namely, eIF4A1, eIF4A2, and eIF4A3 and their expression is tightly regulated in cap-dependent translation. We revealed the structural model of PgeIF4A2 protein using the crystal structure of Homo sapiens eIF4A3 (PDB ID: 2J0S) as template by Modeller 9.12. The resultant PgeIF4A2 model structure was refined by PROCHECK, ProSA, Verify3D and RMSD that showed the model structure is reliable with 77 % amino acid sequence identity with template. Investigation revealed two conserved signatures for ATP-dependent RNA Helicase DEAD-box conserved site (VLDEADEML) and RNA helicase DEAD-box type, Q-motif in sheet-turn-helix and α-helical region respectively. All these conserved motifs are responsible for response during developmental stages and stress tolerance in plants. PMID:28358146

Structural modelling and phylogenetic analyses of PgeIF4A2 (Eukaryotic translation initiation factor) from Pennisetum glaucum reveal signature motifs with a role in stress tolerance and development.

PubMed

Agarwal, Aakrati; Mudgil, Yashwanti; Pandey, Saurabh; Fartyal, Dhirendra; Reddy, Malireddy K

2016-01-01

Eukaryotic translation initiation factor 4A (eIF4A) is an indispensable component of the translation machinery and also play a role in developmental processes and stress alleviation in plants and animals. Different eIF4A isoforms are present in the cytosol of the cell, namely, eIF4A1, eIF4A2, and eIF4A3 and their expression is tightly regulated in cap-dependent translation. We revealed the structural model of PgeIF4A2 protein using the crystal structure of Homo sapiens eIF4A3 (PDB ID: 2J0S) as template by Modeller 9.12. The resultant PgeIF4A2 model structure was refined by PROCHECK, ProSA, Verify3D and RMSD that showed the model structure is reliable with 77 % amino acid sequence identity with template. Investigation revealed two conserved signatures for ATP-dependent RNA Helicase DEAD-box conserved site (VLDEADEML) and RNA helicase DEAD-box type, Q-motif in sheet-turn-helix and α-helical region respectively. All these conserved motifs are responsible for response during developmental stages and stress tolerance in plants.

A model of roles and responsibilities in oral health promotion based on perspectives of a community-based initiative for pre-school children in the U.K.

PubMed

Henderson, E; Rubin, G

2014-03-01

(i) To explore dental, school and family perspectives of an oral health promotion (OHP) initiative to improve access for pre-school children in deprived communities; (ii) to develop a model of roles and responsibilities for OHP in community settings. Semi-structured focus groups (n = 6) with dental practice staff (n = 24), and semi-structured interviews with school staff (n = 9) and parents and children (n = 4) who were involved in an OHP initiative for pre-school children. Framework analysis was applied to identify themes. Themes were used to develop a model of roles and responsibilities for OHP, based on the WHO Planning and evaluating health promotion model. Respondents subscribed to a community-based approach to improving access to dental services for pre-school children in deprived areas, with an emphasis on shared responsibility and communication. In addition to macro-level actions in directing health policy and services, commissioners were held responsible for investing in micro-level actions, such as funding OHP training and involving parents, and meso-level actions such as reducing barriers to access. The model we have developed builds on WHO recommendations on health promotion to identify the key roles and responsibilities that should be incorporated into further initiatives in OHP.

Diagnosing the influence of model structure on the simulation of water, energy and carbon fluxes on bark beetle infested forests

NASA Astrophysics Data System (ADS)

Gochis, D. J.; Gutmann, E. D.; Brooks, P. D.; Reed, D. E.; Ewers, B. E.; Pendall, E.; Biederman, J. A.; Harpold, A. A.; Barnard, H. R.; Hu, J.

2011-12-01

Forest dynamics induced by insect infestation can have a significant, local impact on plant physiological regulation of water, energy and carbon fluxes. Rapid mortality succeeded by more gradually varying land cover changes are presently thought to initiate a cascade of changes to water, energy and carbon budgets at the forest stand scale. Initial model sensitivity results have suggested very strong changes in land-atmosphere exchanges of these variables. Specifically, model results from the Noah land surface model, a relatively simple model, have suggested that loss of transpiration function may result in a nearly 50% increase in seasonal soil moisture values and similar increases in runoff production for locations in the central Rocky Mountains. However, differing model structures, such as the representation of plant canopy architecture, snowpack dynamics, dynamic vegetation and hillslope hydrologic processes, may significantly confound the synthesis of results from different modeling systems. We assess the performance of new suite of model simulations from three different land surface models of differing model structures and complexity levels against a comprehensive set of field observations of land surface flux and state variables. The focus of the analysis is in diagnosing how model structure influences changes in energy, water and carbon budget partitioning prior to and following insect infestation. Specific emphasis in this presentation is placed on verifying variables that characterize top of canopy and within canopy energy and water fluxes. We conclude the presentation with a set of recommendations about the advantages and disadvantages of various model structures in their simulation of insect driven forest dynamics.

Modeling disordered protein interactions from biophysical principles

PubMed Central

Christoffer, Charles; Terashi, Genki

2017-01-01

Disordered protein-protein interactions (PPIs), those involving a folded protein and an intrinsically disordered protein (IDP), are prevalent in the cell, including important signaling and regulatory pathways. IDPs do not adopt a single dominant structure in isolation but often become ordered upon binding. To aid understanding of the molecular mechanisms of disordered PPIs, it is crucial to obtain the tertiary structure of the PPIs. However, experimental methods have difficulty in solving disordered PPIs and existing protein-protein and protein-peptide docking methods are not able to model them. Here we present a novel computational method, IDP-LZerD, which models the conformation of a disordered PPI by considering the biophysical binding mechanism of an IDP to a structured protein, whereby a local segment of the IDP initiates the interaction and subsequently the remaining IDP regions explore and coalesce around the initial binding site. On a dataset of 22 disordered PPIs with IDPs up to 69 amino acids, successful predictions were made for 21 bound and 18 unbound receptors. The successful modeling provides additional support for biophysical principles. Moreover, the new technique significantly expands the capability of protein structure modeling and provides crucial insights into the molecular mechanisms of disordered PPIs. PMID:28394890

An Experimentally Robust Model of Monomeric Apolipoprotein A-I Created from a Chimera of Two X-ray Structures and Molecular Dynamics Simulations

PubMed Central

2015-01-01

High-density lipoprotein (HDL) retards atherosclerosis by accepting cholesterol from the artery wall. However, the structure of the proposed acceptor, monomeric apolipoprotein A-I (apoA-I), the major protein of HDL, is poorly understood. Two published models for monomeric apoA-I used cross-linking distance constraints to derive best fit conformations. This approach has limitations. (i) Cross-linked peptides provide no information about secondary structure. (ii) A protein chain can be folded in multiple ways to create a best fit. (iii) Ad hoc folding of a secondary structure is unlikely to produce a stable orientation of hydrophobic and hydrophilic residues. To address these limitations, we used a different approach. We first noted that the dimeric apoA-I crystal structure, (Δ185–243)apoA-I, is topologically identical to a monomer in which helix 5 forms a helical hairpin, a monomer with a hydrophobic cleft running the length of the molecule. We then realized that a second crystal structure, (Δ1–43)apoA-I, contains a C-terminal structure that fits snuggly via aromatic and hydrophobic interactions into the hydrophobic cleft. Consequently, we combined these crystal structures into an initial model that was subjected to molecular dynamics simulations. We tested the initial and simulated models and the two previously published models in three ways: against two published data sets (domains predicted to be helical by H/D exchange and six spin-coupled residues) and against our own experimentally determined cross-linking distance constraints. We note that the best fit simulation model, superior by all tests to previously published models, has dynamic features of a molten globule with interesting implications for the functions of apoA-I. PMID:25423138

Ares I-X Upper Stage Simulator Structural Analyses Supporting the NESC Critical Initial Flaw Size Assessment

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.; Phillips, Dawn R.; Raju, Ivatury S.

2008-01-01

The structural analyses described in the present report were performed in support of the NASA Engineering and Safety Center (NESC) Critical Initial Flaw Size (CIFS) assessment for the ARES I-X Upper Stage Simulator (USS) common shell segment. The structural analysis effort for the NESC assessment had three thrusts: shell buckling analyses, detailed stress analyses of the single-bolt joint test; and stress analyses of two-segment 10 degree-wedge models for the peak axial tensile running load. Elasto-plastic, large-deformation simulations were performed. Stress analysis results indicated that the stress levels were well below the material yield stress for the bounding axial tensile design load. This report also summarizes the analyses and results from parametric studies on modeling the shell-to-gusset weld, flange-surface mismatch, bolt preload, and washer-bearing-surface modeling. These analyses models were used to generate the stress levels specified for the fatigue crack growth assessment using the design load with a factor of safety.

Oscillating water column structural model

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

Copeland, Guild; Bull, Diana L; Jepsen, Richard Alan

2014-09-01

An oscillating water column (OWC) wave energy converter is a structure with an opening to the ocean below the free surface, i.e. a structure with a moonpool. Two structural models for a non-axisymmetric terminator design OWC, the Backward Bent Duct Buoy (BBDB) are discussed in this report. The results of this structural model design study are intended to inform experiments and modeling underway in support of the U.S. Department of Energy (DOE) initiated Reference Model Project (RMP). A detailed design developed by Re Vision Consulting used stiffeners and girders to stabilize the structure against the hydrostatic loads experienced by amore » BBDB device. Additional support plates were added to this structure to account for loads arising from the mooring line attachment points. A simplified structure was designed in a modular fashion. This simplified design allows easy alterations to the buoyancy chambers and uncomplicated analysis of resulting changes in buoyancy.« less

Mimicking the action of folding chaperones by Hamiltonian replica-exchange molecular dynamics simulations: application in the refinement of de novo models.

PubMed

Fan, Hao; Periole, Xavier; Mark, Alan E

2012-07-01

The efficiency of using a variant of Hamiltonian replica-exchange molecular dynamics (Chaperone H-replica-exchange molecular dynamics [CH-REMD]) for the refinement of protein structural models generated de novo is investigated. In CH-REMD, the interaction between the protein and its environment, specifically, the electrostatic interaction between the protein and the solvating water, is varied leading to cycles of partial unfolding and refolding mimicking some aspects of folding chaperones. In 10 of the 15 cases examined, the CH-REMD approach sampled structures in which the root-mean-square deviation (RMSD) of secondary structure elements (SSE-RMSD) with respect to the experimental structure was more than 1.0 Å lower than the initial de novo model. In 14 of the 15 cases, the improvement was more than 0.5 Å. The ability of three different statistical potentials to identify near-native conformations was also examined. Little correlation between the SSE-RMSD of the sampled structures with respect to the experimental structure and any of the scoring functions tested was found. The most effective scoring function tested was the DFIRE potential. Using the DFIRE potential, the SSE-RMSD of the best scoring structures was on average 0.3 Å lower than the initial model. Overall the work demonstrates that targeted enhanced-sampling techniques such as CH-REMD can lead to the systematic refinement of protein structural models generated de novo but that improved potentials for the identification of near-native structures are still needed. Copyright © 2012 Wiley Periodicals, Inc.

Quantitative Restoration of the Evolution of Mantle Structures Using Data Assimilation

NASA Astrophysics Data System (ADS)

Ismail-Zadeh, A.; Schubert, G.; Tsepelev, I.

2008-12-01

Rapid progress in imaging deep Earth structures and in studies of physical and chemical properties of mantle rocks facilitates research in assimilation of data related to mantle dynamics. We present a quantitative approach to assimilation of geophysical and geodetic data, which allows for incorporating observations and unknown initial conditions for mantle temperature and flow into a three-dimensional dynamic model in order to determine the initial conditions in the geological past. Once the conditions are determined the evolution of mantle structures can be restore backward in time. We apply data assimilation techniques to model the evolution of mantle plumes and lithospheric slabs. We show that the geometry of the mantle structures changes with time diminishing the degree of surface curvature of the structures, because the heat conduction smoothes the complex thermal surfaces of mantle bodies with time. Present seismic tomography images of mantle structures do not allow definition of the sharp shapes of these structures. Assimilation of mantle temperature and flow to the geological past instead provides a quantitative tool to restore thermal shapes of prominent structures in the past from their diffusive shapes at present.

Reaction Wheel Disturbance Model Extraction Software - RWDMES

NASA Technical Reports Server (NTRS)

Blaurock, Carl

2009-01-01

The RWDMES is a tool for modeling the disturbances imparted on spacecraft by spinning reaction wheels. Reaction wheels are usually the largest disturbance source on a precision pointing spacecraft, and can be the dominating source of pointing error. Accurate knowledge of the disturbance environment is critical to accurate prediction of the pointing performance. In the past, it has been difficult to extract an accurate wheel disturbance model since the forcing mechanisms are difficult to model physically, and the forcing amplitudes are filtered by the dynamics of the reaction wheel. RWDMES captures the wheel-induced disturbances using a hybrid physical/empirical model that is extracted directly from measured forcing data. The empirical models capture the tonal forces that occur at harmonics of the spin rate, and the broadband forces that arise from random effects. The empirical forcing functions are filtered by a physical model of the wheel structure that includes spin-rate-dependent moments (gyroscopic terms). The resulting hybrid model creates a highly accurate prediction of wheel-induced forces. It accounts for variation in disturbance frequency, as well as the shifts in structural amplification by the whirl modes, as the spin rate changes. This software provides a point-and-click environment for producing accurate models with minimal user effort. Where conventional approaches may take weeks to produce a model of variable quality, RWDMES can create a demonstrably high accuracy model in two hours. The software consists of a graphical user interface (GUI) that enables the user to specify all analysis parameters, to evaluate analysis results and to iteratively refine the model. Underlying algorithms automatically extract disturbance harmonics, initialize and tune harmonic models, and initialize and tune broadband noise models. The component steps are described in the RWDMES user s guide and include: converting time domain data to waterfall PSDs (power spectral densities); converting PSDs to order analysis data; extracting harmonics; initializing and simultaneously tuning a harmonic model and a wheel structural model; initializing and tuning a broadband model; and verifying the harmonic/broadband/structural model against the measurement data. Functional operation is through a MATLAB GUI that loads test data, performs the various analyses, plots evaluation data for assessment and refinement of analysis parameters, and exports the data to documentation or downstream analysis code. The harmonic models are defined as specified functions of frequency, typically speed-squared. The reaction wheel structural model is realized as mass, damping, and stiffness matrices (typically from a finite element analysis package) with the addition of a gyroscopic forcing matrix. The broadband noise model is realized as a set of speed-dependent filters. The tuning of the combined model is performed using nonlinear least squares techniques. RWDMES is implemented as a MATLAB toolbox comprising the Fit Manager for performing the model extraction, Data Manager for managing input data and output models, the Gyro Manager for modifying wheel structural models, and the Harmonic Editor for evaluating and tuning harmonic models. This software was validated using data from Goodrich E wheels, and from GSFC Lunar Reconnaissance Orbiter (LRO) wheels. The validation testing proved that RWDMES has the capability to extract accurate disturbance models from flight reaction wheels with minimal user effort.

Regulatory focus as a mediator of the influence of initiating structure and servant leadership on employee behavior.

PubMed

Neubert, Mitchell J; Kacmar, K Michele; Carlson, Dawn S; Chonko, Lawrence B; Roberts, James A

2008-11-01

In this research, the authors test a model in which the regulatory focus of employees at work mediates the influence of leadership on employee behavior. In a nationally representative sample of 250 workers who responded over 2 time periods, prevention focus mediated the relationship of initiating structure to in-role performance and deviant behavior, whereas promotion focus mediated the relationship of servant leadership to helping and creative behavior. The results indicate that even though initiating structure and servant leadership share some variance in explaining other variables, each leadership style incrementally predicts disparate outcomes after controlling for the other style and dispositional tendencies. A new regulatory focus scale, the Work Regulatory Focus (WRF) Scale, also was developed and initially validated for this study. Implications for the results and the WRF Scale are discussed.

Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.

PubMed

Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

2016-02-01

Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/.

Interactive graphic editing tools in bioluminescent imaging simulation

NASA Astrophysics Data System (ADS)

Li, Hui; Tian, Jie; Luo, Jie; Wang, Ge; Cong, Wenxiang

2005-04-01

It is a challenging task to accurately describe complicated biological tissues and bioluminescent sources in bioluminescent imaging simulation. Several graphic editing tools have been developed to efficiently model each part of the bioluminescent simulation environment and to interactively correct or improve the initial models of anatomical structures or bioluminescent sources. There are two major types of graphic editing tools: non-interactive tools and interactive tools. Geometric building blocks (i.e. regular geometric graphics and superquadrics) are applied as non-interactive tools. To a certain extent, complicated anatomical structures and bioluminescent sources can be approximately modeled by combining a sufficient large number of geometric building blocks with Boolean operators. However, those models are too simple to describe the local features and fine changes in 2D/3D irregular contours. Therefore, interactive graphic editing tools have been developed to facilitate the local modifications of any initial surface model. With initial models composed of geometric building blocks, interactive spline mode is applied to conveniently perform dragging and compressing operations on 2D/3D local surface of biological tissues and bioluminescent sources inside the region/volume of interest. Several applications of the interactive graphic editing tools will be presented in this article.

Recent Developments in Transformational Grammar.

ERIC Educational Resources Information Center

Jacobs, Roderick A.

1969-01-01

In the years following the appearance of Noam Chomsky's book, "Syntactic Structures," in 1957, transformational grammarians modified and improved his initial model of language. The notion of a deep structure of meaning underlying a sentence's surface structure was revised to embody elements representing negation, command, and interrogation, and to…

Ask Questions to Encourage Questions Asked

ERIC Educational Resources Information Center

belcastro, sarah-marie

2017-01-01

We delineate some types of structured practice (modeling, requests, feedback, and space-making) that help students learn to pose appropriate questions and to initiate exploration of those questions. Developing skills requires practice, so we suggest ways to embed structured practice into existing class sessions. Including structured practice is…

SHM-Based Probabilistic Fatigue Life Prediction for Bridges Based on FE Model Updating

PubMed Central

Lee, Young-Joo; Cho, Soojin

2016-01-01

Fatigue life prediction for a bridge should be based on the current condition of the bridge, and various sources of uncertainty, such as material properties, anticipated vehicle loads and environmental conditions, make the prediction very challenging. This paper presents a new approach for probabilistic fatigue life prediction for bridges using finite element (FE) model updating based on structural health monitoring (SHM) data. Recently, various types of SHM systems have been used to monitor and evaluate the long-term structural performance of bridges. For example, SHM data can be used to estimate the degradation of an in-service bridge, which makes it possible to update the initial FE model. The proposed method consists of three steps: (1) identifying the modal properties of a bridge, such as mode shapes and natural frequencies, based on the ambient vibration under passing vehicles; (2) updating the structural parameters of an initial FE model using the identified modal properties; and (3) predicting the probabilistic fatigue life using the updated FE model. The proposed method is demonstrated by application to a numerical model of a bridge, and the impact of FE model updating on the bridge fatigue life is discussed. PMID:26950125

DNA condensation and size effects of DNA condensation agent

NASA Astrophysics Data System (ADS)

Liu, Yan-Hui; Jiang, Chong-Ming; Guo, Xin-Miao; Tang, Yan-Lin; Hu, Lin

2013-08-01

Based on the model of the strong correlation of counterions condensed on DNA molecule, by tailoring interaction potential, interduplex spacing and correlation spacing between condensed counterions on DNA molecule and interduplex spacing fluctuation strength, toroidal configuration, rod-like configuration and two-hole configurations are possible. The size effects of counterion structure on the toroidal structure can be detected by this model. The autocorrelation function of the tangent vectors is found as an effective way to detect the structure of toroidal conformations and the generic pathway of the process of DNA condensation. The generic pathway of all of the configurations involves an initial nucleation loop, and the next part of the DNA chain is folded on the top of the initial nucleation loop with different manners, in agreement with the recent experimental results.

Probing the solar core with low-degree p modes

NASA Astrophysics Data System (ADS)

Roxburgh, I. W.; Vorontsov, S. V.

2002-01-01

We address the question of what could be learned about the solar core structure if the seismic data were limited to low-degree modes only. The results of three different experiments are described. The first is the linearized structural inversion of the p-mode frequencies of a solar model modified slightly in the energy-generating core, using the original (unmodified) model as an initial guess. In the second experiment, we invert the solar p-mode frequencies measured in the 32-month subset of BiSON data (Chaplin et al. 1998), degraded with additional 0.1 μHz random errors, using a model of 2.6 Gyr age from the solar evolutionary sequence as an initial approximation. This second inversion is non-linear. In the third experiment, we compare the same set of BiSON frequencies with current reference solar model.

Fault-related fold styles and progressions in fold-thrust belts: Insights from sandbox modeling

NASA Astrophysics Data System (ADS)

Yan, Dan-Ping; Xu, Yan-Bo; Dong, Zhou-Bin; Qiu, Liang; Zhang, Sen; Wells, Michael

2016-03-01

Fault-related folds of variable structural styles and assemblages commonly coexist in orogenic belts with competent-incompetent interlayered sequences. Despite their commonality, the kinematic evolution of these structural styles and assemblages are often loosely constrained because multiple solutions exist in their structural progression during tectonic restoration. We use a sandbox modeling instrument with a particle image velocimetry monitor to test four designed sandbox models with multilayer competent-incompetent materials. Test results reveal that decollement folds initiate along selected incompetent layers with decreasing velocity difference and constant vorticity difference between the hanging wall and footwall of the initial fault tips. The decollement folds are progressively converted to fault-propagation folds and fault-bend folds through development of fault ramps breaking across competent layers and are followed by propagation into fault flats within an upper incompetent layer. Thick-skinned thrust is produced by initiating a decollement fault within the metamorphic basement. Progressive thrusting and uplifting of the thick-skinned thrust trigger initiation of the uppermost incompetent decollement with formation of a decollement fold and subsequent converting to fault-propagation and fault-bend folds, which combine together to form imbricate thrust. Breakouts at the base of the early formed fault ramps along the lowest incompetent layers, which may correspond to basement-cover contacts, domes the upmost decollement and imbricate thrusts to form passive roof duplexes and constitute the thin-skinned thrust belt. Structural styles and assemblages in each of tectonic stages are similar to that in the representative orogenic belts in the South China, Southern Appalachians, and Alpine orogenic belts.

A thermo-elastoplastic model for soft rocks considering structure

NASA Astrophysics Data System (ADS)

He, Zuoyue; Zhang, Sheng; Teng, Jidong; Xiong, Yonglin

2017-11-01

In the fields of nuclear waste geological deposit, geothermy and deep mining, the effects of temperature on the mechanical behaviors of soft rocks cannot be neglected. Experimental data in the literature also showed that the structure of soft rocks cannot be ignored. Based on the superloading yield surface and the concept of temperature-deduced equivalent stress, a thermo-elastoplastic model for soft rocks is proposed considering the structure. Compared to the superloading yield surface, only one parameter is added, i.e. the linear thermal expansion coefficient. The predicted results and the comparisons with experimental data in the literature show that the proposed model is capable of simultaneously describing heat increase and heat decrease of soft rocks. A stronger initial structure leads to a greater strength of the soft rocks. Heat increase and heat decrease can be converted between each other due to the change of the initial structure of soft rocks. Furthermore, regardless of the heat increase or heat decrease, a larger linear thermal expansion coefficient or a greater temperature always leads to a much rapider degradation of the structure. The degradation trend will be more obvious for the coupled greater values of linear thermal expansion coefficient and temperature. Lastly, compared to heat decrease, the structure will degrade more easily in the case of heat increase.

Implementation strategies influence the structure, process and outcome of quality systems: an empirical study of hospital departments in Sweden.

PubMed

Kunkel, S; Rosenqvist, U; Westerling, R

2009-02-01

To analyse whether the organisation of quality systems (structure, process, and outcome) is related to how these systems were implemented (implementation prerequisites, cooperation between managers and staff, and source of initiative). A questionnaire was developed, piloted and distributed to 600 hospital departments. Questions were included to reflect implementation prerequisites (adequate resources, competence, problem-solving capacity and high expectations), cooperative implementation, source of initiative (manager, staff and purchaser), structure (resources and administration), process (culture and cooperation) and outcome (goal evaluation and competence development). The adjusted response rate was 75%. Construct validity and reliability was assessed by confirmatory factor analysis, and Cronbach alpha scores were calculated. The relationships among the variables were analysed with structural equation modelling with LISREL. Implementation prerequisites were highly related to structure (0.51) and process (0.33). Cooperative implementation was associated with process (0.26) and outcome (0.34). High manager initiative was related to structure (0.19) and process (0.17). The numbers in parentheses can be interpreted as correlations. Construct validity was good, and reliability was excellent for all factors (Cronbach alpha>0.78). The model was a good representation of reality (model fit p value = 0.082). The implementation of organisationally demanding quality systems may require managers to direct and lead the process while assuring that their staff get opportunities to contribute to the planning and designing of the new system. This would correspond to a cooperative implementation strategy rather than to top-down or bottom-up strategies. The results of this study could be used to adjust implementation processes.

Molecular modeling of calmodulin: a comparison with crystallographic data

NASA Technical Reports Server (NTRS)

McDonald, J. J.; Rein, R.

1989-01-01

Two methods of side-chain placement on a modeled protein have been examined. Two molecular models of calmodulin were constructed that differ in the treatment of side chains prior to optimization of the molecule. A virtual bond analysis program developed by Purisima and Scheraga was used to determine the backbone conformation based on 2.2 angstroms resolution C alpha coordinates for the molecules. In the first model, side chains were initially constructed in an extended conformation. In the second model, a conformational grid search technique was employed. Calcium ions were treated explicitly during energy optimization using CHARMM. The models are compared to a recently published refined crystal structure of calmodulin. The results indicate that the initial choices for side-chains, but also significant effects on the main-chain conformation and supersecondary structure. The conformational differences are discussed. Analysis of these and other methods makes possible the formulation of a methodology for more appropriate side-chain placement in modeled proteins.

Ensemble learning of inverse probability weights for marginal structural modeling in large observational datasets.

PubMed

Gruber, Susan; Logan, Roger W; Jarrín, Inmaculada; Monge, Susana; Hernán, Miguel A

2015-01-15

Inverse probability weights used to fit marginal structural models are typically estimated using logistic regression. However, a data-adaptive procedure may be able to better exploit information available in measured covariates. By combining predictions from multiple algorithms, ensemble learning offers an alternative to logistic regression modeling to further reduce bias in estimated marginal structural model parameters. We describe the application of two ensemble learning approaches to estimating stabilized weights: super learning (SL), an ensemble machine learning approach that relies on V-fold cross validation, and an ensemble learner (EL) that creates a single partition of the data into training and validation sets. Longitudinal data from two multicenter cohort studies in Spain (CoRIS and CoRIS-MD) were analyzed to estimate the mortality hazard ratio for initiation versus no initiation of combined antiretroviral therapy among HIV positive subjects. Both ensemble approaches produced hazard ratio estimates further away from the null, and with tighter confidence intervals, than logistic regression modeling. Computation time for EL was less than half that of SL. We conclude that ensemble learning using a library of diverse candidate algorithms offers an alternative to parametric modeling of inverse probability weights when fitting marginal structural models. With large datasets, EL provides a rich search over the solution space in less time than SL with comparable results. Copyright © 2014 John Wiley & Sons, Ltd.

Ensemble learning of inverse probability weights for marginal structural modeling in large observational datasets

PubMed Central

Gruber, Susan; Logan, Roger W.; Jarrín, Inmaculada; Monge, Susana; Hernán, Miguel A.

2014-01-01

Inverse probability weights used to fit marginal structural models are typically estimated using logistic regression. However a data-adaptive procedure may be able to better exploit information available in measured covariates. By combining predictions from multiple algorithms, ensemble learning offers an alternative to logistic regression modeling to further reduce bias in estimated marginal structural model parameters. We describe the application of two ensemble learning approaches to estimating stabilized weights: super learning (SL), an ensemble machine learning approach that relies on V -fold cross validation, and an ensemble learner (EL) that creates a single partition of the data into training and validation sets. Longitudinal data from two multicenter cohort studies in Spain (CoRIS and CoRIS-MD) were analyzed to estimate the mortality hazard ratio for initiation versus no initiation of combined antiretroviral therapy among HIV positive subjects. Both ensemble approaches produced hazard ratio estimates further away from the null, and with tighter confidence intervals, than logistic regression modeling. Computation time for EL was less than half that of SL. We conclude that ensemble learning using a library of diverse candidate algorithms offers an alternative to parametric modeling of inverse probability weights when fitting marginal structural models. With large datasets, EL provides a rich search over the solution space in less time than SL with comparable results. PMID:25316152

Detailed Post-Soft Impact Progressive Damage Assessment for Hybrid Structure Jet Engines

NASA Technical Reports Server (NTRS)

Siddens, Aaron; Bayandor, Javid; Celestina, Mark L.

2014-01-01

Currently, certification of engine designs for resistance to bird strike is reliant on physical tests. Predictive modeling of engine structural damage has mostly been limited to evaluation of individual forward section components, such as fan blades within a fixed frame of reference, to direct impact with a bird. Such models must be extended to include interactions among engine components under operating conditions to evaluate the full extent of engine damage. This paper presents the results of a study aim to develop a methodology for evaluating bird strike damage in advanced propulsion systems incorporating hybrid composite/metal structures. The initial degradation and failure of individual fan blades struck by a bird were investigated. Subsequent damage to other fan blades and engine components due to resultant violent fan assembly vibrations and fragmentation was further evaluated. Various modeling parameters for the bird and engine components were investigated to determine guidelines for accurately capturing initial damage and progressive failure of engine components. Then, a novel hybrid structure modeling approach was investigated and incorporated into the crashworthiness methodology. Such a tool is invaluable to the process of design, development, and certification of future advanced propulsion systems.

Modeling the atomistic growth behavior of gold nanoparticles in solution

NASA Astrophysics Data System (ADS)

Turner, C. Heath; Lei, Yu; Bao, Yuping

2016-04-01

The properties of gold nanoparticles strongly depend on their three-dimensional atomic structure, leading to an increased emphasis on controlling and predicting nanoparticle structural evolution during the synthesis process. In order to provide this atomistic-level insight and establish a link to the experimentally-observed growth behavior, a kinetic Monte Carlo simulation (KMC) approach is developed for capturing Au nanoparticle growth characteristics. The advantage of this approach is that, compared to traditional molecular dynamics simulations, the atomistic nanoparticle structural evolution can be tracked on time scales that approach the actual experiments. This has enabled several different comparisons against experimental benchmarks, and it has helped transition the KMC simulations from a hypothetical toy model into a more experimentally-relevant test-bed. The model is initially parameterized by performing a series of automated comparisons of Au nanoparticle growth curves versus the experimental observations, and then the refined model allows for detailed structural analysis of the nanoparticle growth behavior. Although the Au nanoparticles are roughly spherical, the maximum/minimum dimensions deviate from the average by approximately 12.5%, which is consistent with the corresponding experiments. Also, a surface texture analysis highlights the changes in the surface structure as a function of time. While the nanoparticles show similar surface structures throughout the growth process, there can be some significant differences during the initial growth at different synthesis conditions.

A 1-D evolutionary model for icy satellites, applied to Enceladus

NASA Astrophysics Data System (ADS)

Malamud, Uri; Prialnik, Dina

2016-04-01

We develop a long-term 1-D evolution model for icy satellites that couples multiple processes: water migration and differentiation, geochemical reactions and silicate phase transitions, compaction by self-gravity, and ablation. The model further considers the following energy sources and sinks: tidal heating, radiogenic heating, geochemical energy released by serpentinization or absorbed by mineral dehydration, gravitational energy and insolation, and heat transport by conduction, convection, and advection. We apply the model to Enceladus, by guessing the initial conditions that would render a structure compatible with present-day observations, assuming the initial structure to have been homogeneous. Assuming the satellite has been losing water continually along its evolution, we postulate that it was formed as a more massive, more icy and more porous satellite, and gradually transformed into its present day state due to sustained long-term tidal heating. We consider several initial compositions and evolution scenarios and follow the evolution for the age of the Solar System, testing the present day model results against the available observational constraints. Our model shows the present configuration to be differentiated into a pure icy mantle, several tens of km thick, overlying a rocky core, composed of dehydrated rock at the center and hydrated rock in the outer part. For Enceladus, it predicts a higher rock/ice mass ratio than previously assumed and a thinner ice mantle, compatible with recent estimates based on gravity field measurements. Although, obviously, the model cannot be used to explain local phenomena, it sheds light on the internal structure invoked in explanations of localized features and activities.

Ionisation in turbulent magnetic molecular clouds. I. Effect on density and mass-to-flux ratio structures

NASA Astrophysics Data System (ADS)

Bailey, Nicole D.; Basu, Shantanu; Caselli, Paola

2017-05-01

Context. Previous studies show that the physical structures and kinematics of a region depend significantly on the ionisation fraction. These studies have only considered these effects in non-ideal magnetohydrodynamic simulations with microturbulence. The next logical step is to explore the effects of turbulence on ionised magnetic molecular clouds and then compare model predictions with observations to assess the importance of turbulence in the dynamical evolution of molecular clouds. Aims: In this paper, we extend our previous studies of the effect of ionisation fractions on star formation to clouds that include both non-ideal magnetohydrodynamics and turbulence. We aim to quantify the importance of a treatment of the ionisation fraction in turbulent magnetised media and investigate the effect of the turbulence on shaping the clouds and filaments before star formation sets in. In particular, here we investigate how the structure, mass and width of filamentary structures depend on the amount of turbulence in ionised media and the initial mass-to-flux ratio. Methods: To determine the effects of turbulence and mass-to-flux ratio on the evolution of non-ideal magnetised clouds with varying ionisation profiles, we have run two sets of simulations. The first set assumes different initial turbulent Mach values for a fixed initial mass-to-flux ratio. The second set assumes different initial mass-to-flux ratio values for a fixed initial turbulent Mach number. Both sets explore the effect of using one of two ionisation profiles: step-like (SL) or cosmic ray only (CR-only). We compare the resulting density and mass-to-flux ratio structures both qualitatively and quantitatively via filament and core masses and filament fitting techniques (Gaussian and Plummer profiles). Results: We find that even with almost no turbulence, filamentary structure still exists although at lower density contours. Comparison of simulations shows that for turbulent Mach numbers above 2, there is little structural difference between the SL and CR-only models, while below this threshold the ionisation structure significantly affects the formation of filaments. This holds true for both sets of models. Analysis of the mass within cores and filaments shows that the mass decreases as the degree of turbulence increases. Finally, observed filaments within the Taurus L1495/B213 complex are best reproduced by models with supercritical mass-to-flux ratios and/or at least mildly supersonic turbulence, however, our models show that the sterile fibres observed within Taurus may occur in highly ionised, subcritical environments. Conclusions: From the analysis of the simulations, we conclude that in the presence of low turbulent velocities, the ionisation structure of the medium still plays a role in shaping the structure of the cloud, however, above Mach 2, the differences between the two profiles become indistinguishable. However, differences may be present in the underlying velocity structure. Kinematics studies will be the focus of the next paper in this series. Regions with fertile fibres likely indicate a trans- or supercritical mass-to-flux ratio within the region while sterile fibres are likely subcritical and transient.

An Investigation into the Postbuckling Response of a Single Blade-Stiffened Composite Panel

NASA Astrophysics Data System (ADS)

Spediacci, Alexander Daniel

The large strength reserves of stiffened composite structures in the postbuckling range appeal to the aerospace industry because of the high strength-to weight-ratio. Design and analysis of these large-scale, complex structures is technical, and requires major computational effort. Using the building-block approach, a smaller, single-stringer panel can be a useful and efficient tool for initial design, and can reveal critical behavior of a larger, multi-stringer panel. A characterization, through finite element modeling, of buckling and postbuckling response of a single blade-stiffened composite panel is proposed. Several factors affecting buckling and postbuckling behavior are investigated, including specimen length, initial imperfections, mode switching, and skin stringer separation. Two specimens are repeatedly tested under quasi- static compression loading well into the postbuckling range, showing no sign of damage. The test data from the specimens are used to compare and validate the nonlinear finite element models, show good correlation with the models. Ultimately, this work will serve to demonstrate the safety of stiffened structures operating in the postbuckling range and allow for thinner, lighter structures, which can increase the overall efficiency of aircraft.

Brief summary of the evolution of high-temperature creep-fatigue life prediction models for crack initiation

NASA Technical Reports Server (NTRS)

Halford, Gary R.

1993-01-01

The evolution of high-temperature, creep-fatigue, life-prediction methods used for cyclic crack initiation is traced from inception in the late 1940's. The methods reviewed are material models as opposed to structural life prediction models. Material life models are used by both structural durability analysts and by material scientists. The latter use micromechanistic models as guidance to improve a material's crack initiation resistance. Nearly one hundred approaches and their variations have been proposed to date. This proliferation poses a problem in deciding which method is most appropriate for a given application. Approaches were identified as being combinations of thirteen different classifications. This review is intended to aid both developers and users of high-temperature fatigue life prediction methods by providing a background from which choices can be made. The need for high-temperature, fatigue-life prediction methods followed immediately on the heels of the development of large, costly, high-technology industrial and aerospace equipment immediately following the second world war. Major advances were made in the design and manufacture of high-temperature, high-pressure boilers and steam turbines, nuclear reactors, high-temperature forming dies, high-performance poppet valves, aeronautical gas turbine engines, reusable rocket engines, etc. These advances could no longer be accomplished simply by trial and error using the 'build-em and bust-em' approach. Development lead times were too great and costs too prohibitive to retain such an approach. Analytic assessments of anticipated performance, cost, and durability were introduced to cut costs and shorten lead times. The analytic tools were quite primitive at first and out of necessity evolved in parallel with hardware development. After forty years more descriptive, more accurate, and more efficient analytic tools are being developed. These include thermal-structural finite element and boundary element analyses, advanced constitutive stress-strain-temperature-time relations, and creep-fatigue-environmental models for crack initiation and propagation. The high-temperature durability methods that have evolved for calculating high-temperature fatigue crack initiation lives of structural engineering materials are addressed. Only a few of the methods were refined to the point of being directly useable in design. Recently, two of the methods were transcribed into computer software for use with personal computers.

Brief summary of the evolution of high-temperature creep-fatigue life prediction models for crack initiation

NASA Astrophysics Data System (ADS)

Halford, Gary R.

1993-10-01

The evolution of high-temperature, creep-fatigue, life-prediction methods used for cyclic crack initiation is traced from inception in the late 1940's. The methods reviewed are material models as opposed to structural life prediction models. Material life models are used by both structural durability analysts and by material scientists. The latter use micromechanistic models as guidance to improve a material's crack initiation resistance. Nearly one hundred approaches and their variations have been proposed to date. This proliferation poses a problem in deciding which method is most appropriate for a given application. Approaches were identified as being combinations of thirteen different classifications. This review is intended to aid both developers and users of high-temperature fatigue life prediction methods by providing a background from which choices can be made. The need for high-temperature, fatigue-life prediction methods followed immediately on the heels of the development of large, costly, high-technology industrial and aerospace equipment immediately following the second world war. Major advances were made in the design and manufacture of high-temperature, high-pressure boilers and steam turbines, nuclear reactors, high-temperature forming dies, high-performance poppet valves, aeronautical gas turbine engines, reusable rocket engines, etc. These advances could no longer be accomplished simply by trial and error using the 'build-em and bust-em' approach. Development lead times were too great and costs too prohibitive to retain such an approach. Analytic assessments of anticipated performance, cost, and durability were introduced to cut costs and shorten lead times. The analytic tools were quite primitive at first and out of necessity evolved in parallel with hardware development. After forty years more descriptive, more accurate, and more efficient analytic tools are being developed. These include thermal-structural finite element and boundary element analyses, advanced constitutive stress-strain-temperature-time relations, and creep-fatigue-environmental models for crack initiation and propagation. The high-temperature durability methods that have evolved for calculating high-temperature fatigue crack initiation lives of structural engineering materials are addressed. Only a few of the methods were refined to the point of being directly useable in design.

Technical note: Coordination and harmonization of the multi-scale, multi-model activities HTAP2, AQMEII3, and MICS-Asia3: simulations, emission inventories, boundary conditions, and model output formats.

PubMed

Galmarini, Stefano; Koffi, Brigitte; Solazzo, Efisio; Keating, Terry; Hogrefe, Christian; Schulz, Michael; Benedictow, Anna; Griesfeller, Jan Jurgen; Janssens-Maenhout, Greet; Carmichael, Greg; Fu, Joshua; Dentener, Frank

2017-01-31

We present an overview of the coordinated global numerical modelling experiments performed during 2012-2016 by the Task Force on Hemispheric Transport of Air Pollution (TF HTAP), the regional experiments by the Air Quality Model Evaluation International Initiative (AQMEII) over Europe and North America, and the Model Intercomparison Study for Asia (MICS-Asia). To improve model estimates of the impacts of intercontinental transport of air pollution on climate, ecosystems, and human health and to answer a set of policy-relevant questions, these three initiatives performed emission perturbation modelling experiments consistent across the global, hemispheric, and continental/regional scales. In all three initiatives, model results are extensively compared against monitoring data for a range of variables (meteorological, trace gas concentrations, and aerosol mass and composition) from different measurement platforms (ground measurements, vertical profiles, airborne measurements) collected from a number of sources. Approximately 10 to 25 modelling groups have contributed to each initiative, and model results have been managed centrally through three data hubs maintained by each initiative. Given the organizational complexity of bringing together these three initiatives to address a common set of policy-relevant questions, this publication provides the motivation for the modelling activity, the rationale for specific choices made in the model experiments, and an overview of the organizational structures for both the modelling and the measurements used and analysed in a number of modelling studies in this special issue.

Technical note: Coordination and harmonization of the multi-scale, multi-model activities HTAP2, AQMEII3, and MICS-Asia3: simulations, emission inventories, boundary conditions, and model output formats

NASA Astrophysics Data System (ADS)

Galmarini, Stefano; Koffi, Brigitte; Solazzo, Efisio; Keating, Terry; Hogrefe, Christian; Schulz, Michael; Benedictow, Anna; Griesfeller, Jan Jurgen; Janssens-Maenhout, Greet; Carmichael, Greg; Fu, Joshua; Dentener, Frank

2017-01-01

We present an overview of the coordinated global numerical modelling experiments performed during 2012-2016 by the Task Force on Hemispheric Transport of Air Pollution (TF HTAP), the regional experiments by the Air Quality Model Evaluation International Initiative (AQMEII) over Europe and North America, and the Model Intercomparison Study for Asia (MICS-Asia). To improve model estimates of the impacts of intercontinental transport of air pollution on climate, ecosystems, and human health and to answer a set of policy-relevant questions, these three initiatives performed emission perturbation modelling experiments consistent across the global, hemispheric, and continental/regional scales. In all three initiatives, model results are extensively compared against monitoring data for a range of variables (meteorological, trace gas concentrations, and aerosol mass and composition) from different measurement platforms (ground measurements, vertical profiles, airborne measurements) collected from a number of sources. Approximately 10 to 25 modelling groups have contributed to each initiative, and model results have been managed centrally through three data hubs maintained by each initiative. Given the organizational complexity of bringing together these three initiatives to address a common set of policy-relevant questions, this publication provides the motivation for the modelling activity, the rationale for specific choices made in the model experiments, and an overview of the organizational structures for both the modelling and the measurements used and analysed in a number of modelling studies in this special issue.

Technical note: Coordination and harmonization of the multi-scale, multi-model activities HTAP2, AQMEII3, and MICS-Asia3: simulations, emission inventories, boundary conditions, and model output formats

PubMed Central

Galmarini, Stefano; Koffi, Brigitte; Solazzo, Efisio; Keating, Terry; Hogrefe, Christian; Schulz, Michael; Benedictow, Anna; Griesfeller, Jan Jurgen; Janssens-Maenhout, Greet; Carmichael, Greg; Fu, Joshua; Dentener, Frank

2018-01-01

We present an overview of the coordinated global numerical modelling experiments performed during 2012–2016 by the Task Force on Hemispheric Transport of Air Pollution (TF HTAP), the regional experiments by the Air Quality Model Evaluation International Initiative (AQMEII) over Europe and North America, and the Model Intercomparison Study for Asia (MICS-Asia). To improve model estimates of the impacts of intercontinental transport of air pollution on climate, ecosystems, and human health and to answer a set of policy-relevant questions, these three initiatives performed emission perturbation modelling experiments consistent across the global, hemispheric, and continental/regional scales. In all three initiatives, model results are extensively compared against monitoring data for a range of variables (meteorological, trace gas concentrations, and aerosol mass and composition) from different measurement platforms (ground measurements, vertical profiles, airborne measurements) collected from a number of sources. Approximately 10 to 25 modelling groups have contributed to each initiative, and model results have been managed centrally through three data hubs maintained by each initiative. Given the organizational complexity of bringing together these three initiatives to address a common set of policy-relevant questions, this publication provides the motivation for the modelling activity, the rationale for specific choices made in the model experiments, and an overview of the organizational structures for both the modelling and the measurements used and analysed in a number of modelling studies in this special issue. PMID:29541091

Reanalysis, compatibility and correlation in analysis of modified antenna structures

NASA Technical Reports Server (NTRS)

Levy, R.

1989-01-01

A simple computational procedure is synthesized to process changes in the microwave-antenna pathlength-error measure when there are changes in the antenna structure model. The procedure employs structural modification reanalysis methods combined with new extensions of correlation analysis to provide the revised rms pathlength error. Mainframe finite-element-method processing of the structure model is required only for the initial unmodified structure, and elementary postprocessor computations develop and deal with the effects of the changes. Several illustrative computational examples are included. The procedure adapts readily to processing spectra of changes for parameter studies or sensitivity analyses.

Cap- and initiator tRNA-dependent initiation of TYMV polyprotein synthesis by ribosomes: evaluation of the Trojan horse model for TYMV RNA translation.

PubMed

Matsuda, Daiki; Dreher, Theo W

2007-01-01

Turnip yellow mosaic virus (TYMV) RNA directs the translation of two overlapping open reading frames. Competing models have been previously published to explain ribosome access to the downstream polyprotein cistron. The Trojan horse model, based on cell-free experiments, proposes noncanonical cap-independent initiation in which the 3'-terminal tRNA-like structure (TLS) functionally replaces initiator tRNA, and the valine bound to the TLS becomes cis-incorporated into viral protein. The initiation coupling model, based on in vivo expression and ribosome toe-printing studies, proposes a variation of canonical leaky scanning. Here, we have re-examined the wheat germ extract experiments that led to the Trojan horse model, incorporating a variety of controls. We report that (1) translation in vitro from the polyprotein AUG of TYMV RNA is unchanged after removal of the 3' TLS but is stimulated by the presence of a 5'-cap; (2) the presence of free cap analog or edeine (which interferes with initiation at the ribosomal P site and its tRNA(i) (Met) involvement) inhibits translation from the polyprotein AUG; (3) the toe-prints of immediately post-initiation ribosomes on TYMV RNA are similar with and without an intact TLS; and (4) significant deacylation of valyl-TYMV RNA in wheat germ extract can complicate the detection of cis-incorporation. These results favor the initiation coupling model.

Quantitative Structure – Property Relationship Modeling of Remote Liposome Loading Of Drugs

PubMed Central

Cern, Ahuva; Golbraikh, Alexander; Sedykh, Aleck; Tropsha, Alexander; Barenholz, Yechezkel; Goldblum, Amiram

2012-01-01

Remote loading of liposomes by trans-membrane gradients is used to achieve therapeutically efficacious intra-liposome concentrations of drugs. We have developed Quantitative Structure Property Relationship (QSPR) models of remote liposome loading for a dataset including 60 drugs studied in 366 loading experiments internally or elsewhere. Both experimental conditions and computed chemical descriptors were employed as independent variables to predict the initial drug/lipid ratio (D/L) required to achieve high loading efficiency. Both binary (to distinguish high vs. low initial D/L) and continuous (to predict real D/L values) models were generated using advanced machine learning approaches and five-fold external validation. The external prediction accuracy for binary models was as high as 91–96%; for continuous models the mean coefficient R2 for regression between predicted versus observed values was 0.76–0.79. We conclude that QSPR models can be used to identify candidate drugs expected to have high remote loading capacity while simultaneously optimizing the design of formulation experiments. PMID:22154932

Evaluation of Inelastic Constitutive Models for Nonlinear Structural Analysis

NASA Technical Reports Server (NTRS)

Kaufman, A.

1983-01-01

The influence of inelastic material models on computed stress-strain states, and therefore predicted lives, was studied for thermomechanically loaded structures. Nonlinear structural analyses were performed on a fatigue specimen which was subjected to thermal cycling in fluidized beds and on a mechanically load cycled benchmark notch specimen. Four incremental plasticity creep models (isotropic, kinematic, combined isotropic-kinematic, combined plus transient creep) were exercised. Of the plasticity models, kinematic hardening gave results most consistent with experimental observations. Life predictions using the computed strain histories at the critical location with a Strainrange Partitioning approach considerably overpredicted the crack initiation life of the thermal fatigue specimen.

Roll Damping Derivatives from Generalized Lifting-Surface Theory and Wind Tunnel Forced-Oscillation Tests

NASA Technical Reports Server (NTRS)

Pototzky, Anthony S; Murphy, Patrick C.

2014-01-01

Improving aerodynamic models for adverse loss-of-control conditions in flight is an area being researched under the NASA Aviation Safety Program. Aerodynamic models appropriate for loss of control conditions require a more general mathematical representation to predict nonlinear unsteady behaviors. As more general aerodynamic models are studied that include nonlinear higher order effects, the possibility of measurements that confound aerodynamic and structural responses are probable. In this study an initial step is taken to look at including structural flexibility in analysis of rigid-body forced-oscillation testing that accounts for dynamic rig, sting and balance flexibility. Because of the significant testing required and associated costs in a general study, it makes sense to capitalize on low cost analytical methods where possible, especially where structural flexibility can be accounted for by a low cost method. This paper provides an initial look at using linear lifting surface theory applied to rigid-body aircraft roll forced-oscillation tests.

A selfsimilar behavior of the urban structure in the spatially inhomogeneous model

NASA Astrophysics Data System (ADS)

Echkina, E. Y.; Inovenkov, O. I.; Kostomarov, D. P.

2006-03-01

At present there is a strong tendency to use new methods for the description of the regional and spatial economy. In increasing frequency we consider that any economic activity is spatially dependent. The problem of the evolution of internal urban formation can be described with the exact supposition. So that is why we use partial derivative equations set with the appropriate boundary and initial conditions for the solving the problem of the urban evolution. Here we describe the model of urban population's density modification taking into account a modification of the housing quality. A program has been created which realizes difference method of mixed problem solution for population's density. For the wide class of coefficients it has been shown that the problem's solution “quickly forgets” the parts of the initial conditions and comes out to the intermediate asymptotic form, which nature depends only on the problem's operator. Actually it means that the urban structure does not depend on external circumstances and is formed by the internal structure of the model.

MODELING STATISTICAL PROPERTIES OF SOLAR ACTIVE REGIONS THROUGH DIRECT NUMERICAL SIMULATIONS OF 3D-MHD TURBULENCE

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

Malapaka, Shiva Kumar; Mueller, Wolf-Christian

Statistical properties of the Sun's photospheric turbulent magnetic field, especially those of the active regions (ARs), have been studied using the line-of-sight data from magnetograms taken by the Solar and Heliospheric Observatory and several other instruments. This includes structure functions and their exponents, flatness curves, and correlation functions. In these works, the dependence of structure function exponents ({zeta}{sub p}) of the order of the structure functions (p) was modeled using a non-intermittent K41 model. It is now well known that the ARs are highly turbulent and are associated with strong intermittent events. In this paper, we compare some of themore » observations from Abramenko et al. with the log-Poisson model used for modeling intermittent MHD turbulent flows. Next, we analyze the structure function data obtained from the direct numerical simulations (DNS) of homogeneous, incompressible 3D-MHD turbulence in three cases: sustained by forcing, freely decaying, and a flow initially driven and later allowed to decay (case 3). The respective DNS replicate the properties seen in the plots of {zeta}{sub p} against p of ARs. We also reproduce the trends and changes observed in intermittency in flatness and correlation functions of ARs. It is suggested from this analysis that an AR in the onset phase of a flare can be treated as a forced 3D-MHD turbulent system in its simplest form and that the flaring stage is representative of decaying 3D-MHD turbulence. It is also inferred that significant changes in intermittency from the initial onset phase of a flare to its final peak flaring phase are related to the time taken by the system to reach the initial onset phase.« less

An Overview of the U.S. Better Buildings Initiative as a Model for Other Countries

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

Liu, Xu; Ge, Jing; Feng, Wei

This report offers a comprehensive overview of the U.S. Better Building Initiative, including the program structure, management and implementation. The report also summarizes lessons learned for a U.S. audience and offers approaches that might be replicated in China and elsewhere.

Incorporating TPC observed parameters and QuikSCAT surface wind observations into hurricane initialization using 4D-VAR approaches

NASA Astrophysics Data System (ADS)

Park, Kyungjeen

This study aims to develop an objective hurricane initialization scheme which incorporates not only forecast model constraints but also observed features such as the initial intensity and size. It is based on the four-dimensional variational (4D-Var) bogus data assimilation (BDA) scheme originally proposed by Zou and Xiao (1999). The 4D-Var BDA consists of two steps: (i) specifying a bogus sea level pressure (SLP) field based on parameters observed by the Tropical Prediction Center (TPC) and (ii) assimilating the bogus SLP field under a forecast model constraint to adjust all model variables. This research focuses on improving the specification of the bogus SLP indicated in the first step. Numerical experiments are carried out for Hurricane Bonnie (1998) and Hurricane Gordon (2000) to test the sensitivity of hurricane track and intensity forecasts to specification of initial vortex. Major results are listed below: (1) A linear regression model is developed for determining the size of initial vortex based on the TPC observed radius of 34kt. (2) A method is proposed to derive a radial profile of SLP from QuikSCAT surface winds. This profile is shown to be more realistic than ideal profiles derived from Fujita's and Holland's formulae. (3) It is found that it takes about 1 h for hurricane prediction model to develop a conceptually correct hurricane structure, featuring a dominant role of hydrostatic balance at the initial time and a dynamic adjustment in less than 30 minutes. (4) Numerical experiments suggest that track prediction is less sensitive to the specification of initial vortex structure than intensity forecast. (5) Hurricane initialization using QuikSCAT-derived initial vortex produced a reasonably good forecast for hurricane landfall, with a position error of 25 km and a 4-h delay at landfalling. (6) Numerical experiments using the linear regression model for the size specification considerably outperforms all the other formulations tested in terms of the intensity prediction for both Hurricanes. For examples, the maximum track error is less than 110 km during the entire three-day forecasts for both hurricanes. The simulated Hurricane Gordon using the linear regression model made a nearly perfect landfall, with no position error and only 1-h error in landfalling time. (7) Diagnosis of model output indicates that the initial vortex specified by the linear regression model produces larger surface fluxes of sensible heat, latent heat and moisture, as well as stronger downward angular momentum transport than all the other schemes do. These enhanced energy supplies offset the energy lost caused by friction and gravity wave propagation, allowing for the model to maintain a strong and realistic hurricane during the entire forward model integration.

Evaluation of Alternative Atomistic Models for the Incipient Growth of ZnO by Atomic Layer Deposition

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

Chu, Manh-Hung; Tian, Liang; Chaker, Ahmad

ZnO thin films are interesting for applications in several technological fields, including optoelectronics and renewable energies. Nanodevice applications require controlled synthesis of ZnO structures at nanometer scale, which can be achieved via atomic layer deposition (ALD). However, the mechanisms governing the initial stages of ALD had not been addressed until very recently. Investigations into the initial nucleation and growth as well as the atomic structure of the heterointerface are crucial to optimize the ALD process and understand the structure-property relationships for ZnO. We have used a complementary suite of in situ synchrotron x-ray techniques to investigate both the structural andmore » chemical evolution during ZnO growth by ALD on two different substrates, i.e., SiO2 and Al2O3, which led us to formulate an atomistic model of the incipient growth of ZnO. The model relies on the formation of nanoscale islands of different size and aspect ratio and consequent disorder induced in the Zn neighbors' distribution. However, endorsement of our model requires testing and discussion of possible alternative models which could account for the experimental results. In this work, we review, test, and rule out several alternative models; the results confirm our view of the atomistic mechanisms at play, which influence the overall microstructure and resulting properties of the final thin film.« less

Modeling of Global BEAM Structure for Evaluation of MMOD Impacts to Support Development of a Health Monitoring System

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Vassilakos, Gregory J.

2015-01-01

This report summarizes the initial modeling of the global response of the Bigelow Expandable Activity Module (BEAM) to micrometeorite and orbital debris(MMOD) impacts using a structural, nonlinear, transient dynamic, finite element code. These models complement the on-orbit deployment of the Distributed Impact Detection System (DIDS) to support structural health monitoring studies. Two global models were developed. The first focused exclusively on impacts on the soft-goods (fabric-envelop) portion of BEAM. The second incorporates the bulkhead to support understanding of bulkhead impacts. These models were exercised for random impact locations and responses monitored at the on-orbit sensor locations. The report concludes with areas for future study.

Transform Methods for Precision Nonlinear Wave Models of Flexible space Structures

DTIC Science & Technology

1990-08-20

developed, each of which has motivated a structural control methodology in a natural way. The Transform Element Modelling (TEM) approach uses the Laplace...IEk A L 2 = -, c G= ( C .3 a ,b ) Talng the Laplace transfor-m (neglecting initial conditions) )ields [1+tjSZ-(,s) +S ((X’S) + al2a~ pS4 (X’S) j(X’s) (04

Regression Levels of Selected Affective Factors on Science Achievement: A Structural Equation Model with TIMSS 2011 Data

ERIC Educational Resources Information Center

Akilli, Mustafa

2015-01-01

The aim of this study is to demonstrate the science success regression levels of chosen emotional features of 8th grade students using Structural Equation Model. The study was conducted by the analysis of students' questionnaires and science success in TIMSS 2011 data using SEM. Initially, the factors that are thought to have an effect on science…

A demonstrative model of a lunar base simulation on a personal computer

NASA Technical Reports Server (NTRS)

1985-01-01

The initial demonstration model of a lunar base simulation is described. This initial model was developed on the personal computer level to demonstrate feasibility and technique before proceeding to a larger computer-based model. Lotus Symphony Version 1.1 software was used to base the demonstration model on an personal computer with an MS-DOS operating system. The personal computer-based model determined the applicability of lunar base modeling techniques developed at an LSPI/NASA workshop. In addition, the personnal computer-based demonstration model defined a modeling structure that could be employed on a larger, more comprehensive VAX-based lunar base simulation. Refinement of this personal computer model and the development of a VAX-based model is planned in the near future.

Dropout revisited: patient- and therapist-initiated discontinuation of psychotherapy as a function of organizational instability.

PubMed

Werbart, Andrzej; Andersson, Håkan; Sandell, Rolf

2014-01-01

To explore the association between the stability or instability of services' organizational structure and patient- and therapist-initiated discontinuation of therapy in routine mental health. Three groups, comprising altogether 750 cases in routine mental health care in eight different clinics, were included: cases with patient-initiated discontinuation, therapist-initiated discontinuation, and patients remaining in treatment. Multilevel multinomial regression was used to estimate three models: An initial, unconditional intercept-only model, another one including patient variables, and a final model with significant patient and therapist variables including the organizational stability of the therapists' clinic. High between-therapist variability was noted. Odds ratios and significance tests indicated a strong association of organizational instability with patient-initiated premature termination in particular. The question of how organizational factors influence the treatment results needs further research. Future studies have to be designed in ways that permit clinically meaningful subdivision of the patients' and the therapists' decisions for premature termination.

Model-based active control of a continuous structure subjected to moving loads

NASA Astrophysics Data System (ADS)

Stancioiu, D.; Ouyang, H.

2016-09-01

Modelling of a structure is an important preliminary step of structural control. The main objectives of the modelling, which are almost always antagonistic are accuracy and simplicity of the model. The first part of this study focuses on the experimental and theoretical modelling of a structure subjected to the action of one or two decelerating moving carriages modelled as masses. The aim of this part is to obtain a simple but accurate model which will include not only the structure-moving load interaction but also the actuators dynamics. A small scale rig is designed to represent a four-span continuous metallic bridge structure with miniature guiding rails. A series of tests are run subjecting the structure to the action of one or two minicarriages with different loads that were launched along the structure at different initial speeds. The second part is dedicated to model based control design where a feedback controller is designed and tested against the validated model. The study shows that a positive position feedback is able to improve system dynamics but also shows some of the limitations of state- space methods for this type of system.

Uncertainty quantification and propagation in dynamic models using ambient vibration measurements, application to a 10-story building

NASA Astrophysics Data System (ADS)

Behmanesh, Iman; Yousefianmoghadam, Seyedsina; Nozari, Amin; Moaveni, Babak; Stavridis, Andreas

2018-07-01

This paper investigates the application of Hierarchical Bayesian model updating for uncertainty quantification and response prediction of civil structures. In this updating framework, structural parameters of an initial finite element (FE) model (e.g., stiffness or mass) are calibrated by minimizing error functions between the identified modal parameters and the corresponding parameters of the model. These error functions are assumed to have Gaussian probability distributions with unknown parameters to be determined. The estimated parameters of error functions represent the uncertainty of the calibrated model in predicting building's response (modal parameters here). The focus of this paper is to answer whether the quantified model uncertainties using dynamic measurement at building's reference/calibration state can be used to improve the model prediction accuracies at a different structural state, e.g., damaged structure. Also, the effects of prediction error bias on the uncertainty of the predicted values is studied. The test structure considered here is a ten-story concrete building located in Utica, NY. The modal parameters of the building at its reference state are identified from ambient vibration data and used to calibrate parameters of the initial FE model as well as the error functions. Before demolishing the building, six of its exterior walls were removed and ambient vibration measurements were also collected from the structure after the wall removal. These data are not used to calibrate the model; they are only used to assess the predicted results. The model updating framework proposed in this paper is applied to estimate the modal parameters of the building at its reference state as well as two damaged states: moderate damage (removal of four walls) and severe damage (removal of six walls). Good agreement is observed between the model-predicted modal parameters and those identified from vibration tests. Moreover, it is shown that including prediction error bias in the updating process instead of commonly-used zero-mean error function can significantly reduce the prediction uncertainties.

Finite Element Simulation of Low Velocity Impact Damage on an Aeronautical Carbon Composite Structure

NASA Astrophysics Data System (ADS)

Lemanle Sanga, Roger Pierre; Garnier, Christian; Pantalé, Olivier

2016-12-01

Low velocity barely visible impact damage (BVID) in laminated carbon composite structures has a major importance for aeronautical industries. This contribution leads with the development of finite element models to simulate the initiation and the propagation of internal damage inside a carbon composite structure due by a low velocity impact. Composite plates made from liquid resin infusion process (LRI) have been subjected to low energy impacts (around 25 J) using a drop weight machine. In the experimental procedure, the internal damage is evaluated using an infrared thermographic camera while the indentation depth of the face is measured by optical measurement technique. In a first time we developed a robust model using homogenised shells based on degenerated tri-dimensional brick elements and in a second time we decided to modelize the whole stacking sequence of homogeneous layers and cohesive interlaminar interfaces in order to compare and validate the obtained results. Both layer and interface damage initiation and propagation models based on the Hashin and the Benzeggagh-Kenane criteria have been used for the numerical simulations. Comparison of numerical results and experiments has shown the accuracy of the proposed models.

Adaptive Crack Modeling with Interface Solid Elements for Plain and Fiber Reinforced Concrete Structures.

PubMed

Zhan, Yijian; Meschke, Günther

2017-07-08

The effective analysis of the nonlinear behavior of cement-based engineering structures not only demands physically-reliable models, but also computationally-efficient algorithms. Based on a continuum interface element formulation that is suitable to capture complex cracking phenomena in concrete materials and structures, an adaptive mesh processing technique is proposed for computational simulations of plain and fiber-reinforced concrete structures to progressively disintegrate the initial finite element mesh and to add degenerated solid elements into the interfacial gaps. In comparison with the implementation where the entire mesh is processed prior to the computation, the proposed adaptive cracking model allows simulating the failure behavior of plain and fiber-reinforced concrete structures with remarkably reduced computational expense.

Adaptive Crack Modeling with Interface Solid Elements for Plain and Fiber Reinforced Concrete Structures

PubMed Central

Zhan, Yijian

2017-01-01

The effective analysis of the nonlinear behavior of cement-based engineering structures not only demands physically-reliable models, but also computationally-efficient algorithms. Based on a continuum interface element formulation that is suitable to capture complex cracking phenomena in concrete materials and structures, an adaptive mesh processing technique is proposed for computational simulations of plain and fiber-reinforced concrete structures to progressively disintegrate the initial finite element mesh and to add degenerated solid elements into the interfacial gaps. In comparison with the implementation where the entire mesh is processed prior to the computation, the proposed adaptive cracking model allows simulating the failure behavior of plain and fiber-reinforced concrete structures with remarkably reduced computational expense. PMID:28773130

Age at First Use and Later Substance Use Disorder: Shared Genetic and Environmental Pathways for Nicotine, Alcohol, and Cannabis

PubMed Central

Richmond-Rakerd, Leah S.; Slutske, Wendy S.; Lynskey, Michael T.; Agrawal, Arpana; Madden, Pamela A.F.; Bucholz, Kathleen K.; Heath, Andrew C.; Statham, Dixie J.; Martin, Nicholas G.

2016-01-01

Behavioral genetic studies have provided insights into why early substance use initiation is associated with increased risk for disorder. Few genetically-informative studies, however, have operationalized initiation as the timing of first use and simultaneously modeled the timing of initiation and problematic use of multiple substances. Such research can help capture the risk associated with early initiation and determine the extent to which genetic and environmental risk generalizes across substances. This study utilized a behavior genetic approach to examine the relation between the age of substance use initiation and symptoms of substance use disorder. Participants were 7,285 monozygotic and dizygotic twins (40% male, mean age at interview=30.6) from the Australian Twin Registry who reported on their ages of tobacco, alcohol, and cannabis initiation and symptoms of DSM-IV nicotine dependence, alcohol use disorder, and cannabis use disorder. Biometric modeling was conducted to (a) determine the structure of genetic and environmental influences on initiation and disorder and (b) examine their genetic and environmental overlap. The latent structure of initiation differed across men and women. The familial covariance between initiation and disorder was genetic among men and genetic and environmental among women, suggesting that the relation between first substance use and disorder is partly explained by a shared liability. After accounting for familial overlap, significant unique environmental correlations were observed, indicating that the age of initiation of multiple drugs may directly increase risk for substance-related problems. Results support the utility of conceptualizing initiation in terms of age and of adopting a multivariate approach. PMID:27537477

Thinning of heterogeneous lithosphere: insights from field observations and numerical modelling

NASA Astrophysics Data System (ADS)

Petri, B.; Duretz, T.; Mohn, G.; Schmalholz, S. M.

2017-12-01

The nature and mechanisms of formation of extremely thinned continental crust (< 10 km) and lithosphere during rifting remain debated. Observations from present-day and fossil continental passive margins document the heterogeneous nature of the lithosphere characterized, among others, by lithological variations and structural inheritance. This contribution aims at investigating the mechanisms of extreme lithospheric thinning by exploring in particular the role of initial heterogeneities by coupling field observations from fossil passive margins and numerical models of lithospheric extension. Two field examples from the Alpine Tethys margins outcropping in the Eastern Alps (E Switzerland and N Italy) and in the Southern Alps (N Italy) were selected for their exceptional level of preservation of rift-related structures. This situation enables us to characterize (1) the pre-rift architecture of the continental lithosphere, (2) the localization of rift-related deformation in distinct portion of the lithosphere and (3) the interaction between initial heterogeneities of the lithosphere and rift-related structures. In a second stage, these observations are integrated in high-resolution, two-dimensional thermo-mechanical models taking into account various patterns of initial mechanical heterogeneities. Our results show the importance of initial pre-rift architecture of the continental lithosphere during rifting. Key roles are given to high-angle and low-angle normal faults, anastomosing shear-zones and decoupling horizons. We propose that during the first stages of thinning, deformation is strongly controlled by the complex pre-rift architecture of the lithosphere, localized along major structures responsible for the lateral extrusion of mid to lower crustal levels. This extrusion juxtaposes mechanically stronger levels in the hyper-thinned continental crust, being exhumed by subsequent low-angle normal faults. Altogether, these results highlight the critical role of the extraction of mechanically strong layers of the lithosphere during the extreme thinning of the continental lithosphere and allows to propose a new model for the formation of continental passive margins.

Distinct Mechanisms of Transcription Initiation by RNA Polymerases I and II.

PubMed

Engel, Christoph; Neyer, Simon; Cramer, Patrick

2018-05-20

RNA polymerases I and II (Pol I and Pol II) are the eukaryotic enzymes that catalyze DNA-dependent synthesis of ribosomal RNA and messenger RNA, respectively. Recent work shows that the transcribing forms of both enzymes are similar and the fundamental mechanisms of RNA chain elongation are conserved. However, the mechanisms of transcription initiation and its regulation differ between Pol I and Pol II. Recent structural studies of Pol I complexes with transcription initiation factors provided insights into how the polymerase recognizes its specific promoter DNA, how it may open DNA, and how initiation may be regulated. Comparison with the well-studied Pol II initiation system reveals a distinct architecture of the initiation complex and visualizes promoter- and gene-class-specific aspects of transcription initiation. On the basis of new structural studies, we derive a model of the Pol I transcription cycle and provide a molecular movie of Pol I transcription that can be used for teaching.

Molecular Architecture of the 40S⋅eIF1⋅eIF3 Translation Initiation Complex

PubMed Central

Erzberger, Jan P.; Stengel, Florian; Pellarin, Riccardo; Zhang, Suyang; Schaefer, Tanja; Aylett, Christopher H.S.; Cimermančič, Peter; Boehringer, Daniel; Sali, Andrej; Aebersold, Ruedi; Ban, Nenad

2014-01-01

Summary Eukaryotic translation initiation requires the recruitment of the large, multiprotein eIF3 complex to the 40S ribosomal subunit. We present X-ray structures of all major components of the minimal, six-subunit Saccharomyces cerevisiae eIF3 core. These structures, together with electron microscopy reconstructions, cross-linking coupled to mass spectrometry, and integrative structure modeling, allowed us to position and orient all eIF3 components on the 40S⋅eIF1 complex, revealing an extended, modular arrangement of eIF3 subunits. Yeast eIF3 engages 40S in a clamp-like manner, fully encircling 40S to position key initiation factors on opposite ends of the mRNA channel, providing a platform for the recruitment, assembly, and regulation of the translation initiation machinery. The structures of eIF3 components reported here also have implications for understanding the architecture of the mammalian 43S preinitiation complex and the complex of eIF3, 40S, and the hepatitis C internal ribosomal entry site RNA. PMID:25171412

Selection Strategies for Social Influence in the Threshold Model

NASA Astrophysics Data System (ADS)

Karampourniotis, Panagiotis; Szymanski, Boleslaw; Korniss, Gyorgy

The ubiquity of online social networks makes the study of social influence extremely significant for its applications to marketing, politics and security. Maximizing the spread of influence by strategically selecting nodes as initiators of a new opinion or trend is a challenging problem. We study the performance of various strategies for selection of large fractions of initiators on a classical social influence model, the Threshold model (TM). Under the TM, a node adopts a new opinion only when the fraction of its first neighbors possessing that opinion exceeds a pre-assigned threshold. The strategies we study are of two kinds: strategies based solely on the initial network structure (Degree-rank, Dominating Sets, PageRank etc.) and strategies that take into account the change of the states of the nodes during the evolution of the cascade, e.g. the greedy algorithm. We find that the performance of these strategies depends largely on both the network structure properties, e.g. the assortativity, and the distribution of the thresholds assigned to the nodes. We conclude that the optimal strategy needs to combine the network specifics and the model specific parameters to identify the most influential spreaders. Supported in part by ARL NS-CTA, ARO, and ONR.

A methodological framework to support the initiation, design and institutionalization of participatory modeling processes in water resources management

NASA Astrophysics Data System (ADS)

Halbe, Johannes; Pahl-Wostl, Claudia; Adamowski, Jan

2018-01-01

Multiple barriers constrain the widespread application of participatory methods in water management, including the more technical focus of most water agencies, additional cost and time requirements for stakeholder involvement, as well as institutional structures that impede collaborative management. This paper presents a stepwise methodological framework that addresses the challenges of context-sensitive initiation, design and institutionalization of participatory modeling processes. The methodological framework consists of five successive stages: (1) problem framing and stakeholder analysis, (2) process design, (3) individual modeling, (4) group model building, and (5) institutionalized participatory modeling. The Management and Transition Framework is used for problem diagnosis (Stage One), context-sensitive process design (Stage Two) and analysis of requirements for the institutionalization of participatory water management (Stage Five). Conceptual modeling is used to initiate participatory modeling processes (Stage Three) and ensure a high compatibility with quantitative modeling approaches (Stage Four). This paper describes the proposed participatory model building (PMB) framework and provides a case study of its application in Québec, Canada. The results of the Québec study demonstrate the applicability of the PMB framework for initiating and designing participatory model building processes and analyzing barriers towards institutionalization.

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates.

PubMed

Cerezo, Javier; Santoro, Fabrizio

2016-10-11

Vertical models for the simulation of spectroscopic line shapes expand the potential energy surface (PES) of the final state around the equilibrium geometry of the initial state. These models provide, in principle, a better approximation of the region of the band maximum. At variance, adiabatic models expand each PES around its own minimum. In the harmonic approximation, when the minimum energy structures of the two electronic states are connected by large structural displacements, adiabatic models can breakdown and are outperformed by vertical models. However, the practical application of vertical models faces the issues related to the necessity to perform a frequency analysis at a nonstationary point. In this contribution we revisit vertical models in harmonic approximation adopting both Cartesian (x) and valence internal curvilinear coordinates (s). We show that when x coordinates are used, the vibrational analysis at nonstationary points leads to a deficient description of low-frequency modes, for which spurious imaginary frequencies may even appear. This issue is solved when s coordinates are adopted. It is however necessary to account for the second derivative of s with respect to x, which here we compute analytically. We compare the performance of the vertical model in the s-frame with respect to adiabatic models and previously proposed vertical models in x- or Q 1 -frame, where Q 1 are the normal coordinates of the initial state computed as combination of Cartesian coordinates. We show that for rigid molecules the vertical approach in the s-frame provides a description of the final state very close to the adiabatic picture. For sizable displacements it is a solid alternative to adiabatic models, and it is not affected by the issues of vertical models in x- and Q 1 -frames, which mainly arise when temperature effects are included. In principle the G matrix depends on s, and this creates nonorthogonality problems of the Duschinsky matrix connecting the normal modes of initial and final states in adiabatic approaches. We highlight that such a dependence of G on s is also an issue in vertical models, due to the necessity to approximate the kinetic term in the Hamiltonian when setting up the so-called GF problem. When large structural differences exist between the initial and the final-state minima, the changes in the G matrix can become too large to be disregarded.

Behavioral Scale Reliability and Measurement Invariance Evaluation Using Latent Variable Modeling

ERIC Educational Resources Information Center

Raykov, Tenko

2004-01-01

A latent variable modeling approach to reliability and measurement invariance evaluation for multiple-component measuring instruments is outlined. An initial discussion deals with the limitations of coefficient alpha, a frequently used index of composite reliability. A widely and readily applicable structural modeling framework is next described…

Adjoint tomography and centroid-moment tensor inversion of the Kanto region, Japan

NASA Astrophysics Data System (ADS)

Miyoshi, T.

2017-12-01

A three-dimensional seismic wave speed model in the Kanto region of Japan was developed using adjoint tomography based on large computing. Starting with a model based on previous travel time tomographic results, we inverted the waveforms obtained at seismic broadband stations from 140 local earthquakes in the Kanto region to obtain the P- and S-wave speeds Vp and Vs. The synthetic displacements were calculated using the spectral element method (SEM; e.g. Komatitsch and Tromp 1999; Peter et al. 2011) in which the Kanto region was parameterized using 16 million grid points. The model parameters Vp and Vs were updated iteratively by Newton's method using the misfit and Hessian kernels until the misfit between the observed and synthetic waveforms was minimized. The proposed model reveals several anomalous areas with extremely low Vs values in comparison with those of the initial model. The synthetic waveforms obtained using the newly proposed model for the selected earthquakes show better fit than the initial model to the observed waveforms in different period ranges within 5-30 s. In the present study, all centroid times of the source solutions were determined using time shifts based on cross correlation to prevent high computing resources before the structural inversion. Additionally, parameters of centroid-moment solutions were fully determined using the SEM assuming the 3D structure (e.g. Liu et al. 2004). As a preliminary result, new solutions were basically same as their initial solutions. This may indicate that the 3D structure is not effective for the source estimation. Acknowledgements: This study was supported by JSPS KAKENHI Grant Number 16K21699.

Deformation of periodic nanovoid structures in Mg single crystals

NASA Astrophysics Data System (ADS)

Xu, Shuozhi; Su, Yanqing; Zare Chavoshi, Saeed

2018-01-01

Large scale molecular dynamics (MD) simulations in Mg single crystal containing periodic cylindrical voids subject to uniaxial tension along the z direction are carried out. Models with different initial void sizes and crystallographic orientations are explored using two interatomic potentials. It is found that (i) a larger initial void always leads to a lower yield stress, in agreement with an analytic prediction; (ii) in the model with x[\\bar{1}100]-y[0001]-z[11\\bar{2}0] orientations, the two potentials predict different types of tension twins and phase transformation; (iii) in the model with x[0001]-y[11\\bar{2}0]-z[\\bar{1}100] orientations, the two potentials identically predict the nucleation of edge dislocations on the prismatic plane, which then glide away from the void, resulting in extrusions at the void surface; in the case of the smallest initial void, these surface extrusions pinch the void into two voids. Besides bringing new physical understanding of the nanovoid structures, our work highlights the variability and uncertainty in MD simulations arising from the interatomic potential, an issue relatively lightly addressed in the literature to date.

Art and science: geodesy in materials science.

PubMed

Kroto, Harold

2010-09-01

A 3-dimensional model based on a molecular structural recipe having some unique and unexpected shape characteristics is demonstrated. The project was originally initiated to satisfy the aesthetic creative impulse to build a 3-dimensional model or sculpture. Further scientific investigation explained some important nanoscale structural observations that had been seen many years beforehand and mistakenly explained. This is a rare example of artistic creativity resulting in a key scientific advance.

Developing strategies to initialize landscape-scale vegetation maps from FIA data to enhance resolution of individual species-size cohort representation in the landscape disturbance model SIMPPLLE

Treesearch

Jacob John Muller

2014-01-01

The ability of forest resource managers to understand and anticipate landscape-scale change in composition and structure relies upon an adequate characterization of the current forest composition and structure of various patches (or stands), along with the capacity of forest landscape models (FLMs) to predict patterns of growth, succession, and disturbance at multiple...

The Common Core State Standards Initiative: an Overview

ERIC Educational Resources Information Center

Watt, Michael G.

2011-01-01

The purpose of this study was to evaluate decision making in the Common Core State Standards Initiative as the change process moved from research, development and diffusion activities to adoption of the Common Core State Standards by the states. A decision-oriented evaluation model was used to describe the four stages of planning, structuring,…

Diffusion model of penetration of a chloride-containing environment in the volume of a constructive element

NASA Astrophysics Data System (ADS)

Ovchinnikov, I. I.; Snezhkina, O. V.; Ovchinnikov, I. G.

2018-06-01

A generalized model of diffusional penetration of a chloride-containing medium into the volume of a compressed reinforced concrete element is considered. The equations of deformation values of reinforced concrete structure are presented, taking into account the degradation of concrete and corrosion of reinforcement. At the initial stage, an applied force calculation of section of the structural element with mechanical properties of the material which are determined by the initial field of concentration of aggressive medium, is carried out. Furthermore, at each discrete instant moment of time, the following properties are determined: the distribution law of concentration for chloride field, corresponding to the parameters of the stress-strain state; the calculation of corrosion damage field of reinforcing elements and the applied force calculation of section of the structural element with parameters corresponding to the distribution of the concentration field and the field of corrosion damage are carried out.

Evolution of the Orszag-Tang vortex system in a compressible medium. II - Supersonic flow

NASA Technical Reports Server (NTRS)

Picone, J. Michael; Dahlburg, Russell B.

1991-01-01

A study is presented on the effect of embedded supersonic flows and the resulting emerging shock waves on phenomena associated with MHD turbulence, including reconnection, the formation of current sheets and vortex structures, and the evolution of spatial and temporal correlations among physical variables. A two-dimensional model problem, the Orszag-Tang (1979) vortex system, is chosen, which involves decay from nonrandom initial conditions. The system is doubly periodic, and the initial conditions consist of single-mode solenoidal velocity and magnetic fields, each containing X points and O points. The initial mass density is flat, and the initial pressure fluctuations are incompressible, balancing the local forces for a magnetofluid of unit mass density. Results on the evolution of the local structure of the flow field, the global properties of the system, and spectral correlations are presented. The important dynamical properties and observational consequences of embedded supersonic regions and emerging shocks in the Orszag-Tang model of an MHD system undergoing reconnection are discussed. Conclusions are drawn regarding the effects of local supersonic regions on MHD turbulence.

Convection of Plasmaspheric Plasma into the Outer Magnetosphere and Boundary Layer Region: Initial Results

NASA Technical Reports Server (NTRS)

Ober, Daniel M.; Horwitz, J. L.

1998-01-01

We present initial results on the modeling of the circulation of plasmaspheric-origin plasma into the outer magnetosphere and low-latitude boundary layer (LLBL), using a dynamic global core plasma model (DGCPM). The DGCPM includes the influences of spatially and temporally varying convection and refilling processes to calculate the equatorial core plasma density distribution throughout the magnetosphere. We have developed an initial description of the electric and magnetic field structures in the outer magnetosphere region. The purpose of this paper is to examine both the losses of plasmaspheric-origin plasma into the magnetopause boundary layer and the convection of this plasma that remains trapped on closed magnetic field lines. For the LLBL electric and magnetic structures we have adopted here, the plasmaspheric plasma reaching the outer magnetosphere is diverted anti-sunward primarily along the dusk flank. These plasmas reach X= -15 R(sub E) in the LLBL approximately 3.2 hours after the initial enhancement of convection and continues to populate the LLBL for 12 hours as the convection electric field diminishes.

Framework for Understanding Structural Errors (FUSE): A modular framework to diagnose differences between hydrological models

USGS Publications Warehouse

Clark, Martyn P.; Slater, Andrew G.; Rupp, David E.; Woods, Ross A.; Vrugt, Jasper A.; Gupta, Hoshin V.; Wagener, Thorsten; Hay, Lauren E.

2008-01-01

The problems of identifying the most appropriate model structure for a given problem and quantifying the uncertainty in model structure remain outstanding research challenges for the discipline of hydrology. Progress on these problems requires understanding of the nature of differences between models. This paper presents a methodology to diagnose differences in hydrological model structures: the Framework for Understanding Structural Errors (FUSE). FUSE was used to construct 79 unique model structures by combining components of 4 existing hydrological models. These new models were used to simulate streamflow in two of the basins used in the Model Parameter Estimation Experiment (MOPEX): the Guadalupe River (Texas) and the French Broad River (North Carolina). Results show that the new models produced simulations of streamflow that were at least as good as the simulations produced by the models that participated in the MOPEX experiment. Our initial application of the FUSE method for the Guadalupe River exposed relationships between model structure and model performance, suggesting that the choice of model structure is just as important as the choice of model parameters. However, further work is needed to evaluate model simulations using multiple criteria to diagnose the relative importance of model structural differences in various climate regimes and to assess the amount of independent information in each of the models. This work will be crucial to both identifying the most appropriate model structure for a given problem and quantifying the uncertainty in model structure. To facilitate research on these problems, the FORTRAN‐90 source code for FUSE is available upon request from the lead author.

Cap- and initiator tRNA-dependent initiation of TYMV polyprotein synthesis by ribosomes: Evaluation of the Trojan horse model for TYMV RNA translation

PubMed Central

Matsuda, Daiki; Dreher, Theo W.

2007-01-01

Turnip yellow mosaic virus (TYMV) RNA directs the translation of two overlapping open reading frames. Competing models have been previously published to explain ribosome access to the downstream polyprotein cistron. The Trojan horse model, based on cell-free experiments, proposes noncanonical cap-independent initiation in which the 3′-terminal tRNA-like structure (TLS) functionally replaces initiator tRNA, and the valine bound to the TLS becomes cis-incorporated into viral protein. The initiation coupling model, based on in vivo expression and ribosome toe-printing studies, proposes a variation of canonical leaky scanning. Here, we have re-examined the wheat germ extract experiments that led to the Trojan horse model, incorporating a variety of controls. We report that (1) translation in vitro from the polyprotein AUG of TYMV RNA is unchanged after removal of the 3′ TLS but is stimulated by the presence of a 5′-cap; (2) the presence of free cap analog or edeine (which interferes with initiation at the ribosomal P site and its tRNAi Met involvement) inhibits translation from the polyprotein AUG; (3) the toe-prints of immediately post-initiation ribosomes on TYMV RNA are similar with and without an intact TLS; and (4) significant deacylation of valyl-TYMV RNA in wheat germ extract can complicate the detection of cis-incorporation. These results favor the initiation coupling model. PMID:17095542

Theory of structure formation in snowfields motivated by penitentes, suncups, and dirt cones.

PubMed

Betterton, M D

2001-05-01

Penitentes and suncups are structures formed as snow melts, typically high in the mountains. When the snow is dirty, dirt cones and other structures can form instead. Building on previous field observations and experiments, this paper presents a theory of ablation morphologies, and the role of surface dirt in determining the structures formed. The glaciological literature indicates that sunlight, heating from air, and dirt all play a role in the formation of structure on an ablating snow surface. The present paper formulates a minimal model for the formation of ablation morphologies as a function of measurable parameters and considers the linear stability of this model. The dependence of ablation morphologies on weather conditions and initial dirt thickness is studied, focusing on the initial growth of perturbations away from a flat surface. We derive a single-parameter expression for the melting rate as a function of dirt thickness, which agrees well with a set of measurements by Driedger. An interesting result is the prediction of a dirt-induced traveling instability for a range of parameters.

Exploration of warm-up period in conceptual hydrological modelling

NASA Astrophysics Data System (ADS)

Kim, Kue Bum; Kwon, Hyun-Han; Han, Dawei

2018-01-01

One of the important issues in hydrological modelling is to specify the initial conditions of the catchment since it has a major impact on the response of the model. Although this issue should be a high priority among modelers, it has remained unaddressed by the community. The typical suggested warm-up period for the hydrological models has ranged from one to several years, which may lead to an underuse of data. The model warm-up is an adjustment process for the model to reach an 'optimal' state, where internal stores (e.g., soil moisture) move from the estimated initial condition to an 'optimal' state. This study explores the warm-up period of two conceptual hydrological models, HYMOD and IHACRES, in a southwestern England catchment. A series of hydrologic simulations were performed for different initial soil moisture conditions and different rainfall amounts to evaluate the sensitivity of the warm-up period. Evaluation of the results indicates that both initial wetness and rainfall amount affect the time required for model warm up, although it depends on the structure of the hydrological model. Approximately one and a half months are required for the model to warm up in HYMOD for our study catchment and climatic conditions. In addition, it requires less time to warm up under wetter initial conditions (i.e., saturated initial conditions). On the other hand, approximately six months is required for warm-up in IHACRES, and the wet or dry initial conditions have little effect on the warm-up period. Instead, the initial values that are close to the optimal value result in less warm-up time. These findings have implications for hydrologic model development, specifically in determining soil moisture initial conditions and warm-up periods to make full use of the available data, which is very important for catchments with short hydrological records.

Illustrating and homology modeling the proteins of the Zika virus

PubMed Central

Ekins, Sean; Liebler, John; Neves, Bruno J.; Lewis, Warren G.; Coffee, Megan; Bienstock, Rachelle; Southan, Christopher; Andrade, Carolina H.

2016-01-01

The Zika virus (ZIKV) is a flavivirus of the family Flaviviridae, which is similar to dengue virus, yellow fever and West Nile virus. Recent outbreaks in South America, Latin America, the Caribbean and in particular Brazil have led to concern for the spread of the disease and potential to cause Guillain-Barré syndrome and microcephaly. Although ZIKV has been known of for over 60 years there is very little in the way of knowledge of the virus with few publications and no crystal structures. No antivirals have been tested against it either in vitro or in vivo. ZIKV therefore epitomizes a neglected disease. Several suggested steps have been proposed which could be taken to initiate ZIKV antiviral drug discovery using both high throughput screens as well as structure-based design based on homology models for the key proteins. We now describe preliminary homology models created for NS5, FtsJ, NS4B, NS4A, HELICc, DEXDc, peptidase S7, NS2B, NS2A, NS1, E stem, glycoprotein M, propeptide, capsid and glycoprotein E using SWISS-MODEL. Eleven out of 15 models pass our model quality criteria for their further use. While a ZIKV glycoprotein E homology model was initially described in the immature conformation as a trimer, we now describe the mature dimer conformer which allowed the construction of an illustration of the complete virion. By comparing illustrations of ZIKV based on this new homology model and the dengue virus crystal structure we propose potential differences that could be exploited for antiviral and vaccine design. The prediction of sites for glycosylation on this protein may also be useful in this regard. While we await a cryo-EM structure of ZIKV and eventual crystal structures of the individual proteins, these homology models provide the community with a starting point for structure-based design of drugs and vaccines as well as a for computational virtual screening. PMID:27746901

GCM studies on Jovian polar dynamics

NASA Astrophysics Data System (ADS)

Tabataba-Vakili, F.; Orton, G.; Li, C.; Young, R. M.; Read, P. L.; Ingersoll, A. P.

2017-12-01

The Juno spacecraft has produced unparalleled measurements of the polar regions of Jupiter. Observations from JunoCAM and JIRAM (Jupiter Infrared Auroral Mapper) have revealed a structure of cyclonic vortices near the poles. We report simulations of the observed polar dynamics using a hierarchy of models from shallow-water to general circulation models with increasing detail. An initialized, unforced shallow-water model of the polar region results in merging cyclones, producing a Saturn-like polar vortex. Further investigations with more detailed models aim to recreate the observed polar structures on Jupiter and investigate the difference between vortical structures on Saturn and Jupiter. Identifying this difference may shed light on the formation and maintenance mechanisms of the observed vortices.

Impact analysis of composite aircraft structures

NASA Technical Reports Server (NTRS)

Pifko, Allan B.; Kushner, Alan S.

1993-01-01

The impact analysis of composite aircraft structures is discussed. Topics discussed include: background remarks on aircraft crashworthiness; comments on modeling strategies for crashworthiness simulation; initial study of simulation of progressive failure of an aircraft component constructed of composite material; and research direction in composite characterization for impact analysis.

Effects of sentence-structure complexity on speech initiation time and disfluency.

PubMed

Tsiamtsiouris, Jim; Cairns, Helen Smith

2013-03-01

There is general agreement that stuttering is caused by a variety of factors, and language formulation and speech motor control are two important factors that have been implicated in previous research, yet the exact nature of their effects is still not well understood. Our goal was to test the hypothesis that sentences of high structural complexity would incur greater processing costs than sentences of low structural complexity and these costs would be higher for adults who stutter than for adults who do not stutter. Fluent adults and adults who stutter participated in an experiment that required memorization of a sentence classified as low or high structural complexity followed by production of that sentence upon a visual cue. Both groups of speakers initiated most sentences significantly faster in the low structural complexity condition than in the high structural complexity condition. Adults who stutter were over-all slower in speech initiation than were fluent speakers, but there were no significant interactions between complexity and group. However, adults who stutter produced significantly more disfluencies in sentences of high structural complexity than in those of low complexity. After reading this article, the learner will be able to: (a) identify integral parts of all well-known models of adult sentence production; (b) summarize the way that sentence structure might negatively influence the speech production processes; (c) discuss whether sentence structure influences speech initiation time and disfluencies. Copyright © 2012 Elsevier Inc. All rights reserved.

Strand invasion structures in the inverted repeat of Candida albicans mitochondrial DNA reveal a role for homologous recombination in replication.

PubMed

Gerhold, Joachim M; Aun, Anu; Sedman, Tiina; Jõers, Priit; Sedman, Juhan

2010-09-24

Molecular recombination and transcription are proposed mechanisms to initiate mitochondrial DNA (mtDNA) replication in yeast. We conducted a comprehensive analysis of mtDNA from the yeast Candida albicans. Two-dimensional agarose gel electrophoresis of mtDNA intermediates reveals no bubble structures diagnostic of specific replication origins, but rather supports recombination-driven replication initiation of mtDNA in yeast. Specific species of Y structures together with DNA copy number analyses of a C. albicans mutant strain provide evidence that a region in a mainly noncoding inverted repeat is predominantly involved in replication initiation via homologous recombination. Our further findings show that the C. albicans mtDNA forms a complex branched network that does not contain detectable amounts of circular molecules. We provide topological evidence for recombination-driven mtDNA replication initiation and introduce C. albicans as a suitable model organism to study wild-type mtDNA maintenance in yeast. Copyright © 2010 Elsevier Inc. All rights reserved.

Factor Structure of a Multidimensional Gender Identity Scale in a Sample of Chinese Elementary School Children

PubMed Central

Yu, Lu; Xie, Dong; Shek, Daniel T. L.

2012-01-01

This study examined the factor structure of a scale based on the four-dimensional gender identity model (Egan and Perry, 2001) in 726 Chinese elementary school students. Exploratory factor analyses suggested a three-factor model, two of which corresponded to “Felt Pressure” and “Intergroup Bias” in the original model. The third factor “Gender Compatibility” appeared to be a combination of “Gender Typicality” and “Gender Contentment” in the original model. Follow-up confirmatory factor analysis (CFA) indicated that, relative to the initial four-factor structure, the three-factor model fits the current Chinese sample better. These results are discussed in light of cross-cultural similarities and differences in development of gender identity. PMID:22701363

3D Realistic Radiative Hydrodynamic Modeling of a Moderate-Mass Star: Effects of Rotation

NASA Astrophysics Data System (ADS)

Kitiashvili, Irina; Kosovichev, Alexander G.; Mansour, Nagi N.; Wray, Alan A.

2018-01-01

Recent progress in stellar observations opens new perspectives in understanding stellar evolution and structure. However, complex interactions in the turbulent radiating plasma together with effects of magnetic fields and rotation make inferences of stellar properties uncertain. The standard 1D mixing-length-based evolutionary models are not able to capture many physical processes of stellar interior dynamics, but they provide an initial approximation of the stellar structure that can be used to initialize 3D time-dependent radiative hydrodynamics simulations, based on first physical principles, that take into account the effects of turbulence, radiation, and others. In this presentation we will show simulation results from a 3D realistic modeling of an F-type main-sequence star with mass 1.47 Msun, in which the computational domain includes the upper layers of the radiation zone, the entire convection zone, and the photosphere. The simulation results provide new insight into the formation and properties of the convective overshoot region, the dynamics of the near-surface, highly turbulent layer, the structure and dynamics of granulation, and the excitation of acoustic and gravity oscillations. We will discuss the thermodynamic structure, oscillations, and effects of rotation on the dynamics of the star across these layers.

Key issues in the computational simulation of GPCR function: representation of loop domains

NASA Astrophysics Data System (ADS)

Mehler, E. L.; Periole, X.; Hassan, S. A.; Weinstein, H.

2002-11-01

Some key concerns raised by molecular modeling and computational simulation of functional mechanisms for membrane proteins are discussed and illustrated for members of the family of G protein coupled receptors (GPCRs). Of particular importance are issues related to the modeling and computational treatment of loop regions. These are demonstrated here with results from different levels of computational simulations applied to the structures of rhodopsin and a model of the 5-HT2A serotonin receptor, 5-HT2AR. First, comparative Molecular Dynamics (MD) simulations are reported for rhodopsin in vacuum and embedded in an explicit representation of the membrane and water environment. It is shown that in spite of a partial accounting of solvent screening effects by neutralization of charged side chains, vacuum MD simulations can lead to severe distortions of the loop structures. The primary source of the distortion appears to be formation of artifactual H-bonds, as has been repeatedly observed in vacuum simulations. To address such shortcomings, a recently proposed approach that has been developed for calculating the structure of segments that connect elements of secondary structure with known coordinates, is applied to 5-HT2AR to obtain an initial representation of the loops connecting the transmembrane (TM) helices. The approach consists of a simulated annealing combined with biased scaled collective variables Monte Carlo technique, and is applied to loops connecting the TM segments on both the extra-cellular and the cytoplasmic sides of the receptor. Although this initial calculation treats the loops as independent structural entities, the final structure exhibits a number of interloop interactions that may have functional significance. Finally, it is shown here that in the case where a given loop from two different GPCRs (here rhodopsin and 5-HT2AR) has approximately the same length and some degree of sequence identity, the fold adopted by the loops can be similar. Thus, in such special cases homology modeling might be used to obtain initial structures of these loops. Notably, however, all other loops in these two receptors appear to be very different in sequence and structure, so that their conformations can be found reliably only by ab initio, energy based methods and not by homology modeling.

Discovery of potent NEK2 inhibitors as potential anticancer agents using structure-based exploration of NEK2 pharmacophoric space coupled with QSAR analyses.

PubMed

Khanfar, Mohammad A; Banat, Fahmy; Alabed, Shada; Alqtaishat, Saja

2017-02-01

High expression of Nek2 has been detected in several types of cancer and it represents a novel target for human cancer. In the current study, structure-based pharmacophore modeling combined with multiple linear regression (MLR)-based QSAR analyses was applied to disclose the structural requirements for NEK2 inhibition. Generated pharmacophoric models were initially validated with receiver operating characteristic (ROC) curve, and optimum models were subsequently implemented in QSAR modeling with other physiochemical descriptors. QSAR-selected models were implied as 3D search filters to mine the National Cancer Institute (NCI) database for novel NEK2 inhibitors, whereas the associated QSAR model prioritized the bioactivities of captured hits for in vitro evaluation. Experimental validation identified several potent NEK2 inhibitors of novel structural scaffolds. The most potent captured hit exhibited an [Formula: see text] value of 237 nM.

The forest and agricultural sector optimization model (FASOM): model structure and policy applications.

Treesearch

Darius M. Adams; Ralph J. Alig; J.M. Callaway; Bruce A. McCarl; Steven M. Winnett

1996-01-01

The Forest and Agricultural Sector Optimization Model (FASOM) is a dynamic, nonlinear programming model of the forest and agricultural sectors in the United States. The FASOM model initially was developed to evaluate welfare and market impacts of alternative policies for sequestering carbon in trees but also has been applied to a wider range of forest and agricultural...

Initiation-promotion model of tumor prevalence in mice from space radiation exposures

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Wilson, J. W.

1995-01-01

Exposures in space consist of low-level background components from galactic cosmic rays (GCR), occasional intense-energetic solar-particle events, periodic passes through geomagnetic-trapped radiation, and exposure from possible onboard nuclear-propulsion engines. Risk models for astronaut exposure from such diverse components and modalities must be developed to assure adequate protection in future NASA missions. The low-level background exposures (GCR), including relativistic heavy ions (HZE), will be the ultimate limiting factor for astronaut career exposure. We consider herein a two-mutation, initiation-promotion, radiation-carcinogenesis model in mice in which the initiation stage is represented by a linear kinetics model of cellular repair/misrepair, including the track-structure model for heavy ion action cross-sections. The model is validated by comparison with the harderian gland tumor experiments of Alpen et al. for various ion beams. We apply the initiation-promotion model to exposures from galactic cosmic rays, using models of the cosmic-ray environment and heavy ion transport, and consider the effects of the age of the mice prior to and after the exposure and of the length of time in space on predictions of relative risk. Our results indicate that biophysical models of age-dependent radiation hazard will provide a better understanding of GCR risk than models that rely strictly on estimates of the initial slopes of these radiations.

Initial component control in disparity vergence: a model-based study.

PubMed

Horng, J L; Semmlow, J L; Hung, G K; Ciuffreda, K J

1998-02-01

The dual-mode theory for the control of disparity-vergence eye movements states that two components control the response to a step change in disparity. The initial component uses a motor preprogram to drive the eyes to an approximate final position. This initial component is followed by activation of a late component operating under visual feedback control that reduces residual disparity to within fusional limits. A quantitative model based on a pulse-step controller, similar to that postulated for saccadic eye movements, has been developed to represent the initial component. This model, an adaptation of one developed by Zee et al. [1], provides accurate simulations of isolated initial component movements and is compatible with the known underlying neurophysiology and existing neurophysiological data. The model has been employed to investigate the difference in dynamics between convergent and divergent movements. Results indicate that the pulse-control component active in convergence is reduced or absent from the control signals of divergence movements. This suggests somewhat different control structures of convergence versus divergence, and is consistent with other directional asymmetries seen in horizontal vergence.

Modeling of Local BEAM Structure for Evaluation of MMOD Impacts to Support Development of a Health Monitoring System

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Vassilakos, Gregory J.

2015-01-01

This report summarizes initial modeling of the local response of the Bigelow Expandable Activity Module (BEAM) to micrometeorite and orbital debris (MMOD) impacts using a structural, non-linear, transient dynamic finite element code. Complementary test results for a local BEAM structure are presented for both hammer and projectile impacts. Review of these data provided guidance for the transient dynamic model development. The local model is intended to support predictions using the global BEAM model, described in a companion report. Two types of local models were developed. One mimics the simplified Soft-Goods (fabric envelop) part of the BEAM NASTRAN model delivered by the project. The second investigates through-the-thickness modeling challenges for MMOD-type impacts. Both the testing and the analysis summaries contain lessons learned and areas for future efforts.

Initialization of a mesoscale model for April 10, 1979, using alternative data sources

NASA Technical Reports Server (NTRS)

Kalb, M. W.

1984-01-01

A 35 km grid limited area mesoscale model was initialized with high density SESAME radiosonde data and high density TIROS-N satellite temperature profiles for April 10, 1979. These data sources were used individually and with low level wind fields constructed from surface wind observations. The primary objective was to examine the use of satellite temperature data for initializing a mesoscale model by comparing the forecast results with similar experiments employing radiosonde data. The impact of observed low level winds on the model forecasts was also investigated with experiments varying the method of insertion. All forecasts were compared with each other and with mesoscale observations for precipitation, mass and wind structure. Several forecasts produced convective precipitation systems with characteristics satisfying criteria for a mesoscale convective complex. High density satellite temperature data and balanced winds can be used in a mesoscale model to produce forecasts which verify favorably with observations.

Psychometric properties of the Brief Symptom Inventory-18 in a Spanish breast cancer sample.

PubMed

Galdón, Ma José; Durá, Estrella; Andreu, Yolanda; Ferrando, Maite; Murgui, Sergio; Pérez, Sandra; Ibañez, Elena

2008-12-01

The objective of this work was to study the psychometric and structural properties of the Brief Symptom Inventory-18 (BSI-18) in a sample of breast cancer patients (N=175). Confirmatory factor analyses were conducted. Two models were tested: the theoretical model with the original structure (three-dimensional), and the empirical model (a four-factor structure) obtained through exploratory factor analysis initially performed by the authors of the BSI-18. The eligible structure was the original proposal consisting of three dimensions: somatization, depression, and anxiety scores. These measures also showed good internal consistency. The results of this study support the reliability and structural validity of the BSI-18 as a standardized instrument for screening purposes in breast cancer patients, with the added benefits of simplicity and ease of application.

Profiling the robustness, efficiency and limits of the forward-adjoint method for 3-D mantle convection modelling

NASA Astrophysics Data System (ADS)

Price, M. G.; Davies, J. H.

2018-02-01

Knowledge of Earth's past mantle structure is inherently unknown. This lack of knowledge presents problems in many areas of Earth science, including in mantle circulation modelling (MCM). As a mathematical model of mantle convection, MCMs require boundary and initial conditions. While boundary conditions are readily available from sources such as plate reconstructions for the upper surface, and as free slip at the core-mantle boundary, the initial condition is not known. MCMs have historically `created' an initial condition using long `spin up' processes using the oldest available plate reconstruction period available. While these do yield good results when models are run to present day, it is difficult to infer with confidence results from early in a model's history. Techniques to overcome this problem are now being studied in geodynamics, such as by assimilating the known internal structure (e.g. from seismic tomography) of Earth at present day backwards in time. One such method is to use an iterative process known as the forward-adjoint method. While this is an efficient means of solving this inverse problem, it still strains all but the most cutting edge computational systems. In this study we endeavour to profile the effectiveness of this method using synthetic test cases as our known data source. We conclude that savings in terms of computational expense for forward-adjoint models can be achieved by streamlining the time-stepping of the calculation, as well as determining the most efficient method of updating initial conditions in the iterative scheme. Furthermore, we observe that in the models presented, there exists an upper limit on the time interval over which solutions will practically converge, although this limit is likely to be linked to Rayleigh number.

The Development of Causal Structure without a Language Model

ERIC Educational Resources Information Center

Rissman, Lilia; Goldin-Meadow, Susan

2017-01-01

Across a diverse range of languages, children proceed through similar stages in their production of causal language: their initial verbs lack internal causal structure, followed by a period during which they produce causative overgeneralizations, indicating knowledge of a productive causative rule. We asked in this study whether a child not…

Finite Feedback Cycling in Structural Equation Models

ERIC Educational Resources Information Center

Hayduk, Leslie A.

2009-01-01

In models containing reciprocal effects, or longer causal loops, the usual effect estimates assume that any effect touching a loop initiates an infinite cycling of effects around that loop. The real world, in contrast, might permit only finite feedback cycles. I use a simple hypothetical model to demonstrate that if the world permits only a few…

A Construct Validation of the Mental Models Learning Outcome Using Exploratory Factor Analysis.

ERIC Educational Resources Information Center

Sheehan, Joseph; Tessmer, Martin

A mental model is a knowledge structure composed of concepts and the relations between them. Mental models are distinct from declarative and procedural knowledge--they go beyond semantic relationships and skills acquisition and contain varied intellectual skills and knowledge. This study describes an initial investigation into the construct…

Quantitative structure-property relationship modeling of remote liposome loading of drugs.

PubMed

Cern, Ahuva; Golbraikh, Alexander; Sedykh, Aleck; Tropsha, Alexander; Barenholz, Yechezkel; Goldblum, Amiram

2012-06-10

Remote loading of liposomes by trans-membrane gradients is used to achieve therapeutically efficacious intra-liposome concentrations of drugs. We have developed Quantitative Structure Property Relationship (QSPR) models of remote liposome loading for a data set including 60 drugs studied in 366 loading experiments internally or elsewhere. Both experimental conditions and computed chemical descriptors were employed as independent variables to predict the initial drug/lipid ratio (D/L) required to achieve high loading efficiency. Both binary (to distinguish high vs. low initial D/L) and continuous (to predict real D/L values) models were generated using advanced machine learning approaches and 5-fold external validation. The external prediction accuracy for binary models was as high as 91-96%; for continuous models the mean coefficient R(2) for regression between predicted versus observed values was 0.76-0.79. We conclude that QSPR models can be used to identify candidate drugs expected to have high remote loading capacity while simultaneously optimizing the design of formulation experiments. Copyright © 2011 Elsevier B.V. All rights reserved.

Finite element modelling and updating of a lively footbridge: The complete process

NASA Astrophysics Data System (ADS)

Živanović, Stana; Pavic, Aleksandar; Reynolds, Paul

2007-03-01

The finite element (FE) model updating technology was originally developed in the aerospace and mechanical engineering disciplines to automatically update numerical models of structures to match their experimentally measured counterparts. The process of updating identifies the drawbacks in the FE modelling and the updated FE model could be used to produce more reliable results in further dynamic analysis. In the last decade, the updating technology has been introduced into civil structural engineering. It can serve as an advanced tool for getting reliable modal properties of large structures. The updating process has four key phases: initial FE modelling, modal testing, manual model tuning and automatic updating (conducted using specialist software). However, the published literature does not connect well these phases, although this is crucial when implementing the updating technology. This paper therefore aims to clarify the importance of this linking and to describe the complete model updating process as applicable in civil structural engineering. The complete process consisting the four phases is outlined and brief theory is presented as appropriate. Then, the procedure is implemented on a lively steel box girder footbridge. It was found that even a very detailed initial FE model underestimated the natural frequencies of all seven experimentally identified modes of vibration, with the maximum error being almost 30%. Manual FE model tuning by trial and error found that flexible supports in the longitudinal direction should be introduced at the girder ends to improve correlation between the measured and FE-calculated modes. This significantly reduced the maximum frequency error to only 4%. It was demonstrated that only then could the FE model be automatically updated in a meaningful way. The automatic updating was successfully conducted by updating 22 uncertain structural parameters. Finally, a physical interpretation of all parameter changes is discussed. This interpretation is often missing in the published literature. It was found that the composite slabs were less stiff than originally assumed and that the asphalt layer contributed considerably to the deck stiffness.

Characterizing executive functioning in older special populations: from cognitively elite to cognitively impaired.

PubMed

de Frias, Cindy M; Dixon, Roger A; Strauss, Esther

2009-11-01

The authors examined the structure and invariance of executive functions (EF) across (a) a continuum of cognitive status in 3 groups of older adults (cognitively elite [CE], cognitively normal [CN], and cognitively impaired [CI]) and (b) a 3-year longitudinal interval. Using latent variable analyses (LISREL 8.80), the authors tested 3-factor models ("Inhibition": Hayling [Burgess & Shallice, 1997], Stroop [Regard, 1981]; "Shifting": Brixton [Burgess & Shallice, 1997], Color Trails [D'Elia et al., 1996]; and "Updating": Reading and Computational Span [Salthouse & Babcock, 1991]) and 1-factor models within each group. Participants (initial N = 570; 53-90 years) were from the Victoria Longitudinal Study (Sample 3, Waves 1 and 2). Cross-sectionally, the authors observed a 3-factor EF structure especially for the CE group and 1-factor solutions for all 3 groups. Longitudinally, temporal invariance was supported for the 3-factor model (CE and CN groups) and the 1-factor model (CI and CN groups). Subgroups with higher cognitive status and greater 3-year stability performed better on EF factors than corresponding groups with lower cognitive status and less stability. Studies of EF structure, performance, dedifferentiation, and dysfunction will benefit from considering initial cognitive status and longitudinal stability.

A model for evolution of overlapping community networks

NASA Astrophysics Data System (ADS)

Karan, Rituraj; Biswal, Bibhu

2017-05-01

A model is proposed for the evolution of network topology in social networks with overlapping community structure. Starting from an initial community structure that is defined in terms of group affiliations, the model postulates that the subsequent growth and loss of connections is similar to the Hebbian learning and unlearning in the brain and is governed by two dominant factors: the strength and frequency of interaction between the members, and the degree of overlap between different communities. The temporal evolution from an initial community structure to the current network topology can be described based on these two parameters. It is possible to quantify the growth occurred so far and predict the final stationary state to which the network is likely to evolve. Applications in epidemiology or the spread of email virus in a computer network as well as finding specific target nodes to control it are envisaged. While facing the challenge of collecting and analyzing large-scale time-resolved data on social groups and communities one faces the most basic questions: how do communities evolve in time? This work aims to address this issue by developing a mathematical model for the evolution of community networks and studying it through computer simulation.

Age at first use and later substance use disorder: Shared genetic and environmental pathways for nicotine, alcohol, and cannabis.

PubMed

Richmond-Rakerd, Leah S; Slutske, Wendy S; Lynskey, Michael T; Agrawal, Arpana; Madden, Pamela A F; Bucholz, Kathleen K; Heath, Andrew C; Statham, Dixie J; Martin, Nicholas G

2016-10-01

Behavioral genetic studies have provided insights into why early substance use initiation is associated with increased risk for disorder. Few genetically informative studies, however, have operationalized initiation as the timing of first use and simultaneously modeled the timing of initiation and problematic use of multiple substances. Such research can help capture the risk associated with early initiation and determine the extent to which genetic and environmental risk generalizes across substances. This study utilized a behavior genetic approach to examine the relation between the age of substance use initiation and symptoms of substance use disorder. Participants were 7,285 monozygotic and dizygotic twins (40% male, mean age at interview = 30.6 years) from the Australian Twin Registry who reported on their ages of tobacco, alcohol, and cannabis initiation and symptoms of Diagnostic and Statistical Manual of Mental Disorders (4th ed., DSM-IV) nicotine dependence, alcohol use disorder, and cannabis use disorder. Biometric modeling was conducted to (a) determine the structure of genetic and environmental influences on initiation and disorder and (b) examine their genetic and environmental overlap. The latent structure of initiation differed across men and women. The familial covariance between initiation and disorder was genetic among men and genetic and environmental among women, suggesting that the relation between first substance use and disorder is partly explained by a shared liability. After accounting for familial overlap, significant unique environmental correlations were observed, indicating that the age of initiation of multiple drugs may directly increase risk for substance-related problems. Results support the utility of conceptualizing initiation in terms of age and of adopting a multivariate approach. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Core Mediator structure at 3.4 Å extends model of transcription initiation complex.

PubMed

Nozawa, Kayo; Schneider, Thomas R; Cramer, Patrick

2017-05-11

Mediator is a multiprotein co-activator that binds the transcription pre-initiation complex (PIC) and regulates RNA polymerase (Pol) II. The Mediator head and middle modules form the essential core Mediator (cMed), whereas the tail and kinase modules play regulatory roles. The architecture of Mediator and its position on the PIC are known, but atomic details are limited to Mediator subcomplexes. Here we report the crystal structure of the 15-subunit cMed from Schizosaccharomyces pombe at 3.4 Å resolution. The structure shows an unaltered head module, and reveals the intricate middle module, which we show is globally required for transcription. Sites of known Mediator mutations cluster at the interface between the head and middle modules, and in terminal regions of the head subunits Med6 (ref. 16) and Med17 (ref. 17) that tether the middle module. The structure led to a model for Saccharomyces cerevisiae cMed that could be combined with the 3.6 Å cryo-electron microscopy structure of the core PIC (cPIC). The resulting atomic model of the cPIC-cMed complex informs on interactions of the submodules forming the middle module, called beam, knob, plank, connector, and hook. The hook is flexibly linked to Mediator by a conserved hinge and contacts the transcription initiation factor IIH (TFIIH) kinase that phosphorylates the carboxy (C)-terminal domain (CTD) of Pol II and was recently positioned on the PIC. The hook also contains residues that crosslink to the CTD and reside in a previously described cradle. These results provide a framework for understanding Mediator function, including its role in stimulating CTD phosphorylation by TFIIH.

Relations among Personal Initiative and the Development of Reading Strategy Knowledge and Reading Comprehension

ERIC Educational Resources Information Center

Warner, Greta J.; Fay, Doris; Spörer, Nadine

2017-01-01

Reading comprehension is a self-regulated activity that depends on the proactive effort of the reader. Therefore, the authors studied the effects of personal initiative (PI) on the development of reading comprehension, mediated by reading strategy knowledge. Structural equation modelling was applied to a longitudinal study with two data waves…

The time course of syntactic activation during language processing: a model based on neuropsychological and neurophysiological data.

PubMed

Friederici, A D

1995-09-01

This paper presents a model describing the temporal and neurotopological structure of syntactic processes during comprehension. It postulates three distinct phases of language comprehension, two of which are primarily syntactic in nature. During the first phase the parser assigns the initial syntactic structure on the basis of word category information. These early structural processes are assumed to be subserved by the anterior parts of the left hemisphere, as event-related brain potentials show this area to be maximally activated when phrase structure violations are processed and as circumscribed lesions in this area lead to an impairment of the on-line structural assignment. During the second phase lexical-semantic and verb-argument structure information is processed. This phase is neurophysiologically manifest in a negative component in the event-related brain potential around 400 ms after stimulus onset which is distributed over the left and right temporo-parietal areas when lexical-semantic information is processed and over left anterior areas when verb-argument structure information is processed. During the third phase the parser tries to map the initial syntactic structure onto the available lexical-semantic and verb-argument structure information. In case of an unsuccessful match between the two types of information reanalyses may become necessary. These processes of structural reanalysis are correlated with a centroparietally distributed late positive component in the event-related brain potential.(ABSTRACT TRUNCATED AT 250 WORDS)

Structure resonances due to space charge in periodic focusing channels

NASA Astrophysics Data System (ADS)

Li, Chao; Jameson, R. A.

2018-02-01

The Vlasov-Poisson model is one of the most effective methods to study the space charge dominated beam evolution self-consistently in a periodic focusing channel. Since the approach to get the solution with this model is not trivial, previous studies are limited in degenerated conditions, either in smoothed channel (constant focusing) [I. Hofmann, Phys. Rev. E 57, 4713 (1998)] or in alternating gradient focusing channel with equal initial beam emittance condition in the degrees of freedom [I. Hofmann et al., Part. Accel. 13, 145 (1983); Chao Li et al., THOBA02, IPAC2016]. To establish a basis, we intentionally limit this article to the study of the pure transverse periodic focusing lattice with arbitrary initial beam condition, and the same lattice structure in both degrees of freedom, but with possibility of different focusing strengths. This will show the extension of the existing work. The full Hamiltonian is invoked for a pure transverse focusing lattice in various initial beam conditions, revealing different mode structure and additional modes beyond those of the degenerated cases. Application of the extended method to realistic lattices (including longitudinal accelerating elements) and further details will then reveal many new insights, and will be presented in later work.

A risk assessment method for multi-site damage

NASA Astrophysics Data System (ADS)

Millwater, Harry Russell, Jr.

This research focused on developing probabilistic methods suitable for computing small probabilities of failure, e.g., 10sp{-6}, of structures subject to multi-site damage (MSD). MSD is defined as the simultaneous development of fatigue cracks at multiple sites in the same structural element such that the fatigue cracks may coalesce to form one large crack. MSD is modeled as an array of collinear cracks with random initial crack lengths with the centers of the initial cracks spaced uniformly apart. The data used was chosen to be representative of aluminum structures. The structure is considered failed whenever any two adjacent cracks link up. A fatigue computer model is developed that can accurately and efficiently grow a collinear array of arbitrary length cracks from initial size until failure. An algorithm is developed to compute the stress intensity factors of all cracks considering all interaction effects. The probability of failure of two to 100 cracks is studied. Lower bounds on the probability of failure are developed based upon the probability of the largest crack exceeding a critical crack size. The critical crack size is based on the initial crack size that will grow across the ligament when the neighboring crack has zero length. The probability is evaluated using extreme value theory. An upper bound is based on the probability of the maximum sum of initial cracks being greater than a critical crack size. A weakest link sampling approach is developed that can accurately and efficiently compute small probabilities of failure. This methodology is based on predicting the weakest link, i.e., the two cracks to link up first, for a realization of initial crack sizes, and computing the cycles-to-failure using these two cracks. Criteria to determine the weakest link are discussed. Probability results using the weakest link sampling method are compared to Monte Carlo-based benchmark results. The results indicate that very small probabilities can be computed accurately in a few minutes using a Hewlett-Packard workstation.

A quantitative approach to the topology of large-scale structure. [for galactic clustering computation

NASA Technical Reports Server (NTRS)

Gott, J. Richard, III; Weinberg, David H.; Melott, Adrian L.

1987-01-01

A quantitative measure of the topology of large-scale structure: the genus of density contours in a smoothed density distribution, is described and applied. For random phase (Gaussian) density fields, the mean genus per unit volume exhibits a universal dependence on threshold density, with a normalizing factor that can be calculated from the power spectrum. If large-scale structure formed from the gravitational instability of small-amplitude density fluctuations, the topology observed today on suitable scales should follow the topology in the initial conditions. The technique is illustrated by applying it to simulations of galaxy clustering in a flat universe dominated by cold dark matter. The technique is also applied to a volume-limited sample of the CfA redshift survey and to a model in which galaxies reside on the surfaces of polyhedral 'bubbles'. The topology of the evolved mass distribution and 'biased' galaxy distribution in the cold dark matter models closely matches the topology of the density fluctuations in the initial conditions. The topology of the observational sample is consistent with the random phase, cold dark matter model.

Simple Model for Identifying Critical Regions in Atrial Fibrillation

NASA Astrophysics Data System (ADS)

Christensen, Kim; Manani, Kishan A.; Peters, Nicholas S.

2015-01-01

Atrial fibrillation (AF) is the most common abnormal heart rhythm and the single biggest cause of stroke. Ablation, destroying regions of the atria, is applied largely empirically and can be curative but with a disappointing clinical success rate. We design a simple model of activation wave front propagation on an anisotropic structure mimicking the branching network of heart muscle cells. This integration of phenomenological dynamics and pertinent structure shows how AF emerges spontaneously when the transverse cell-to-cell coupling decreases, as occurs with age, beyond a threshold value. We identify critical regions responsible for the initiation and maintenance of AF, the ablation of which terminates AF. The simplicity of the model allows us to calculate analytically the risk of arrhythmia and express the threshold value of transversal cell-to-cell coupling as a function of the model parameters. This threshold value decreases with increasing refractory period by reducing the number of critical regions which can initiate and sustain microreentrant circuits. These biologically testable predictions might inform ablation therapies and arrhythmic risk assessment.

The growth of aspherical structure in the universe - Is the Local Supercluster an unusual system

NASA Technical Reports Server (NTRS)

White, S. D. M.; Silk, J.

1979-01-01

The growth and subsequent collapse of homogeneous ellipsoidal perturbations in a uniform expanding background is considered as a simple model for the formation of large-scale aspherical structures in the observed universe. Numerical calculations of the evolution of such perturbations turn out to be well described by an approximate analytic solution of the equations of motion, and simple relationships are found between the initial shape of a perturbation and its shape and kinematic properties at the time of collapse. Perturbations do not change their shape significantly until they reach a density contrast of order unity. As a result, structures with the kinematic properties of the Local Supercluster should form much more commonly in a low-density universe than in a flat universe. The homogeneity of the local Hubble flow, the motion of the Milky Way with respect to the microwave background, and the flattening of the Local Supercluster can be successfully accounted for by these models, provided that the initial perturbation is sufficiently flattened. Viable models are obtained only if the ratio of the lengths of the two smaller axes of the initial perturbation is at least 3:1 in an Einstein-de Sitter universe or at least 1.8:1 in a universe for which the density parameter (Omega) is of order 0.1, when the protocluster pancakes.

Modeling protein structure at near atomic resolutions with Gorgon.

PubMed

Baker, Matthew L; Abeysinghe, Sasakthi S; Schuh, Stephen; Coleman, Ross A; Abrams, Austin; Marsh, Michael P; Hryc, Corey F; Ruths, Troy; Chiu, Wah; Ju, Tao

2011-05-01

Electron cryo-microscopy (cryo-EM) has played an increasingly important role in elucidating the structure and function of macromolecular assemblies in near native solution conditions. Typically, however, only non-atomic resolution reconstructions have been obtained for these large complexes, necessitating computational tools for integrating and extracting structural details. With recent advances in cryo-EM, maps at near-atomic resolutions have been achieved for several macromolecular assemblies from which models have been manually constructed. In this work, we describe a new interactive modeling toolkit called Gorgon targeted at intermediate to near-atomic resolution density maps (10-3.5 Å), particularly from cryo-EM. Gorgon's de novo modeling procedure couples sequence-based secondary structure prediction with feature detection and geometric modeling techniques to generate initial protein backbone models. Beyond model building, Gorgon is an extensible interactive visualization platform with a variety of computational tools for annotating a wide variety of 3D volumes. Examples from cryo-EM maps of Rotavirus and Rice Dwarf Virus are used to demonstrate its applicability to modeling protein structure. Copyright © 2011 Elsevier Inc. All rights reserved.

Spatio-temporal evolution of perturbations in ensembles initialized by bred, Lyapunov and singular vectors

NASA Astrophysics Data System (ADS)

Pazó, Diego; Rodríguez, Miguel A.; López, Juan M.

2010-05-01

We study the evolution of finite perturbations in the Lorenz ‘96 model, a meteorological toy model of the atmosphere. The initial perturbations are chosen to be aligned along different dynamic vectors: bred, Lyapunov, and singular vectors. Using a particular vector determines not only the amplification rate of the perturbation but also the spatial structure of the perturbation and its stability under the evolution of the flow. The evolution of perturbations is systematically studied by means of the so-called mean-variance of logarithms diagram that provides in a very compact way the basic information to analyse the spatial structure. We discuss the corresponding advantages of using those different vectors for preparing initial perturbations to be used in ensemble prediction systems, focusing on key properties: dynamic adaptation to the flow, robustness, equivalence between members of the ensemble, etc. Among all the vectors considered here, the so-called characteristic Lyapunov vectors are possibly optimal, in the sense that they are both perfectly adapted to the flow and extremely robust.

Spatio-temporal evolution of perturbations in ensembles initialized by bred, Lyapunov and singular vectors

NASA Astrophysics Data System (ADS)

Pazó, Diego; Rodríguez, Miguel A.; López, Juan M.

2010-01-01

We study the evolution of finite perturbations in the Lorenz `96 model, a meteorological toy model of the atmosphere. The initial perturbations are chosen to be aligned along different dynamic vectors: bred, Lyapunov, and singular vectors. Using a particular vector determines not only the amplification rate of the perturbation but also the spatial structure of the perturbation and its stability under the evolution of the flow. The evolution of perturbations is systematically studied by means of the so-called mean-variance of logarithms diagram that provides in a very compact way the basic information to analyse the spatial structure. We discuss the corresponding advantages of using those different vectors for preparing initial perturbations to be used in ensemble prediction systems, focusing on key properties: dynamic adaptation to the flow, robustness, equivalence between members of the ensemble, etc. Among all the vectors considered here, the so-called characteristic Lyapunov vectors are possibly optimal, in the sense that they are both perfectly adapted to the flow and extremely robust.

A submillimeter tripler using a quasi-waveguide structure

NASA Technical Reports Server (NTRS)

Erickson, Neal R.; Cortes-Medellin, German

1992-01-01

A new type of frequency multiplier structure is being developed which is suitable for application at frequencies above 1 THz. This structure preserves some of the properties of waveguide for mode control, yet is not truly single mode. The device resembles a sectoral horn, with a varactor diode mounted near the throat. Input and output coupling are through the same aperture, requiring a quasi-optical diplexer. Initial tests are directed at building a tripler at 500 GHz, for comparison with waveguide structures. The diplexer is a blazed diffraction grating with appropriate focusing optics. Model studies show that the impedance match to a varactor should be good, and initial tests of the beam patterns of the prototype indicate that optical coupling efficiency should be very high. The structure also has the potential for use as a fundamental mixer, or as a third harmonic mixer.

Environment and initial state engineered dynamics of quantum and classical correlations

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

Wang, Cheng-Zhi, E-mail: czczwang@outlook.com; Li, Chun-Xian; Guo, Yu

Based on an open exactly solvable system coupled to an environment with nontrivial spectral density, we connect the features of quantum and classical correlations with some features of the environment, initial states of the system, and the presence of initial system–environment correlations. Some interesting features not revealed before are observed by changing the structure of environment, the initial states of system, and the presence of initial system–environment correlations. The main results are as follows. (1) Quantum correlations exhibit temporary freezing and permanent freezing even at high temperature of the environment, for which the necessary and sufficient conditions are given bymore » three propositions. (2) Quantum correlations display a transition from temporary freezing to permanent freezing by changing the structure of environment. (3) Quantum correlations can be enhanced all the time, for which the condition is put forward. (4) The one-to-one dependency relationship between all kinds of dynamic behaviors of quantum correlations and the initial states of the system as well as environment structure is established. (5) In the presence of initial system–environment correlations, quantum correlations under local environment exhibit temporary multi-freezing phenomenon. While under global environment they oscillate, revive, and damp, an explanation for which is given. - Highlights: • Various interesting behaviors of quantum and classical correlations are observed in an open exactly solvable model. • The important effects of the bath structure on quantum and classical correlations are revealed. • The one-to-one correspondence between the type of dynamical behavior of quantum discord and the initial state is given. • Quantum correlations are given in the presence of initial qubits–bath correlations.« less

GeneratorSE: A Sizing Tool for Variable-Speed Wind Turbine Generators

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

Sethuraman, Latha; Dykes, Katherine L

This report documents a set of analytical models employed by the optimization algorithms within the GeneratorSE framework. The initial values and boundary conditions employed for the generation of the various designs and initial estimates for basic design dimensions, masses, and efficiency for the four different models of generators are presented and compared with empirical data collected from previous studies and some existing commercial turbines. These models include designs applicable for variable-speed, high-torque application featuring direct-drive synchronous generators and low-torque application featuring induction generators. In all of the four models presented, the main focus of optimization is electromagnetic design with themore » exception of permanent-magnet and wire-wound synchronous generators, wherein the structural design is also optimized. Thermal design is accommodated in GeneratorSE as a secondary attribute by limiting the winding current densities to acceptable limits. A preliminary validation of electromagnetic design was carried out by comparing the optimized magnetic loading against those predicted by numerical simulation in FEMM4.2, a finite-element software for analyzing electromagnetic and thermal physics problems for electrical machines. For direct-drive synchronous generators, the analytical models for the structural design are validated by static structural analysis in ANSYS.« less

Convective initiation in the vicinity of the subtropical Andes

NASA Astrophysics Data System (ADS)

Rasmussen, K. L.; Houze, R.

2014-12-01

Extreme convection tends to form in the vicinity of mountain ranges, and the Andes in subtropical South America help spawn some of the most intense convection in the world. An investigation of the most intense storms for 11 years of TRMM Precipitation Radar (PR) data shows a tendency for squall lines to initiate and develop in this region with the canonical leading convective line/trailing stratiform structure. The synoptic environment and structures of the extreme convection and MCSs in subtropical South America are similar to those found in other regions of the world, especially the United States. In subtropical South America, however, the topographical influence on the convective initiation and maintenance of the MCSs is unique. A capping inversion in the lee of the Andes is important in preventing premature triggering. The Andes and other mountainous terrain of Argentina focus deep convective initiation in a narrow region. Subsequent to initiation, the convection often evolves into propagating mesoscale convective systems similar to those seen over the Great Plains of the U. S. and produces damaging tornadoes, hail, and floods across a wide agricultural region. Numerical simulations conducted with the NCAR Weather Research and Forecasting (WRF) Model extend the observational analysis and provide an objective evaluation of storm initiation, terrain effects, and development mechanisms. The simulated mesoscale systems closely resemble the storm structures seen by the TRMM Precipitation Radar as well as the overall shape and character of the storms shown in GOES satellite data. A sensitivity experiment with different configurations of topography, including both decreasing and increasing the height of the Andes Mountains, provides insight into the significant influence of orography in focusing convective initiation in this region. Lee cyclogenesis and a strong low-level jet are modulated by the height of the Andes Mountains and directly affect the character, intensity, and spatial distribution of the convective systems. A new conceptual model for convective initiation in subtropical South America that integrates the results of the topographic sensitivity experiments will be presented.

Binding Mode Analyses and Pharmacophore Model Development for Stilbene Derivatives as a Novel and Competitive Class of α-Glucosidase Inhibitors

PubMed Central

Kim, Jun Young; Arooj, Mahreen; Kim, Siu; Hwang, Swan; Kim, Byeong-Woo; Park, Ki Hun; Lee, Keun Woo

2014-01-01

Stilbene urea derivatives as a novel and competitive class of non-glycosidic α-glucosidase inhibitors are effective for the treatment of type II diabetes and obesity. The main purposes of our molecular modeling study are to explore the most suitable binding poses of stilbene derivatives with analyzing the binding affinity differences and finally to develop a pharmacophore model which would represents critical features responsible for α-glucosidase inhibitory activity. Three-dimensional structure of S. cerevisiae α-glucosidase was built by homology modeling method and the structure was used for the molecular docking study to find out the initial binding mode of compound 12, which is the most highly active one. The initial structure was subjected to molecular dynamics (MD) simulations for protein structure adjustment at compound 12-bound state. Based on the adjusted conformation, the more reasonable binding modes of the stilbene urea derivatives were obtained from molecular docking and MD simulations. The binding mode of the derivatives was validated by correlation analysis between experimental Ki value and interaction energy. Our results revealed that the binding modes of the potent inhibitors were engaged with important hydrogen bond, hydrophobic, and π-interactions. With the validated compound 12-bound structure obtained from combining approach of docking and MD simulation, a proper four featured pharmacophore model was generated. It was also validated by comparison of fit values with the Ki values. Thus, these results will be helpful for understanding the relationship between binding mode and bioactivity and for designing better inhibitors from stilbene derivatives. PMID:24465730

Adjoint tomography of Europe

NASA Astrophysics Data System (ADS)

Zhu, H.; Bozdag, E.; Peter, D. B.; Tromp, J.

2010-12-01

We use spectral-element and adjoint methods to image crustal and upper mantle heterogeneity in Europe. The study area involves the convergent boundaries of the Eurasian, African and Arabian plates and the divergent boundary between the Eurasian and North American plates, making the tectonic structure of this region complex. Our goal is to iteratively fit observed seismograms and improve crustal and upper mantle images by taking advantage of 3D forward and inverse modeling techniques. We use data from 200 earthquakes with magnitudes between 5 and 6 recorded by 262 stations provided by ORFEUS. Crustal model Crust2.0 combined with mantle model S362ANI comprise the initial 3D model. Before the iterative adjoint inversion, we determine earthquake source parameters in the initial 3D model by using 3D Green functions and their Fréchet derivatives with respect to the source parameters (i.e., centroid moment tensor and location). The updated catalog is used in the subsequent structural inversion. Since we concentrate on upper mantle structures which involve anisotropy, transversely isotropic (frequency-dependent) traveltime sensitivity kernels are used in the iterative inversion. Taking advantage of the adjoint method, we use as many measurements as can obtain based on comparisons between observed and synthetic seismograms. FLEXWIN (Maggi et al., 2009) is used to automatically select measurement windows which are analyzed based on a multitaper technique. The bandpass ranges from 15 second to 150 second. Long-period surface waves and short-period body waves are combined in source relocations and structural inversions. A statistical assessments of traveltime anomalies and logarithmic waveform differences is used to characterize the inverted sources and structure.

Floor-fractured crater models of the Sudbury structure, Canada

NASA Technical Reports Server (NTRS)

Wichman, R. W.; Schultz, P. H.

1992-01-01

The Sudbury structure in Ontario, Canada, is one of the oldest and largest impact structures recognized in the geological record. It is also one of the most extensively deformed and volcanically modified impact structures on Earth. Although few other terrestrial craters are recognized as volcanically modified, numerous impact craters on the Moon have been volcanically and tectonically modified and provide possible analogs for the observed pattern of modification at Sudbury. We correlate the pattern of early deformation at Sudbury to fracture patterns in two alternative lunar analogs and then use these analogs both to estimate the initial size of the Sudbury structure and to model the nature of early crater modification at Sudbury.

Damage Tolerance of Large Shell Structures

NASA Technical Reports Server (NTRS)

Minnetyan, L.; Chamis, C. C.

1999-01-01

Progressive damage and fracture of large shell structures is investigated. A computer model is used for the assessment of structural response, progressive fracture resistance, and defect/damage tolerance characteristics. Critical locations of a stiffened conical shell segment are identified. Defective and defect-free computer models are simulated to evaluate structural damage/defect tolerance. Safe pressurization levels are assessed for the retention of structural integrity at the presence of damage/ defects. Damage initiation, growth, accumulation, and propagation to fracture are included in the simulations. Damage propagation and burst pressures for defective and defect-free shells are compared to evaluate damage tolerance. Design implications with regard to defect and damage tolerance of a large steel pressure vessel are examined.

A Template-Based Protein Structure Reconstruction Method Using Deep Autoencoder Learning.

PubMed

Li, Haiou; Lyu, Qiang; Cheng, Jianlin

2016-12-01

Protein structure prediction is an important problem in computational biology, and is widely applied to various biomedical problems such as protein function study, protein design, and drug design. In this work, we developed a novel deep learning approach based on a deeply stacked denoising autoencoder for protein structure reconstruction. We applied our approach to a template-based protein structure prediction using only the 3D structural coordinates of homologous template proteins as input. The templates were identified for a target protein by a PSI-BLAST search. 3DRobot (a program that automatically generates diverse and well-packed protein structure decoys) was used to generate initial decoy models for the target from the templates. A stacked denoising autoencoder was trained on the decoys to obtain a deep learning model for the target protein. The trained deep model was then used to reconstruct the final structural model for the target sequence. With target proteins that have highly similar template proteins as benchmarks, the GDT-TS score of the predicted structures is greater than 0.7, suggesting that the deep autoencoder is a promising method for protein structure reconstruction.

Ion irradiation to simulate neutron irradiation in model graphites: Consequences for nuclear graphite

NASA Astrophysics Data System (ADS)

Galy, N.; Toulhoat, N.; Moncoffre, N.; Pipon, Y.; Bérerd, N.; Ammar, M. R.; Simon, P.; Deldicque, D.; Sainsot, P.

2017-10-01

Due to its excellent moderator and reflector qualities, graphite was used in CO2-cooled nuclear reactors such as UNGG (Uranium Naturel-Graphite-Gaz). Neutron irradiation of graphite resulted in the production of 14C which is a key issue radionuclide for the management of the irradiated graphite waste. In order to elucidate the impact of neutron irradiation on 14C behavior, we carried out a systematic investigation of irradiation and its synergistic effects with temperature in Highly Oriented Pyrolitic Graphite (HOPG) model graphite used to simulate the coke grains of nuclear graphite. We used 13C implantation in order to simulate 14C displaced from its original structural site through recoil. The collision of the impinging neutrons with the graphite matrix carbon atoms induces mainly ballistic damage. However, a part of the recoil carbon atom energy is also transferred to the graphite lattice through electronic excitation. The effects of the different irradiation regimes in synergy with temperature were simulated using ion irradiation by varying Sn(nuclear)/Se(electronic) stopping power. Thus, the samples were irradiated with different ions of different energies. The structure modifications were followed by High Resolution Transmission Electron Microscopy (HRTEM) and Raman microspectrometry. The results show that temperature generally counteracts the disordering effects of irradiation but the achieved reordering level strongly depends on the initial structural state of the graphite matrix. Thus, extrapolating to reactor conditions, for an initially highly disordered structure, irradiation at reactor temperatures (200 - 500 °C) should induce almost no change of the initial structure. On the contrary, when the structure is initially less disordered, there should be a "zoning" of the reordering: In "cold" high flux irradiated zones where the ballistic damage is important, the structure should be poorly reordered; In "hot" low flux irradiated zones where the ballistic impact is lower and can therefore be counteracted by temperature, a better reordering of the structure should be achieved. Concerning 14C, except when located close to open pores where it can be removed through radiolytic corrosion, it tends to stabilize in the graphite matrix into sp2 or sp3 structures with variable proportions depending on the irradiation conditions.

The surface geometry of inherited joint and fracture trace patterns resulting from active and passive deformation

NASA Technical Reports Server (NTRS)

Podwysocki, M. H.; Gold, D. P.

1974-01-01

Hypothetical models are considered for detecting subsurface structure from the fracture or joint pattern, which may be influenced by the structure and propagated to the surface. Various patterns of an initially orthogonal fracture grid are modeled according to active and passive deformation mechanisms. In the active periclinal structure with a vertical axis, fracture frequency increased both over the dome and basin, and remained constant with decreasing depth to the structure. For passive periclinal features such as a reef or sand body, fracture frequency is determined by the arc of curvature and showed a reduction over the reefmound and increased over the basin.

Consequences of client-initiated workplace violence: the role of fear and perceived prevention.

PubMed

Mueller, Sonja; Tschan, Franziska

2011-04-01

The authors suggested and tested a model of the consequences of client-initiated workplace violence, introducing perceived prevention of violence and perceived coping ability as factors that reduce fear of future violence and mitigate negative personal and organizational consequences. Survey data from 330 frontline staff from job centers and social security offices were analyzed using structural equation modeling. The data supported the model and confirmed the central role of the fear of violence with regard to outcomes such as psychological and physical well-being or irritability. Results point further to perceived prevention of violence as an important factor that influences fear levels in different ways, predicts turnover intentions, and should therefore be considered when managers aim to address the consequences of client-initiated violence and threats.

Lithospheric structure of Taiwan from gravity modelling and sequential inversion of seismological and gravity data

NASA Astrophysics Data System (ADS)

Masson, F.; Mouyen, M.; Hwang, C.; Wu, Y.-M.; Ponton, F.; Lehujeur, M.; Dorbath, C.

2012-11-01

Using a Bouguer anomaly map and a dense seismic data set, we have performed two studies in order to improve our knowledge of the deep structure of Taiwan. First, we model the Bouguer anomaly along a profile crossing the island using simple forward modelling. The modelling is 2D, with the hypothesis of cylindrical symmetry. Second we present a joint analysis of gravity anomaly and seismic arrival time data recorded in Taiwan. An initial velocity model has been obtained by local earthquake tomography (LET) of the seismological data. The LET velocity model was used to construct an initial 3D gravity model, using a linear velocity-density relationship (Birch's law). The synthetic Bouguer anomaly calculated for this model has the same shape and wavelength as the observed anomaly. However some characteristics of the anomaly map are not retrieved. To derive a crustal velocity/density model which accounts for both types of observations, we performed a sequential inversion of seismological and gravity data. The variance reduction of the arrival time data for the final sequential model was comparable to the variance reduction obtained by simple LET. Moreover, the sequential model explained about 80% of the observed gravity anomaly. New 3D model of Taiwan lithosphere is presented.

Computational Modeling of Liquid and Gaseous Control Valves

NASA Technical Reports Server (NTRS)

Daines, Russell; Ahuja, Vineet; Hosangadi, Ashvin; Shipman, Jeremy; Moore, Arden; Sulyma, Peter

2005-01-01

In this paper computational modeling efforts undertaken at NASA Stennis Space Center in support of rocket engine component testing are discussed. Such analyses include structurally complex cryogenic liquid valves and gas valves operating at high pressures and flow rates. Basic modeling and initial successes are documented, and other issues that make valve modeling at SSC somewhat unique are also addressed. These include transient behavior, valve stall, and the determination of flow patterns in LOX valves. Hexahedral structured grids are used for valves that can be simplifies through the use of axisymmetric approximation. Hybrid unstructured methodology is used for structurally complex valves that have disparate length scales and complex flow paths that include strong swirl, local recirculation zones/secondary flow effects. Hexahedral (structured), unstructured, and hybrid meshes are compared for accuracy and computational efficiency. Accuracy is determined using verification and validation techniques.

On some structure-turbulence interaction problems

NASA Technical Reports Server (NTRS)

Maekawa, S.; Lin, Y. K.

1976-01-01

The interactions between a turbulent flow structure; responding to its excitation were studied. The turbulence was typical of those associated with a boundary layer, having a cross-spectral density indicative of convection and statistical decay. A number of structural models were considered. Among the one-dimensional models were an unsupported infinite beam and a periodically supported infinite beam. The fuselage construction of an aircraft was then considered. For the two-dimensional case a simple membrane was used to illustrate the type of formulation applicable to most two-dimensional structures. Both the one-dimensional and two-dimensional structures studied were backed by a cavity filled with an initially quiescent fluid to simulate the acoustic environment when the structure forms one side of a cabin of a sea vessel or aircraft.

Prediction of local proximal tibial subchondral bone structural stiffness using subject-specific finite element modeling: Effect of selected density-modulus relationship.

PubMed

Nazemi, S Majid; Amini, Morteza; Kontulainen, Saija A; Milner, Jaques S; Holdsworth, David W; Masri, Bassam A; Wilson, David R; Johnston, James D

2015-08-01

Quantitative computed tomography based subject-specific finite element modeling has potential to clarify the role of subchondral bone alterations in knee osteoarthritis initiation, progression, and pain initiation. Calculation of bone elastic moduli from image data is a basic step when constructing finite element models. However, different relationships between elastic moduli and imaged density (known as density-modulus relationships) have been reported in the literature. The objective of this study was to apply seven different trabecular-specific and two cortical-specific density-modulus relationships from the literature to finite element models of proximal tibia subchondral bone, and identify the relationship(s) that best predicted experimentally measured local subchondral structural stiffness with highest explained variance and least error. Thirteen proximal tibial compartments were imaged via quantitative computed tomography. Imaged bone mineral density was converted to elastic moduli using published density-modulus relationships and mapped to corresponding finite element models. Proximal tibial structural stiffness values were compared to experimentally measured stiffness values from in-situ macro-indentation testing directly on the subchondral bone surface (47 indentation points). Regression lines between experimentally measured and finite element calculated stiffness had R(2) values ranging from 0.56 to 0.77. Normalized root mean squared error varied from 16.6% to 337.6%. Of the 21 evaluated density-modulus relationships in this study, Goulet combined with Snyder and Schneider or Rho appeared most appropriate for finite element modeling of local subchondral bone structural stiffness. Though, further studies are needed to optimize density-modulus relationships and improve finite element estimates of local subchondral bone structural stiffness. Copyright © 2015 Elsevier Ltd. All rights reserved.

A computer program for cyclic plasticity and structural fatigue analysis

NASA Technical Reports Server (NTRS)

Kalev, I.

1980-01-01

A computerized tool for the analysis of time independent cyclic plasticity structural response, life to crack initiation prediction, and crack growth rate prediction for metallic materials is described. Three analytical items are combined: the finite element method with its associated numerical techniques for idealization of the structural component, cyclic plasticity models for idealization of the material behavior, and damage accumulation criteria for the fatigue failure.

Organizational Structures and Processes to Support and Sustain Effective Technical Assistance in a State-Wide Multi-Tiered System of Support Initiative

ERIC Educational Resources Information Center

Morrison, Julie Q.; Russell, Christine; Dyer, Stephanie; Metcalf, Terri; Rahschulte, Rebecca L.

2014-01-01

Despite the national proliferation of technical assistance as a driver for school reform and as a model for embedded and sustained professional development, very little is known about the organizational structures and processes needed to support technical assistance. The purpose of this paper is to describe a structured needs assessment process…

Reactivation of intrabasement structures during rifting: A case study from offshore southern Norway

NASA Astrophysics Data System (ADS)

Phillips, Thomas B.; Jackson, Christopher A.-L.; Bell, Rebecca E.; Duffy, Oliver B.; Fossen, Haakon

2016-10-01

Pre-existing structures within crystalline basement may exert a significant influence over the evolution of rifts. However, the exact manner in which these structures reactivate and thus their degree of influence over the overlying rift is poorly understood. Using borehole-constrained 2D and 3D seismic reflection data from offshore southern Norway we identify and constrain the three-dimensional geometry of a series of enigmatic intrabasement reflections. Through 1D waveform modelling and 3D mapping of these reflection packages, we correlate them to the onshore Caledonian thrust belt and Devonian shear zones. Based on the seismic-stratigraphic architecture of the post-basement succession, we identify several phases of reactivation of the intrabasement structures associated with multiple tectonic events. Reactivation preferentially occurs along relatively thick (c. 1 km), relatively steeply dipping (c. 30°) structures, with three main styles of interactions observed between them and overlying faults: i) faults exploiting intrabasement weaknesses represented by intra-shear zone mylonites; ii) faults that initiate within the hangingwall of the shear zones, inheriting their orientation and merging with said structure at depth; or iii) faults that initiate independently from and cross-cut intrabasement structures. We demonstrate that large-scale discrete shear zones act as a long-lived structural template for fault initiation during multiple phases of rifting.

Global strong solutions to the one-dimensional heat-conductive model for planar non-resistive magnetohydrodynamics with large data

NASA Astrophysics Data System (ADS)

Li, Yang

2018-06-01

In this paper, we consider the initial-boundary value problem to the one-dimensional compressible heat-conductive model for planar non-resistive magnetohydrodynamics. By making full use of the effective viscous flux and an analogue, together with the structure of the equations, global existence and uniqueness of strong solutions are obtained on condition that the initial density is bounded below away from vacuum and the heat conductivity coefficient κ satisfies the growth condition κ _1(1+θ^{α })≤ κ (θ)≤ κ _2(1+θ^{α }),\\quad { for some }0< α < ∞, with κ _1,κ _2 being positive constants. Moreover, global solvability of strong solutions is shown with the initial vacuum. The results are obtained without any smallness restriction to the initial data.

Travel-time Tomography of the Upper Mantle using Amphibious Array Seismic Data from the Cascadia Initiative and EarthScope

NASA Astrophysics Data System (ADS)

Cafferky, S.; Schmandt, B.

2013-12-01

Offshore and onshore broadband seismic data from the Cascadia Initiative and EarthScope provide a unique opportunity to image 3-D mantle structure continuously from a spreading ridge across a subduction zone and into continental back-arc provinces. Year one data from the Cascadia Initiative primarily covers the northern half of the Juan de Fuca plate and the Cascadia forearc and arc provinces. These new data are used in concert with previously collected onshore data for a travel-time tomography investigation of mantle structure. Measurement of relative teleseismic P travel times for land-based and ocean-bottom stations operating during year one was completed for 16 events using waveform cross-correlation, after bandpass filtering the data from 0.05 - 0.1 Hz with a second order Butterworth filter. Maps of travel-time delays show changing patterns with event azimuth suggesting that structural variations exist beneath the oceanic plate. The data from year one and prior onshore travel time measurements were used in a tomographic inversion for 3-D mantle P-velocity structure. Inversions conducted to date use ray paths determined by a 1-D velocity model. By meeting time we plan to present models using ray paths that are iteratively updated to account for 3-D structure. Additionally, we are testing the importance of corrections for sediment and crust thickness on imaging of mantle structure near the subduction zone. Low-velocities beneath the Juan de Fuca slab that were previously suggested by onshore data are further supported by our preliminary tomographic inversions using the amphibious array data.

Extended Relation Metadata for SCORM-Based Learning Content Management Systems

ERIC Educational Resources Information Center

Lu, Eric Jui-Lin; Horng, Gwoboa; Yu, Chia-Ssu; Chou, Ling-Ying

2010-01-01

To increase the interoperability and reusability of learning objects, Advanced Distributed Learning Initiative developed a model called Content Aggregation Model (CAM) to describe learning objects and express relationships between learning objects. However, the suggested relations defined in the CAM can only describe structure-oriented…

Structural model of the open–closed–inactivated cycle of prokaryotic voltage-gated sodium channels

PubMed Central

Bagnéris, Claire; Naylor, Claire E.; McCusker, Emily C.

2015-01-01

In excitable cells, the initiation of the action potential results from the opening of voltage-gated sodium channels. These channels undergo a series of conformational changes between open, closed, and inactivated states. Many models have been proposed for the structural transitions that result in these different functional states. Here, we compare the crystal structures of prokaryotic sodium channels captured in the different conformational forms and use them as the basis for examining molecular models for the activation, slow inactivation, and recovery processes. We compare structural similarities and differences in the pore domains, specifically in the transmembrane helices, the constrictions within the pore cavity, the activation gate at the cytoplasmic end of the last transmembrane helix, the C-terminal domain, and the selectivity filter. We discuss the observed differences in the context of previous models for opening, closing, and inactivation, and present a new structure-based model for the functional transitions. Our proposed prokaryotic channel activation mechanism is then compared with the activation transition in eukaryotic sodium channels. PMID:25512599

Factor Structure and Psychometric Properties of English and Spanish Versions of the Edinburgh Postnatal Depression Scale Among Hispanic Women in a Primary Care Setting

PubMed Central

Hartley, Chelsey M.; Barroso, Nicole; Rey, Yasmin; Pettit, Jeremy W.; Bagner, Daniel M.

2015-01-01

Background Although a number of studies have examined the factor structure of the Edinburgh Postnatal Depression Scale (EPDS) in predominately White or African American samples, no published research has reported on the factor structure among Hispanic women who reside in the United States. Objective The current study examined the factor structure of the EPDS among Hispanic mothers in the United States. Method Among 220 Hispanic women, drawn from a pediatric primary care setting, with an infant aged 0 to 10 months, 6 structural models guided by the empirical literature were evaluated using confirmatory factor analysis. Results Results supported a 2-factor model of depression and anxiety as the best fitting model. Multigroup models supported the factorial invariance across women who completed the EDPS in English and Spanish. Conclusion These findings provide initial support for the 2-factor structure of the EPDS among Hispanic women in the United States. PMID:24807217

Factor structure and psychometric properties of english and spanish versions of the edinburgh postnatal depression scale among Hispanic women in a primary care setting.

PubMed

Hartley, Chelsey M; Barroso, Nicole; Rey, Yasmin; Pettit, Jeremy W; Bagner, Daniel M

2014-12-01

Although a number of studies have examined the factor structure of the Edinburgh Postnatal Depression Scale (EPDS) in predominately White or African American samples, no published research has reported on the factor structure among Hispanic women who reside in the United States. The current study examined the factor structure of the EPDS among Hispanic mothers in the United States. Among 220 Hispanic women, drawn from a pediatric primary care setting, with an infant aged 0 to 10 months, 6 structural models guided by the empirical literature were evaluated using confirmatory factor analysis. Results supported a 2-factor model of depression and anxiety as the best fitting model. Multigroup models supported the factorial invariance across women who completed the EDPS in English and Spanish. These findings provide initial support for the 2-factor structure of the EPDS among Hispanic women in the United States. © 2014 Wiley Periodicals, Inc.

Ab initio solution of macromolecular crystal structures without direct methods.

PubMed

McCoy, Airlie J; Oeffner, Robert D; Wrobel, Antoni G; Ojala, Juha R M; Tryggvason, Karl; Lohkamp, Bernhard; Read, Randy J

2017-04-04

The majority of macromolecular crystal structures are determined using the method of molecular replacement, in which known related structures are rotated and translated to provide an initial atomic model for the new structure. A theoretical understanding of the signal-to-noise ratio in likelihood-based molecular replacement searches has been developed to account for the influence of model quality and completeness, as well as the resolution of the diffraction data. Here we show that, contrary to current belief, molecular replacement need not be restricted to the use of models comprising a substantial fraction of the unknown structure. Instead, likelihood-based methods allow a continuum of applications depending predictably on the quality of the model and the resolution of the data. Unexpectedly, our understanding of the signal-to-noise ratio in molecular replacement leads to the finding that, with data to sufficiently high resolution, fragments as small as single atoms of elements usually found in proteins can yield ab initio solutions of macromolecular structures, including some that elude traditional direct methods.

Assessment of compressive failure process of cortical bone materials using damage-based model.

PubMed

Ng, Theng Pin; R Koloor, S S; Djuansjah, J R P; Abdul Kadir, M R

2017-02-01

The main failure factors of cortical bone are aging or osteoporosis, accident and high energy trauma or physiological activities. However, the mechanism of damage evolution coupled with yield criterion is considered as one of the unclear subjects in failure analysis of cortical bone materials. Therefore, this study attempts to assess the structural response and progressive failure process of cortical bone using a brittle damaged plasticity model. For this reason, several compressive tests are performed on cortical bone specimens made of bovine femur, in order to obtain the structural response and mechanical properties of the material. Complementary finite element (FE) model of the sample and test is prepared to simulate the elastic-to-damage behavior of the cortical bone using the brittle damaged plasticity model. The FE model is validated in a comparative method using the predicted and measured structural response as load-compressive displacement through simulation and experiment. FE results indicated that the compressive damage initiated and propagated at central region where maximum equivalent plastic strain is computed, which coincided with the degradation of structural compressive stiffness followed by a vast amount of strain energy dissipation. The parameter of compressive damage rate, which is a function dependent on damage parameter and the plastic strain is examined for different rates. Results show that considering a similar rate to the initial slope of the damage parameter in the experiment would give a better sense for prediction of compressive failure. Copyright © 2016 Elsevier Ltd. All rights reserved.

Testing a Wheeled Landing Gear System for the TH-57 Helicopter

DTIC Science & Technology

1992-12-01

initial comparison was done using a structural analysis program, GIFTS , to simultaneously analyze an~i compare the gear systems. Experimental data was used...15 B. GIFTS PROGRAM RESULTS ............................ 15 1. Model...Element Total System ( GIFTS ) structural analysis program, which is resident oin the Aeiunauimia Euginme1ing Department computer system, an analysis

Computational Methods for Structural Mechanics and Dynamics, part 1

NASA Technical Reports Server (NTRS)

Stroud, W. Jefferson (Editor); Housner, Jerrold M. (Editor); Tanner, John A. (Editor); Hayduk, Robert J. (Editor)

1989-01-01

The structural analysis methods research has several goals. One goal is to develop analysis methods that are general. This goal of generality leads naturally to finite-element methods, but the research will also include other structural analysis methods. Another goal is that the methods be amenable to error analysis; that is, given a physical problem and a mathematical model of that problem, an analyst would like to know the probable error in predicting a given response quantity. The ultimate objective is to specify the error tolerances and to use automated logic to adjust the mathematical model or solution strategy to obtain that accuracy. A third goal is to develop structural analysis methods that can exploit parallel processing computers. The structural analysis methods research will focus initially on three types of problems: local/global nonlinear stress analysis, nonlinear transient dynamics, and tire modeling.

Mathematical modeling of vibration processes in reinforced concrete structures for setting up crack initiation monitoring

NASA Astrophysics Data System (ADS)

Bykov, A. A.; Matveenko, B. P.; Serovaev, G. S.; Shardakov, I. N.; Shestakov, A. P.

2015-03-01

The contemporary construction industry is based on the use of reinforced concrete structures, but emergency situations resulting in fracture can arise in their exploitation. In a majority of cases, reinforced concrete fracture is realized as the process of crack formation and development. As a rule, the appearance of the first cracks does not lead to the complete loss of the carrying capacity but is a fracture precursor. One method for ensuring the safe operation of building structures is based on crack initiation monitoring. A vibration method for the monitoring of reinforced concrete structures is justified in this paper. An example of a reinforced concrete beam is used to consider all stages related to the analysis of the behavior of natural frequencies in the development of a crack-shaped defect and the use of the obtained numerical results for the vibration test method. The efficiency of the method is illustrated by the results of modeling of the physical part of the method related to the analysis of the natural frequency evolution as a response to the impact action in the crack development process.

Model Developments for Development of Improved Emissions Scenarios: Developing Purchasing-Power Parity Models, Analyzing Uncertainty, and Developing Data Sets for Gridded Integrated Assessment Models

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

Yang, Zili; Nordhaus, William

2009-03-19

In the duration of this project, we finished the main tasks set up in the initial proposal. These tasks include: setting up the basic platform in GAMS language for the new RICE 2007 model; testing various model structure of RICE 2007; incorporating PPP data set in the new RICE model; developing gridded data set for IA modeling.

Star formation in a hierarchical model for Cloud Complexes

NASA Astrophysics Data System (ADS)

Sanchez, N.; Parravano, A.

The effects of the external and initial conditions on the star formation processes in Molecular Cloud Complexes are examined in the context of a schematic model. The model considers a hierarchical system with five predefined phases: warm gas, neutral gas, low density molecular gas, high density molecular gas and protostars. The model follows the mass evolution of each substructure by computing its mass exchange with their parent and children. The parent-child mass exchange depends on the radiation density at the interphase, which is produced by the radiation coming from the stars that form at the end of the hierarchical structure, and by the external radiation field. The system is chaotic in the sense that its temporal evolution is very sensitive to small changes in the initial or external conditions. However, global features such as the star formation efficience and the Initial Mass Function are less affected by those variations.

Crustal Structure Beneath Taiwan Using Frequency-band Inversion of Receiver Function Waveforms

NASA Astrophysics Data System (ADS)

Tomfohrde, D. A.; Nowack, R. L.

Receiver function analysis is used to determine local crustal structure beneath Taiwan. We have performed preliminary data processing and polarization analysis for the selection of stations and events and to increase overall data quality. Receiver function analysis is then applied to data from the Taiwan Seismic Network to obtain radial and transverse receiver functions. Due to the limited azimuthal coverage, only the radial receiver functions are analyzed in terms of horizontally layered crustal structure for each station. In order to improve convergence of the receiver function inversion, frequency-band inversion (FBI) is implemented, in which an iterative inversion procedure with sequentially higher low-pass corner frequencies is used to stabilize the waveform inversion. Frequency-band inversion is applied to receiver functions at six stations of the Taiwan Seismic Network. Initial 20-layer crustal models are inverted for using prior tomographic results for the initial models. The resulting 20-1ayer models are then simplified to 4 to 5 layer models and input into an alternating depth and velocity frequency-band inversion. For the six stations investigated, the resulting simplified models provide an average estimate of 38 km for the Moho thickness surrounding the Central Range of Taiwan. Also, the individual station estimates compare well with the recent tomographic model of and the refraction results of Rau and Wu (1995) and the refraction results of Ma and Song (1997).

Operations and support cost modeling of conceptual space vehicles

NASA Technical Reports Server (NTRS)

Ebeling, Charles

1994-01-01

The University of Dayton is pleased to submit this annual report to the National Aeronautics and Space Administration (NASA) Langley Research Center which documents the development of an operations and support (O&S) cost model as part of a larger life cycle cost (LCC) structure. It is intended for use during the conceptual design of new launch vehicles and spacecraft. This research is being conducted under NASA Research Grant NAG-1-1327. This research effort changes the focus from that of the first two years in which a reliability and maintainability model was developed to the initial development of an operations and support life cycle cost model. Cost categories were initially patterned after NASA's three axis work breakdown structure consisting of a configuration axis (vehicle), a function axis, and a cost axis. A revised cost element structure (CES), which is currently under study by NASA, was used to established the basic cost elements used in the model. While the focus of the effort was on operations and maintenance costs and other recurring costs, the computerized model allowed for other cost categories such as RDT&E and production costs to be addressed. Secondary tasks performed concurrent with the development of the costing model included support and upgrades to the reliability and maintainability (R&M) model. The primary result of the current research has been a methodology and a computer implementation of the methodology to provide for timely operations and support cost analysis during the conceptual design activities.

A model for lignin alteration - Part II: Numerical model of natural gas generation and application to the Piceance Basin, Western Colorado

USGS Publications Warehouse

Payne, D.F.; Ortoleva, P.J.

2001-01-01

The model presented here simulates a network of parallel and sequential reactions that describe the structural and chemical transformation of lignin-derived sedimentary organic matter (SOM) and the resulting generation of mobile species from shallow burial to approximately low-volatile bituminous rank. The model is calibrated to the Upper Cretaceous Williams Fork Formation coal of the Piceance Basin at the Multi-Well Experiment (MWX) Site, assuming this coal is largely derived from lignin. The model calculates the content of functional groups on the residual molecular species, C, H, and O elemental weight percents of the residual species, and moles of residual molecular species and mobile species (including components of natural gas) through time. The model is generally more sensitive to initial molecular structure of the lignin-derived molecule and the H2O content of the system than to initial temperature, as the former affect the fundamental reaction paths. The model is used to estimate that a total of 314 trillion cubic feet (tcf) of methane is generated by the Williams Fork coal over the basin history. ?? 2001 Elsevier Science Ltd. All rights reserved.

Dynamic Folding Pathway Models of the Trp-Cage Protein

PubMed Central

Kim, Seung-Yeon

2013-01-01

Using action-derived molecular dynamics (ADMD), we study the dynamic folding pathway models of the Trp-cage protein by providing its sequential conformational changes from its initial disordered structure to the final native structure at atomic details. We find that the numbers of native contacts and native hydrogen bonds are highly correlated, implying that the native structure of Trp-cage is achieved through the concurrent formations of native contacts and native hydrogen bonds. In early stage, an unfolded state appears with partially formed native contacts (~40%) and native hydrogen bonds (~30%). Afterward, the folding is initiated by the contact of the side chain of Tyr3 with that of Trp6, together with the formation of the N-terminal α-helix. Then, the C-terminal polyproline structure docks onto the Trp6 and Tyr3 rings, resulting in the formations of the hydrophobic core of Trp-cage and its near-native state. Finally, the slow adjustment processes of the near-native states into the native structure are dominant in later stage. The ADMD results are in agreement with those of the experimental folding studies on Trp-cage and consistent with most of other computational studies. PMID:23865078

The strength study of the rotating device driver indexing spatial mechanism

NASA Astrophysics Data System (ADS)

Zakharenkov, N. V.; Kvasov, I. N.

2018-04-01

The indexing spatial mechanisms are widely used in automatic machines. The mechanisms maximum load-bearing capacity measurement is possible based on both the physical and numerical models tests results. The paper deals with the driven disk indexing spatial cam mechanism numerical model at the constant angular cam velocity. The presented mechanism kinematics and geometry parameters and finite element model are analyzed in the SolidWorks design environment. The calculation initial data and missing parameters having been found from the structure analysis were identified. The structure and kinematics analysis revealed the mechanism failures possible reasons. The numerical calculations results showing the structure performance at the contact and bending stresses are represented.

A Damage Model for the Simulation of Delamination in Advanced Composites under Variable-Mode Loading

NASA Technical Reports Server (NTRS)

Turon, A.; Camanho, P. P.; Costa, J.; Davila, C. G.

2006-01-01

A thermodynamically consistent damage model is proposed for the simulation of progressive delamination in composite materials under variable-mode ratio. The model is formulated in the context of Damage Mechanics. A novel constitutive equation is developed to model the initiation and propagation of delamination. A delamination initiation criterion is proposed to assure that the formulation can account for changes in the loading mode in a thermodynamically consistent way. The formulation accounts for crack closure effects to avoid interfacial penetration of two adjacent layers after complete decohesion. The model is implemented in a finite element formulation, and the numerical predictions are compared with experimental results obtained in both composite test specimens and structural components.

Modeling delamination growth in composites

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

Reedy, E.D. Jr.; Mello, F.J.

1996-12-01

A method for modeling the initiation and growth of discrete delaminations in shell-like composite structures is presented. The laminate is divided into two or more sublaminates, with each sublaminate modeled with four-noded quadrilateral shell elements. A special, eight-noded hex constraint element connects opposing sublaminate shell elements. It supplies the nodal forces and moments needed to make the two opposing shell elements act as a single shell element until a prescribed failure criterion is satisfied. Once the failure criterion is attained, the connection is broken, creating or growing a discrete delamination. This approach has been implemented in a 3D finite elementmore » code. This code uses explicit time integration, and can analyze shell-like structures subjected to large deformations and complex contact conditions. The shell elements can use existing composite material models that include in-plane laminate failure modes. This analysis capability was developed to perform crashworthiness studies of composite structures, and is useful whenever there is a need to estimate peak loads, energy absorption, or the final shape of a highly deformed composite structure. This paper describes the eight-noded hex constraint element used to model the initiation and growth of a delamination, and discusses associated implementation issues. Particular attention is focused on the delamination growth criterion, and it is verified that calculated results do not depend on element size. In addition, results for double cantilever beam and end notched flexure specimens are presented and compared to measured data to assess the ability of the present approach to model a growing delamination.« less

A Fragment-Cloud Approach for Modeling Atmospheric Breakup of Asteroids with Varied Internal Structures

NASA Astrophysics Data System (ADS)

Wheeler, Lorien; Mathias, Donovan; NASA Engineering Risk Assessment Team, NASA Asteroid Threat Assessment Project

2016-10-01

As an asteroid descends toward Earth, it deposits energy in the atmosphere through aerodynamic drag and ablation. Asteroid impact risk assessments rely on energy deposition estimates to predict blast overpressures and ground damage that may result from an airburst, such as the one that occurred over Chelyabinsk, Russia in 2013. The rates and altitudes at which energy is deposited along the entry trajectory depend upon how the bolide fragments, which in turn depends upon its internal structure and composition. In this work, an analytic asteroid fragmentation model has been developed to model the atmospheric breakup and resulting energy deposition of asteroids with a range of internal structures. The modeling approach combines successive fragmentation of larger independent pieces with aggregate debris clouds released with each fragmentation event. The model can vary the number and masses of fragments produced, the amount of mass released as debris clouds, and the size-strength scaling used to increase the robustness of smaller fragments. The initial asteroid body can be seeded with a distribution of independent fragment sizes amid a remaining debris mass to represent loose rubble pile conglomerations, or can be defined as a monolith with an outer regolith layer. This approach enables the model to represent a range of breakup behaviors and reproduce detailed energy deposition features such as multiple flares due to successive burst events, high-altitude regolith blow-off, or initial disruption of rubble piles followed by more energetic breakup of the constituent boulders. These capabilities provide a means to investigate sensitivities of ground damage to potential variations in asteroid structure.

Modeling the Relationships between Subdimensions of Environmental Literacy

ERIC Educational Resources Information Center

Genc, Murat; Akilli, Mustafa

2016-01-01

The aim of this study is to demonstrate the relationships between subdimensions of environmental literacy using Structural Equation Modeling (SEM). The study was conducted by the analysis of students' answers to questionnaires data using SEM. Initially, Kaiser-Meyer-Olkin and Bartlett's tests were done to test appropriateness of subdimensions to…

Individual Differences in a Positional Learning Task across the Adult Lifespan

ERIC Educational Resources Information Center

Rast, Philippe; Zimprich, Daniel

2010-01-01

This study aimed at modeling individual and average non-linear trajectories of positional learning using a structured latent growth curve approach. The model is based on an exponential function which encompasses three parameters: Initial performance, learning rate, and asymptotic performance. These learning parameters were compared in a positional…

Initial growth of vertically aligned carbon nanofibers

NASA Astrophysics Data System (ADS)

Cui, Hongtao; Yang, Xiaojing; Simpson, Michael L.; Lowndes, Douglas H.; Varela, Maria

2004-05-01

Samples of vertically aligned carbon nanofibers (VACNFs) were viewed transverse to the growth direction and studied using both scanning and transmission electron microscopy. The VACNFs are composed of graphite layers nearly parallel to the substrate at their bottom end, gradually formed graphite "cups" in the main body, and a catalyst particle on the tip. The formation of such structure is due to the corresponding transformation of the shape of the catalyst particle during initial VACNF growth. A model for their initial growth is proposed.

Using structure to explore the sequence alignment space of remote homologs.

PubMed

Kuziemko, Andrew; Honig, Barry; Petrey, Donald

2011-10-01

Protein structure modeling by homology requires an accurate sequence alignment between the query protein and its structural template. However, sequence alignment methods based on dynamic programming (DP) are typically unable to generate accurate alignments for remote sequence homologs, thus limiting the applicability of modeling methods. A central problem is that the alignment that is "optimal" in terms of the DP score does not necessarily correspond to the alignment that produces the most accurate structural model. That is, the correct alignment based on structural superposition will generally have a lower score than the optimal alignment obtained from sequence. Variations of the DP algorithm have been developed that generate alternative alignments that are "suboptimal" in terms of the DP score, but these still encounter difficulties in detecting the correct structural alignment. We present here a new alternative sequence alignment method that relies heavily on the structure of the template. By initially aligning the query sequence to individual fragments in secondary structure elements and combining high-scoring fragments that pass basic tests for "modelability", we can generate accurate alignments within a small ensemble. Our results suggest that the set of sequences that can currently be modeled by homology can be greatly extended.

Quality of maternity care and its determinants along the continuum in Kenya: A structural equation modeling analysis

PubMed Central

Mendez, Bomar Rojas

2017-01-01

Background Improving access to delivery services does not guarantee access to quality obstetric care and better survival, and therefore, concerns for quality of maternal and newborn care in low- and middle-income countries have been raised. Our study explored characteristics associated with the quality of initial assessment, intrapartum, and immediate postpartum and newborn care, and further assessed the relationships along the continuum of care. Methods The 2010 Service Provision Assessment data of Kenya for 627 routine deliveries of women aged 15–49 were used. Quality of care measures were assessed using recently validated quality of care measures during initial assessment, intrapartum, and postpartum periods. Data were analyzed with negative binomial regression and structural equation modeling technique. Results The negative binomial regression results identified a number of determinants of quality, such as the level of health facilities, managing authority, presence of delivery fee, central electricity supply and clinical guideline for maternal and neonatal care. Our structural equation modeling (SEM) further demonstrated that facility characteristics were important determinants of quality for initial assessment and postpartum care, while characteristics at the provider level became more important in shaping the quality of intrapartum care. Furthermore we also noted that quality of initial assessment had a positive association with quality of intrapartum care (β = 0.71, p < 0.001), which in turn was positively associated with the quality of newborn and immediate postpartum care (β = 1.29, p = 0.004). Conclusions A continued focus on quality of care along the continuum of maternity care is important not only to mothers but also their newborns. Policymakers should therefore ensure that required resources, as well as adequate supervision and emphasis on the quality of obstetric care, are available. PMID:28520771

Pore structures in an implantable sol gel titania ceramic device used in controlled drug release applications: A modeling study

NASA Astrophysics Data System (ADS)

Peterson, Aaron; Lopez, Tessy; Islas, Emma Ortiz; Gonzalez, Richard D.

2007-04-01

Several process variables, which may be helpful in optimizing the rate at which drugs are released from implantable, sol-gel titania devices have been identified in this study. The controlled rate of drug release is compared for two different anticonvulsant drugs, valproic acid and sodic phenytoin. Contrary to what one might expect, when the concentration is increased in the titania reservoir the rate of initial drug delivery decreases. This is a desirable result, because it may reduce the danger of a high initial discharge, which may harm the epileptic rat. The structure of the porous structure within the titania network has been studied using a generalized form of the BET equation which considers only n layers. In general, following an initial discharge, the rate at which the drug is released will increase with the increasing concentration. Pore mouth blocking can present a problem. However, this problem tends to disappear following the initial discharge. The extent of drug loading is a useful variable parameter, which can be adjusted in order to deliver the amount of drug required in a given application.

Initiation characteristics of wedge-induced oblique detonation waves in turbulence flows

NASA Astrophysics Data System (ADS)

Yu, Moyao; Miao, Shikun

2018-06-01

The initiation features of wedge-induced oblique detonation waves (ODWs) in supersonic turbulence flows are studied with numerical simulations based on the SST k-ω model. The results show that the ignition delays are smaller in turbulence flows which results in a decrease in the initiation lengths of ODWs, and the initiation length decreases with the increase of the turbulence intensity. The effects of turbulence on the initiation limits of ODWs are analyzed with the energetic limit and the kinetic limit. It is shown that the initiation limit is not affected by the energetic limit, but affected by the kinetic limit. Because the ignition delay decreases in a turbulence flow, the kinetic limit is more easily to be fulfilled. Therefore, the initiation limit decreases with the increase of the turbulence intensity, that is to say, ODWs in strongly turbulent flows are more easily to be initiated. Besides, the transition structures of ODWs are investigated and the results show that for the same inflow condition, transition structures of ODWs in strongly turbulent flows are smooth while it is abrupt in an inviscid or slightly turbulent flow, and the reasons are discussed.

Spatial Moran models, II: cancer initiation in spatially structured tissue

PubMed Central

Foo, J; Leder, K

2016-01-01

We study the accumulation and spread of advantageous mutations in a spatial stochastic model of cancer initiation on a lattice. The parameters of this general model can be tuned to study a variety of cancer types and genetic progression pathways. This investigation contributes to an understanding of how the selective advantage of cancer cells together with the rates of mutations driving cancer, impact the process and timing of carcinogenesis. These results can be used to give insights into tumor heterogeneity and the “cancer field effect,” the observation that a malignancy is often surrounded by cells that have undergone premalignant transformation. PMID:26126947

C9orf72 nucleotide repeat structures initiate molecular cascades of disease.

PubMed

Haeusler, Aaron R; Donnelly, Christopher J; Periz, Goran; Simko, Eric A J; Shaw, Patrick G; Kim, Min-Sik; Maragakis, Nicholas J; Troncoso, Juan C; Pandey, Akhilesh; Sattler, Rita; Rothstein, Jeffrey D; Wang, Jiou

2014-03-13

A hexanucleotide repeat expansion (HRE), (GGGGCC)n, in C9orf72 is the most common genetic cause of the neurodegenerative diseases amyotrophic lateral sclerosis (ALS) and frontotemporal dementia (FTD). Here we identify a molecular mechanism by which structural polymorphism of the HRE leads to ALS/FTD pathology and defects. The HRE forms DNA and RNA G-quadruplexes with distinct structures and promotes RNA•DNA hybrids (R-loops). The structural polymorphism causes a repeat-length-dependent accumulation of transcripts aborted in the HRE region. These transcribed repeats bind to ribonucleoproteins in a conformation-dependent manner. Specifically, nucleolin, an essential nucleolar protein, preferentially binds the HRE G-quadruplex, and patient cells show evidence of nucleolar stress. Our results demonstrate that distinct C9orf72 HRE structural polymorphism at both DNA and RNA levels initiates molecular cascades leading to ALS/FTD pathologies, and provide the basis for a mechanistic model for repeat-associated neurodegenerative diseases.

CHEMICAL STRUCTURE INDEXING OF TOXICITY DATA ON ...

EPA Pesticide Factsheets

Standardized chemical structure annotation of public toxicity databases and information resources is playing an increasingly important role in the 'flattening' and integration of diverse sets of biological activity data on the Internet. This review discusses public initiatives that are accelerating the pace of this transformation, with particular reference to toxicology-related chemical information. Chemical content annotators, structure locator services, large structure/data aggregator web sites, structure browsers, International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) codes, toxicity data models and public chemical/biological activity profiling initiatives are all playing a role in overcoming barriers to the integration of toxicity data, and are bringing researchers closer to the reality of a mineable chemical Semantic Web. An example of this integration of data is provided by the collaboration among researchers involved with the Distributed Structure-Searchable Toxicity (DSSTox) project, the Carcinogenic Potency Project, projects at the National Cancer Institute and the PubChem database. Standardizing chemical structure annotation of public toxicity databases

Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.

PubMed

Calhoun, Jennifer R; Liu, Weixia; Spiegel, Katrin; Dal Peraro, Matteo; Klein, Michael L; Valentine, Kathleen G; Wand, A Joshua; DeGrado, William F

2008-02-01

We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distortions in the metal-ligand geometries at the active site. Unrestrained molecular dynamics using a nonbonded force field for the metal shell, followed by quantum mechanical/molecular mechanical dynamics of DFsc, were used to relax local frustrations at the dimetal site that were apparent in the initial NMR structure and provide a more realistic description of the structure. The MD model is consistent with NMR restraints, and in good agreement with the structural and functional properties expected for DF proteins. This work demonstrates that NMR structures of metalloproteins can be further refined using classical and first-principles molecular dynamics methods in the presence of explicit solvent to provide otherwise unavailable insight into the geometry of the metal center.

Physical initialization using SSM/I rain rates

NASA Technical Reports Server (NTRS)

Krishnamurti, T. N.; Bedi, H. S.; Ingles, Kevin

1993-01-01

Following our recent study on physical initialization for tropical prediction using rain rates based on outgoing long-wave radiation, the present study demonstrates a major improvement from the use of microwave radiance-based rain rates. A rain rate algorithm is used on the data from a special sensor microwave instrument (SSM/I). The initialization, as before, uses a reverse surface similarity theory, a reverse cumulus parameterization algorithm, and a bisection method to minimize the difference between satellite-based and the model-based outgoing long-wave radiation. These are invoked within a preforecast Newtonian relaxation phase of the initialization. These tests are carried out with a high-resolution global spectral model. The impact of the initialization on forecast is tested for a complex triple typhoon scenario over the Western Pacific Ocean during September 1987. A major impact from the inclusion of the SSM/I is demonstrated. Also addressed are the spin-up issues related to the typhoon structure and the improved water budget from the physical initialization.

The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study

NASA Astrophysics Data System (ADS)

Zhang, Riguang; Liu, Zhixue; Ling, Lixia; Wang, Baojun

2015-10-01

The perfect and defective surfaces of anatase TiO2 including (1 0 1) and (0 0 1) surfaces have been chosen to probe into the effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and initial dissociation step. Here, the results are obtained by density functional theory (DFT) calculation together with the periodic slab model. Our results show that the surface structure of anatase TiO2 can obviously affect the behavior of ethanol adsorption and the catalytic activity of its initial dissociation step; firstly, on the perfect and defective surfaces of anatase (1 0 1), ethanol dominantly exists in the form of molecule adsorption; however, ethanol is the dissociative adsorption on the hydroxylated anatase (0 0 1), and the coexistences of molecular and dissociation adsorption modes on the perfect anatase (0 0 1). On the other hand, the initial dissociation step of ethanol with molecule adsorption prefers to begin with its O-H bond cleavage leading to CH3CH2O and H species rather than the cleavage of its α-C-H, β-C-H, C-C and C-O bonds, namely, the preferable O-H bond cleavage for the initial dissociation step of ethanol is independent of the surface structure of anatase TiO2; however, the corresponding catalytic activity of ethanol initial dissociation step with the O-H bond cleavage on different anatase TiO2 surfaces is in the following order: hydroxylated (0 0 1) > perfect (0 0 1) > defective (1 0 1) > perfect (1 0 1), suggesting that the catalytic activity for the initial dissociation step of ethanol is sensitive to the surface structure of anatase TiO2, and the hydroxylated (0 0 1) is the most favorable surface. Among these surfaces, the most favorable product for the initial dissociation step of ethanol is CH3CH2O species.

Modelling the initial phase of an epidemic using incidence and infection network data: 2009 H1N1 pandemic in Israel as a case study

PubMed Central

Katriel, G.; Yaari, R.; Huppert, A.; Roll, U.; Stone, L.

2011-01-01

This paper presents new computational and modelling tools for studying the dynamics of an epidemic in its initial stages that use both available incidence time series and data describing the population's infection network structure. The work is motivated by data collected at the beginning of the H1N1 pandemic outbreak in Israel in the summer of 2009. We formulated a new discrete-time stochastic epidemic SIR (susceptible-infected-recovered) model that explicitly takes into account the disease's specific generation-time distribution and the intrinsic demographic stochasticity inherent to the infection process. Moreover, in contrast with many other modelling approaches, the model allows direct analytical derivation of estimates for the effective reproductive number (Re) and of their credible intervals, by maximum likelihood and Bayesian methods. The basic model can be extended to include age–class structure, and a maximum likelihood methodology allows us to estimate the model's next-generation matrix by combining two types of data: (i) the incidence series of each age group, and (ii) infection network data that provide partial information of ‘who-infected-who’. Unlike other approaches for estimating the next-generation matrix, the method developed here does not require making a priori assumptions about the structure of the next-generation matrix. We show, using a simulation study, that even a relatively small amount of information about the infection network greatly improves the accuracy of estimation of the next-generation matrix. The method is applied in practice to estimate the next-generation matrix from the Israeli H1N1 pandemic data. The tools developed here should be of practical importance for future investigations of epidemics during their initial stages. However, they require the availability of data which represent a random sample of the real epidemic process. We discuss the conditions under which reporting rates may or may not influence our estimated quantities and the effects of bias. PMID:21247949

Effects of different loading patterns on the trabecular bone morphology of the proximal femur using adaptive bone remodeling.

PubMed

Banijamali, S Mohammad Ali; Oftadeh, Ramin; Nazarian, Ara; Goebel, Ruben; Vaziri, Ashkan; Nayeb-Hashemi, Hamid

2015-01-01

In this study, the changes in the bone density of human femur model as a result of different loadings were investigated. The model initially consisted of a solid shell representing cortical bone encompassing a cubical network of interconnected rods representing trabecular bone. A computationally efficient program was developed that iteratively changed the structure of trabecular bone by keeping the local stress in the structure within a defined stress range. The stress was controlled by either enhancing existing beam elements or removing beams from the initial trabecular frame structure. Analyses were performed for two cases of homogenous isotropic and transversely isotropic beams.Trabecular bone structure was obtained for three load cases: walking, stair climbing and stumbling without falling. The results indicate that trabecular bone tissue material properties do not have a significant effect on the converged structure of trabecular bone. In addition, as the magnitude of the loads increase, the internal structure becomes denser in critical zones. Loading associated with the stumbling results in the highest density;whereas walking, considered as a routine daily activity, results in the least internal density in different regions. Furthermore, bone volume fraction at the critical regions of the converged structure is in good agreement with previously measured data obtained from combinations of dual X-ray absorptiometry (DXA) and computed tomography (CT). The results indicate that the converged bone architecture consisting of rods and plates are consistent with the natural bone morphology of the femur. The proposed model shows a promising means to understand the effects of different individual loading patterns on the bone density.

Evolution of initial discontinuities in the Riemann problem for the Kaup-Boussinesq equation with positive dispersion

NASA Astrophysics Data System (ADS)

Congy, T.; Ivanov, S. K.; Kamchatnov, A. M.; Pavloff, N.

2017-08-01

We consider the space-time evolution of initial discontinuities of depth and flow velocity for an integrable version of the shallow water Boussinesq system introduced by Kaup. We focus on a specific version of this "Kaup-Boussinesq model" for which a flat water surface is modulationally stable, we speak below of "positive dispersion" model. This model also appears as an approximation to the equations governing the dynamics of polarisation waves in two-component Bose-Einstein condensates. We describe its periodic solutions and the corresponding Whitham modulation equations. The self-similar, one-phase wave structures are composed of different building blocks, which are studied in detail. This makes it possible to establish a classification of all the possible wave configurations evolving from initial discontinuities. The analytic results are confirmed by numerical simulations.

Evolution of initial discontinuities in the Riemann problem for the Kaup-Boussinesq equation with positive dispersion.

PubMed

Congy, T; Ivanov, S K; Kamchatnov, A M; Pavloff, N

2017-08-01

We consider the space-time evolution of initial discontinuities of depth and flow velocity for an integrable version of the shallow water Boussinesq system introduced by Kaup. We focus on a specific version of this "Kaup-Boussinesq model" for which a flat water surface is modulationally stable, we speak below of "positive dispersion" model. This model also appears as an approximation to the equations governing the dynamics of polarisation waves in two-component Bose-Einstein condensates. We describe its periodic solutions and the corresponding Whitham modulation equations. The self-similar, one-phase wave structures are composed of different building blocks, which are studied in detail. This makes it possible to establish a classification of all the possible wave configurations evolving from initial discontinuities. The analytic results are confirmed by numerical simulations.

A Self-Consistent Model of the Interacting Ring Current Ions and Electromagnetic ICWs. Initial Results: Waves and Precipitation Fluxes

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K. V.; Jordanova, V. K.; Krivorutsky, E. N.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

Initial results from the new developed model of the interacting ring current ions and ion cyclotron waves are presented. The model described by the system of two bound kinetic equations: one equation describes the ring current ion dynamics, and another one gives wave evolution. Such system gives a self-consistent description of the ring current ions and ion cyclotron waves in a quasilinear approach. Calculating ion-wave relationships, on a global scale under non steady-state conditions during May 2-5, 1998 storm, we presented the data at three time cuts around initial, main, and late recovery phases of May 4, 1998 storm phase. The structure and dynamics of the ring current proton precipitating flux regions and the wave active ones are discussed in detail.

[Road map for health and safety management systems in healthcare facilities, according to the OHSAS 18001:2007 standard].

PubMed

Pugliese, F; Albini, E; Serio, O; Apostoli, P

2011-01-01

The 81/2008 Act has defined a model of a health and safety management system that can contribute to prevent the occupational health and safety risks. We have developed the structure of a health and safety management system model and the necessary tools for its implementation in health care facilities. The realization of a model is structured in various phases: initial review, safety policy, planning, implementation, monitoring, management review and continuous improvement. Such a model, in continuous evolution, is based on the responsibilities of the different corporate characters and on an accurate analysis of risks and involved norms.

Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models.

PubMed

Keegan, Ronan M; Bibby, Jaclyn; Thomas, Jens; Xu, Dong; Zhang, Yang; Mayans, Olga; Winn, Martyn D; Rigden, Daniel J

2015-02-01

AMPLE clusters and truncates ab initio protein structure predictions, producing search models for molecular replacement. Here, an interesting degree of complementarity is shown between targets solved using the different ab initio modelling programs QUARK and ROSETTA. Search models derived from either program collectively solve almost all of the all-helical targets in the test set. Initial solutions produced by Phaser after only 5 min perform surprisingly well, improving the prospects for in situ structure solution by AMPLE during synchrotron visits. Taken together, the results show the potential for AMPLE to run more quickly and successfully solve more targets than previously suspected.

Topology Optimization of Lightweight Lattice Structural Composites Inspired by Cuttlefish Bone

NASA Astrophysics Data System (ADS)

Hu, Zhong; Gadipudi, Varun Kumar; Salem, David R.

2018-03-01

Lattice structural composites are of great interest to various industries where lightweight multifunctionality is important, especially aerospace. However, strong coupling among the composition, microstructure, porous topology, and fabrication of such materials impedes conventional trial-and-error experimental development. In this work, a discontinuous carbon fiber reinforced polymer matrix composite was adopted for structural design. A reliable and robust design approach for developing lightweight multifunctional lattice structural composites was proposed, inspired by biomimetics and based on topology optimization. Three-dimensional periodic lattice blocks were initially designed, inspired by the cuttlefish bone microstructure. The topologies of the three-dimensional periodic blocks were further optimized by computer modeling, and the mechanical properties of the topology optimized lightweight lattice structures were characterized by computer modeling. The lattice structures with optimal performance were identified.

The Talent Development Middle School Model: Context, Components, and Initial Impacts on Students' Performance and Attendance

ERIC Educational Resources Information Center

Herlihy, Corinne M.; Kemple, James J.

2004-01-01

The Talent Development Middle School model was created to make a difference in struggling urban middle schools. The model is part of a trend in school improvement strategies whereby whole-school reform projects aim to improve performance and attendance outcomes for students through the use of major changes in both the organizational structure and…

Strategies for Teaching Children with Autism to Imitate Response Chains Using Video Modeling

ERIC Educational Resources Information Center

Tereshko, Lisa; MacDonald, Rebecca; Ahearn, William H.

2010-01-01

Video modeling has been found to be an effective procedure for teaching a variety of skills to persons with autism, however, some individuals do not learn through video instruction. The purpose of the current investigation was to teach children with autism, who initially did not imitate a video model, to construct three toy structures through the…

Assessing Space Weather Applications and Understanding: IMF Bz at L1

NASA Astrophysics Data System (ADS)

Riley, P.; Savani, N.; Mays, M. L.; Austin, H. J.

2017-12-01

The CCMC - International (CCMC-I) is designed as a self-organizing informal forum for facilitating novel global initiatives on space weather research, development, forecasting and education. Here we capitalize on CCMC'AGUs experience in providing highly utilized web-based services, leadership and trusted relationships with space weather model developers. One of the CCMC-I initiatives is the International Forum for Space Weather Capabilities Assessment. As part of this initiative, within the solar and heliosphere domain, we focus our community discussion on forecasting the magnetic structure of interplanetary CMEs and the ambient solar wind. During the International CCMC-LWS Working Meeting in April 2017 the group instigated open communication to agree upon a standardized process by which all current and future models can be compared under an unbiased test. In this poster, we present our initial findings how we expect different models will move forward with validating and forecasting the magnetic vectors of the solar wind at L1. We also present a new IMF Bz Score-board which will be used to assist in the transitioning of research models into more operational settings.

ePlant and the 3D data display initiative: integrative systems biology on the world wide web.

PubMed

Fucile, Geoffrey; Di Biase, David; Nahal, Hardeep; La, Garon; Khodabandeh, Shokoufeh; Chen, Yani; Easley, Kante; Christendat, Dinesh; Kelley, Lawrence; Provart, Nicholas J

2011-01-10

Visualization tools for biological data are often limited in their ability to interactively integrate data at multiple scales. These computational tools are also typically limited by two-dimensional displays and programmatic implementations that require separate configurations for each of the user's computing devices and recompilation for functional expansion. Towards overcoming these limitations we have developed "ePlant" (http://bar.utoronto.ca/eplant) - a suite of open-source world wide web-based tools for the visualization of large-scale data sets from the model organism Arabidopsis thaliana. These tools display data spanning multiple biological scales on interactive three-dimensional models. Currently, ePlant consists of the following modules: a sequence conservation explorer that includes homology relationships and single nucleotide polymorphism data, a protein structure model explorer, a molecular interaction network explorer, a gene product subcellular localization explorer, and a gene expression pattern explorer. The ePlant's protein structure explorer module represents experimentally determined and theoretical structures covering >70% of the Arabidopsis proteome. The ePlant framework is accessed entirely through a web browser, and is therefore platform-independent. It can be applied to any model organism. To facilitate the development of three-dimensional displays of biological data on the world wide web we have established the "3D Data Display Initiative" (http://3ddi.org).

Atmospheric Energy Deposition Modeling and Inference for Varied Meteoroid Structures

NASA Technical Reports Server (NTRS)

Wheeler, Lorien; Mathias, Donovan; Stokan, Edward; Brown, Peter

2018-01-01

Asteroids populations are highly diverse, ranging from coherent monoliths to loosely-bound rubble piles with a broad range of material and compositional properties. These different structures and properties could significantly affect how an asteroid breaks up and deposits energy in the atmosphere, and how much ground damage may occur from resulting blast waves. We have previously developed a fragment-cloud model (FCM) for assessing the atmospheric breakup and energy deposition of asteroids striking Earth. The approach represents ranges of breakup characteristics by combining progressive fragmentation with releases of variable fractions of debris and larger discrete fragments. In this work, we have extended the FCM to also represent asteroids with varied initial structures, such as rubble piles or fractured bodies. We have used the extended FCM to model the Chelyabinsk, Benesov, Kosice, and Tagish Lake meteors, and have obtained excellent matches to energy deposition profiles derived from their light curves. These matches provide validation for the FCM approach, help guide further model refinements, and enable inferences about pre-entry structure and breakup behavior. Results highlight differences in the amount of small debris vs. discrete fragments in matching the various flare characteristics of each meteor. The Chelyabinsk flares were best represented using relatively high debris fractions, while Kosice and Benesov cases were more notably driven by their discrete fragmentation characteristics, perhaps indicating more cohesive initial structures. Tagish Lake exhibited a combination of these characteristics, with lower-debris fragmentation at high altitudes followed by sudden disintegration into small debris in the lower flares. Results from all cases also suggest that lower ablation coefficients and debris spread rates may be more appropriate for the way in which debris clouds are represented in FCM, offering an avenue for future model refinement.

Percolation analyses of observed and simulated galaxy clustering

NASA Astrophysics Data System (ADS)

Bhavsar, S. P.; Barrow, J. D.

1983-11-01

A percolation cluster analysis is performed on equivalent regions of the CFA redshift survey of galaxies and the 4000 body simulations of gravitational clustering made by Aarseth, Gott and Turner (1979). The observed and simulated percolation properties are compared and, unlike correlation and multiplicity function analyses, favour high density (Omega = 1) models with n = - 1 initial data. The present results show that the three-dimensional data are consistent with the degree of filamentary structure present in isothermal models of galaxy formation at the level of percolation analysis. It is also found that the percolation structure of the CFA data is a function of depth. Percolation structure does not appear to be a sensitive probe of intrinsic filamentary structure.

FLOW STRUCTURE AND TURBULENT DIFFUSION AROUND A THREE-DIMENSIONAL HILL. FLUID MODELING STUDY ON EFFECTS OF STRATIFICATION. PART I. FLOW STRUCTURE

EPA Science Inventory

This research program was initiated with the overall objective of gaining understanding of the flow and diffusion of pollutants in complex terrain under both neutral and stably stratified conditions. This report covers the first phase of the project; it describes the flow structu...

Model updating strategy for structures with localised nonlinearities using frequency response measurements

NASA Astrophysics Data System (ADS)

Wang, Xing; Hill, Thomas L.; Neild, Simon A.; Shaw, Alexander D.; Haddad Khodaparast, Hamed; Friswell, Michael I.

2018-02-01

This paper proposes a model updating strategy for localised nonlinear structures. It utilises an initial finite-element (FE) model of the structure and primary harmonic response data taken from low and high amplitude excitations. The underlying linear part of the FE model is first updated using low-amplitude test data with established techniques. Then, using this linear FE model, the nonlinear elements are localised, characterised, and quantified with primary harmonic response data measured under stepped-sine or swept-sine excitations. Finally, the resulting model is validated by comparing the analytical predictions with both the measured responses used in the updating and with additional test data. The proposed strategy is applied to a clamped beam with a nonlinear mechanism and good agreements between the analytical predictions and measured responses are achieved. Discussions on issues of damping estimation and dealing with data from amplitude-varying force input in the updating process are also provided.

Dynamics of coherent states in regular and chaotic regimes of the non-integrable Dicke model

NASA Astrophysics Data System (ADS)

Lerma-Hernández, S.; Chávez-Carlos, J.; Bastarrachea-Magnani, M. A.; López-del-Carpio, B.; Hirsch, J. G.

2018-04-01

The quantum dynamics of initial coherent states is studied in the Dicke model and correlated with the dynamics, regular or chaotic, of their classical limit. Analytical expressions for the survival probability, i.e. the probability of finding the system in its initial state at time t, are provided in the regular regions of the model. The results for regular regimes are compared with those of the chaotic ones. It is found that initial coherent states in regular regions have a much longer equilibration time than those located in chaotic regions. The properties of the distributions for the initial coherent states in the Hamiltonian eigenbasis are also studied. It is found that for regular states the components with no negligible contribution are organized in sequences of energy levels distributed according to Gaussian functions. In the case of chaotic coherent states, the energy components do not have a simple structure and the number of participating energy levels is larger than in the regular cases.

Velocity Structure Determination Through Seismic Waveform Modeling and Time Deviations

NASA Astrophysics Data System (ADS)

Savage, B.; Zhu, L.; Tan, Y.; Helmberger, D. V.

2001-12-01

Through the use of seismic waveforms recorded by TriNet, a dataset of earthquake focal mechanisms and deviations (time shifts) relative to a standard model facilitates the investigation of the crust and uppermost mantle of southern California. The CAP method of focal mechanism determination, in use by TriNet on a routine basis, provides time shifts for surface waves and Pnl arrivals independently relative to the reference model. These shifts serve as initial data for calibration of local and regional seismic paths. Time shifts from the CAP method are derived by splitting the Pnl section of the waveform, the first arriving Pn to just before the arrival of the S wave, from the much slower surface waves then cross-correlating the data with synthetic waveforms computed from a standard model. Surface waves interact with the entire crust, but the upper crust causes the greatest effect. Whereas, Pnl arrivals sample the deeper crust, upper mantle, and source region. This natural division separates the upper from lower crust for regional calibration and structural modeling and allows 3-D velocity maps to be created using the resulting time shifts. Further examination of Pnl and other arrivals which interact with the Moho illuminate the complex nature of this boundary. Initial attempts at using the first 10 seconds of the Pnl section to determine upper most mantle structure have proven insightful. Two large earthquakes north of southern California in Nevada and Mammoth Lakes, CA allow the creation of record sections from 200 to 600 km. As the paths swing from east to west across southern California, simple 1-D models turn into complex structure, dramatically changing the waveform character. Using finite difference models to explain the structure, we determine that a low velocity zone is present at the base of the crust and extends to 100 km in depth. Velocity variations of 5 percent of the mantle in combination with steeply sloping edges produces complex waveform variations. Characteristics of this complex propagation appear from the southern Sierra Nevada Mountains, in the west, to Death Valley in the east. The structure does not cross the Garlock fault to the south, but we are unsure of the structures northern extent.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Aircraft wing structural design optimization based on automated finite element modelling and ground structure approach

NASA Astrophysics Data System (ADS)

Yang, Weizhu; Yue, Zhufeng; Li, Lei; Wang, Peiyan

2016-01-01

An optimization procedure combining an automated finite element modelling (AFEM) technique with a ground structure approach (GSA) is proposed for structural layout and sizing design of aircraft wings. The AFEM technique, based on CATIA VBA scripting and PCL programming, is used to generate models automatically considering the arrangement of inner systems. GSA is used for local structural topology optimization. The design procedure is applied to a high-aspect-ratio wing. The arrangement of the integral fuel tank, landing gear and control surfaces is considered. For the landing gear region, a non-conventional initial structural layout is adopted. The positions of components, the number of ribs and local topology in the wing box and landing gear region are optimized to obtain a minimum structural weight. Constraints include tank volume, strength, buckling and aeroelastic parameters. The results show that the combined approach leads to a greater weight saving, i.e. 26.5%, compared with three additional optimizations based on individual design approaches.

Membrane-Induced Structural Rearrangement and Identification of a Novel Membrane Anchor in Talin F2F3

PubMed Central

Arcario, Mark J.; Tajkhorshid, Emad

2014-01-01

Experimental challenges associated with characterization of the membrane-bound form of talin have prevented us from understanding the molecular mechanism of its membrane-dependent integrin activation. Here, utilizing what we believe to be a novel membrane mimetic model, we present a reproducible model of membrane-bound talin observed across multiple independent simulations. We characterize both local and global membrane-induced structural transitions that successfully reconcile discrepancies between biochemical and structural studies and provide insight into how talin might modulate integrin function. Membrane binding of talin, captured in unbiased simulations, proceeds through three distinct steps: initial electrostatic recruitment of the F2 subdomain to anionic lipids via several basic residues; insertion of an initially buried, conserved hydrophobic anchor into the membrane; and association of the F3 subdomain with the membrane surface through a large, interdomain conformational change. These latter two steps, to our knowledge, have not been observed or described previously. Electrostatic analysis shows talin F2F3 to be highly polarized, with a highly positive underside, which we attribute to the initial electrostatic recruitment, and a negative top face, which can help orient the protein optimally with respect to the membrane, thereby reducing the number of unproductive membrane collision events. PMID:25418091

Structure coefficients for different initial metallicities for use in stellar analysis

NASA Astrophysics Data System (ADS)

Inlek, Gulay; Budding, Edwin; Demircan, Osman

2017-09-01

Internal structure coefficients for zero age Main Sequence (ZAMS) model stars with different initial metallicities are presented. A series of (Eggleton) stellar models with masses between 1-40 M_{⊙} and metallicities Z=0.0001, Z=0.001, Z=0.004, Z=0.01, Z=0.02, and Z=0.03 were used. We have also calculated the same coefficients for a recommended solar metallicity value Z=0.0134 (Asplund et al. in Annu. Rev. Astron. Astrophys. 47:481, 2009). For each model, values of the internal structure constants k2, k3, k4 and related coefficients have been derived by numerically integrating Radau's equation with the (FORTRAN) program RADAU. The (Eggleton) stellar models used come from the ` EZ-Web' compilation of the Dept. of Astronomy, University of Wisconsin, Madison. The calculations follow the procedure given by Inlek and Budding (Astrophys. Space Sci. 342:365, 2012). These new results were compared with others in the literature. We deduce that the current state of theoretical evaluation of structure coefficients is generally in sufficient agreement with data obtained from apsidal advance rates of selected well-observed eccentric eclipsing binary stars at the present time, given the probable errors of the latter. However, new results coming from more precise and extensive data sets in the wake of the Kepler Mission, or similar future surveys, may call for further theoretical specification or refinement. The derivation of structure coefficients from observations of apsidal motion in close eccentric binary systems requires specification of relevant parameters from light curve analysis. A self-consistent treatment then implies inclusion of the structure coefficients within the fitting function of such analysis.

On vibrational imperfection sensitivity of Augusti's model structure in the vicinity of a non-linear static state

NASA Technical Reports Server (NTRS)

Elishakoff, Isaac; Marcus, S.; Starnes, J. H., JR.

1998-01-01

In this paper we present a closed-form solution for vibrational imperfection sensitivity the effect of small imperfections on the vibrational frequencies of perturbed motion around the static equilibrium state of Augusti's model Structure (a rigid link, pinned at one end to a rigid foundation and supported at the other by a linear extensional spring that retains its horizontality, as the system deflects). We also treat a modified version of that model with attendant slightly different dynamics. It is demonstrated that the vibrational frequencies decreases as the initial imperfections increase.

From indole to pyrrole, furan, thiophene and pyridine: Search for novel small molecule inhibitors of bacterial transcription initiation complex formation.

PubMed

Thach, Oscar; Mielczarek, Marcin; Ma, Cong; Kutty, Samuel K; Yang, Xiao; Black, David StC; Griffith, Renate; Lewis, Peter J; Kumar, Naresh

2016-03-15

The search for small molecules capable of inhibiting transcription initiation in bacteria has resulted in the synthesis of N,N'-disubstituted hydrazines and imine-carbohydrazides comprised of indole, pyridine, pyrrole, furan and thiophene using the respective trichloroacetyl derivatives, carbohydrazides and aldehydes. Replacement of the indole moiety by smaller heterocycles linked by CONHNC linkers afforded a broad variety of compounds efficiently targeting the RNA polymerase-σ(70)/σ(A) interaction as determined by ELISA and exhibiting increased inhibition of the growth of Escherichia coli compared to Bacillus subtilis in culture. The structural features of the synthesized transcription initiation inhibitors needed for antibacterial activity were identified employing molecular modelling and structure-activity relationship (SAR) studies. Copyright © 2016 Elsevier Ltd. All rights reserved.

Construction of a 3D model of nattokinase, a novel fibrinolytic enzyme from Bacillus natto. A novel nucleophilic catalytic mechanism for nattokinase.

PubMed

Zheng, Zhong-liang; Zuo, Zhen-yu; Liu, Zhi-gang; Tsai, Keng-chang; Liu, Ai-fu; Zou, Guo-lin

2005-01-01

A three-dimensional structural model of nattokinase (NK) from Bacillus natto was constructed by homology modeling. High-resolution X-ray structures of Subtilisin BPN' (SB), Subtilisin Carlsberg (SC), Subtilisin E (SE) and Subtilisin Savinase (SS), four proteins with sequential, structural and functional homology were used as templates. Initial models of NK were built by MODELLER and analyzed by the PROCHECK programs. The best quality model was chosen for further refinement by constrained molecular dynamics simulations. The overall quality of the refined model was evaluated. The refined model NKC1 was analyzed by different protein analysis programs including PROCHECK for the evaluation of Ramachandran plot quality, PROSA for testing interaction energies and WHATIF for the calculation of packing quality. This structure was found to be satisfactory and also stable at room temperature as demonstrated by a 300ps long unconstrained molecular dynamics (MD) simulation. Further docking analysis promoted the coming of a new nucleophilic catalytic mechanism for NK, which is induced by attacking of hydroxyl rich in catalytic environment and locating of S221.

[Maternal depressive symptoms and anxiety and interference in the mother/child relationship based on a prenatal cohort: an approach with structural equations modeling].

PubMed

Morais, Adriana Oliveira Dias de Sousa; Simões, Vanda Maria Ferreira; Rodrigues, Lívia Dos Santos; Batista, Rosângela Fernandes Lucena; Lamy, Zeni Carvalho; Carvalho, Carolina Abreu de; Silva, Antônio Augusto Moura da; Ribeiro, Marizélia Rodrigues Costa

2017-07-13

This study aimed to investigate the association between maternal depressive symptoms and anxiety and interference in the mother/child relationship, using structural equations modeling. Data were used from a prospective cohort study initiated during the prenatal period with 1,140 mothers in São Luís, Maranhão State, Brazil. Data were collected during prenatal care and when the children reached two years of age. Interference in the mother/child relationship was measured with the Postpartum Bonding Questionnaire - PBQ (N = 1,140). In the initial theoretical model, socioeconomic status determined the maternal demographic, psychosocial, and social support factors, which determined the outcome, i.e., the mother/child relationship. Adjustments were performed by structural equations modeling, using Mplus 7.0. The final model showed good fit (RMSEA = 0.047; CFI = 0.984; TLI = 0.981). Depressive symptoms in pregnancy and the postpartum were associated with higher PBQ scores, indicating interference in the mother/child relationship. The greatest effect was from depressive symptoms in pregnancy. Other factors associated with higher PBQ scores were lower social support, unfavorable socioeconomic status, and living without a partner, by indirect association. Anxiety symptoms and maternal age were not associated with the mother/child relationship. The results suggest that identifying and treating depression in pregnancy and postpartum can improve mother/child bonding in childhood.

Supercoil Formation During DNA Melting

NASA Astrophysics Data System (ADS)

Sayar, Mehmet; Avsaroglu, Baris; Kabakcioglu, Alkan

2009-03-01

Supercoil formation plays a key role in determining the structure-function relationship in DNA. Biological and technological processes, such as protein synthesis, polymerase chain reaction, and microarrays relys on separation of the two strands in DNA, which is coupled to the unwinding of the supercoiled structure. This problem has been studied theoretically via Peyrard-Bishop and Poland-Scheraga type models, which include a simple representation of the DNA structural properties. In recent years, computational models, which provide a more realtistic representaion of DNA molecule, have been used to study the melting behavior of short DNA chains. Here, we will present a new coarse-grained model of DNA which is capable of simulating sufficiently long DNA chains for studying the supercoil formation during melting, without sacrificing the local structural properties. Our coarse-grained model successfully reproduces the local geometry of the DNA molecule, such as the 3'-5' directionality, major-minor groove structure, and the helical pitch. We will present our initial results on the dynamics of supercoiling during DNA melting.

Initiation structure of oblique detonation waves behind conical shocks

NASA Astrophysics Data System (ADS)

Yang, Pengfei; Ng, Hoi Dick; Teng, Honghui; Jiang, Zonglin

2017-08-01

The understanding of oblique detonation dynamics has both inherent basic research value for high-speed compressible reacting flow and propulsion application in hypersonic aerospace systems. In this study, the oblique detonation structures formed by semi-infinite cones are investigated numerically by solving the unsteady, two-dimensional axisymmetric Euler equations with a one-step irreversible Arrhenius reaction model. The present simulation results show that a novel wave structure, featured by two distinct points where there is close-coupling between the shock and combustion front, is depicted when either the cone angle or incident Mach number is reduced. This structure is analyzed by examining the variation of the reaction length scale and comparing the flow field with that of planar, wedge-induced oblique detonations. Further simulations are performed to study the effects of chemical length scale and activation energy, which are both found to influence the formation of this novel structure. The initiation mechanism behind the conical shock is discussed to investigate the interplay between the effect of the Taylor-Maccoll flow, front curvature, and energy releases from the chemical reaction in conical oblique detonations. The observed flow fields are interpreted by means of the energetic limit as in the critical regime for initiation of detonation.

Longitudinal connectome-based predictive modeling for REM sleep behavior disorder from structural brain connectivity

NASA Astrophysics Data System (ADS)

Giancardo, Luca; Ellmore, Timothy M.; Suescun, Jessika; Ocasio, Laura; Kamali, Arash; Riascos-Castaneda, Roy; Schiess, Mya C.

2018-02-01

Methods to identify neuroplasticity patterns in human brains are of the utmost importance in understanding and potentially treating neurodegenerative diseases. Parkinson disease (PD) research will greatly benefit and advance from the discovery of biomarkers to quantify brain changes in the early stages of the disease, a prodromal period when subjects show no obvious clinical symptoms. Diffusion tensor imaging (DTI) allows for an in-vivo estimation of the structural connectome inside the brain and may serve to quantify the degenerative process before the appearance of clinical symptoms. In this work, we introduce a novel strategy to compute longitudinal structural connectomes in the context of a whole-brain data-driven pipeline. In these initial tests, we show that our predictive models are able to distinguish controls from asymptomatic subjects at high risk of developing PD (REM sleep behavior disorder, RBD) with an area under the receiving operating characteristic curve of 0.90 (p<0.001) and a longitudinal dataset of 46 subjects part of the Parkinson's Progression Markers Initiative. By analyzing the brain connections most relevant for the predictive ability of the best performing model, we find connections that are biologically relevant to the disease.

A Study into the Impact of Physical Structures on the Runway Velocity Field at the Atlantic City International Airport

NASA Astrophysics Data System (ADS)

King, David, Jr.; Manson, Russell; Trout, Joseph; Decicco, Nicholas; Rios, Manny

2015-04-01

Wake vortices are generated by airplanes in flight. These vortices decay slowly and may persist for several minutes after their creation. These vortices and associated smaller scale turbulent structures present a hazard to incoming flights. It is for this reason that incoming flights are timed to arrive after these vortices have dissipated. Local weather conditions, mainly prevailing winds, can affect the transport and evolution of these vortices; therefore, there is a need to fully understand localized wind patterns at the airport-sized mircoscale. Here we have undertaken a computational investigation into the impacts of localized wind flows and physical structures on the velocity field at Atlantic City International Airport. The simulations are undertaken in OpenFOAM, an open source computational fluid dynamics software package, using an optimized geometric mesh of the airport. Initial conditions for the simulations are based on historical data with the option to run simulations based on projected weather conditions imported from the Weather Research & Forcasting (WRF) Model. Sub-grid scale turbulence is modeled using a Large Eddy Simulation (LES) approach. The initial results gathered from the WRF Model simulations and historical weather data analysis are presented elsewhere.

Estimation of effective connectivity via data-driven neural modeling

PubMed Central

Freestone, Dean R.; Karoly, Philippa J.; Nešić, Dragan; Aram, Parham; Cook, Mark J.; Grayden, David B.

2014-01-01

This research introduces a new method for functional brain imaging via a process of model inversion. By estimating parameters of a computational model, we are able to track effective connectivity and mean membrane potential dynamics that cannot be directly measured using electrophysiological measurements alone. The ability to track the hidden aspects of neurophysiology will have a profound impact on the way we understand and treat epilepsy. For example, under the assumption the model captures the key features of the cortical circuits of interest, the framework will provide insights into seizure initiation and termination on a patient-specific basis. It will enable investigation into the effect a particular drug has on specific neural populations and connectivity structures using minimally invasive measurements. The method is based on approximating brain networks using an interconnected neural population model. The neural population model is based on a neural mass model that describes the functional activity of the brain, capturing the mesoscopic biophysics and anatomical structure. The model is made subject-specific by estimating the strength of intra-cortical connections within a region and inter-cortical connections between regions using a novel Kalman filtering method. We demonstrate through simulation how the framework can be used to track the mechanisms involved in seizure initiation and termination. PMID:25506315

Thermo-mechanical models of obduction applied to the Oman ophiolite

NASA Astrophysics Data System (ADS)

Thibault, Duretz; Philippe, Agard; Philippe, Yamato; Céline, Ducassou; Taras, Gerya; Evguenii, Burov

2015-04-01

During obduction regional-scale fragments of oceanic lithosphere (ophiolites) are emplaced somewhat enigmatically on top of lighter continental lithosphere. We herein use two-dimensional thermo-mechanical models to investigate the feasibility and controlling parameters of obduction. The models are designed using available geological data from the Oman (Semail) ophiolite. Initial and boundary conditions are constrained by plate kinematic and geochronological data and modeling results are validated against petrological and structural observations. The reference model consists of three distinct stages: (1) initiation of oceanic subduction initiation away from Arabian margin, (2) emplacement of the Oman Ophiolite atop the Arabian margin, (2) dome-like exhumation of the subducted Arabian margin beneath the overlying ophiolite. A parametric study suggests that 350-400 km of shortening allows to best fit both the peak P-T conditions of the subducted margin (1.5-2.5 GPa / 450-600°C) and the dimensions of the ophiolite (~170 km width), in agreement with previous estimations. Our results further confirm that the locus of obduction initiation is close to the eastern edge of the Arabian margin (~100 km) and indicate that obduction is facilitated by a strong continental basement rheology.

SUSTAIN: A Network Model of Category Learning

ERIC Educational Resources Information Center

Love, Bradley C.; Medin, Douglas L.; Gureckis, Todd M.

2004-01-01

SUSTAIN (Supervised and Unsupervised STratified Adaptive Incremental Network) is a model of how humans learn categories from examples. SUSTAIN initially assumes a simple category structure. If simple solutions prove inadequate and SUSTAIN is confronted with a surprising event (e.g., it is told that a bat is a mammal instead of a bird), SUSTAIN…

Learning about Ecological Systems by Constructing Qualitative Models with DynaLearn

ERIC Educational Resources Information Center

Leiba, Moshe; Zuzovsky, Ruth; Mioduser, David; Benayahu, Yehuda; Nachmias, Rafi

2012-01-01

A qualitative model of a system is an abstraction that captures ordinal knowledge and predicts the set of qualitatively possible behaviours of the system, given a qualitative description of its structure and initial state. This paper examines an innovative approach to science education using an interactive learning environment that supports…

Consequences of parameterization and structure of applied demographic models: a comment on Pardini et al. (2009)

USDA-ARS?s Scientific Manuscript database

In a recently published study, Pardini et al. (2009, hereafter "PDCK" after the authors' initials) developed a demographic model of the invasive weed Alliaria petiolata (garlic mustard, Brassicaceae [M. Bieb] Cavara and Grande). This was then used to identify optimal stages in the plant's life histo...

A Conceptual/Cross-cultural Model for Teaching Anthropology in the Elementary School.

ERIC Educational Resources Information Center

Dynneson, Thomas L.

A conceptual/cross-cultural model, developed to help elementary teachers cope with the problems of initiating cultural, ethnic, or anthropology studies, is presented in five sections. (1) A brief description of the structure and methodology of anthropology defines in outline form the fields of cultural and social anthropology, physical…

Predicting University Performance in Psychology: The Role of Previous Performance and Discipline-Specific Knowledge

ERIC Educational Resources Information Center

Betts, Lucy R.; Elder, Tracey J.; Hartley, James; Blurton, Anthony

2008-01-01

Recent initiatives to enhance retention and widen participation ensure it is crucial to understand the factors that predict students' performance during their undergraduate degree. The present research used Structural Equation Modeling (SEM) to test three separate models that examined the extent to which British Psychology students' A-level entry…

Evolution of Rotor Wake in Swirling Flow

NASA Technical Reports Server (NTRS)

El-Haldidi, Basman; Atassi, Hafiz; Envia, Edmane; Podboy, Gary

2000-01-01

A theory is presented for modeling the evolution of rotor wakes as a function of axial distance in swirling mean flows. The theory, which extends an earlier work to include arbitrary radial distributions of mean swirl, indicates that swirl can significantly alter the wake structure of the rotor especially at large downstream distances (i.e., for moderate to large rotor-stator spacings). Using measured wakes of a representative scale model fan stage to define the mean swirl and initial wake perturbations, the theory is used to predict the subsequent evolution of the wakes. The results indicate the sensitivity of the wake evolution to the initial profile and the need to have complete and consistent initial definition of both velocity and pressure perturbations.

Time for anisotropy: The significance of mechanical anisotropy for the development of deformation structures

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

Ran, Hao; de Riese, Tamara; Llorens, Maria-Gema

The forty-year history of the Journal of Structural Geology has recorded an enormous increase in the description, interpretation and modelling of deformation structures. Amongst factors that control deformation and the resulting structures, mechanical anisotropy has proven difficult to tackle. Using a Fast Fourier Transform-based numerical solver for viscoplastic deformation of crystalline materials, we illustrate in this paper how mechanical anisotropy has a profound effect on developing structures, such as crenulation cleavages, porphyroclast geometry and the initiation of shear bands and shear zones.

Time for anisotropy: The significance of mechanical anisotropy for the development of deformation structures

DOE PAGES

Ran, Hao; de Riese, Tamara; Llorens, Maria-Gema; ...

2018-05-20

The forty-year history of the Journal of Structural Geology has recorded an enormous increase in the description, interpretation and modelling of deformation structures. Amongst factors that control deformation and the resulting structures, mechanical anisotropy has proven difficult to tackle. Using a Fast Fourier Transform-based numerical solver for viscoplastic deformation of crystalline materials, we illustrate in this paper how mechanical anisotropy has a profound effect on developing structures, such as crenulation cleavages, porphyroclast geometry and the initiation of shear bands and shear zones.

[Organizational and management companies models].

PubMed

Tomei, G; Tomei, F; Fiaschetti, M; De Sio, S; Tria, M; Schifano, M P; Monti, C; Tasciotti, Z; Panfili, T; Caciari, A; Sancini, A

2010-01-01

With the legislative decree 81/08 and s.m.i. it's explicitly defined a model of management and corporate organization that can contribute to prevent security risks in work environments. The realization of the model is not obligatory, but desirable because the result of its implementation is a decrease of company's risks and costs for safety. Our study group has developed the structure of an organizational and management model for corporate safety and the tools necessary for its realization. The realization of a model is structured in various phases: initial exam, safety policy, planification, implementation, monitoring, system retest and improvement. Such a model, in continuous evolution, is based on the responsibilities of the different corporate figures through an accurate analysis of the measured risks and the measures adopted.

Large-scale structure from cosmic-string loops in a baryon-dominated universe

NASA Technical Reports Server (NTRS)

Melott, Adrian L.; Scherrer, Robert J.

1988-01-01

The results are presented of a numerical simulation of the formation of large-scale structure in a universe with Omega(0) = 0.2 and h = 0.5 dominated by baryons in which cosmic strings provide the initial density perturbations. The numerical model yields a power spectrum. Nonlinear evolution confirms that the model can account for 700 km/s bulk flows and a strong cluster-cluster correlation, but does rather poorly on smaller scales. There is no visual 'filamentary' structure, and the two-point correlation has too steep a logarithmic slope. The value of G mu = 4 x 10 to the -6th is significantly lower than previous estimates for the value of G mu in baryon-dominated cosmic string models.

A Fragment-Cloud Model for Breakup of Asteroids with Varied Internal Structures

NASA Technical Reports Server (NTRS)

Wheeler, Lorien; Mathias, Donovan; Stokan, Ed; Brown, Peter

2016-01-01

As an asteroid descends toward Earth, it deposits energy in the atmosphere through aerodynamic drag and ablation. Asteroid impact risk assessments rely on energy deposition estimates to predict blast overpressures and ground damage that may result from an airburst, such as the one that occurred over Chelyabinsk, Russia in 2013. The rates and altitudes at which energy is deposited along the entry trajectory depend upon how the bolide fragments, which in turn depends upon its internal structure and composition. In this work, we have developed an analytic asteroid fragmentation model to assess the atmospheric energy deposition of asteroids with a range of structures and compositions. The modeling approach combines successive fragmentation of larger independent pieces with aggregate debris clouds released with each fragmentation event. The model can vary the number and masses of fragments produced, the amount of mass released as debris clouds, the size-strength scaling used to increase the robustness of smaller fragments, and other parameters. The initial asteroid body can be seeded with a distribution of independent fragment sizes amid a remaining debris mass to represent loose rubble pile conglomerations, can be given an outer regolith later, or can be defined as a coherent or fractured monolith. This approach enables the model to represent a range of breakup behaviors and reproduce detailed energy deposition features such as multiple flares due to successive burst events, high-altitude regolith blow-off, or initial disruption of rubble piles followed by more energetic breakup of the constituent boulders. These capabilities provide a means to investigate sensitivities of ground damage to potential variations in asteroid structure.

Structural basis of gating of CNG channels.

PubMed

Giorgetti, Alejandro; Nair, Anil V; Codega, Paolo; Torre, Vincent; Carloni, Paolo

2005-03-28

Cyclic nucleotide-gated (CNG) ion channels, underlying sensory transduction in vertebrate photoreceptors and olfactory sensory neurons, require cyclic nucleotides to open. Here, we present structural models of the tetrameric CNG channel pore from bovine rod in both open and closed states, as obtained by combining homology modeling-based techniques, experimentally derived spatial constraints and structural patterns present in the PDB database. Gating is initiated by an anticlockwise rotation of the N-terminal region of the C-linker, which is then, transmitted through the S6 transmembrane helices to the P-helix, and in turn from this to the pore lumen, which opens up from 2 to 5A thus allowing for ion permeation. The approach, here presented, is expected to provide a general methodology for model ion channels and their gating when structural templates are available and an extensive electrophysiological analysis has been performed.

Successful approaches to deploying a Metropolitan Intelligent Transportation System.

DOT National Transportation Integrated Search

1999-03-01

To identify and evaluate the institutional structures and working relationships associated with the deployment and integration of Intelligent Transportation Systems (ITS) products and services at the Model Deployment Initiatives (MDIs), the Volpe Cen...

The structural and electronic properties of amorphous HgCdTe from first-principles calculations

NASA Astrophysics Data System (ADS)

Zhao, Huxian; Chen, Xiaoshuang; Lu, Jianping; Shu, Haibo; Lu, Wei

2014-01-01

Amorphous mercury cadmium telluride (a-MCT) model structures, with x being 0.125 and 0.25, are obtained from first-principles calculations. We generate initial structures by computation alchemy method. It is found that most atoms in the network of amorphous structures tend to be fourfold and form tetrahedral structures, implying that the chemical ordered continuous random network with some coordination defects is the ideal structure for a-MCT. The electronic structure is also concerned. The gap is found to be 0.30 and 0.26 eV for a-Hg0.875Cd0.125Te and a-Hg0.75Cd0.25Te model structures, independent of the composition. By comparing with the properties of crystalline MCT with the same composition, we observe a blue-shift of energy band gap. The localization of tail states and its atomic origin are also discussed.

Biology Students’ Initial Mental Model about Microorganism

NASA Astrophysics Data System (ADS)

Hamdiyati, Y.; Sudargo, F.; Redjeki, S.; Fitriani, A.

2017-02-01

The purpose of this study was to identify biology students’ initial mental model about microorganism. This research used descriptive method with 32 sixth semester biology students at Biology Education Departement-Universitas Pendidikan Indonesia as its respondents. Data was taken at the beginning of the 6th semester before respondents endure microbiology course. Instrument used to assess mental model was drawing-writing test in which it contains concepts such as structure of bacteria, archaea, virus, and fungi. Students were asked to describe their imagination about the structure of microorganisms and subsequently asked to explain the structure of microorganisms in writing through open-ended questions. Students’ response was then compared to scientists or experts’ mental models as the targeted mental model. Student mental models were categorized into five levels (levels 1-5), namely “there is no drawing/writing,” “wrong or irrelevant drawing/writing of question,” “partially correct drawing/writing,” “the drawing/writing that has some deficiencies,” and “completely correct and complete drawing/writing.” Results showed that the level of mental models through drawing or writing about the four concepts were varied. The highest level of mental models through drawing (D5) was found in the concept of bacteria, while the highest level of mental models through writing (W3) was found in the concept of bacteria, virus, and fungi. Mental model levels most commonly found in each concept through drawing-writing tests (D/W) were bacteria (D2/W2), Archaea (D1/W1 and D2/W2), virus (D3/W3), and fungi (D2/W1). From these results it is advisable to improve lectures and assessment strategy to enhance or complement students’ mental models about microorganisms.

Trends in structural coverage of the protein universe and the impact of the Protein Structure Initiative

PubMed Central

Khafizov, Kamil; Madrid-Aliste, Carlos; Almo, Steven C.; Fiser, Andras

2014-01-01

The exponential growth of protein sequence data provides an ever-expanding body of unannotated and misannotated proteins. The National Institutes of Health-supported Protein Structure Initiative and related worldwide structural genomics efforts facilitate functional annotation of proteins through structural characterization. Recently there have been profound changes in the taxonomic composition of sequence databases, which are effectively redefining the scope and contribution of these large-scale structure-based efforts. The faster-growing bacterial genomic entries have overtaken the eukaryotic entries over the last 5 y, but also have become more redundant. Despite the enormous increase in the number of sequences, the overall structural coverage of proteins—including proteins for which reliable homology models can be generated—on the residue level has increased from 30% to 40% over the last 10 y. Structural genomics efforts contributed ∼50% of this new structural coverage, despite determining only ∼10% of all new structures. Based on current trends, it is expected that ∼55% structural coverage (the level required for significant functional insight) will be achieved within 15 y, whereas without structural genomics efforts, realizing this goal will take approximately twice as long. PMID:24567391

Trends in structural coverage of the protein universe and the impact of the Protein Structure Initiative.

PubMed

Khafizov, Kamil; Madrid-Aliste, Carlos; Almo, Steven C; Fiser, Andras

2014-03-11

The exponential growth of protein sequence data provides an ever-expanding body of unannotated and misannotated proteins. The National Institutes of Health-supported Protein Structure Initiative and related worldwide structural genomics efforts facilitate functional annotation of proteins through structural characterization. Recently there have been profound changes in the taxonomic composition of sequence databases, which are effectively redefining the scope and contribution of these large-scale structure-based efforts. The faster-growing bacterial genomic entries have overtaken the eukaryotic entries over the last 5 y, but also have become more redundant. Despite the enormous increase in the number of sequences, the overall structural coverage of proteins--including proteins for which reliable homology models can be generated--on the residue level has increased from 30% to 40% over the last 10 y. Structural genomics efforts contributed ∼50% of this new structural coverage, despite determining only ∼10% of all new structures. Based on current trends, it is expected that ∼55% structural coverage (the level required for significant functional insight) will be achieved within 15 y, whereas without structural genomics efforts, realizing this goal will take approximately twice as long.

Durability and life prediction modeling in polyimide composites

NASA Technical Reports Server (NTRS)

Binienda, Wieslaw K.

1995-01-01

Sudden appearance of cracks on a macroscopically smooth surface of brittle materials due to cooling or drying shrinkage is a phenomenon related to many engineering problems. Although conventional strength theories can be used to predict the necessary condition for crack appearance, they are unable to predict crack spacing and depth. On the other hand, fracture mechanics theory can only study the behavior of existing cracks. The theory of crack initiation can be summarized into three conditions, which is a combination of a strength criterion and laws of energy conservation, the average crack spacing and depth can thus be determined. The problem of crack initiation from the surface of an elastic half plane is solved and compares quite well with available experimental evidence. The theory of crack initiation is also applied to concrete pavements. The influence of cracking is modeled by the additional compliance according to Okamura's method. The theoretical prediction by this structural mechanics type of model correlates very well with the field observation. The model may serve as a theoretical foundation for future pavement joint design. The initiation of interactive cracks of quasi-brittle material is studied based on a theory of cohesive crack model. These cracks may grow simultaneously, or some of them may close during certain stages. The concept of crack unloading of cohesive crack model is proposed. The critical behavior (crack bifurcation, maximum loads) of the cohesive crack model are characterized by rate equations. The post-critical behavior of crack initiation is also studied.

An initiation-promotion model of tumour prevalence from high-charge and energy radiations

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Wilson, J. W.

1994-01-01

A repair/misrepair kinetic model for multiple radiation-induced lesions (mutation inactivation) is coupled to a two-mutation model of initiation-promotion in tissue to provide a parametric description of tumour prevalence in the mouse Harderian gland from high-energy and charge radiations. Track-structure effects are considered using an action-cross section model. Dose-response curves are described for gamma rays and relativistic ions, and good agreement with experiment is found. The effects of nuclear fragmentation are also considered for high-energy proton and alpha-particle exposures. The model described provides a parametric description of age-dependent cancer induction for a wide range of radiation fields. Radiosensitivity parameters found in the model for an initiation mutation (sigma 0 = 7.6 x 10(-10) cm2 and D0 = 148.0 Gy) are somewhat different than previously observed for neoplastic transformation of C3H10T1/2 cell cultures (sigma 0 = 0.7 x 10(-10) cm2 and D0 = 117.0 Gy). We consider the two hypotheses that radiation acts solely as an initiator or as both initiator and promoter and make model calculations for fractionation exposures from gamma rays and relativistic Fe ions. For fractionated Fe exposures, an inverse-dose-rate effect is provided by a promotion hypothesis with an increase of 30% or more, dependent on the dose level and fractionation schedule, using a mutation rate for promotion similar to that of single-gene mutations.

A bio-inspired memory model for structural health monitoring

NASA Astrophysics Data System (ADS)

Zheng, Wei; Zhu, Yong

2009-04-01

Long-term structural health monitoring (SHM) systems need intelligent management of the monitoring data. By analogy with the way the human brain processes memories, we present a bio-inspired memory model (BIMM) that does not require prior knowledge of the structure parameters. The model contains three time-domain areas: a sensory memory area, a short-term memory area and a long-term memory area. First, the initial parameters of the structural state are specified to establish safety criteria. Then the large amount of monitoring data that falls within the safety limits is filtered while the data outside the safety limits are captured instantly in the sensory memory area. Second, disturbance signals are distinguished from danger signals in the short-term memory area. Finally, the stable data of the structural balance state are preserved in the long-term memory area. A strategy for priority scheduling via fuzzy c-means for the proposed model is then introduced. An experiment on bridge tower deformation demonstrates that the proposed model can be applied for real-time acquisition, limited-space storage and intelligent mining of the monitoring data in a long-term SHM system.

Carcinogenicity and Mutagenicity Data: New Initiatives to ...

EPA Pesticide Factsheets

Currents models for prediction of chemical carcinogenicity and mutagenicity rely upon a relatively small number of publicly available data resources, where the data being modeled are highly summarized and aggregated representations of the actual experimental results. A number of new initiatives are underway to improve access to existing public carcinogenicity and mutagenicity data for use in modeling, as well as to encourage new approaches to the use of data in modeling. Rodent bioassay results from the NIEHS National Toxicology Program (NTP) and the Berkeley Carcinogenic Potency Database (CPDB) have provided the largest public data resources for building carcinogenicity prediction models to date. However, relatively few and limited representations of these data have actually informed existing models. Initiatives, such as EPA's DSSTox Database Network, offer elaborated and quality reviewed presentations of the CPDB and expanded data linkages and coverage of chemical space for carcinogenicity and mutagenicity. In particular the latest published DSSTox CPDBAS structure-data file includes a number of species-specific and summary activity fields, including a species-specific normalized score for carcinogenic potency (TD50) and various weighted summary activities. These data are being incorporated into PubChem to provide broad

Evaluation of a Digital Game-Based Learning Program for Enhancing Youth Mental Health: A Structural Equation Modeling of the Program Effectiveness.

PubMed

Huen, Jenny My; Lai, Eliza Sy; Shum, Angie Ky; So, Sam Wk; Chan, Melissa Ky; Wong, Paul Wc; Law, Y W; Yip, Paul Sf

2016-10-07

Digital game-based learning (DGBL) makes use of the entertaining power of digital games for educational purposes. Effectiveness assessment of DGBL programs has been underexplored and no attempt has been made to simultaneously model both important components of DGBL: learning attainment (ie, educational purposes of DGBL) and engagement of users (ie, entertaining power of DGBL) in evaluating program effectiveness. This study aimed to describe and evaluate an Internet-based DGBL program, Professor Gooley and the Flame of Mind, which promotes mental health to adolescents in a positive youth development approach. In particular, we investigated whether user engagement in the DGBL program could enhance their attainment on each of the learning constructs per DGBL module and subsequently enhance their mental health as measured by psychological well-being. Users were assessed on their attainment on each learning construct, psychological well-being, and engagement in each of the modules. One structural equation model was constructed for each DGBL module to model the effect of users' engagement and attainment on the learning construct on their psychological well-being. Of the 498 secondary school students that registered and participated from the first module of the DGBL program, 192 completed all 8 modules of the program. Results from structural equation modeling suggested that a higher extent of engagement in the program activities facilitated users' attainment on the learning constructs on most of the modules and in turn enhanced their psychological well-being after controlling for users' initial psychological well-being and initial attainment on the constructs. This study provided evidence that Internet intervention for mental health, implemented with the technologies and digital innovations of DGBL, could enhance youth mental health. Structural equation modeling is a promising approach in evaluating the effectiveness of DGBL programs.

Pore Pressure Distribution and Flank Instability in Hydrothermally Altered Stratovolcanoes

NASA Astrophysics Data System (ADS)

Ball, J. L.; Taron, J.; Hurwitz, S.; Reid, M. E.

2015-12-01

Field and geophysical investigations of stratovolcanoes with long-lived hydrothermal systems commonly reveal that initially permeable regions (such as brecciated layers of pyroclastic material) can become both altered and water-bearing. Hydrothermal alteration in these regions, including clay formation, can turn them into low-permeability barriers to fluid flow, which could increase pore fluid pressures resulting in flank slope instability. We examined elevated pore pressure conditions using numerical models of hydrothermal flow in stratovolcanoes, informed by geophysical data about internal structures and deposits. Idealized radially symmetric meshes were developed based on cross-sectional profiles and alteration/permeability structures of Cascade Range stratovolcanoes. We used the OpenGeoSys model to simulate variably saturated conditions in volcanoes heated only by regional heat fluxes, as well as 650°C intrusions at two km depth below the surface. Meteoric recharge was estimated from precipitation rates in the Cascade Range. Preliminary results indicate zones of elevated pore pressures form: 1) where slopes are underlain by continuous low-permeability altered layers, or 2) when the edifice has an altered core with saturated, less permeable limbs. The first scenario might control shallow collapses on the slopes above the altered layers. The second could promote deeper flank collapses that are initially limited to the summit and upper slopes, but could progress to the core of an edifice. In both scenarios, pore pressures can be further elevated by shallow intrusions, or evolve over longer time scales under forcing from regional heat flux. Geometries without confining low-permeability layers do not show these pressure effects. Our initial scenarios use radially symmetric models, but we are also simulating hydrothermal flow under real 3D geometries with asymmetric subsurface structures (Mount Adams). Simulation results will be used to inform 3D slope-stability models.

[Dimensional structure of the Brazilian version of the Scale of Satisfaction with Interpersonal Processes of General Medical Care].

PubMed

Nascimento, Maria Isabel do; Reichenheim, Michael Eduardo; Monteiro, Gina Torres Rego

2011-12-01

The objective of this study was to reassess the dimensional structure of a Brazilian version of the Scale of Satisfaction with Interpersonal Processes of General Medical Care, proposed originally as a one-dimensional instrument. Strict confirmatory factor analysis (CFA) and exploratory factor analysis modeled within a CFA framework (E/CFA) were used to identify the best model. An initial CFA rejected the one-dimensional structure, while an E/CFA suggested a two-dimensional structure. The latter structure was followed by a new CFA, which showed that the model without cross-loading was the most parsimonious, with adequate fit indices (CFI = 0.982 and TLI = 0.988), except for RMSEA (0.062). Although the model achieved convergent validity, discriminant validity was questionable, with the square-root of the mean variance extracted from dimension 1 estimates falling below the respective factor correlation. According to these results, there is not sufficient evidence to recommend the immediate use of the instrument, and further studies are needed for a more in-depth analysis of the postulated structures.

Molecular Modeling of Lipid Structure and Function.

DTIC Science & Technology

1987-03-01

studied anhydrobiotic protectants are the disaccharides (particularly trehalose ) which are thought to protect the bilayer by substituting for the...interaction of trehalose with the bilayer. The models for the two sugars are very similar, each utilizing three hydrogen bonds to link adjacent type A...choline residue from a type A DMPC. Sucrose readily conforms to the model as initially developed for trehalose , consistent with the observation of

Multiscale Analysis of Nanocomposites and Their Use in Structural Level Applications

NASA Astrophysics Data System (ADS)

Hasan, Zeaid

This research focuses on the benefits of using nanocomposites in aerospace structural components to prevent or delay the onset of unique composite failure modes, such as delamination. Analytical, numerical, and experimental analyses were conducted to provide a comprehensive understanding of how carbon nanotubes (CNTs) can provide additional structural integrity when they are used in specific hot spots within a structure. A multiscale approach was implemented to determine the mechanical and thermal properties of the nanocomposites, which were used in detailed finite element models (FEMs) to analyze interlaminar failures in T and Hat section stringers. The delamination that first occurs between the tow filler and the bondline between the stringer and skin was of particular interest. Both locations are considered to be hot spots in such structural components, and failures tend to initiate from these areas. In this research, nanocomposite use was investigated as an alternative to traditional methods of suppressing delamination. The stringer was analyzed under different loading conditions and assuming different structural defects. Initial damage, defined as the first drop in the load displacement curve was considered to be a useful variable to compare the different behaviors in this study and was detected via the virtual crack closure technique (VCCT) implemented in the FE analysis. Experiments were conducted to test T section skin/stringer specimens under pull-off loading, replicating those used in composite panels as stiffeners. Two types of designs were considered: one using pure epoxy to fill the tow region and another that used nanocomposite with 5 wt. % CNTs. The response variable in the tests was the initial damage. Detailed analyses were conducted using FEMs to correlate with the experimental data. The correlation between both the experiment and model was satisfactory. Finally, the effects of thermal cure and temperature variation on nanocomposite structure behavior were studied, and both variables were determined to influence the nanocomposite structure performance.

1D minimum p-velocity model of the Kamchatka subducting zone

NASA Astrophysics Data System (ADS)

Nizkous, I.; Sanina, I.; Gontovaya, L.

2003-04-01

Kamchatka peninsula is a very active seismic zone. The old Pacific plate subducts below the North American Plate and this causes high seismic and volcanic activity in this region. The extensive Kamchatka Regional Seismic Network (KRSN) has operated since 1962 and registers around 600 earthquakes per year. This provides a large number of high quality seismic data. In this work we are investigate P-velocity structure of the Kamchatka peninsula and subducting zone in Western Pacific. This region is well studied, but we would like to try a little bit different approach. We would like to present 1D minimum P-velocity model of the Kamchatka region created using VELEST program [3]. Data set based on 84 well-located earthquakes (IP, EP, IS and ES phases) recorded by KRSN in 1998 and in 1999. As the initial model Kuzin's model have been taken [1]. But in our calculations we split model into 17 layers instead of initial 5. Maximal investigated depth is 120 km. Using VELEST simultaneous mode we solve coupled hypocenter-velocity model problem for local earthquakes. In this case it is very important to utilize well locatable events for the sake of minimizing a priori added uncertainties. And this is major point of the approach. We apply this idea and the result is looks like the result obtained by A. Gorbatov et. al. [2] Using this 1D minimum model we redefine earthquakes hypocenter parameters and recalculate p-wave travel time residuals. This work is the first step in 3D modeling of the Kamchatka subducting zone. References: 1. I.P Kuzin. 'Focal zone and upper mantle structure of the East Kamchatka region', Moscow, Nauka, 1974. 2. A. Gorbatov, J. Domingues, G.Suarez, V.kostoglodov, D.Zhao, and E. Gordeev, 'Tomographic imaging of the P-wave velocity structure beneath the Kamchatka peninsula', Geophys. J. Int, 1999, 137, 269-279. 3. Kissling, E., W.L. Ellsworth, D. Eberhart-Phillips, and U. Kradolfer: Initial reference models in local earthquake tomography, J. Geophys. Res., 99, 19635-19646, 1994.

Advanced very high resolution radiometer

NASA Technical Reports Server (NTRS)

1978-01-01

The program covered the design, construction, and test of a Breadboard Model, Engineering Model, Protoflight Model, Mechanical/Structural Model, and a Life Test Model. Special bench test and calibration equipment was also developed for use on the program. Initially, the instrument was to operate from a 906 n.mi. orbit and be thermally isolated from the spacecraft. The Breadboard Model and the Mechanical/Structural Model were designed and built to these requirements. The spacecraft altitude was changed to 450 n.mi., IFOVs and spectral characteristics were modified, and spacecraft interfaces were changed. The final spacecraft design provided a temperature-controlled Instrument Mounting Platform (IMP) to carry the AVHRR and other instruments. The design of the AVHRR was modified to these new requirements and the modifications were incorporated in the Engineering Model. The Protoflight Model and the Flight Models conform to this design.

Review and study of physics driven pitting corrosion modeling in 2024-T3 aluminum alloys

NASA Astrophysics Data System (ADS)

Yu, Lingyu; Jata, Kumar V.

2015-04-01

Material degradation due to corrosion and corrosion fatigue has been recognized to significantly affect the airworthiness of civilian and military aircraft, especially for the current fleet of airplanes that have served beyond their initial design life. The ability to predict the corrosion damage development in aircraft components and structures, therefore, is of great importance in managing timely maintenance for the aging aircraft vehicles and in assisting the design of new ones. The assessment of aircraft corrosion and its influence on fatigue life relies on appropriate quantitative models that can evaluate the initiation of the corrosion as well as the accumulation during the period of operation. Beyond the aircraft regime, corrosion has also affected the maintenance, safety and reliability of other systems such as nuclear power systems, steam and gas turbines, marine structures and so on. In the work presented in this paper, we reviewed and studied several physics based pitting corrosion models that have been reported in the literature. The classic work of particle induced pitting corrosion by Wei and Harlow is reviewed in detail. Two types of modeling, a power law based simplified model and a microstructure based model, are compared for 2024-T3 alloy. Data from literatures are used as model inputs. The paper ends with conclusions and recommendations for future work.

Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications.

PubMed

Galek, Peter T A; Chisholm, James A; Pidcock, Elna; Wood, Peter A

2014-02-01

Statistical models to predict the number of hydrogen bonds that might be formed by any donor or acceptor atom in a crystal structure have been derived using organic structures in the Cambridge Structural Database. This hydrogen-bond coordination behaviour has been uniquely defined for more than 70 unique atom types, and has led to the development of a methodology to construct hypothetical hydrogen-bond arrangements. Comparing the constructed hydrogen-bond arrangements with known crystal structures shows promise in the assessment of structural stability, and some initial examples of industrially relevant polymorphs, co-crystals and hydrates are described.

Optimization of the structural and control system for LSS with reduced-order model

NASA Technical Reports Server (NTRS)

Khot, N. S.

1989-01-01

The objective is the simultaneous design of the structural and control system for space structures. The minimum weight of the structure is the objective function, and the constraints are placed on the closed loop distribution of the frequencies and the damping parameters. The controls approach used is linear quadratic regulator with constant feedback. A reduced-order control system is used. The effect of uncontrolled modes is taken into consideration by the model error sensitivity suppression (MESS) technique which modified the weighting parameters for the control forces. For illustration, an ACOSS-FOUR structure is designed for a different number of controlled modes with specified values for the closed loop damping parameters and frequencies. The dynamic response of the optimum designs for an initial disturbance is compared.

Electromagnetic properties of ice coated surfaces

NASA Technical Reports Server (NTRS)

Dominek, A.; Walton, E.; Wang, N.; Beard, L.

1989-01-01

The electromagnetic scattering from ice coated structures is examined. The influence of ice is shown from a measurement standpoint and related to a simple analytical model. A hardware system for the realistic measurement of ice coated structures is also being developed to use in an existing NASA Lewis icing tunnel. Presently, initial measurements have been performed with a simulated tunnel to aid in the development.

Prediction of the containment of HIV infection by antiretroviral therapy - a variable structure control approach.

PubMed

Anelone, Anet J N; Spurgeon, Sarah K

2017-02-01

It is demonstrated that the reachability paradigm from variable structure control theory is a suitable framework to monitor and predict the progression of the human immunodeficiency virus (HIV) infection following initiation of antiretroviral therapy (ART). A manifold is selected which characterises the infection-free steady-state. A model of HIV infection together with an associated reachability analysis is used to formulate a dynamical condition for the containment of HIV infection on the manifold. This condition is tested using data from two different HIV clinical trials which contain measurements of the CD4+ T cell count and HIV load in the peripheral blood collected from HIV infected individuals for the six month period following initiation of ART. The biological rates of the model are estimated using the multi-point identification method and data points collected in the initial period of the trial. Using the parameter estimates and the numerical solutions of the model, the predictions of the reachability analysis are shown to be consistent with the clinical diagnosis at the conclusion of the trial. The methodology captures the dynamical characteristics of eventual successful, failed and marginal outcomes. The findings evidence that the reachability analysis is an appropriate tool to monitor and develop personalised antiretroviral treatment.

Computerized Adaptive Assessment of Personality Disorder: Introducing the CAT-PD Project

PubMed Central

Simms, Leonard J.; Goldberg, Lewis R.; Roberts, John E.; Watson, David; Welte, John; Rotterman, Jane H.

2011-01-01

Assessment of personality disorders (PD) has been hindered by reliance on the problematic categorical model embodied in the most recent Diagnostic and Statistical Model of Mental Disorders (DSM), lack of consensus among alternative dimensional models, and inefficient measurement methods. This article describes the rationale for and early results from an NIMH-funded, multi-year study designed to develop an integrative and comprehensive model and efficient measure of PD trait dimensions. To accomplish these goals, we are in the midst of a five-phase project to develop and validate the model and measure. The results of Phase 1 of the project—which was focused on developing the PD traits to be assessed and the initial item pool—resulted in a candidate list of 59 PD traits and an initial item pool of 2,589 items. Data collection and structural analyses in community and patient samples will inform the ultimate structure of the measure, and computerized adaptive testing (CAT) will permit efficient measurement of the resultant traits. The resultant Computerized Adaptive Test of Personality Disorder (CAT-PD) will be well positioned as a measure of the proposed DSM-5 PD traits. Implications for both applied and basic personality research are discussed. PMID:22804677

Corona accretion in active galactic nuclei and the observational test

NASA Astrophysics Data System (ADS)

Qiao, E.; Liu, B.; Taam, R.; Yuan, W.

2017-10-01

In this talk, we propose a new accretion model, in which the matter is accreted initially in the form of a vertically extended, hot gas (corona) to the central supermassive black hole by capturing the interstellar medium or the stellar wind in active galactic nuclei (AGNs). In this scenario, when the initial mass accretion rate is greater than about 0.01 \\dot M_{Edd}, at a critical radius r_{d}, part of the hot gas begins to condense on to the equatorial disc plane of the black hole, forming an inner cold accretion disc. Then, the matter is accreted in the form of a disc-corona structure extending down to the ISCO of the black hole. We calculate the theoretical structure and the corresponding emergent spectra of the model. It is shown that the model can naturally explain the origin of the X-ray emission in AGNs. Meanwhile the model predicts a new geometry of the accretion flow, which can very well explain some observations, such as the correlation between the hard X-ray slope Γ and the reflection scaling factor R found in AGNs. Finally, we discuss the potential applications of the model to high mass X-ray binaries.

Structural analysis of sheath folds in the Sylacauga Marble Group, Talladega slate belt, southern Appalachians

USGS Publications Warehouse

Mies, J.W.

1993-01-01

Remnant blocks of marble from the Moretti-Harrah dimension-stone quarry provide excellent exposure of meter-scale sheath folds. Tubular structures with elliptical cross-sections (4 ???Ryz ??? 5) are the most common expression of the folds. The tubes are elongate subparallel to stretching lineation and are defined by centimeter-scale layers of schist. Eccentrically nested elliptical patterns and opposing asymmetry of folds ('S' and 'Z') are consistent with the sheath-fold interpretation. Sheath folds are locally numerous in the Moretti-Harrah quarry but are not widely distributed in the Sylacauga Marble Group; reconnaissance in neighboring quarries provided no additional observations. The presence of sheath folds in part of the Talladega slate belt indicates a local history of plastic, non-coaxial deformation. Such a history of deformation is substantiated by petrographic study of an extracted hinge from the Moretti-Harrah quarry. The sheath folds are modeled as due to passive amplification of initial structures during simple shear, using both analytic geometry and graphic simulation. As indicated by these models, relatively large shear strains (y ??? 9) and longitudinal initial structures are required. The shear strain presumably relates to NW-directed displacement of overlying crystalline rocks during late Paleozoic orogeny. ?? 1993.

Tectonic evolution and extension at the Møre Margin - Offshore mid-Norway

NASA Astrophysics Data System (ADS)

Theissen-Krah, S.; Zastrozhnov, D.; Abdelmalak, M. M.; Schmid, D. W.; Faleide, J. I.; Gernigon, L.

2017-11-01

Lithospheric stretching is the key process in forming extensional sedimentary basins at passive rifted margins. This study explores the stretching factors, resulting extension, and structural evolution of the Møre segment on the Mid-Norwegian continental margin. Based on the interpretation of new and reprocessed high-quality seismic, we present updated structural maps of the Møre margin that show very thick post-rift sediments in the central Møre Basin and extensive sill intrusion into the Cretaceous sediments. A major shift in subsidence and deposition occurred during mid-Cretaceous. One transect across the Møre continental margin from the Slørebotn Subbasin to the continent-ocean boundary is reconstructed using the basin modelling software TecMod. We test different initial crustal configurations and rifting events and compare our structural reconstruction results to stretching factors derived both from crustal thinning and the classical backstripping/decompaction approach. Seismic interpretation in combination with structural reconstruction modelling does not support the lower crustal bodies as exhumed and serpentinised mantle. Our extension estimate along this transect is 188 ± 28 km for initial crustal thickness varying between 30 and 40 km.

Bayesian inference of metal oxide ultrathin film structure based on crystal truncation rod measurements

PubMed Central

Anada, Masato; Nakanishi-Ohno, Yoshinori; Okada, Masato; Kimura, Tsuyoshi; Wakabayashi, Yusuke

2017-01-01

Monte Carlo (MC)-based refinement software to analyze the atomic arrangements of perovskite oxide ultrathin films from the crystal truncation rod intensity is developed on the basis of Bayesian inference. The advantages of the MC approach are (i) it is applicable to multi-domain structures, (ii) it provides the posterior probability of structures through Bayes’ theorem, which allows one to evaluate the uncertainty of estimated structural parameters, and (iii) one can involve any information provided by other experiments and theories. The simulated annealing procedure efficiently searches for the optimum model owing to its stochastic updates, regardless of the initial values, without being trapped by local optima. The performance of the software is examined with a five-unit-cell-thick LaAlO3 film fabricated on top of SrTiO3. The software successfully found the global optima from an initial model prepared by a small grid search calculation. The standard deviations of the atomic positions derived from a dataset taken at a second-generation synchrotron are ±0.02 Å for metal sites and ±0.03 Å for oxygen sites. PMID:29217989

Simulation of nanopowder compaction in terms of granular dynamics

NASA Astrophysics Data System (ADS)

Boltachev, G. Sh.; Volkov, N. B.

2011-07-01

The uniaxial compaction of nanopowders is simulated using the granular dynamics in the 2D geometry. The initial arrangement of particles is represented by (i) a layer of particles executing Brownian motion (isotropic structures) and (ii) particles falling in the gravity field (anisotropic structures). The influence of size effects and the size of a model cell on the properties of the structures are studied. The compaction of the model cell is simulated with regard to Hertz elastic forces between particles, Cattaneo-Mindlin-Deresiewicz shear friction forces, and van der Waals-Hamaker dispersion forces of attraction. Computation is performed for monodisperse powders with particle sizes ranging from 10 to 400 nm and for "cohesionless" powder, in which attractive forces are absent. It is shown that taking into account dispersion forces makes it possible to simulate the size effect in the nanopowder compaction: the compressibility of the nanopowder drops as the particles get finer. The mean coordination number and the axial and lateral pressures in the powder systems are found, and the effect of the density and isotropy of the initial structure on the compressibility is analyzed. The applicability of well-known Rumpf's formula for the size effect is discussed.

Super-massive binary black holes in galaxies. Dynamical models and observed structures in Arp 5, 87, 214, 240, and NGC 4027, 6946

NASA Astrophysics Data System (ADS)

Anosova, Joanna P.

2017-06-01

On 14 Sept, 2015 The LIGO reported the first direct detection of gravitational waves and the first direct observation of a binary black hole. These observations demonstrate the existence of binary black holes in stellar systems predicted by Einstein in his general theory of relativity a century earlier.A lot of violent and complicated phenomena take place on different scales in the Universe. Many of them may be caused by multiple centers of gravitational attraction: planetary rings, accretion discs of various scales, peculiar structures of single galaxies and interacting galaxies. In this work, we show that various features of celestial objects can be understood by assuming the existence of two dominant centers of gravity in stellar systems.We study numerically the dynamical evolution of models with the central super-massive binary black holes and extended shells with numerous low-mass particles inside and around the orbits of binaries. These particles could be star clusters or gas and dust complexes. We consider several tens of thousands of initial conditions for the general three-body problem and compile them. We studied the dynamical evolution of all spherical shells together and separately. Our method permits us to study the individual trajectories of particles, their close double and triple approaches, and inspect the time-depending structures in the models. Multiple runs of the models allow us to classify the numerous strong triple interactions of the binary components with low-mass particles; frequently, the "gravitational slingshot" effect occurs in the center of systems. Such strong interactions of bodies are results in various structures with "dumb-bell" bars, close and open spirals, different types of flows, jets etc. These structures are often very similar the observed structures of galaxies.We found some combinations of the initial conditions and model parameters that produce at some time similar structures as that found in the galaxies Arp 5, 87, 214, 240, and NGC 4027, 6946. Our Figures show results of such comparison and the past and future evolution of our models.

Stiffness degradation-based damage model for RC members and structures using fiber-beam elements

NASA Astrophysics Data System (ADS)

Guo, Zongming; Zhang, Yaoting; Lu, Jiezhi; Fan, Jian

2016-12-01

To meet the demand for an accurate and highly efficient damage model with a distinct physical meaning for performance-based earthquake engineering applications, a stiffness degradation-based damage model for reinforced concrete (RC) members and structures was developed using fiber beam-column elements. In this model, damage indices for concrete and steel fibers were defined by the degradation of the initial reloading modulus and the low-cycle fatigue law. Then, section, member, story and structure damage was evaluated by the degradation of the sectional bending stiffness, rod-end bending stiffness, story lateral stiffness and structure lateral stiffness, respectively. The damage model was realized in Matlab by reading in the outputs of OpenSees. The application of the damage model to RC columns and a RC frame indicates that the damage model is capable of accurately predicting the magnitude, position, and evolutionary process of damage, and estimating story damage more precisely than inter-story drift. Additionally, the damage model establishes a close connection between damage indices at various levels without introducing weighting coefficients or force-displacement relationships. The development of the model has perfected the damage assessment function of OpenSees, laying a solid foundation for damage estimation at various levels of a large-scale structure subjected to seismic loading.

Linking Structural Equation Modelling with Bayesian Network and Coastal Phytoplankton Dynamics in Bohai Bay

NASA Astrophysics Data System (ADS)

Chu, Jiangtao; Yang, Yue

2018-06-01

Bayesian networks (BN) have many advantages over other methods in ecological modelling and have become an increasingly popular modelling tool. However, BN are flawed in regard to building models based on inadequate existing knowledge. To overcome this limitation, we propose a new method that links BN with structural equation modelling (SEM). In this method, SEM is used to improve the model structure for BN. This method was used to simulate coastal phytoplankton dynamics in Bohai Bay. We demonstrate that this hybrid approach minimizes the need for expert elicitation, generates more reasonable structures for BN models and increases the BN model's accuracy and reliability. These results suggest that the inclusion of SEM for testing and verifying the theoretical structure during the initial construction stage improves the effectiveness of BN models, especially for complex eco-environment systems. The results also demonstrate that in Bohai Bay, while phytoplankton biomass has the greatest influence on phytoplankton dynamics, the impact of nutrients on phytoplankton dynamics is larger than the influence of the physical environment in summer. Furthermore, despite the Redfield ratio indicating that phosphorus should be the primary nutrient limiting factor, our results indicate that silicate plays the most important role in regulating phytoplankton dynamics in Bohai Bay.

LOOP IIId of the HCV IRES is essential for the structural rearrangement of the 40S-HCV IRES complex

PubMed Central

Angulo, Jenniffer; Ulryck, Nathalie; Deforges, Jules; Chamond, Nathalie; Lopez-Lastra, Marcelo; Masquida, Benoît; Sargueil, Bruno

2016-01-01

As obligatory intracellular parasites, viruses rely on cellular machines to complete their life cycle, and most importantly they recruit the host ribosomes to translate their mRNA. The Hepatitis C viral mRNA initiates translation by directly binding the 40S ribosomal subunit in such a way that the initiation codon is correctly positioned in the P site of the ribosome. Such a property is likely to be central for many viruses, therefore the description of host-pathogen interaction at the molecular level is instrumental to provide new therapeutic targets. In this study, we monitored the 40S ribosomal subunit and the viral RNA structural rearrangement induced upon the formation of the binary complex. We further took advantage of an IRES viral mutant mRNA deficient for translation to identify the interactions necessary to promote translation. Using a combination of structure probing in solution and molecular modeling we establish a whole atom model which appears to be very similar to the one obtained recently by cryoEM. Our model brings new information on the complex, and most importantly reveals some structural rearrangement within the ribosome. This study suggests that the formation of a ‘kissing complex’ between the viral RNA and the 18S ribosomal RNA locks the 40S ribosomal subunit in a conformation proficient for translation. PMID:26626152

Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

NASA Technical Reports Server (NTRS)

Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

2009-01-01

Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

Modeling and analysis of pinhole occulter experiment: Initial study phase

NASA Technical Reports Server (NTRS)

Vandervoort, R. J.

1985-01-01

The feasibility of using a generic simulation, TREETOPS, to simulate the Pinhole/Occulter Facility (P/OF) to be tested on the space shuttle was demonstrated. The baseline control system was used to determine the pointing performance of the P/OF. The task included modeling the structure as a three body problem (shuttle-instrument pointing system- P/OP) including the flexibility of the 32 meter P/OF boom. Modeling of sensors, actuators, and control algorithms was also required. Detailed mathematical models for the structure, sensors, and actuators are presented, as well as the control algorithm and corresponding design procedure. Closed loop performance using this controller and computer listings for the simulator are also given.

Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models

PubMed Central

Keegan, Ronan M.; Bibby, Jaclyn; Thomas, Jens; Xu, Dong; Zhang, Yang; Mayans, Olga; Winn, Martyn D.; Rigden, Daniel J.

2015-01-01

AMPLE clusters and truncates ab initio protein structure predictions, producing search models for molecular replacement. Here, an interesting degree of complementarity is shown between targets solved using the different ab initio modelling programs QUARK and ROSETTA. Search models derived from either program collectively solve almost all of the all-helical targets in the test set. Initial solutions produced by Phaser after only 5 min perform surprisingly well, improving the prospects for in situ structure solution by AMPLE during synchrotron visits. Taken together, the results show the potential for AMPLE to run more quickly and successfully solve more targets than previously suspected. PMID:25664744

Finite element model updating of riveted joints of simplified model aircraft structure

NASA Astrophysics Data System (ADS)

Yunus, M. A.; Rani, M. N. Abdul; Sani, M. S. M.; Shah, M. A. S. Aziz

2018-04-01

Thin metal sheets are widely used to fabricate a various type of aerospace structures because of its flexibility and easily to form into any type shapes of structure. The riveted joint has turn out to be one of the popular joint types in jointing the aerospace structures because they can be easily be disassembled, maintained and inspected. In this paper, thin metal sheet components are assembled together via riveted joints to form a simplified model of aerospace structure. However, to model the jointed structure that are attached together via the mechanical joints such as riveted joint are very difficult due to local effects. Understandably that the dynamic characteristic of the joined structure can be significantly affected by these joints due to local effects at the mating areas of the riveted joints such as surface contact, clamping force and slips. A few types of element connectors that available in MSC NATRAN/PATRAN have investigated in order to presented as the rivet joints. Thus, the results obtained in term of natural frequencies and mode shapes are then contrasted with experimental counterpart in order to investigate the acceptance level of accuracy between element connectors that are used in modelling the rivet joints of the riveted joints structure. The reconciliation method via finiteelement model updating is used to minimise the discrepancy of the initial finite element model of the riveted joined structure as close as experimental data and their results are discussed.

IVI governance structure : enabling research and development

DOT National Transportation Integrated Search

1999-11-01

This Intelligent Vehicle Initiative (IVI) Governance Model is comprised of four programs. The first is "Enabling Research and Development", designed to provide a forum for industry and government to establish, prioritize, and evaluate IVI goals and r...

Hierarchical structure and dynamics of oligocarbonate-functionalized PEG block copolymer gels

NASA Astrophysics Data System (ADS)

Prabhu, Vivek; Wei, Guangmin; Ali, Samim; Venkataraman, Shrinivas; Yang, Yi Yan; Hedrick, James

Hierarchical, self-assembled block copolymers in aqueous solutions provide advanced materials for biomaterial applications. Recent advancements in the synthesis of aliphatic polycarbonates have shown nontraditional micellar and hierarchical structures driven by the supramolecular assembly of the carbonate block functionality that includes cholesterol, vitamin D, and fluorene. This presentation shall describe the supramolecular assembly structure and dynamics observed by static and dynamic light scattering, small-angle neutron scattering and transmission electron microscopy in a model pi-pi stacking driven fluorene system. The combination of real-space and reciprocal space methods to develop appropriate models that quantify the structure from the micelle to transient gel network will be discussed. 1) Biomedical Research Council, Agency for Science, Technology and Research, Singapore, 2) NIST Materials Genome Initiative.

Diabatic Initialization of Mesoscale Models in the Southeastern United States: Can 0 to 12h Warm Season QPF be Improved?

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Bradshaw, Tom; Burks, Jason; Darden, Chris; Dembek, Scott

2003-01-01

It is well known that numerical warm season quantitative precipitation forecasts lack significant skill for numerous reasons. Some are related to the model--it may lack physical processes required to realistically simulate convection or the numerical algorithms and dynamics employed may not be adequate. Others are related to initialization-mesoscale features play an important role in convective initialization and atmospheric observation systems are incapable of properly depicting the three-dimensional stability structure at the mesoscale. The purpose of this study is to determine if a mesoscale model initialized with a diabatic initialization scheme can improve short-term (0 to 12h) warm season quantitative precipitation forecasts in the Southeastern United States. The Local Analysis and Prediction System (LAPS) developed at the Forecast System Laboratory is used to diabatically initialize the Pennsylvania State University/National center for Atmospheric Research (PSUNCAR) Mesoscale Model version 5 (MM5). The SPORT Center runs LAPS operationally on an hourly cycle to produce analyses on a 15 km covering the eastern 2/3 of the United States. The 20 km National Centers for Environmental Prediction (NCEP) Rapid Update Cycle analyses are used for the background fields. Standard observational data are acquired from MADIS with GOES/CRAFT Nexrad data acquired from in-house feeds. The MM5 is configured on a 140 x 140 12 km grid centered on Huntsville Alabama. Preliminary results indicate that MM5 runs initialized with LAPS produce improved 6 and 12h QPF threat scores compared with those initialized with the NCEP RUC.

An explanatory model of academic achievement based on aptitudes, goal orientations, self-concept and learning strategies.

PubMed

Miñano Pérez, Pablo; Castejón Costa, Juan-Luis; Gilar Corbí, Raquel

2012-03-01

As a result of studies examining factors involved in the learning process, various structural models have been developed to explain the direct and indirect effects that occur between the variables in these models. The objective was to evaluate a structural model of cognitive and motivational variables predicting academic achievement, including general intelligence, academic self-concept, goal orientations, effort and learning strategies. The sample comprised of 341 Spanish students in the first year of compulsory secondary education. Different tests and questionnaires were used to evaluate each variable, and Structural Equation Modelling (SEM) was applied to contrast the relationships of the initial model. The model proposed had a satisfactory fit, and all the hypothesised relationships were significant. General intelligence was the variable most able to explain academic achievement. Also important was the direct influence of academic self-concept on achievement, goal orientations and effort, as well as the mediating ability of effort and learning strategies between academic goals and final achievement.

The Feasibility of Quality Function Deployment (QFD) as an Assessment and Quality Assurance Model

ERIC Educational Resources Information Center

Matorera, D.; Fraser, W. J.

2016-01-01

Business schools are globally often seen as structured, purpose-driven, multi-sector and multi-perspective organisations. This article is based on the response of a graduate school to an innovative industrial Quality Function Deployment-based model (QFD), which was to be adopted initially in a Master's degree programme for quality assurance…

Verification of the Velocity Structure in Mexico Basin Using the H/V Spectral Ratio of Microtremors

NASA Astrophysics Data System (ADS)

Matsushima, S.; Sanchez-Sesma, F. J.; Nagashima, F.; Kawase, H.

2011-12-01

The authors have been proposing a new theory to calculate the Horizontal-to-Vertical (H/V) spectral ratio of microtremors assuming that the wave field is completely diffuse and have attempted to apply the theory to understand the observed microtremor data. It is anticipated that this new theory can be applied to detect the subsurface velocity structure beneath urban area. Precise information about the subsurface velocity structure is essential for predicting strong ground motion accurately, which is necessary to mitigate seismic disaster. Mexico basin, who witnessed severe damage during the 1985 Michoacán Earthquake (Ms 8.1) several hundreds of kilometers away from the source region, is an interesting location in which the reassessment of soil properties is urgent. Because of subsidence, having improved estimates of properties is mandatory. In order to estimate possible changes in the velocity structure in the Mexico basin, we measured microtremors at strong motion observation sites in Mexico City. At those sites, information about the velocity profiles are available. Using the obtained data, we derive observed H/V spectral ratio and compare it with the theoretical H/V spectral ratio to gauge the goodness of our new theory. First we compared the observed H/V spectral ratios for five stations to see the diverse characteristics of this measurement. Then we compared the observed H/V spectral ratios with the theoretical predictions to confirm our theory. We assumed the velocity model of previous surveys at the strong motions observation sites as an initial model. We were able to closely fit both the peak frequency and amplitude of the observed H/V spectral ratio, by the theoretical H/V spectral ratio calculated by our new method. These results show that we have a good initial model. However, the theoretical estimates need some improvement to perfectly fit the observed H/V spectral ratio. This may be an indication that the initial model needs some adjustments. We explore how to improve the velocity model based on the comparison between observations and theory.

Transcription initiation complex structures elucidate DNA opening.

PubMed

Plaschka, C; Hantsche, M; Dienemann, C; Burzinski, C; Plitzko, J; Cramer, P

2016-05-19

Transcription of eukaryotic protein-coding genes begins with assembly of the RNA polymerase (Pol) II initiation complex and promoter DNA opening. Here we report cryo-electron microscopy (cryo-EM) structures of yeast initiation complexes containing closed and open DNA at resolutions of 8.8 Å and 3.6 Å, respectively. DNA is positioned and retained over the Pol II cleft by a network of interactions between the TATA-box-binding protein TBP and transcription factors TFIIA, TFIIB, TFIIE, and TFIIF. DNA opening occurs around the tip of the Pol II clamp and the TFIIE 'extended winged helix' domain, and can occur in the absence of TFIIH. Loading of the DNA template strand into the active centre may be facilitated by movements of obstructing protein elements triggered by allosteric binding of the TFIIE 'E-ribbon' domain. The results suggest a unified model for transcription initiation with a key event, the trapping of open promoter DNA by extended protein-protein and protein-DNA contacts.

A Method for Incorporating Changing Structural Characteristics Due to Propellant Mass Usage in a Launch Vehicle Ascent Simulation

NASA Technical Reports Server (NTRS)

McGhee, D. S.

2004-01-01

Launch vehicles consume large quantities of propellant quickly, causing the mass properties and structural dynamics of the vehicle to change dramatically. Currently, structural load assessments account for this change with a large collection of structural models representing various propellant fill levels. This creates a large database of models complicating the delivery of reduced models and requiring extensive work for model changes. Presented here is a method to account for these mass changes in a more efficient manner. The method allows for the subtraction of propellant mass as the propellant is used in the simulation. This subtraction is done in the modal domain of the vehicle generalized model. Additional computation required is primarily for constructing the used propellant mass matrix from an initial propellant model and further matrix multiplications and subtractions. An additional eigenvalue solution is required to uncouple the new equations of motion; however, this is a much simplier calculation starting from a system that is already substantially uncoupled. The method was successfully tested in a simulation of Saturn V loads. Results from the method are compared to results from separate structural models for several propellant levels, showing excellent agreement. Further development to encompass more complicated propellant models, including slosh dynamics, is possible.

Fitting Nonlinear Ordinary Differential Equation Models with Random Effects and Unknown Initial Conditions Using the Stochastic Approximation Expectation-Maximization (SAEM) Algorithm.

PubMed

Chow, Sy-Miin; Lu, Zhaohua; Sherwood, Andrew; Zhu, Hongtu

2016-03-01

The past decade has evidenced the increased prevalence of irregularly spaced longitudinal data in social sciences. Clearly lacking, however, are modeling tools that allow researchers to fit dynamic models to irregularly spaced data, particularly data that show nonlinearity and heterogeneity in dynamical structures. We consider the issue of fitting multivariate nonlinear differential equation models with random effects and unknown initial conditions to irregularly spaced data. A stochastic approximation expectation-maximization algorithm is proposed and its performance is evaluated using a benchmark nonlinear dynamical systems model, namely, the Van der Pol oscillator equations. The empirical utility of the proposed technique is illustrated using a set of 24-h ambulatory cardiovascular data from 168 men and women. Pertinent methodological challenges and unresolved issues are discussed.

FITTING NONLINEAR ORDINARY DIFFERENTIAL EQUATION MODELS WITH RANDOM EFFECTS AND UNKNOWN INITIAL CONDITIONS USING THE STOCHASTIC APPROXIMATION EXPECTATION–MAXIMIZATION (SAEM) ALGORITHM

PubMed Central

Chow, Sy- Miin; Lu, Zhaohua; Zhu, Hongtu; Sherwood, Andrew

2014-01-01

The past decade has evidenced the increased prevalence of irregularly spaced longitudinal data in social sciences. Clearly lacking, however, are modeling tools that allow researchers to fit dynamic models to irregularly spaced data, particularly data that show nonlinearity and heterogeneity in dynamical structures. We consider the issue of fitting multivariate nonlinear differential equation models with random effects and unknown initial conditions to irregularly spaced data. A stochastic approximation expectation–maximization algorithm is proposed and its performance is evaluated using a benchmark nonlinear dynamical systems model, namely, the Van der Pol oscillator equations. The empirical utility of the proposed technique is illustrated using a set of 24-h ambulatory cardiovascular data from 168 men and women. Pertinent methodological challenges and unresolved issues are discussed. PMID:25416456

C9orf72 Nucleotide Repeat Structures Initiate Molecular Cascades of Disease

PubMed Central

Haeusler, Aaron R.; Donnelly, Christopher J.; Periz, Goran; Simko, Eric A.J.; Shaw, Patrick G.; Kim, Min-Sik; Maragakis, Nicholas J.; Troncoso, Juan C.; Pandey, Akhilesh; Sattler, Rita; Rothstein, Jeffrey D.; Wang, Jiou

2014-01-01

Summary A hexanucleotide repeat expansion (HRE), (GGGGCC)n, in C9orf72 is the most common genetic cause of the neurodegenerative diseases amyotrophic lateral sclerosis (ALS) and frontotemporal dementia (FTD). Here we identify a molecular mechanism by which structural polymorphism of the HRE leads to ALS/FTD pathology and defects. The HRE forms DNA and RNA G-quadruplexes with distinct structures and promotes RNA•DNA hybrids (R-loops). The structural polymorphism causes a repeat length-dependent accumulation of transcripts aborted in the HRE region. These transcribed repeats bind to ribonucleoproteins in a conformationdependent manner. Specifically, nucleolin (NCL), an essential nucleolar protein, preferentially binds the HRE G-quadruplex, and patient cells show evidence of nucleolar stress. Our results demonstrate that distinct C9orf72 HRE structural polymorphism at both DNA and RNA levels initiates molecular cascades leading to ALS/FTD pathologies, and provide the basis for a mechanistic model for repeat-associated neurodegenerative diseases. PMID:24598541

Dispersion in Fractures with Ramified Dissolution Patterns

NASA Astrophysics Data System (ADS)

Xu, Le; Marks, Benjy; Toussaint, Renaud; Flekkøy, Eirik G.; Måløy, Knut J.

2018-04-01

The injection of a reactive fluid into an open fracture may modify the fracture surface locally and create a ramified structure around the injection point. This structure will have a significant impact on the dispersion of the injected fluid due to increased permeability, which will introduce large velocity fluctuations into the fluid. Here, we have injected a fluorescent tracer fluid into a transparent artificial fracture with such a ramified structure. The transparency of the model makes it possible to follow the detailed dispersion of the tracer concentration. The experiments have been compared to two dimensional (2D) computer simulations which include both convective motion and molecular diffusion. A comparison was also performed between the dispersion from an initially ramified dissolution structure and the dispersion from an initially circular region. A significant difference was seen both at small and large length scales. At large length scales, the persistence of the anisotropy of the concentration distribution far from the ramified structure is discussed with reference to some theoretical considerations and comparison with simulations.

Improved regional water management utilizing climate forecasts: An interbasin transfer model with a risk management framework

NASA Astrophysics Data System (ADS)

Li, Weihua; Sankarasubramanian, A.; Ranjithan, R. S.; Brill, E. D.

2014-08-01

Regional water supply systems undergo surplus and deficit conditions due to differences in inflow characteristics as well as due to their seasonal demand patterns. This study proposes a framework for regional water management by proposing an interbasin transfer (IBT) model that uses climate-information-based inflow forecast for minimizing the deviations from the end-of-season target storage across the participating pools. Using the ensemble streamflow forecast, the IBT water allocation model was applied for two reservoir systems in the North Carolina Triangle Area. Results show that interbasin transfers initiated by the ensemble streamflow forecast could potentially improve the overall water supply reliability as the demand continues to grow in the Triangle Area. To further understand the utility of climate forecasts in facilitating IBT under different spatial correlation structures between inflows and between the initial storages of the two systems, a synthetic experiment was designed to evaluate the framework under inflow forecast having different skills. Findings from the synthetic study can be summarized as follows: (a) inflow forecasts combined with the proposed IBT optimization model provide improved allocation in comparison to the allocations obtained under the no-transfer scenario as well as under transfers obtained with climatology; (b) spatial correlations between inflows and between initial storages among participating reservoirs could also influence the potential benefits that could be achieved through IBT; (c) IBT is particularly beneficial for systems that experience low correlations between inflows or between initial storages or on both attributes of the regional water supply system. Thus, if both infrastructure and permitting structures exist for promoting interbasin transfers, season-ahead inflow forecasts could provide added benefits in forecasting surplus/deficit conditions among the participating pools in the regional water supply system.

Improved Regional Water Management Utilizing Climate Forecasts: An Inter-basin Transfer Model with a Risk Management Framework

NASA Astrophysics Data System (ADS)

Li, W.; Arumugam, S.; Ranjithan, R. S.; Brill, E. D., Jr.

2014-12-01

Regional water supply systems undergo surplus and deficit conditions due to differences in inflow characteristics as well as due to their seasonal demand patterns. This study presents a framework for regional water management by proposing an Inter-Basin Transfer (IBT) model that uses climate-information-based inflow forecast for minimizing the deviations from the end- of-season target storage across the participating reservoirs. Using the ensemble streamflow forecast, the IBT water allocation model was applied for two reservoir systems in the North Carolina Triangle area. Results show that inter-basin transfers initiated by the ensemble streamflow forecast could potentially improve the overall water supply reliability as the demand continues to grow in the Triangle Area. To further understand the utility of climate forecasts in facilitating IBT under different spatial correlation structures between inflows and between the initial storages of the two systems, a synthetic experiment was designed to evaluate the framework under inflow forecast having different skills. Findings from the synthetic study can be summarized as follows: (a) Inflow forecasts combined with the proposed IBT optimization model provide improved allocation in comparison to the allocations obtained under the no- transfer scenario as well as under transfers obtained with climatology; (b) Spatial correlations between inflows and between initial storages among participating reservoirs could also influence the potential benefits that could be achieved through IBT; (c) IBT is particularly beneficial for systems that experience low correlations between inflows or between initial storages or on both attributes of the regional water supply system. Thus, if both infrastructure and permitting structures exist for promoting inter-basin transfers, season-ahead inflow forecasts could provide added benefits in forecasting surplus/deficit conditions among the participating reservoirs in the regional water supply system.

Initial dissolution kinetics of cocrystal of carbamazepine with nicotinamide.

PubMed

Hattori, Yusuke; Sato, Maiko; Otsuka, Makoto

2015-11-01

Objectives of this study are investigating the initial dissolution kinetics of the cocrystal of carbamazepine (CBZ) with nicotinamide (NIC) and understanding its initial dissolution process. Cocrystal solids of CBZ with NIC were prepared by co-milling and solvent evaporation methods. The formation of cocrystal solid was verified via X-ray diffraction measurement. Dissolution tests of the solids were performed using an original flow cell and ultraviolet-visible spectroscopic detector. The spectra monitored in situ were analyzed to determine the dissolved compounds separately using the classical least squares regression method. The initial dissolution profiles were interpreted using simultaneous model of dissolution and phase changes. In the initial dissolution, CBZ in the cocrystal structure dissolved in water and it was suggested that CBZ reached a metastable intermediate state simultaneously with dissolution. The cocrystal solid prepared by solvent evaporation provided a higher rate constant of the phase change than that prepared by co-milling. Our results thus support the use of evaporation as the method of choice to produce ordered cocrystal structures. We suggest that CBZ forms dihydrate during the dissolution process; however, during the initial phase of dissolution, CBZ changes to a metastable intermediate phase. © 2015 Royal Pharmaceutical Society.

[Factor structure validity of the social capital scale used at baseline in the ELSA-Brasil study].

PubMed

Souto, Ester Paiva; Vasconcelos, Ana Glória Godoi; Chor, Dora; Reichenheim, Michael E; Griep, Rosane Härter

2016-07-21

This study aims to analyze the factor structure of the Brazilian version of the Resource Generator (RG) scale, using baseline data from the Brazilian Longitudinal Health Study in Adults (ELSA-Brasil). Cross-validation was performed in three random subsamples. Exploratory factor analysis using exploratory structural equation models was conducted in the first two subsamples to diagnose the factor structure, and confirmatory factor analysis was used in the third to corroborate the model defined by the exploratory analyses. Based on the 31 initial items, the model with the best fit included 25 items distributed across three dimensions. They all presented satisfactory convergent validity (values greater than 0.50 for the extracted variance) and precision (values greater than 0.70 for compound reliability). All factor correlations were below 0.85, indicating full discriminative factor validity. The RG scale presents acceptable psychometric properties and can be used in populations with similar characteristics.

Fuzzy Edge Connectivity of Graphical Fuzzy State Space Model in Multi-connected System

NASA Astrophysics Data System (ADS)

Harish, Noor Ainy; Ismail, Razidah; Ahmad, Tahir

2010-11-01

Structured networks of interacting components illustrate complex structure in a direct or intuitive way. Graph theory provides a mathematical modeling for studying interconnection among elements in natural and man-made systems. On the other hand, directed graph is useful to define and interpret the interconnection structure underlying the dynamics of the interacting subsystem. Fuzzy theory provides important tools in dealing various aspects of complexity, imprecision and fuzziness of the network structure of a multi-connected system. Initial development for systems of Fuzzy State Space Model (FSSM) and a fuzzy algorithm approach were introduced with the purpose of solving the inverse problems in multivariable system. In this paper, fuzzy algorithm is adapted in order to determine the fuzzy edge connectivity between subsystems, in particular interconnected system of Graphical Representation of FSSM. This new approach will simplify the schematic diagram of interconnection of subsystems in a multi-connected system.

Modeling patient safety incidents knowledge with the Categorial Structure method.

PubMed

Souvignet, Julien; Bousquet, Cédric; Lewalle, Pierre; Trombert-Paviot, Béatrice; Rodrigues, Jean Marie

2011-01-01

Following the WHO initiative named World Alliance for Patient Safety (PS) launched in 2004 a conceptual framework developed by PS national reporting experts has summarized the knowledge available. As a second step, the Department of Public Health of the University of Saint Etienne team elaborated a Categorial Structure (a semi formal structure not related to an upper level ontology) identifying the elements of the semantic structure underpinning the broad concepts contained in the framework for patient safety. This knowledge engineering method has been developed to enable modeling patient safety information as a prerequisite for subsequent full ontology development. The present article describes the semantic dissection of the concepts, the elicitation of the ontology requirements and the domain constraints of the conceptual framework. This ontology includes 134 concepts and 25 distinct relations and will serve as basis for an Information Model for Patient Safety.

RF models for plasma-surface interactions

NASA Astrophysics Data System (ADS)

Jenkins, Thomas; Smithe, David; Lin, Ming-Chieh; Kruger, Scott; Stoltz, Peter

2013-09-01

Computational models for DC and oscillatory (RF-driven) sheath potentials, arising at metal or dielectric-coated surfaces in contact with plasma, are developed within the VSim code and applied in parameter regimes characteristic of fusion plasma experiments and plasma processing scenarios. Results from initial studies quantifying the effects of various dielectric wall coating materials and thicknesses on these sheath potentials, as well as on the ensuing flux of plasma particles to the wall, are presented. As well, the developed models are used to model plasma-facing ICRF antenna structures in the ITER device; we present initial assessments of the efficacy of dielectric-coated antenna surfaces in reducing sputtering-induced high-Z impurity contamination of the fusion reaction. Funded by U.S. DoE via a Phase I SBIR grant, award DE-SC0009501.

Ribosome flow model with positive feedback

PubMed Central

Margaliot, Michael; Tuller, Tamir

2013-01-01

Eukaryotic mRNAs usually form a circular structure; thus, ribosomes that terminatae translation at the 3′ end can diffuse with increased probability to the 5′ end of the transcript, initiating another cycle of translation. This phenomenon describes ribosomal flow with positive feedback—an increase in the flow of ribosomes terminating translating the open reading frame increases the ribosomal initiation rate. The aim of this paper is to model and rigorously analyse translation with feedback. We suggest a modified version of the ribosome flow model, called the ribosome flow model with input and output. In this model, the input is the initiation rate and the output is the translation rate. We analyse this model after closing the loop with a positive linear feedback. We show that the closed-loop system admits a unique globally asymptotically stable equilibrium point. From a biophysical point of view, this means that there exists a unique steady state of ribosome distributions along the mRNA, and thus a unique steady-state translation rate. The solution from any initial distribution will converge to this steady state. The steady-state distribution demonstrates a decrease in ribosome density along the coding sequence. For the case of constant elongation rates, we obtain expressions relating the model parameters to the equilibrium point. These results may perhaps be used to re-engineer the biological system in order to obtain a desired translation rate. PMID:23720534

Vision Integrating Strategies in Ophthalmology and Neurochemistry (VISION)

DTIC Science & Technology

2011-02-01

in the above figure. We have already tested this virus in P23H Rhodopsin rat model of retinitis pigmentosa and found that it has a therapeutic...We have established three different mouse models of ocular injury with different injury-initiating mechanisms (i.e. optic nerve crush, retinal ...functionally and structurally rescue photoreceptor cells in rodent models of retinal degeneration. She brings expertise in gene therapy and in cellular

Modeling the Impact of Simulated Educational Interventions on the Use and Abuse of Pharmaceutical Opioids in the United States: A Report on Initial Efforts

ERIC Educational Resources Information Center

Wakeland, Wayne; Nielsen, Alexandra; Schmidt, Teresa D.; McCarty, Dennis; Webster, Lynn R.; Fitzgerald, John; Haddox, J. David

2013-01-01

Three educational interventions were simulated in a system dynamics model of the medical use, trafficking, and nonmedical use of pharmaceutical opioids. The study relied on secondary data obtained in the literature for the period of 1995 to 2008 as well as expert panel recommendations regarding model parameters and structure. The behavior of the…

Modeling of Damage Initiation and Progression in a SiC/SiC Woven Ceramic Matrix Composite

NASA Technical Reports Server (NTRS)

Mital, Subodh K.; Goldberg, Robert K.; Bonacuse, Peter J.

2012-01-01

The goal of an ongoing project at NASA Glenn is to investigate the effects of the complex microstructure of a woven ceramic matrix composite and its variability on the effective properties and the durability of the material. Detailed analysis of these complex microstructures may provide clues for the material scientists who `design the material? or to structural analysts and designers who `design with the material? regarding damage initiation and damage propagation. A model material system, specifically a five-harness satin weave architecture CVI SiC/SiC composite composed of Sylramic-iBN fibers and a SiC matrix, has been analyzed. Specimens of the material were serially sectioned and polished to capture the detailed images of fiber tows, matrix and porosity. Open source analysis tools were used to isolate various constituents and finite elements models were then generated from simplified models of those images. Detailed finite element analyses were performed that examine how the variability in the local microstructure affected the macroscopic behavior as well as the local damage initiation and progression. Results indicate that the locations where damage initiated and propagated is linked to specific microstructural features.

Modeling Smoke Plume-Rise and Dispersion from Southern United States Prescribed Burns with Daysmoke.

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

Achtemeier, Gary, L.; Goodrick, Scott, A.; Liu, Yongqiang

2011-08-19

We present Daysmoke, an empirical-statistical plume rise and dispersion model for simulating smoke from prescribed burns. Prescribed fires are characterized by complex plume structure including multiple-core updrafts which makes modeling with simple plume models difficult. Daysmoke accounts for plume structure in a three-dimensional veering/sheering atmospheric environment, multiple-core updrafts, and detrainment of particulate matter. The number of empirical coefficients appearing in the model theory is reduced through a sensitivity analysis with the Fourier Amplitude Sensitivity Test (FAST). Daysmoke simulations for 'bent-over' plumes compare closely with Briggs theory although the two-thirds law is not explicit in Daysmoke. However, the solutions for themore » 'highly-tilted' plume characterized by weak buoyancy, low initial vertical velocity, and large initial plume diameter depart considerably from Briggs theory. Results from a study of weak plumes from prescribed burns at Fort Benning GA showed simulated ground-level PM2.5 comparing favorably with observations taken within the first eight kilometers of eleven prescribed burns. Daysmoke placed plume tops near the lower end of the range of observed plume tops for six prescribed burns. Daysmoke provides the levels and amounts of smoke injected into regional scale air quality models. Results from CMAQ with and without an adaptive grid are presented.« less

MONITORING DECLINING METAPOPULATIONS: INSIGHTS FROM A MODEL SIMULATION

EPA Science Inventory

Pond-breeding amphibians, host-specialist butterflies, and a variety of other organisms have been shown to exhibit population structures and dynamics consistent with metapopulation theory. In recent years large-scale biodiversity monitoring efforts have been initiated in many reg...

Road to School Reform: The Chicago Model.

ERIC Educational Resources Information Center

Crump, Debra

Growing dissatisfaction makes major structural changes requiring legislative, popular initiatives, or the approval of governing authorities possible in U.S. schools. Schools raising academic achievement emphasize high student expectations, classroom management, positive feedback, tailored teaching strategies, professional work environments, and…

The Model Parameter Estimation Experiment (MOPEX): Its structure, connection to other international initiatives and future directions

USGS Publications Warehouse

Wagener, T.; Hogue, T.; Schaake, J.; Duan, Q.; Gupta, H.; Andreassian, V.; Hall, A.; Leavesley, G.

2006-01-01

The Model Parameter Estimation Experiment (MOPEX) is an international project aimed at developing enhanced techniques for the a priori estimation of parameters in hydrological models and in land surface parameterization schemes connected to atmospheric models. The MOPEX science strategy involves: database creation, a priori parameter estimation methodology development, parameter refinement or calibration, and the demonstration of parameter transferability. A comprehensive MOPEX database has been developed that contains historical hydrometeorological data and land surface characteristics data for many hydrological basins in the United States (US) and in other countries. This database is being continuously expanded to include basins from various hydroclimatic regimes throughout the world. MOPEX research has largely been driven by a series of international workshops that have brought interested hydrologists and land surface modellers together to exchange knowledge and experience in developing and applying parameter estimation techniques. With its focus on parameter estimation, MOPEX plays an important role in the international context of other initiatives such as GEWEX, HEPEX, PUB and PILPS. This paper outlines the MOPEX initiative, discusses its role in the scientific community, and briefly states future directions.

Structure, viability and bacterial kinetics of an in vitro biofilm model using six bacteria from the subgingival microbiota.

PubMed

Sánchez, M C; Llama-Palacios, A; Blanc, V; León, R; Herrera, D; Sanz, M

2011-04-01

There are few in vitro models available in the scientific literature for study of the structure, formation and development of the subgingival biofilm. The purpose of this study was to develop and validate an in vitro biofilm model, using representative selected bacteria from the subgingival microbiota. Six standard reference strains were used to develop biofilms over sterile ceramic calcium hydroxyapatite discs coated with saliva within the wells of presterilized polystyrene tissue culture plates. The selected species represent initial (Streptococcus oralis and Actinomyces naeslundii), early (Veillonella parvula), secondary (Fusobacterium nucleatum) and late colonizers (Porphyromonas gingivalis and Aggregatibacter actinomycetemcomitans). The structure of the biofilm obtained was studied using a vital fluorescence technique in conjunction with confocal laser scanning microscopy. The biofilm bacterial kinetics were studied by terminal restriction fragment length polymorphism analysis. After 12 h, initial and early colonizers were the first microorganisms detected adhering to the calcium hydroxyapatite discs. The intermediate colonizer F. nucleatum was not detected in the model until 24 h of incubation. Late colonizers A. actinomycetemcomitans and P. gingivalis could be measured inside the biofilm after 48 h. The biofilm reached its steady state between 72 and 96 h after inoculation, with bacterial vitality increasing from the hydroxyapatite surface to the central part of the biofilm. An in vitro biofilm model was developed and validated, demonstrating a pattern of bacterial colonization and maturation similar to the in vivo development of the subgingival biofilm. © 2011 John Wiley & Sons A/S.

Nonlinear modelling of high-speed catenary based on analytical expressions of cable and truss elements

NASA Astrophysics Data System (ADS)

Song, Yang; Liu, Zhigang; Wang, Hongrui; Lu, Xiaobing; Zhang, Jing

2015-10-01

Due to the intrinsic nonlinear characteristics and complex structure of the high-speed catenary system, a modelling method is proposed based on the analytical expressions of nonlinear cable and truss elements. The calculation procedure for solving the initial equilibrium state is proposed based on the Newton-Raphson iteration method. The deformed configuration of the catenary system as well as the initial length of each wire can be calculated. Its accuracy and validity of computing the initial equilibrium state are verified by comparison with the separate model method, absolute nodal coordinate formulation and other methods in the previous literatures. Then, the proposed model is combined with a lumped pantograph model and a dynamic simulation procedure is proposed. The accuracy is guaranteed by the multiple iterative calculations in each time step. The dynamic performance of the proposed model is validated by comparison with EN 50318, the results of the finite element method software and SIEMENS simulation report, respectively. At last, the influence of the catenary design parameters (such as the reserved sag and pre-tension) on the dynamic performance is preliminarily analysed by using the proposed model.

Free energy landscapes for initiation and branching of protein aggregation.

PubMed

Zheng, Weihua; Schafer, Nicholas P; Wolynes, Peter G

2013-12-17

Experiments on artificial multidomain protein constructs have probed the early stages of aggregation processes, but structural details of the species that initiate aggregation remain elusive. Using the associative-memory, water-mediated, structure and energy model known as AWSEM, a transferable coarse-grained protein model, we performed simulations of fused constructs composed of up to four copies of the Titin I27 domain or its mutant I27* (I59E). Free energy calculations enable us to quantify the conditions under which such multidomain constructs will spontaneously misfold. Consistent with experimental results, the dimer of I27 is found to be the smallest spontaneously misfolding construct. Our results show how structurally distinct misfolded states can be stabilized under different thermodynamic conditions, and this result provides a plausible link between the single-molecule misfolding experiments under native conditions and aggregation experiments under denaturing conditions. The conditions for spontaneous misfolding are determined by the interplay among temperature, effective local protein concentration, and the strength of the interdomain interactions. Above the folding temperature, fusing additional domains to the monomer destabilizes the native state, and the entropically stabilized amyloid-like state is favored. Because it is primarily energetically stabilized, the domain-swapped state is more likely to be important under native conditions. Both protofibril-like and branching structures are found in annealing simulations starting from extended structures, and these structures suggest a possible connection between the existence of multiple amyloidogenic segments in each domain and the formation of branched, amorphous aggregates as opposed to linear fibrillar structures.

Nucleosynthesis of Iron-Peak Elements in Type-Ia Supernovae

NASA Astrophysics Data System (ADS)

Leung, Shing-Chi; Nomoto, Ken'ichi

The observed features of typical Type Ia supernovae are well-modeled as the explosions of carbon-oxygen white dwarfs both near Chandrasekhar mass and sub-Chandrasekhar mass. However, observations in the last decade have shown that Type Ia supernovae exhibit a wide diversity, which implies models for wider range of parameters are necessary. Based on the hydrodynamics code we developed, we carry out a parameter study of Chandrasekhar mass models for Type Ia supernovae. We conduct a series of two-dimensional hydrodynamics simulations of the explosion phase using the turbulent flame model with the deflagration-detonation-transition (DDT). To reconstruct the nucleosynthesis history, we use the particle tracer scheme. We examine the role of model parameters by examining their influences on the final product of nucleosynthesis. The parameters include the initial density, metallicity, initial flame structure, detonation criteria and so on. We show that the observed chemical evolution of galaxies can help constrain these model parameters.

Combinatorial and High Throughput Discovery of High Temperature Piezoelectric Ceramics

DTIC Science & Technology

2011-10-10

the known candidate piezoelectric ferroelectric perovskites. Unlike most computational studies on crystal chemistry, where the starting point is some...studies on crystal chemistry, where the starting point is some form of electronic structure calculation, we use a data driven approach to initiate our...experimental measurements reported in the literature. Given that our models are based solely on crystal and electronic structure data and did not

Evaluation of Offline Models Used to Simulate Components of the Permafrost Carbon Feedback: Experience from the Permafrost Carbon Network Model Integration Group

NASA Astrophysics Data System (ADS)

McGuire, A. D.

2016-12-01

The Model Integration Group of the Permafrost Carbon Network (see http://www.permafrostcarbon.org/) has conducted studies to evaluate the sensitivity of offline terrestrial permafrost and carbon models to both historical and projected climate change. These studies indicate that there is a wide range of (1) initial states permafrost extend and carbon stocks simulated by these models and (2) responses of permafrost extent and carbon stocks to both historical and projected climate change. In this study, we synthesize what has been learned about the variability in initial states among models and the driving factors that contribute to variability in the sensitivity of responses. We conclude the talk with a discussion of efforts needed by (1) the modeling community to standardize structural representation of permafrost and carbon dynamics among models that are used to evaluate the permafrost carbon feedback and (2) the modeling and observational communities to jointly develop data sets and methodologies to more effectively benchmark models.

A BRIDGE partnership model for health management education in the Slovak Republic.

PubMed

West, D J; Krcmery, V; Rusnakova, V; Murgas, M

1998-01-01

An innovative Health Management Education Partnership (HMEP) was initiated to develop management education initiatives through the exchange of information and ideas. Health education efforts, projects and activities exist between the University of Scranton and three strategic partners in the Slovak Republic: Trnava University, the Health Management School and the University of Matej Bel. The BRIDGE model (Building Relationships in Developing and Growing Economies) utilizes several innovative educational initiatives and strategic projects including a professional journal, faculty development, professional development, curriculum development, certification and accreditation, faculty-students exchange and development of educational materials and modules. The BRIDGE organizational structure is reviewed as well as specific workplan objectives to operationalize the HMEP encouraging mutual cooperation, collaboration and sustainability of efforts. The model stresses implementation, monitoring, and evaluation of all initiatives through a strong community effort, focus on research, deployment of educational resources, curriculum modification, development of interpartnership activities, conferences, workshops, fieldwork experiences and study tours. Applied management practices enhance market-oriented solutions to health care delivery problems emphasizing a focus on privatization and entrepreneurship through education.

Quantifying Square Membrane Wrinkle Behavior Using MITC Shell Elements

NASA Technical Reports Server (NTRS)

Jacobson, Mindy B.; Iwasa, Takashi; Natori, M. C.

2004-01-01

For future membrane based structures, quantified predictions of membrane wrinkling behavior in terms of amplitude, angle and wavelength are needed to optimize the efficiency and integrity of such structures, as well as their associated control systems. For numerical analyses performed in the past, limitations on the accuracy of membrane distortion simulations have often been related to the assumptions made while using finite elements. Specifically, this work demonstrates that critical assumptions include: effects of gravity. supposed initial or boundary conditions, and the type of element used to model the membrane. In this work, a 0.2 square meter membrane is treated as a structural material with non-negligible bending stiffness. Mixed Interpolation of Tensorial Components (MTTC) shell elements are used to simulate wrinkling behavior due to a constant applied in-plane shear load. Membrane thickness, gravity effects, and initial imperfections with respect to flatness were varied in numerous nonlinear analysis cases. Significant findings include notable variations in wrinkle modes for thickness in the range of 50 microns to 1000 microns, which also depend on the presence of an applied gravity field. However, it is revealed that relationships between overall strain energy density for cases with differing initial conditions are independent of assumed initial con&tions. In addition, analysis results indicate that the relationship between amplitude scale (W/t) and structural scale (L/t) is linear in the presence of a gravity field.

Impact of structural and psychological empowerment on job strain in nursing work settings: expanding Kanter's model.

PubMed

Laschinger, H K; Finegan, J; Shamian, J; Wilk, P

2001-05-01

In this study, we tested an expanded model of Kanter's structural empowerment, which specified the relationships among structural and psychological empowerment, job strain, and work satisfaction. Strategies proposed in Kanter's empowerment theory have the potential to reduce job strain and improve employee work satisfaction and performance in current restructured healthcare settings. The addition to the model of psychological empowerment as an outcome of structural empowerment provides an understanding of the intervening mechanisms between structural work conditions and important organizational outcomes. A predictive, nonexperimental design was used to test the model in a random sample of 404 Canadian staff nurses. The Conditions of Work Effectiveness Questionnaire, the Psychological Empowerment Questionnaire, the Job Content Questionnaire, and the Global Satisfaction Scale were used to measure the major study variables. Structural equation modelling analyses revealed a good fit of the hypothesized model to the data based on various fit indices (chi 2 = 1140, df = 545, chi 2/df ratio = 2.09, CFI = 0.986, RMSEA = 0.050). The amount of variance accounted for in the model was 58%. Staff nurses felt that structural empowerment in their workplace resulted in higher levels of psychological empowerment. These heightened feelings of psychological empowerment in turn strongly influenced job strain and work satisfaction. However, job strain did not have a direct effect on work satisfaction. These results provide initial support for an expanded model of organizational empowerment and offer a broader understanding of the empowerment process.

Transpressive systems - 4D analogue modelling with X-ray computed tomography

NASA Astrophysics Data System (ADS)

Klinkmueller, M.; Schreurs, G.

2009-04-01

A series of 4D transpressional analogue models was analyzed with X-ray computed tomography (CT). A new modular sandbox with two base-plates was used to simulate strike-slip transpressional deformation and oblique basin inversion. The model itself is constructed on top of an assemblage made up of plexiglas- and foam-bars that enable strain distribution. Models consisted of a basal polydimethylsiloxane (PDMS) layer overlain by a quartz sand pack (Schreurs 1994; Schreurs & Colletta, 1998). The PDMS layer distributes the strike-slip shear component of deformation evenly over the entire model. The initial length of the model was 80 cm. The initial width of the model was 25 cm and was extended to maximal 27 cm to form graben structures. During extension a syn-sedimentary sequence of granular materials was added before transpression was started. Different ratios of shear strain rate and shortening strain rate were applied to investigate the influence on fault generation in both set-ups. To avoid side effects, our fault analysis focused on the central part of the model with a safety distance to the strike-slip orthogonal sidewalls of 20 cm. At low-angle transpression, strike-slip faults form predominantly during initial stages of deformation. They merge in part with pre-existing graben structures and form an anastomosing major fault zone that strikes subparallel to the long dimension of the model. At high-angle transpression, thrusts striking parallel to the long dimension of the model dominate. Thrust localisation is strongly controlled by the position of the pre-existing graben. REFERENCES Schreurs, G. (1994). Experiments on strike-slip faulting and block rotation. Geology, 22, 567-570. Schreurs, G. & Colletta, B. (1998). Analogue modelling of faulting in zones of continental transpression and transtension. In: Holdsworth, R.E., Strachan, R.A. & Dewey, J.F. (eds.). Continental Transpressional and Transtensional Tectonics. Geological Society, London, Special Publications, 135, 59-79.

Instabilities in a nonstationary model of self-gravitating disks. III. The phenomenon of lopsidedness and a comparison of perturbation modes

NASA Astrophysics Data System (ADS)

Mirtadjieva, K. T.; Nuritdinov, S. N.; Ruzibaev, J. K.; Khalid, Muhammad

2011-06-01

This is an examination of the gravitational instability of the major large-scale perturbation modes for a fixed value of the azimuthal wave number m = 1 in nonlinearly nonstationary disk models with isotropic and anisotropic velocity diagrams for the purpose of explaining the displacement of the nucleus away from the geometric center (lopsidedness) in spiral galaxies. Nonstationary analogs of the dispersion relations for these perturbation modes are obtained. Critical diagrams of the initial virial ratio are constructed from the rotation parameters for the models in each case. A comparative analysis is made of the instability growth rates for the major horizontal perturbation modes in terms of two models, and it is found that, on the average, the instability growth rate for the m = 1 mode with a radial wave number N = 3 almost always has a clear advantage relative to the other modes. An analysis of these results shows that if the initial total kinetic energy in an isotropic model is no more than 12.4% of the initial potential energy, then, regardless of the value of the rotation parameter Ω, an instability of the radial motions always occurs and causes the nucleus to shift away from the geometrical center. This instability is aperiodic when Ω = 0 and is oscillatory when Ω ≠ 0 . For the anisotropic model, this kind of structure involving the nucleus develops when the initial total kinetic energy in the model is no more than 30.6% of the initial potential energy.

Determination of remodeling parameters for a strain-adaptive finite element model of the distal ulna.

PubMed

Neuert, Mark A C; Dunning, Cynthia E

2013-09-01

Strain energy-based adaptive material models are used to predict bone resorption resulting from stress shielding induced by prosthetic joint implants. Generally, such models are governed by two key parameters: a homeostatic strain-energy state (K) and a threshold deviation from this state required to initiate bone reformation (s). A refinement procedure has been performed to estimate these parameters in the femur and glenoid; this study investigates the specific influences of these parameters on resulting density distributions in the distal ulna. A finite element model of a human ulna was created using micro-computed tomography (µCT) data, initialized to a homogeneous density distribution, and subjected to approximate in vivo loading. Values for K and s were tested, and the resulting steady-state density distribution compared with values derived from µCT images. The sensitivity of these parameters to initial conditions was examined by altering the initial homogeneous density value. The refined model parameters selected were then applied to six additional human ulnae to determine their performance across individuals. Model accuracy using the refined parameters was found to be comparable with that found in previous studies of the glenoid and femur, and gross bone structures, such as the cortical shell and medullary canal, were reproduced. The model was found to be insensitive to initial conditions; however, a fair degree of variation was observed between the six specimens. This work represents an important contribution to the study of changes in load transfer in the distal ulna following the implementation of commercial orthopedic implants.

Individual Tree Crown Delineation Using Multi-Wavelength Titan LIDAR Data

NASA Astrophysics Data System (ADS)

Naveed, F.; Hu, B.

2017-10-01

The inability to detect the Emerald Ash Borer (EAB) at an early stage has led to the enumerable loss of different species of ash trees. Due to the increasing risk being posed by the EAB, a robust and accurate method is needed for identifying Individual Tree Crowns (ITCs) that are at a risk of being infected or are already diseased. This paper attempts to outline an ITC delineation method that employs airborne multi-spectral Light Detection and Ranging (LiDAR) to accurately delineate tree crowns. The raw LiDAR data were initially pre-processed to generate the Digital Surface Models (DSM) and Digital Elevation Models (DEM) using an iterative progressive TIN (Triangulated Irregular Network) densification method. The DSM and DEM were consequently used for Canopy Height Model (CHM) generation, from which the structural information pertaining to the size and shape of the tree crowns was obtained. The structural information along with the spectral information was used to segment ITCs using a region growing algorithm. The availability of the multi-spectral LiDAR data allows for delineation of crowns that have otherwise homogenous structural characteristics and hence cannot be isolated from the CHM alone. This study exploits the spectral data to derive initial approximations of individual tree tops and consequently grow those regions based on the spectral constraints of the individual trees.

Cellular structure of lean hydrogen flames in microgravity

NASA Technical Reports Server (NTRS)

Patnaik, G.; Kailasanath, K.

1990-01-01

Detailed, time-dependent, two-dimensional numerical simulations of premixed laminar flames have been used to study the initiation and subsequent development of cellular structures in lean hydrogen-air flames. The model includes detailed hydrogen-oxygen combustion with 24 elementary reactions of eight reactive species and a nitrogen diluent, molecular diffusion of all species, thermal conduction, viscosity, and convection. This model has been used to study the nonlinear evolution of cellular flame structure and shows that cell splitting, as observed in experiments, can be predicted numerically for sufficiently reactive mixtures. The structures that evolved also resembled the cellular structures observed in experiments. The present study shows that the 'cell-split limit' postulated from experimental observations is an intrinsic property of the mixture and that external factors such as heat losses are not necessary to cause this limit.

Poliovirus Cell Entry: Common Structural Themes in Viral Cell Entry Pathways

PubMed Central

Hogle, James M.

2006-01-01

Structural studies of polio- and closely related viruses have provided a series of snapshots along their cell entry pathways. Based on the structures and related kinetic, biochemical, and genetic studies, we have proposed a model for the cell entry pathway for polio- and closely related viruses. In this model a maturation cleavage of a capsid protein precursor locks the virus in a metastable state, and the receptor acts like a transition-state catalyst to overcome an energy barrier and release the mature virion from the metastable state. This initiates a series of conformational changes that allow the virus to attach to membranes, form a pore, and finally release its RNA genome into the cytoplasm. This model has striking parallels with emerging models for the maturation and cell entry of more complex enveloped viruses such as influenza virus and HIV. PMID:12142481

The Social Anxiety and Depression Life Interference—24 Inventory: Classical and modern psychometric evaluations

PubMed Central

Berzins, Tiffany L.; Garcia, Antonio F.; Acosta, Melina; Osman, Augustine

2017-01-01

Two instrument validation studies broadened the research literature exploring the factor structure, internal consistency reliability, and concurrent validity of scores on the Social Anxiety and Depression Life Interference—24 Inventory (SADLI-24; Osman, Bagge, Freedenthal, Guiterrez, & Emmerich, 2011). Study 1 (N = 1065) was undertaken to concurrently appraise three competing factor models for the instrument: a unidimensional model, a two-factor oblique model and a bifactor model. The bifactor model provided the best fit to the study sample data. Study 2 (N = 220) extended the results from Study 1 with an investigation of the convergent and discriminant validity for the bifactor model of the SADLI-24 with multiple regression analyses and scale-level exploratory structural equation modeling. This project yields data that augments the initial instrument development investigations for the target measure. PMID:28781401

Prediction of the structure of fuel sprays in gas turbine combustors

NASA Technical Reports Server (NTRS)

Shuen, J. S.

1985-01-01

The structure of fuel sprays in a combustion chamber is theoretically investigated using computer models of current interest. Three representative spray models are considered: (1) a locally homogeneous flow (LHF) model, which assumes infinitely fast interphase transport rates; (2) a deterministic separated flow (DSF) model, which considers finite rates of interphase transport but ignores effects of droplet/turbulence interactions; and (3) a stochastic separated flow (SSF) model, which considers droplet/turbulence interactions using random sampling for turbulence properties in conjunction with random-walk computations for droplet motion and transport. Two flow conditions are studied to investigate the influence of swirl on droplet life histories and the effects of droplet/turbulence interactions on flow properties. Comparison of computed results with the experimental data show that general features of the flow structure can be predicted with reasonable accuracy using the two separated flow models. In contrast, the LHF model overpredicts the rate of development of the flow. While the SSF model provides better agreement with measurements than the DSF model, definitive evaluation of the significance of droplet/turbulence interaction is not achieved due to uncertainties in the spray initial conditions.

Delamination Modeling of Composites for Improved Crash Analysis

NASA Technical Reports Server (NTRS)

Fleming, David C.

1999-01-01

Finite element crash modeling of composite structures is limited by the inability of current commercial crash codes to accurately model delamination growth. Efforts are made to implement and assess delamination modeling techniques using a current finite element crash code, MSC/DYTRAN. Three methods are evaluated, including a straightforward method based on monitoring forces in elements or constraints representing an interface; a cohesive fracture model proposed in the literature; and the virtual crack closure technique commonly used in fracture mechanics. Results are compared with dynamic double cantilever beam test data from the literature. Examples show that it is possible to accurately model delamination propagation in this case. However, the computational demands required for accurate solution are great and reliable property data may not be available to support general crash modeling efforts. Additional examples are modeled including an impact-loaded beam, damage initiation in laminated crushing specimens, and a scaled aircraft subfloor structures in which composite sandwich structures are used as energy-absorbing elements. These examples illustrate some of the difficulties in modeling delamination as part of a finite element crash analysis.

LDRD final report :

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

Brost, Randolph C.; McLendon, William Clarence,

2013-01-01

Modeling geospatial information with semantic graphs enables search for sites of interest based on relationships between features, without requiring strong a priori models of feature shape or other intrinsic properties. Geospatial semantic graphs can be constructed from raw sensor data with suitable preprocessing to obtain a discretized representation. This report describes initial work toward extending geospatial semantic graphs to include temporal information, and initial results applying semantic graph techniques to SAR image data. We describe an efficient graph structure that includes geospatial and temporal information, which is designed to support simultaneous spatial and temporal search queries. We also report amore » preliminary implementation of feature recognition, semantic graph modeling, and graph search based on input SAR data. The report concludes with lessons learned and suggestions for future improvements.« less

2.5D transient electromagnetic inversion with OCCAM method

NASA Astrophysics Data System (ADS)

Li, R.; Hu, X.

2016-12-01

In the application of time-domain electromagnetic method (TEM), some multidimensional inversion schemes are applied for imaging in the past few decades to overcome great error produced by 1D model inversion when the subsurface structure is complex. The current mainstream multidimensional inversion for EM data, with the finite-difference time-domain (FDTD) forward method, mainly implemented by Nonlinear Conjugate Gradient (NLCG). But the convergence rate of NLCG heavily depends on Lagrange multiplier and maybe fail to converge. We use the OCCAM inversion method to avoid the weakness. OCCAM inversion is proven to be a more stable and reliable method to image the subsurface 2.5D electrical conductivity. Firstly, we simulate the 3D transient EM fields governed by Maxwell's equations with FDTD method. Secondly, we use the OCCAM inversion scheme with the appropriate objective error functional we established to image the 2.5D structure. And the data space OCCAM's inversion (DASOCC) strategy based on OCCAM scheme were given in this paper. The sensitivity matrix is calculated with the method of time-integrated back-propagated fields. Imaging result of example model shown in Fig. 1 have proven that the OCCAM scheme is an efficient inversion method for TEM with FDTD method. The processes of the inversion iterations have shown the great ability of convergence with few iterations. Summarizing the process of the imaging, we can make the following conclusions. Firstly, the 2.5D imaging in FDTD system with OCCAM inversion demonstrates that we could get desired imaging results for the resistivity structure in the homogeneous half-space. Secondly, the imaging results usually do not over-depend on the initial model, but the iteration times can be reduced distinctly if the background resistivity of initial model get close to the truthful model. So it is batter to set the initial model based on the other geologic information in the application. When the background resistivity fit the truthful model well, the imaging of anomalous body only need a few iteration steps. Finally, the speed of imaging vertical boundaries is slower than the speed of imaging the horizontal boundaries.

Developing an Information Resources Management Curriculum.

ERIC Educational Resources Information Center

Montie, Irene C.

1983-01-01

Discusses the development of an Information Resources Management (IRM) curriculum by the IRM Curriculum Advisory Committee established by the Graduate School, United States Department of Agriculture. Initial activities, models proposed for the program (standards, skills, users, operational), course selection, and structural proposals considered…

ESTIMATION OF CARBOXYLIC ACID ESTER HYDROLYSIS RATE CONSTANTS

EPA Science Inventory

SPARC chemical reactivity models were extended to calculate hydrolysis rate constants for carboxylic acid esters from molecular structure. The energy differences between the initial state and the transition state for a molecule of interest are factored into internal and external...

Energy Based Multiscale Modeling with Non-Periodic Boundary Conditions

DTIC Science & Technology

2013-05-13

below in Figure 8. At each incremental step in the analysis , the user material defined subroutine (UMAT) was utilized to perform the communication...initiation and modeling using XFEM. Appropriate localization schemes will be developed to allow for deformations conducive for crack opening...REFERENCES 1. Talreja R., 2006, “Damage analysis for structural integrity and durability of composite materials ,” Fatigue & Fracture of

Factor Structure of the Hare Psychopathy Checklist: Youth Version in German Female and Male Detainees and Community Adolescents

ERIC Educational Resources Information Center

Sevecke, Kathrin; Pukrop, Ralf; Kosson, David S.; Krischer, Maya K.

2009-01-01

Substantial evidence exists for 3- and 4-factor models of psychopathy underlying patterns of covariation among the items of the Psychopathy Checklist-Revised (PCL-R) in diverse adult samples. Although initial studies conducted with the Psychopathy Checklist: Youth Version (PCL:YV) indicated reasonable fit for these models in incarcerated male…

Every Child Is an Artist: Arts Education in Milwaukee and Insights from Other Cities

ERIC Educational Resources Information Center

Chapman, Anne; Henken, Rob

2014-01-01

In this report, a follow-up to the June 2013 report: "Community-Led Arts Education Models in the U.S.: Potential Lessons for Milwaukee", the authors use a case study approach to delve deeper into the underlying mechanics and structural factors of four successful models: Boston's BPS Arts Expansion Initiative, Dallas' Big Thought,…

Cyclic plasticity models and application in fatigue analysis

NASA Technical Reports Server (NTRS)

Kalev, I.

1981-01-01

An analytical procedure for prediction of the cyclic plasticity effects on both the structural fatigue life to crack initiation and the rate of crack growth is presented. The crack initiation criterion is based on the Coffin-Manson formulae extended for multiaxial stress state and for inclusion of the mean stress effect. This criterion is also applied for the accumulated damage ahead of the existing crack tip which is assumed to be related to the crack growth rate. Three cyclic plasticity models, based on the concept of combination of several yield surfaces, are employed for computing the crack growth rate of a crack plane stress panel under several cyclic loading conditions.

Development and Initial Validation of the Five-Factor Model Adolescent Personality Questionnaire (FFM-APQ).

PubMed

Rogers, Mary E; Glendon, A Ian

2018-01-01

This research reports on the 4-phase development of the 25-item Five-Factor Model Adolescent Personality Questionnaire (FFM-APQ). The purpose was to develop and determine initial evidence for validity of a brief adolescent personality inventory using a vocabulary that could be understood by adolescents up to 18 years old. Phase 1 (N = 48) consisted of item generation and expert (N = 5) review of items; Phase 2 (N = 179) involved item analyses; in Phase 3 (N = 496) exploratory factor analysis assessed the underlying structure; in Phase 4 (N = 405) confirmatory factor analyses resulted in a 25-item inventory with 5 subscales.

Ab initio structure determination and refinement of a scorpion protein toxin.

PubMed

Smith, G D; Blessing, R H; Ealick, S E; Fontecilla-Camps, J C; Hauptman, H A; Housset, D; Langs, D A; Miller, R

1997-09-01

The structure of toxin II from the scorpion Androctonus australis Hector has been determined ab initio by direct methods using SnB at 0.96 A resolution. For the purpose of this structure redetermination, undertaken as a test of the minimal function and the SnB program, the identity and sequence of the protein was withheld from part of the research team. A single solution obtained from 1 619 random atom trials was clearly revealed by the bimodal distribution of the final value of the minimal function associated with each individual trial. Five peptide fragments were identified from a conservative analysis of the initial E-map, and following several refinement cycles with X-PLOR, a model was built of the complete structure. At the end of the X-PLOR refinement, the sequence was compared with the published sequence and 57 of the 64 residues had been correctly identified. Two errors in sequence resulted from side chains with similar size while the rest of the errors were a result of severe disorder or high thermal motion in the side chains. Given the amino-acid sequence, it is estimated that the initial E-map could have produced a model containing 99% of all main-chain and 81% of side-chain atoms. The structure refinement was completed with PROFFT, including the contributions of protein H atoms, and converged at a residual of 0.158 for 30 609 data with F >or= 2sigma(F) in the resolution range 8.0-0.964 A. The final model consisted of 518 non-H protein atoms (36 disordered), 407 H atoms, and 129 water molecules (43 with occupancies less than unity). This total of 647 non-H atoms represents the largest light-atom structure solved to date.

Material Distribution Optimization for the Shell Aircraft Composite Structure

NASA Astrophysics Data System (ADS)

Shevtsov, S.; Zhilyaev, I.; Oganesyan, P.; Axenov, V.

2016-09-01

One of the main goal in aircraft structures designing isweight decreasing and stiffness increasing. Composite structures recently became popular in aircraft because of their mechanical properties and wide range of optimization possibilities.Weight distribution and lay-up are keys to creating lightweight stiff strictures. In this paperwe discuss optimization of specific structure that undergoes the non-uniform air pressure at the different flight conditions and reduce a level of noise caused by the airflowinduced vibrations at the constrained weight of the part. Initial model was created with CAD tool Siemens NX, finite element analysis and post processing were performed with COMSOL Multiphysicsr and MATLABr. Numerical solutions of the Reynolds averaged Navier-Stokes (RANS) equations supplemented by k-w turbulence model provide the spatial distributions of air pressure applied to the shell surface. At the formulation of optimization problem the global strain energy calculated within the optimized shell was assumed as the objective. Wall thickness has been changed using parametric approach by an initiation of auxiliary sphere with varied radius and coordinates of the center, which were the design variables. To avoid a local stress concentration, wall thickness increment was defined as smooth function on the shell surface dependent of auxiliary sphere position and size. Our study consists of multiple steps: CAD/CAE transformation of the model, determining wind pressure for different flow angles, optimizing wall thickness distribution for specific flow angles, designing a lay-up for optimal material distribution. The studied structure was improved in terms of maximum and average strain energy at the constrained expense ofweight growth. Developed methods and tools can be applied to wide range of shell-like structures made of multilayered quasi-isotropic laminates.

Crystal field analysis of the energy level structure of Cs2NaAlF6:Cr3+

NASA Astrophysics Data System (ADS)

Rudowicz, C.; Brik, M. G.; Avram, N. M.; Yeung, Y. Y.; Gnutek, P.

2006-06-01

An analysis of the energy level structure of Cr3+ ions in Cs2NaAlF6 crystal is performed using the exchange charge model (ECM) together with the crystal field analysis/microscopic spin Hamiltonian (CFA/MSH) computer package. Utilizing the crystal structure data, our approach enables modelling of the crystal field parameters (CFPs) and thus the energy level structure for Cr3+ ions at the two crystallographically inequivalent sites in Cs2NaAlF6. Using the ECM initial adjustment procedure, the CFPs are calculated in the crystallographic axis system centred at the Cr3+ ion at each site. Additionally the CFPs are also calculated using the superposition model (SPM). The ECM and SPM predicted CFP values match very well. Consideration of the symmetry aspects for the so-obtained CFP datasets reveals that the latter axis system matches the symmetry-adapted axis system related directly to the six Cr-F bonds well. Using the ECM predicted CFPs as an input for the CFA/MSH package, the complete energy level schemes are calculated for Cr3+ ions at the two sites. Comparison of the theoretical results with the experimental spectroscopic data yields satisfactory agreement. Our results confirm that the actual symmetry at both impurity sites I and II in the Cs2NaAlF6:Cr3+ system is trigonal D3d. The ECM predicted CFPs may be used as the initial (starting) parameters for simulations and fittings of the energy levels for Cr3+ ions in structurally similar hosts.

Spherical collapse and virialization in f ( T ) gravities

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

Lin, Rui-Hui; Zhai, Xiang-Hua; Li, Xin-Zhou, E-mail: 1000379711@smail.shnu.edu.cn, E-mail: zhaixh@shnu.edu.cn, E-mail: kychz@shnu.edu.cn

2017-03-01

Using the classical top-hat profile, we study the non-linear growth of spherically symmetric density perturbation and structure formation in f ( T ) gravities. In particular, three concrete models, which have been tested against the observation of large-scale evolution and linear perturbation of the universe in the cosmological scenario, are investigated in this framework, covering both minimal and nonminimal coupling cases of f ( T ) gravities. Moreover, we consider the virialization of the overdense region in the models after they detach from the background expanding universe and turn around to collapse. We find that there are constraints in themore » magnitude and occurring epoch of the initial perturbation. The existence of these constraints indicates that a perturbation that is too weak or occurs too late will not be able to stop the expanding of the overdense region. The illustration of the evolution of the perturbation shows that in f ( T ) gravities, the initial perturbation within the constraints can eventually lead to clustering and form structure. The evolution also shows that nonminimal coupling models collapse slower than the minimal coupling one.« less

The shadow map: a general contact definition for capturing the dynamics of biomolecular folding and function.

PubMed

Noel, Jeffrey K; Whitford, Paul C; Onuchic, José N

2012-07-26

Structure-based models (SBMs) are simplified models of the biomolecular dynamics that arise from funneled energy landscapes. We recently introduced an all-atom SBM that explicitly represents the atomic geometry of a biomolecule. While this initial study showed the robustness of the all-atom SBM Hamiltonian to changes in many of the energetic parameters, an important aspect, which has not been explored previously, is the definition of native interactions. In this study, we propose a general definition for generating atomically grained contact maps called "Shadow". The Shadow algorithm initially considers all atoms within a cutoff distance and then, controlled by a screening parameter, discards the occluded contacts. We show that this choice of contact map is not only well behaved for protein folding, since it produces consistently cooperative folding behavior in SBMs but also desirable for exploring the dynamics of macromolecular assemblies since, it distributes energy similarly between RNAs and proteins despite their disparate internal packing. All-atom structure-based models employing Shadow contact maps provide a general framework for exploring the geometrical features of biomolecules, especially the connections between folding and function.

Computational and Experimental Fluid-Structure Interaction Analysis of a High-Lift Wing with a Slat-Cove Filler for Noise Reduction

NASA Technical Reports Server (NTRS)

Scholten, William D.; Patterson, Ryan D.; Hartl, Darren J.; Strganac, Thomas W.; Chapelon, Quentin H. C.; Turner, Travis

2017-01-01

Airframe noise is a significant component of overall noise produced by transport aircraft during landing and approach (low speed maneuvers). A significant source for this noise is the cove of the leading-edge slat. The slat-cove filler (SCF) has been shown to be effective at mitigating slat noise. The objective of this work is to understand the fluid-structure interaction (FSI) behavior of a superelastic shape memory alloy (SMA) SCF in flow using both computational and physical models of a high-lift wing. Initial understanding of flow around the SCF and wing is obtained using computational fluid dynamics (CFD) analysis at various angles of attack. A framework compatible with an SMA constitutive model (implemented as a user material subroutine) is used to perform FSI analysis for multiple flow and configuration cases. A scaled physical model of the high-lift wing is constructed and tested in the Texas A&M 3 ft-by-4-foot wind tunnel. Initial validation of both CFD and FSI analysis is conducted by comparing lift, drag and pressure distributions with experimental results.

Extended Kalman filtering for the detection of damage in linear mechanical structures

NASA Astrophysics Data System (ADS)

Liu, X.; Escamilla-Ambrosio, P. J.; Lieven, N. A. J.

2009-09-01

This paper addresses the problem of assessing the location and extent of damage in a vibrating structure by means of vibration measurements. Frequency domain identification methods (e.g. finite element model updating) have been widely used in this area while time domain methods such as the extended Kalman filter (EKF) method, are more sparsely represented. The difficulty of applying EKF in mechanical system damage identification and localisation lies in: the high computational cost, the dependence of estimation results on the initial estimation error covariance matrix P(0), the initial value of parameters to be estimated, and on the statistics of measurement noise R and process noise Q. To resolve these problems in the EKF, a multiple model adaptive estimator consisting of a bank of EKF in modal domain was designed, each filter in the bank is based on different P(0). The algorithm was iterated by using the weighted global iteration method. A fuzzy logic model was incorporated in each filter to estimate the variance of the measurement noise R. The application of the method is illustrated by simulated and real examples.

A climatology and preliminary investigation of predictability of pristine nocturnal convective initiation in the central United States

NASA Astrophysics Data System (ADS)

Stelten, Sean; Gallus, William

2017-04-01

The prediction of convective initiation remains a challenge to forecasters in the central United States, especially for elevated events at night. This study examines a subset of 287 nocturnal elevated convective initiation events that occurred without direct influence from surface boundaries or pre-existing convection over a four-month period during the summer of 2015 (May, June, July, and August). Events were first classified into one of four types based on apparent formation mechanisms and location relative to any low-level jet. A climatology of each of the four types was performed focusing on general spatial tendencies over the central United States and initiation timing trends. Additionally, analysis of initiation elevation was performed. Simulations from five convection-allowing models available during the Plains Elevated Convection At Night (PECAN) field campaign, along with four versions of a 4km horizontal grid spacing Weather Research and Forecasting (WRF) model using different planetary boundary layer (PBL) parameterizations, were used to examine predictability of these types of convective initiation. The climatology revealed a dual-peak pattern for initiation timing with one peak near 0400 UTC and another 0700 UTC, and it was found that the dual peak structure was present for all four types of events, suggesting that the evolution of the low-level jet was not directly responsible for the twin peaks. Subtle differences in location and elevation of the initiation for the different types were identified. The convection-allowing models run during the PECAN project were found to be more deficient with location than timing. Threat scores typically averaged around 0.3 for the models, with false alarm ratios and hit rates both averaging around 0.5 to 0.6 for the various models. Initiation occurring within the low-level jet but far from a surface front was the one type that was occasionally missed by all five models examined. Once case for each of the four types was then simulated with four different configurations of a 4 km horizontal grid spacing WRF model. These WRF runs showed similar location errors and problems with initiating convection at a lower altitude than observed as was found from the simulations performed during PECAN. Three of the four PBL schemes behaved similarly, but one, the ACM2, was often an outlier, failing to indicate the convective initiation.

Improving RNA nearest neighbor parameters for helices by going beyond the two-state model.

PubMed

Spasic, Aleksandar; Berger, Kyle D; Chen, Jonathan L; Seetin, Matthew G; Turner, Douglas H; Mathews, David H

2018-06-01

RNA folding free energy change nearest neighbor parameters are widely used to predict folding stabilities of secondary structures. They were determined by linear regression to datasets of optical melting experiments on small model systems. Traditionally, the optical melting experiments are analyzed assuming a two-state model, i.e. a structure is either complete or denatured. Experimental evidence, however, shows that structures exist in an ensemble of conformations. Partition functions calculated with existing nearest neighbor parameters predict that secondary structures can be partially denatured, which also directly conflicts with the two-state model. Here, a new approach for determining RNA nearest neighbor parameters is presented. Available optical melting data for 34 Watson-Crick helices were fit directly to a partition function model that allows an ensemble of conformations. Fitting parameters were the enthalpy and entropy changes for helix initiation, terminal AU pairs, stacks of Watson-Crick pairs and disordered internal loops. The resulting set of nearest neighbor parameters shows a 38.5% improvement in the sum of residuals in fitting the experimental melting curves compared to the current literature set.

Reduced Fragment Diversity for Alpha and Alpha-Beta Protein Structure Prediction using Rosetta.

PubMed

Abbass, Jad; Nebel, Jean-Christophe

2017-01-01

Protein structure prediction is considered a main challenge in computational biology. The biannual international competition, Critical Assessment of protein Structure Prediction (CASP), has shown in its eleventh experiment that free modelling target predictions are still beyond reliable accuracy, therefore, much effort should be made to improve ab initio methods. Arguably, Rosetta is considered as the most competitive method when it comes to targets with no homologues. Relying on fragments of length 9 and 3 from known structures, Rosetta creates putative structures by assembling candidate fragments. Generally, the structure with the lowest energy score, also known as first model, is chosen to be the "predicted one". A thorough study has been conducted on the role and diversity of 3-mers involved in Rosetta's model "refinement" phase. Usage of the standard number of 3-mers - i.e. 200 - has been shown to degrade alpha and alpha-beta protein conformations initially achieved by assembling 9-mers. Therefore, a new prediction pipeline is proposed for Rosetta where the "refinement" phase is customised according to a target's structural class prediction. Over 8% improvement in terms of first model structure accuracy is reported for alpha and alpha-beta classes when decreasing the number of 3- mers. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

NASA Langley developments in response calculations needed for failure and life prediction

NASA Technical Reports Server (NTRS)

Housner, Jerrold M.

1993-01-01

NASA Langley developments in response calculations needed for failure and life predictions are discussed. Topics covered include: structural failure analysis in concurrent engineering; accuracy of independent regional modeling demonstrated on classical example; functional interface method accurately joins incompatible finite element models; interface method for insertion of local detail modeling extended to curve pressurized fuselage window panel; interface concept for joining structural regions; motivation for coupled 2D-3D analysis; compression panel with discontinuous stiffener coupled 2D-3D model and axial surface strains at the middle of the hat stiffener; use of adaptive refinement with multiple methods; adaptive mesh refinement; and studies on quantity effect of bow-type initial imperfections on reliability of stiffened panels.

Interpretive Structural Model of Key Performance Indicators for Sustainable Maintenance Evaluatian in Rubber Industry

NASA Astrophysics Data System (ADS)

Amrina, E.; Yulianto, A.

2018-03-01

Sustainable maintenance is a new challenge for manufacturing companies to realize sustainable development. In this paper, an interpretive structural model is developed to evaluate sustainable maintenance in the rubber industry. The initial key performance indicators (KPIs) is identified and derived from literature and then validated by academic and industry experts. As a result, three factors of economic, social, and environmental dividing into a total of thirteen indicators are proposed as the KPIs for sustainable maintenance evaluation in rubber industry. Interpretive structural modeling (ISM) methodology is applied to develop a network structure model of the KPIs consisting of three levels. The results show the economic factor is regarded as the basic factor, the social factor as the intermediate factor, while the environmental factor indicated to be the leading factor. Two indicators of social factor i.e. labor relationship, and training and education have both high driver and dependence power, thus categorized as the unstable indicators which need further attention. All the indicators of environmental factor and one indicator of social factor are indicated as the most influencing indicator. The interpretive structural model hoped can aid the rubber companies in evaluating sustainable maintenance performance.

Comprehensive Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 3. Relating Solution-Phase to Gas-Phase Structures.

PubMed

Kondalaji, Samaneh Ghassabi; Khakinejad, Mahdiar; Valentine, Stephen J

2018-06-01

Molecular dynamics (MD) simulations have been utilized to study peptide ion conformer establishment during the electrospray process. An explicit water model is used for nanodroplets containing a model peptide and hydronium ions. Simulations are conducted at 300 K for two different peptide ion charge configurations and for droplets containing varying numbers of hydronium ions. For all conditions, modeling has been performed until production of the gas-phase ions and the resultant conformers have been compared to proposed gas-phase structures. The latter species were obtained from previous studies in which in silico candidate structures were filtered according to ion mobility and hydrogen-deuterium exchange (HDX) reactivity matches. Results from the present study present three key findings namely (1) the evidence from ion production modeling supports previous structure refinement studies based on mobility and HDX reactivity matching, (2) the modeling of the electrospray process is significantly improved by utilizing initial droplets existing below but close to the calculated Rayleigh limit, and (3) peptide ions in the nanodroplets sample significantly different conformers than those in the bulk solution due to altered physicochemical properties of the solvent. Graphical Abstract ᅟ.

Model of carbon nanofiber internal structure formation and instability of catalytic growth interface

NASA Astrophysics Data System (ADS)

Merkulov, I. A.; Merkulov, V. I.; Melechko, A. V.; Klein, K. L.; Lowndes, D. H.; Simpson, M. L.

2007-07-01

It is well known that the internal structure determines the properties of carbon nanotubes and carbon nanofibers. However, a fundamental understanding of the processes that drive structure formation is missing, hindering the development of controlled synthesis strategies. Here we use theoretical calculations to explore the time evolution of the shape of the interface between the catalyst nanoparticle and its associated graphitic nanofiber at the initial stages of growth. This phenomenological description of the behavior of the catalyst nanoparticle-graphite interface constructed with model parameters provides new understanding of the mechanisms that control the internal structure of carbon nanofibers. We show that if the magnitude of the interface curvature exceeds a critical value κcrit , the interface loses stability and a cavity forms in the center of the nanofiber.

Shock initiation of 2,4-dinitroimidazole (2,4-DNI)

NASA Astrophysics Data System (ADS)

Urtiew, P. A.; Tarver, C. M.; Simpson, R. L.

1996-05-01

The shock sensitivity of the pressed solid explosive 2,4-dinitroimidazole (2,4-DNI) was determined using the embedded manganin pressure gauge technique. At an initial shock pressure of 2 GPa, several microseconds were required before any exothermic reaction was observed. At 4 GPa, 2,4-DNI reacted more rapidly but did not transition to detonation at the 12 mm deep gauge position. At 6 GPa, detonation occurred in less than 6 mm of shock propagation. Thus, 2,4-DNI is more shock sensitive than TATB-based explosives but is considerably less shock sensitive than HMX-based explosives. An Ignition and Growth reactive flow model for 2,4-DNI based on these gauge records showed that 2,4-DNI exhibits shock initiation characteristics similar to TATB but reacts faster. The chemical structure of 2,4-DNI suggests that it may exhibit thermal decomposition reactions similar to nitroguanine and explosives with similar ring structures, such as ANTA and NTO.

Ceftaroline fosamil use in hospitalized patients with acute bacterial skin and skin structure infections: Budget impact analysis from a hospital perspective.

PubMed

Huang, Xingyue; Beresford, Eric; Lodise, Thomas; Friedland, H David

2013-06-15

The budgetary impact of adding ceftaroline fosamil to a hospital formulary for the treatment of acute bacterial skin and skin structure infections (ABSSSIs) was evaluated. A three-year hospital budget impact model was constructed with three initial treatment options for ABSSSIs: ceftaroline fosamil, vancomycin plus aztreonam, and other vancomycin-containing regimens. The target population was hospitalized adult patients with an ABSSSI. Clinical cure rates with initial treatment were assumed to be similar to those from ceftaroline fosamil clinical trials. Patients who did not respond to initial treatment were assumed to be treated successfully with second-line antimicrobial therapy. Length of stay and cost per hospital day (by success or failure with initial treatment) were estimated based on a large database from more than 100 U.S. hospitals. Other model inputs included the annual number of ABSSSI admissions, projected annual case growth rate, proportion of ABSSSI target population receiving vancomycin-containing regimen, expected proportion of ABSSSI target population to be treated with ceftaroline fosamil, drug acquisition cost, cost of antibiotic administration, and cost of vancomycin monitoring. Sensitivity analysis using 95% confidence limits of clinical cure rates was also performed. The estimated total cost of care for treating a patient with an ABSSSI was $395 lower with ceftaroline fosamil ($15,087 versus $15,482) compared with vancomycin plus aztreonam and $72 lower ($15,087 versus $15,159) compared with other vancomycin-containing regimens. Model estimates indicated that adding ceftaroline fosamil to the hospital formulary would not have a negative effect on a hospital's budget for ABSSSI treatment.

Genetic approach to reconstruct complex regional geological setting of the Baltic basin in 3D geological model

NASA Astrophysics Data System (ADS)

Popovs, K.; Saks, T.; Ukass, J.; Jatnieks, J.

2012-04-01

Interpretation of geological structures in 3D geological models is a relatively new research topic that is already standardized in many geological branches. Due to its wide practical application, these models are indispensable and become one of the dominant interpretation methods in reducing geological uncertainties in many geology fields. Traditionally, geological concepts complement quantitative as much as qualitative data to obtain a model deemed acceptable, however, available data very often is insufficient and modeling methods primarily focus on spatial data but geological history usually is mostly neglected for the modeling of large sedimentary basins. A need to better integrate the long and often complex geological history and geological knowledge into modeling procedure is very acute to gain geological insight and improve the quality of geological models. During this research, 3D geological model of the Baltic basin (BB) was created. Because of its complex regional geological setting - wide range of the data sources with multiple scales, resolution and density as well as its various source formats, the study area provides a challenge for the 3D geological modeling. In order to create 3D regional geometrical model for the study area algorithmic genetic approach for model geometry reconstruction was applied. The genetic approach is based on the assumption that post-depositional deformation produce no significant change in sedimentary strata volume, assuming that the strata thickness and its length in a cross sectional plane remains unchanged except as a result of erosion. Assuming that the tectonic deformation occurred in sequential cycles and subsequent tectonic stage strata is separated by regional unconformity as is the case of the BB, there is an opportunity for algorithmic approach in reconstructing these conditions by sequentially reconstructing the layer original thickness. Layer thicknesses were sliced along fault lines, where applicable layer thickness was adjusted by taking into account amount of erosion by the presence of the regional unconformities. Borehole data and structural maps of some surfaces were used in creating geological model of the BB. Used approach allowed creating geologically sound geometric model. At first borehole logs were used to reconstruct initial thicknesses of different strata in every tectonic stage, where topography of each strata was obtained sequentially summing thickness to the initial reference surface from structural maps. Thereby each layer reflects the topography and amount of slip along the fault of the overlying layer. Overlying tectonic cycle sequence is implemented into the model structure by using unconformity surface as an initial reference surface. Applied techniques made possible reliably reconstructing and predicting in areas of sparse data layer surface geometry, its thickness distribution and evaluating displacements along the fault planes. Overall results indicate that the used approach has a good potential in development of regional geological models for the sedimentary basins and is valid for spatial interpretation of geological structures, subordinating this process to geological evolution prerequisites. This study is supported by the European Social Fund project No. 2009/0212/1DP/1.1.1.2.0/09/APIA/VIAA/060.

A Structural Evaluation of a Large-Scale Quasi-Experimental Microfinance Initiative.

PubMed

Kaboski, Joseph P; Townsend, Robert M

2011-09-01

This paper uses a structural model to understand, predict, and evaluate the impact of an exogenous microcredit intervention program, the Thai Million Baht Village Fund program. We model household decisions in the face of borrowing constraints, income uncertainty, and high-yield indivisible investment opportunities. After estimation of parameters using pre-program data, we evaluate the model's ability to predict and interpret the impact of the village fund intervention. Simulations from the model mirror the data in yielding a greater increase in consumption than credit, which is interpreted as evidence of credit constraints. A cost-benefit analysis using the model indicates that some households value the program much more than its per household cost, but overall the program costs 20 percent more than the sum of these benefits.

Bayesian Treatment of Uncertainty in Environmental Modeling: Optimization, Sampling and Data Assimilation Using the DREAM Software Package

NASA Astrophysics Data System (ADS)

Vrugt, J. A.

2012-12-01

In the past decade much progress has been made in the treatment of uncertainty in earth systems modeling. Whereas initial approaches has focused mostly on quantification of parameter and predictive uncertainty, recent methods attempt to disentangle the effects of parameter, forcing (input) data, model structural and calibration data errors. In this talk I will highlight some of our recent work involving theory, concepts and applications of Bayesian parameter and/or state estimation. In particular, new methods for sequential Monte Carlo (SMC) and Markov Chain Monte Carlo (MCMC) simulation will be presented with emphasis on massively parallel distributed computing and quantification of model structural errors. The theoretical and numerical developments will be illustrated using model-data synthesis problems in hydrology, hydrogeology and geophysics.

Representing soil moisture - precipitation feedbacks in the Sahel: spatial scale and parameterisation

NASA Astrophysics Data System (ADS)

Taylor, C.; Birch, C.; Parker, D.; Guichard, F.; Nikulin, G.; Dixon, N.

2013-12-01

Land surface properties influence the life cycle of convective systems across West Africa via space-time variability in sensible and latent heat fluxes. Previous observational and modelling studies have shown that areas with strong mesoscale variability in vegetation cover or soil moisture induce coherent structures in the daytime planetary boundary layer. In particular, horizontal gradients in sensible heat flux can induce convergence zones which favour the initiation of deep convection. A recent study based on satellite data (Taylor et al. 2011), illustrated the climatological importance of soil moisture gradients in the initiation of long-lived Mesoscale Convective Systems (MCS) in the Sahel. Here we provide a unique assessment of how models of different spatial resolutions represent soil moisture - precipitation feedbacks in the region, and compare their behaviour to observations. Specifically we examine whether the inability of large-scale models to capture the observed preference for afternoon rain over drier soil in semi-arid regions [Taylor et al., 2012] is due to inadequate spatial resolution and/or systematic bias in convective parameterisations. Firstly, we use a convection-permitting simulation at 4km resolution to explore the underlying mechanisms responsible for soil moisture controls on daytime convective initiation in the Sahel. The model reproduces very similar spatial structure as the observations in terms of antecedent soil moisture in the vicinity of a large sample of convective initiations. We then examine how this same model, run at coarser resolution, simulates the feedback of soil moisture on daily rainfall. In particular we examine the impact of switching on the convective parameterisation on rainfall persistence, and compare the findings with 10 regional climate models (RCMs). Finally, we quantify the impact of the feedback on dry-spell return times using a simple statistical model. The results highlight important weaknesses in convective parameterisations which are likely to impact land surface sensitivity studies and hydroclimatic variability on certain time and space scales. Taylor, C.M., Gounou, A., Guichard, F., Harris, P.P., Ellis, R.J.,Couvreux, F., and M. De Kauwe. 2011, Frequency of Sahelian storm initiation enhanced over mesoscale soil-moisture patterns, Nature Geoscience, 4, 430-433, doi:10.1038/ngeo1173 Taylor, C.M., de Jeu, R.A.M., Guichard, F., Harris, P.P, and W.A. Dorigo. 2012, Afternoon rain more likely over drier soils, Nature, 489, 423-426, doi:10.1038/nature11377

EVOLUTIONARY MODELS OF SUPER-EARTHS AND MINI-NEPTUNES INCORPORATING COOLING AND MASS LOSS

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

Howe, Alex R.; Burrows, Adam, E-mail: arhowe@astro.princeton.edu, E-mail: burrows@astro.princeton.edu

We construct models of the structural evolution of super-Earth- and mini-Neptune-type exoplanets with H{sub 2}–He envelopes, incorporating radiative cooling and XUV-driven mass loss. We conduct a parameter study of these models, focusing on initial mass, radius, and envelope mass fractions, as well as orbital distance, metallicity, and the specific prescription for mass loss. From these calculations, we investigate how the observed masses and radii of exoplanets today relate to the distribution of their initial conditions. Orbital distance and the initial envelope mass fraction are the most important factors determining planetary evolution, particularly radius evolution. Initial mass also becomes important belowmore » a “turnoff mass,” which varies with orbital distance, with mass–radius curves being approximately flat for higher masses. Initial radius is the least important parameter we study, with very little difference between the hot start and cold start limits after an age of 100 Myr. Model sets with no mass loss fail to produce results consistent with observations, but a plausible range of mass-loss scenarios is allowed. In addition, we present scenarios for the formation of the Kepler-11 planets. Our best fit to observations of Kepler-11b and Kepler-11c involves formation beyond the snow line, after which they moved inward, circularized, and underwent a reduced degree of mass loss.« less

Mechanical Controls on Halokinesis in Layered Evaporite Sequences: Insights from 2D Geomechanical Forward Models

NASA Astrophysics Data System (ADS)

Goteti, Rajesh; Agar, Susan M.; Brown, John P.; Ball, Philip; Zuhlke, Rainer

2017-04-01

Mechanical stratification in LES (Layered Evaporate Sequences) can have a distinct impact on structural and depositional styles in rifted margin salt tectonics. The bulk mechanical response of an LES under geological loading is dependent, among other factors, on the relative proportions of salt and sediment, salt mobility and sedimentation rate. To assess the interactions among the aforementioned factors in a physically consistent manner, we present 2D, large-strain finite element models of an LES salt minibasin and diapirs. Loading from the deposition of alternating salt and sediment layers (i.e., LES), gravity and a prescribed geothermal gradient provide the driving force for halokinesis in the models. To accurately capture the mechanical impact of stratification within the modeled LES, salt is assigned a temperature-dependent visco-plastic rheology, whereas the sediments are assigned a non-associative cap-plasticity model that supports both compaction and shear localization. Perturbations in the initial salt-sediment interface are used to initiate the salt diapirs. Model results suggest that active diapirism in the basal halite layer initiates when the pressure at the base of the incipient salt diapir exceeds that beneath the minibasin. Vertical growth of the diapir is also accompanied by its lateral expansion at higher structural levels where it preferentially intrudes the adjacent pre- and syn-kinematic salt layers. This pressure pumping of deeper salt into shallow salt layers, can result in rapid thickness changes between successive sediment layers within the LES. Caution needs to be exercised as such thickness changes observed in seismic images may not be entirely due to the shifting of depocenters but also due to the lateral pumping of salt within the LES. The presence of salt layers at multiple structural levels decouples the deformation between successive clastic layers resulting in disharmomic folding with contrasting strain histories in the sedimentary stringers. A significant proportion of the bulk deviatoric strain is preferentially partitioned into the salt layers. Effective plastic shear strains within the sediment stringers generally remain low in the minibasin but can be significantly higher with attendant intense folding near the diapirs. In non-LES systems, the shape of a salt diapir is often used as indicator of relative rates of salt supply and sedimentation over geological time. However our models suggest that this rule-of-thumb may not apply in LES where the shape of the salt diapir is a function of the mechanical properties of the salt layers at various structural levels in addition to the relative rates of salt supply and sedimentation. Imaging challenges in LES may preclude placing strong constraints on structural timing based on interpretation of interfaces between the stringers and the salt diapir. In such situations, geomechanical forward modeling can be a useful tool in placing physics-based quantitative constraints on the timing of LES structures.

Micromechanical models of delamination in aluminum-lithium alloys

NASA Astrophysics Data System (ADS)

Messner, Mark Christian

Aluminum lithium (Al-Li) alloys are lighter, stiffer, and tougher than conventional aerospace aluminum alloys. Replacing conventional aluminums with Al-Li could substantially decrease the weight and cost of aerospace structures. However, Al-Li alloys often fracture intergranularly via a mechanism called delamination cracking. While secondary delamination cracks can improve the effective toughness of a component, no current model accurately predicts the initiation and growth of intergranular cracks. Since simulations cannot incorporate delamination into a structural model, designers cannot quantify the effect of delamination cracking on a particular component. This uncertainty limits the application of Al-Li alloys. Previous experiments identify microstructural features linked to delamination. Fractography of failed surfaces indicates plastic void growth triggers intergranular failure. Furthermore, certain types of soft/stiff grain boundaries tend to localize void growth and nucleate delamination cracks. This dissertation develops a mechanism for the initiation of delamination on the microscale that accounts for these experimental observations. Microscale simulations of grain boundaries near a long primary crack explore the delamination mechanism on the mesoscale. In these simulations, a physically-based crystal plasticity (CP) model represents the constitutive response of individual grains. This CP model incorporates plastic voriticity correction terms into a standard objective stress rate integration, to accurately account for the kinematics of lattice deformation. The CP model implements slip system hardening with a modular approach to facilitate quick testing and calibration of different theories of hardening. The microscale models reveal soft/stiff grain boundaries develop elevated mean stress and plastic strain as a consequence of the mechanics of the interface. These elevated stresses and strain drive plastic void growth. The results indicate plastic void growth localizes to the grain boundaries even without the presence of material defects, such as precipitate free zones. Microscale simulations also explain the strong T-stress effect often observed in experimental fracture tests on Al-Li alloys. Finally, this dissertation develops a multiscale model of intergranular damage that incorporates the results of the microscale CP simulations. The multiscale model represents the mechanics of microscale deformation near grain boundaries with a simplified compatibility/equilibrium method. The intergranular stresses and strains from the simplified interface model drive a microscale damage index based on the physics of plastic void growth. Finally, a mesh-size independent scheme homogenizes damage on many grain boundaries into a macroscale damage index and projects the damage index to fail a plane of a macroscale structural model. The multiscale damage model, applied to 2195 Al-Li, successfully predicts delamination crack growth in a variety of standard experimental test configurations. The model correctly represents the microscale physics of delamination initiation and growth; after calibration to experimental data it can reliably predict the growth of delamination cracks in a component with any material configuration and loading. Therefore, the multiscale damage model forms the basis of a simulation method that allows designers to predict the development and net effect of delamination cracking in a structural model -- facilitating the application of lightweight Al-Li alloys in high-performance aerospace structures.

Modeling human mobility responses to the large-scale spreading of infectious diseases.

PubMed

Meloni, Sandro; Perra, Nicola; Arenas, Alex; Gómez, Sergio; Moreno, Yamir; Vespignani, Alessandro

2011-01-01

Current modeling of infectious diseases allows for the study of realistic scenarios that include population heterogeneity, social structures, and mobility processes down to the individual level. The advances in the realism of epidemic description call for the explicit modeling of individual behavioral responses to the presence of disease within modeling frameworks. Here we formulate and analyze a metapopulation model that incorporates several scenarios of self-initiated behavioral changes into the mobility patterns of individuals. We find that prevalence-based travel limitations do not alter the epidemic invasion threshold. Strikingly, we observe in both synthetic and data-driven numerical simulations that when travelers decide to avoid locations with high levels of prevalence, this self-initiated behavioral change may enhance disease spreading. Our results point out that the real-time availability of information on the disease and the ensuing behavioral changes in the population may produce a negative impact on disease containment and mitigation.

Calibration of a flexible measurement system based on industrial articulated robot and structured light sensor

NASA Astrophysics Data System (ADS)

Mu, Nan; Wang, Kun; Xie, Zexiao; Ren, Ping

2017-05-01

To realize online rapid measurement for complex workpieces, a flexible measurement system based on an articulated industrial robot with a structured light sensor mounted on the end-effector is developed. A method for calibrating the system parameters is proposed in which the hand-eye transformation parameters and the robot kinematic parameters are synthesized in the calibration process. An initial hand-eye calibration is first performed using a standard sphere as the calibration target. By applying the modified complete and parametrically continuous method, we establish a synthesized kinematic model that combines the initial hand-eye transformation and distal link parameters as a whole with the sensor coordinate system as the tool frame. According to the synthesized kinematic model, an error model is constructed based on spheres' center-to-center distance errors. Consequently, the error model parameters can be identified in a calibration experiment using a three-standard-sphere target. Furthermore, the redundancy of error model parameters is eliminated to ensure the accuracy and robustness of the parameter identification. Calibration and measurement experiments are carried out based on an ER3A-C60 robot. The experimental results show that the proposed calibration method enjoys high measurement accuracy, and this efficient and flexible system is suitable for online measurement in industrial scenes.

Kotai Antibody Builder: automated high-resolution structural modeling of antibodies.

PubMed

Yamashita, Kazuo; Ikeda, Kazuyoshi; Amada, Karlou; Liang, Shide; Tsuchiya, Yuko; Nakamura, Haruki; Shirai, Hiroki; Standley, Daron M

2014-11-15

Kotai Antibody Builder is a Web service for tertiary structural modeling of antibody variable regions. It consists of three main steps: hybrid template selection by sequence alignment and canonical rules, 3D rendering of alignments and CDR-H3 loop modeling. For the last step, in addition to rule-based heuristics used to build the initial model, a refinement option is available that uses fragment assembly followed by knowledge-based scoring. Using targets from the Second Antibody Modeling Assessment, we demonstrate that Kotai Antibody Builder generates models with an overall accuracy equal to that of the best-performing semi-automated predictors using expert knowledge. Kotai Antibody Builder is available at http://kotaiab.org standley@ifrec.osaka-u.ac.jp. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Impact of model structure on flow simulation and hydrological realism: from a lumped to a semi-distributed approach

NASA Astrophysics Data System (ADS)

Garavaglia, Federico; Le Lay, Matthieu; Gottardi, Fréderic; Garçon, Rémy; Gailhard, Joël; Paquet, Emmanuel; Mathevet, Thibault

2017-08-01

Model intercomparison experiments are widely used to investigate and improve hydrological model performance. However, a study based only on runoff simulation is not sufficient to discriminate between different model structures. Hence, there is a need to improve hydrological models for specific streamflow signatures (e.g., low and high flow) and multi-variable predictions (e.g., soil moisture, snow and groundwater). This study assesses the impact of model structure on flow simulation and hydrological realism using three versions of a hydrological model called MORDOR: the historical lumped structure and a revisited formulation available in both lumped and semi-distributed structures. In particular, the main goal of this paper is to investigate the relative impact of model equations and spatial discretization on flow simulation, snowpack representation and evapotranspiration estimation. Comparison of the models is based on an extensive dataset composed of 50 catchments located in French mountainous regions. The evaluation framework is founded on a multi-criterion split-sample strategy. All models were calibrated using an automatic optimization method based on an efficient genetic algorithm. The evaluation framework is enriched by the assessment of snow and evapotranspiration modeling against in situ and satellite data. The results showed that the new model formulations perform significantly better than the initial one in terms of the various streamflow signatures, snow and evapotranspiration predictions. The semi-distributed approach provides better calibration-validation performance for the snow cover area, snow water equivalent and runoff simulation, especially for nival catchments.

Automated antibody structure prediction using Accelrys tools: Results and best practices

PubMed Central

Fasnacht, Marc; Butenhof, Ken; Goupil-Lamy, Anne; Hernandez-Guzman, Francisco; Huang, Hongwei; Yan, Lisa

2014-01-01

We describe the methodology and results from our participation in the second Antibody Modeling Assessment experiment. During the experiment we predicted the structure of eleven unpublished antibody Fv fragments. Our prediction methods centered on template-based modeling; potential templates were selected from an antibody database based on their sequence similarity to the target in the framework regions. Depending on the quality of the templates, we constructed models of the antibody framework regions either using a single, chimeric or multiple template approach. The hypervariable loop regions in the initial models were rebuilt by grafting the corresponding regions from suitable templates onto the model. For the H3 loop region, we further refined models using ab initio methods. The final models were subjected to constrained energy minimization to resolve severe local structural problems. The analysis of the models submitted show that Accelrys tools allow for the construction of quite accurate models for the framework and the canonical CDR regions, with RMSDs to the X-ray structure on average below 1 Å for most of these regions. The results show that accurate prediction of the H3 hypervariable loops remains a challenge. Furthermore, model quality assessment of the submitted models show that the models are of quite high quality, with local geometry assessment scores similar to that of the target X-ray structures. Proteins 2014; 82:1583–1598. © 2014 The Authors. Proteins published by Wiley Periodicals, Inc. PMID:24833271

A structural model of polyglutamine determined from a host-guest method combining experiments and landscape theory.

PubMed

Finke, John M; Cheung, Margaret S; Onuchic, José N

2004-09-01

Modeling the structure of natively disordered peptides has proved difficult due to the lack of structural information on these peptides. In this work, we use a novel application of the host-guest method, combining folding theory with experiments, to model the structure of natively disordered polyglutamine peptides. Initially, a minimalist molecular model (C(alpha)C(beta)) of CI2 is developed with a structurally based potential and captures many of the folding properties of CI2 determined from experiments. Next, polyglutamine "guest" inserts of increasing length are introduced into the CI2 "host" model and the polyglutamine is modeled to match the resultant change in CI2 thermodynamic stability between simulations and experiments. The polyglutamine model that best mimics the experimental changes in CI2 thermodynamic stability has 1), a beta-strand dihedral preference and 2), an attractive energy between polyglutamine atoms 0.75-times the attractive energy between the CI2 host Go-contacts. When free-energy differences in the CI2 host-guest system are correctly modeled at varying lengths of polyglutamine guest inserts, the kinetic folding rates and structural perturbation of these CI2 insert mutants are also correctly captured in simulations without any additional parameter adjustment. In agreement with experiments, the residues showing structural perturbation are located in the immediate vicinity of the loop insert. The simulated polyglutamine loop insert predominantly adopts extended random coil conformations, a structural model consistent with low resolution experimental methods. The agreement between simulation and experimental CI2 folding rates, CI2 structural perturbation, and polyglutamine insert structure show that this host-guest method can select a physically realistic model for inserted polyglutamine. If other amyloid peptides can be inserted into stable protein hosts and the stabilities of these host-guest mutants determined, this novel host-guest method may prove useful to determine structural preferences of these intractable but biologically relevant protein fragments.

An integrated modeling and design tool for advanced optical spacecraft

NASA Technical Reports Server (NTRS)

Briggs, Hugh C.

1992-01-01

Consideration is given to the design and status of the Integrated Modeling of Optical Systems (IMOS) tool and to critical design issues. A multidisciplinary spacecraft design and analysis tool with support for structural dynamics, controls, thermal analysis, and optics, IMOS provides rapid and accurate end-to-end performance analysis, simulations, and optimization of advanced space-based optical systems. The requirements for IMOS-supported numerical arrays, user defined data structures, and a hierarchical data base are outlined, and initial experience with the tool is summarized. A simulation of a flexible telescope illustrates the integrated nature of the tools.

The theoretical and experimental study of a material structure evolution in gigacyclic fatigue regime

NASA Astrophysics Data System (ADS)

Plekhov, Oleg; Naimark, Oleg; Narykova, Maria; Kadomtsev, Andrey; Betekhtin, Vladimir

2015-10-01

The work is devoted to the study of the metal structure evolution under gigacyclic fatigue (VHCF) regime. The study of the mechanical properties of the samples (Armco iron) with different state of life time existing was carried out on the base of the acoustic resonance method. The damage accumulation (porosity of the samples) was studied by the hydrostatic weighing method. A statistical model of damage accumulation was proposed in order to describe the damage accumulation process. The model describes the influence of the sample surface on the location of fatigue crack initiation.

A finite element study of the EIDI system. [Electro-Impulse De-Icing System

NASA Technical Reports Server (NTRS)

Khatkhate, A. A.; Scavuzzo, R. J.; Chu, M. L.

1988-01-01

This paper presents a method for modeling the structural dynamics of an Electro-Impulse De-Icing System, using finite element analyses procedures. A guideline for building a representative finite element model is discussed. Modeling was done initially using four noded cubic elements, four noded isoparametric plate elements and eight noded isoparametric shell elements. Due to the size of the problem and due to the underestimation of shear stress results when compared to previous analytical work an approximate model was created to predict possible areas of shedding of ice. There appears to be good agreement with the test data provided by The Boeing Commercial Airplane Company. Thus these initial results of this method were found to be encouraging. Additional analytical work and comparison with experiment is needed in order to completely evaluate this approach.

Modelling low velocity impact induced damage in composite laminates

NASA Astrophysics Data System (ADS)

Shi, Yu; Soutis, Constantinos

2017-12-01

The paper presents recent progress on modelling low velocity impact induced damage in fibre reinforced composite laminates. It is important to understand the mechanisms of barely visible impact damage (BVID) and how it affects structural performance. To reduce labour intensive testing, the development of finite element (FE) techniques for simulating impact damage becomes essential and recent effort by the composites research community is reviewed in this work. The FE predicted damage initiation and propagation can be validated by Non Destructive Techniques (NDT) that gives confidence to the developed numerical damage models. A reliable damage simulation can assist the design process to optimise laminate configurations, reduce weight and improve performance of components and structures used in aircraft construction.

Effects of sources on time-domain finite difference models.

PubMed

Botts, Jonathan; Savioja, Lauri

2014-07-01

Recent work on excitation mechanisms in acoustic finite difference models focuses primarily on physical interpretations of observed phenomena. This paper offers an alternative view by examining the properties of models from the perspectives of linear algebra and signal processing. Interpretation of a simulation as matrix exponentiation clarifies the separate roles of sources as boundaries and signals. Boundary conditions modify the matrix and thus its modal structure, and initial conditions or source signals shape the solution, but not the modal structure. Low-frequency artifacts are shown to follow from eigenvalues and eigenvectors of the matrix, and previously reported artifacts are predicted from eigenvalue estimates. The role of source signals is also briefly discussed.

Towards a coastal ocean forecasting system in Southern Adriatic Northern Ionian seas based on unstructured-grid model

NASA Astrophysics Data System (ADS)

Federico, Ivan; Oddo, Paolo; Pinardi, Nadia; Coppini, Giovanni

2014-05-01

The Southern Adriatic Northern Ionian Forecasting System (SANIFS) operational chain is based on a nesting approach. The large scale model for the entire Mediterranean basin (MFS, Mediterranean Forecasting system, operated by INGV, e.g. Tonani et al. 2008, Oddo et al. 2009) provides lateral open boundary conditions to the regional model for Adriatic and Ionian seas (AIFS, Adriatic Ionian Forecasting System) which provides the open-sea fields (initial conditions and lateral open boundary conditions) to SANIFS. The latter, here presented, is a coastal ocean model based on SHYFEM (Shallow HYdrodynamics Finite Element Model) code, which is an unstructured grid, finite element three-dimensional hydrodynamic model (e.g. Umgiesser et al., 2004, Ferrarin et al., 2013). The SANIFS hydrodynamic model component has been designed to provide accurate information of hydrodynamics and active tracer fields in the coastal waters of Southern Eastern Italy (Apulia, Basilicata and Calabria regions), where the model is characterized by a resolution of about of 200-500 m. The horizontal resolution is also accurate in open-sea areas, where the elements size is approximately 3 km. During the development phase the model has been initialized and forced at the lateral open boundaries through a full nesting strategy directly with the MFS fields. The heat fluxes has been computed by bulk formulae using as input data the operational analyses of European Centre for Medium-Range Weather Forecasts. Short range pre-operational forecast tests have been performed in different seasons to evaluate the robustness of the implemented model in different oceanographic conditions. Model results are validated by means of comparison with MFS operational results and observations. The model is able to reproduce the large-scale oceanographic structures of the area (keeping similar structures of MFS in open sea), while in the coastal area significant improvements in terms of reproduced structures and dynamics are evident.

Learning To Fold Proteins Using Energy Landscape Theory

PubMed Central

Schafer, N.P.; Kim, B.L.; Zheng, W.; Wolynes, P.G.

2014-01-01

This review is a tutorial for scientists interested in the problem of protein structure prediction, particularly those interested in using coarse-grained molecular dynamics models that are optimized using lessons learned from the energy landscape theory of protein folding. We also present a review of the results of the AMH/AMC/AMW/AWSEM family of coarse-grained molecular dynamics protein folding models to illustrate the points covered in the first part of the article. Accurate coarse-grained structure prediction models can be used to investigate a wide range of conceptual and mechanistic issues outside of protein structure prediction; specifically, the paper concludes by reviewing how AWSEM has in recent years been able to elucidate questions related to the unusual kinetic behavior of artificially designed proteins, multidomain protein misfolding, and the initial stages of protein aggregation. PMID:25308991

The ZH ratio method for long-period seismic data: inversion for S-wave velocity structure

NASA Astrophysics Data System (ADS)

Yano, Tomoko; Tanimoto, T.; Rivera, L.

2009-10-01

The particle motion of surface waves, in addition to phase and group velocities, can provide useful information for S-wave velocity structure in the crust and upper mantle. In this study, we applied a new method to retrieve velocity structure using the ZH ratio, the ratio between vertical and horizontal surface amplitudes of Rayleigh waves. Analysing data from the GEOSCOPE network, we measured the ZH ratios for frequencies between 0.004 and 0.05 Hz (period between 20 and 250s) and inverted them for S-wave velocity structure beneath each station. Our analysis showed that the resolving power of the ZH ratio is limited and final solutions display dependence on starting models; in particular, the depth of the Moho in the starting model is important in order to get reliable results. Thus, initial models for the inversion need to be carefully constructed. We chose PREM and CRUST2.0 in this study as a starting model for all but one station (ECH). The eigenvalue analysis of the least-squares problem that arises for each step of the iterative process shows a few dominant eigenvalues which explains the cause of the inversion's initial-model dependence. However, the ZH ratio is unique in having high sensitivity to near-surface structure and thus provides complementary information to phase and group velocities. Application of this method to GEOSCOPE data suggest that low velocity zones may exist beneath some stations near hotspots. Our tests with different starting models show that the models with low-velocity anomalies fit better to the ZH ratio data. Such low velocity zones are seen near Hawaii (station KIP), Crozet Island (CRZF) and Djibuti (ATD) but not near Reunion Island (RER). It is also found near Echery (ECH) which is in a geothermal area. However, this method has a tendency to produce spurious low velocity zones and resolution of the low velocity zones requires further careful study. We also performed simultaneous inversions for volumetric perturbation and discontinuity-depth perturbation. While its formulation and inversion were straightforward, there seemed to be a difficult trade-off problem between volumetric perturbation and discontinuity-depth perturbation.

CPHmodels-3.0--remote homology modeling using structure-guided sequence profiles.

PubMed

Nielsen, Morten; Lundegaard, Claus; Lund, Ole; Petersen, Thomas Nordahl

2010-07-01

CPHmodels-3.0 is a web server predicting protein 3D structure by use of single template homology modeling. The server employs a hybrid of the scoring functions of CPHmodels-2.0 and a novel remote homology-modeling algorithm. A query sequence is first attempted modeled using the fast CPHmodels-2.0 profile-profile scoring function suitable for close homology modeling. The new computational costly remote homology-modeling algorithm is only engaged provided that no suitable PDB template is identified in the initial search. CPHmodels-3.0 was benchmarked in the CASP8 competition and produced models for 94% of the targets (117 out of 128), 74% were predicted as high reliability models (87 out of 117). These achieved an average RMSD of 4.6 A when superimposed to the 3D structure. The remaining 26% low reliably models (30 out of 117) could superimpose to the true 3D structure with an average RMSD of 9.3 A. These performance values place the CPHmodels-3.0 method in the group of high performing 3D prediction tools. Beside its accuracy, one of the important features of the method is its speed. For most queries, the response time of the server is <20 min. The web server is available at http://www.cbs.dtu.dk/services/CPHmodels/.

A New Signal Model for Axion Cavity Searches from N -body Simulations

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

Lentz, Erik W.; Rosenberg, Leslie J.; Quinn, Thomas R.

2017-08-20

Signal estimates for direct axion dark matter (DM) searches have used the isothermal sphere halo model for the last several decades. While insightful, the isothermal model does not capture effects from a halo’s infall history nor the influence of baryonic matter, which has been shown to significantly influence a halo’s inner structure. The high resolution of cavity axion detectors can make use of modern cosmological structure-formation simulations, which begin from realistic initial conditions, incorporate a wide range of baryonic physics, and are capable of resolving detailed structure. This work uses a state-of-the-art cosmological N -body+Smoothed-Particle Hydrodynamics simulation to develop anmore » improved signal model for axion cavity searches. Signal shapes from a class of galaxies encompassing the Milky Way are found to depart significantly from the isothermal sphere. A new signal model for axion detectors is proposed and projected sensitivity bounds on the Axion DM eXperiment (ADMX) data are presented.« less

A New Signal Model for Axion Cavity Searches from N-body Simulations

NASA Astrophysics Data System (ADS)

Lentz, Erik W.; Quinn, Thomas R.; Rosenberg, Leslie J.; Tremmel, Michael J.

2017-08-01

Signal estimates for direct axion dark matter (DM) searches have used the isothermal sphere halo model for the last several decades. While insightful, the isothermal model does not capture effects from a halo’s infall history nor the influence of baryonic matter, which has been shown to significantly influence a halo’s inner structure. The high resolution of cavity axion detectors can make use of modern cosmological structure-formation simulations, which begin from realistic initial conditions, incorporate a wide range of baryonic physics, and are capable of resolving detailed structure. This work uses a state-of-the-art cosmological N-body+Smoothed-Particle Hydrodynamics simulation to develop an improved signal model for axion cavity searches. Signal shapes from a class of galaxies encompassing the Milky Way are found to depart significantly from the isothermal sphere. A new signal model for axion detectors is proposed and projected sensitivity bounds on the Axion DM eXperiment (ADMX) data are presented.

A Petri net synthesis theory for modeling flexible manufacturing systems.

PubMed

Jeng, M D

1997-01-01

A theory that synthesizes Petri nets for modeling flexible manufacturing systems is presented. The theory adopts a bottom-up or modular-composition approach to construct net models. Each module is modeled as a resource control net (RCN), which represents a subsystem that controls a resource type in a flexible manufacturing system. Interactions among the modules are described as the common transition and transition subnets. The net obtained by merging the modules with two minimal restrictions is shown to be conservative and thus bounded. An algorithm is developed to detect two sufficient conditions for structural liveness of the net. The algorithm examines only the net's structure and the initial marking, and appears to be more efficient than state enumeration techniques such as the reachability tree method. In this paper, the sufficient conditions for liveness are shown to be related to some structural objects called siphons. To demonstrate the applicability of the theory, a flexible manufacturing system of a moderate size is modeled and analyzed using the proposed theory.

Seismic wave-speed structure beneath the metropolitan area of Japan based on adjoint tomography

NASA Astrophysics Data System (ADS)

Miyoshi, T.; Obayashi, M.; Tono, Y.; Tsuboi, S.

2015-12-01

We have obtained a three-dimensional (3D) model of seismic wave-speed structure beneath the metropolitan area of Japan. We applied the spectral-element method (e.g. Komatitsch and Tromp 1999) and adjoint method (Liu and Tromp 2006) to the broadband seismograms in order to infer the 3D model. We used the travel-time tomography result (Matsubara and Obara 2011) as an initial 3D model and used broadband waveforms recorded at the NIED F-net stations. We selected 147 earthquakes with magnitude of larger than 4.5 from the F-net earthquake catalog and used their bandpass filtered seismograms between 5 and 20 second with a high S/N ratio. The 3D model used for the forward and adjoint simulations is represented as a region of approximately 500 by 450 km in horizontal and 120 km in depth. Minimum period of theoretical waveforms was 4.35 second. For the adjoint inversion, we picked up the windows of the body waves from the observed and theoretical seismograms. We used SPECFEM3D_Cartesian code (e.g. Peter et al. 2011) for the forward and adjoint simulations, and their simulations were implemented by K-computer in RIKEN. Each iteration required about 0.1 million CPU hours at least. The model parameters of Vp and Vs were updated by using the steepest descent method. We obtained the fourth iterative model (M04), which reproduced observed waveforms better than the initial model. The shear wave-speed of M04 was significantly smaller than the initial model at any depth. The model of compressional wave-speed was not improved by inversion because of small alpha kernel values. Acknowledgements: This research was partly supported by MEXT Strategic Program for Innovative Research. We thank to the NIED for providing seismological data.

Structure and dynamics of translation initiation factor aIF-1A from the archaeon Methanococcus jannaschii determined by NMR spectroscopy

PubMed Central

Li, Wei; Hoffman, David W.

2001-01-01

Translation initiation factor 1A (aIF-1A) from the archaeon Methanococcus jannaschii was expressed in Escherichia coli, purified, and characterized in terms of its structure and dynamics using multidimensional NMR methods. The protein was found to be a member of the OB-fold family of RNA-associated proteins, containing a barrel of five beta-strands, a feature that is shared with the homologous eukaryotic translation initiation factor 1A (eIF-1A), as well as the prokaryotic translation initiation factor IF1. External to the β barrel, aIF-1A contains an α-helix at its C-terminal and a flexible loop at its N-terminal, features that are qualitatively similar to those found in eIF-1A, but not present in prokaryotic IF1. The structural model of aIF-1A, when used in combination with primary sequence information for aIF-1A in divergent species, permitted the most-conserved residues on the protein surface to be identified, including the most likely candidates for direct interaction with the 16S ribosomal RNA and other components of the translational apparatus. Several of the conserved surface residues appear to be unique to the archaea. Nitrogen-15 relaxation and amide exchange rate data were used to characterize the internal motions within aIF-1A, providing evidence that the protein surfaces that are most likely to participate in intermolecular interactions are relatively flexible. A model is proposed, suggesting some specific interactions that may occur between aIF-1A and the small subunit of the archaeal ribosome. PMID:11714910

From rifting to subduction: the role of inheritance in the Wilson Cycle

NASA Astrophysics Data System (ADS)

Beaussier, Stéphane; Gerya, Taras; Burg, Jean-Pierre

2017-04-01

The Wilson Cycle entails that oceans close and reopen. This cycle is a fundamental principle in plate tectonics, inferring continuity from divergence to convergence and that continental rifting takes place along former suture zones. This view questions the role of inherited structures at each stage of the Wilson Cycle. Using the 3D thermo-mechanical code, I3ELVIS (Gerya and Yuen 2007) we present a high-resolution continuous model of the Wilson cycle from continental rifting, breakup and oceanic spreading to convergence and spontaneous subduction initiation. Therefore, all lateral and longitudinal structures of the lithospheres are generated self-consistently and are consequences of the initial continental structure, tectono-magmatic inheritance and material rheology. In the models, subduction systematically initiates off-ridge and is controlled by the convergence-induced swelling of the ridge. Geometry and dynamics of the developing off-ridge subduction is controlled by four main factors: (1) the obliquity of the ridge with respect to the convergence direction; (2) fluid-induced weakening of the oceanic crust; (3) irregularity of ridge and margins inherited from rifting and spreading; (4) strain localization at transform faults formed during ocean floor spreading. Further convergence can lead to obduction of the oceanic crust and segments of ridge after the oceanic lithosphere is entrained into subduction. We show that the main parameters controlling the occurrence and geometry of obducted ophiolite are the convergence rate and the inherited structure of the passive margins and ridge. Our numerical experiments results show the essential role played by inheritance during the Wilson Cycle and are consistent with nature observations such as the tectonic history of the Oman subduction-obduction system. REFERENCES Gerya, T. V., and D. A. Yuen. 2007: "Robust Characteristics Method for Modelling Multiphase Visco-Elasto-Plastic Thermo-Mechanical Problems, Physics of the Earth and Planetary Interiors, 163 (1-4), 83-105.

Nonlinear guided wave propagation in prestressed plates.

PubMed

Pau, Annamaria; Lanza di Scalea, Francesco

2015-03-01

The measurement of stress in a structure presents considerable interest in many fields of engineering. In this paper, the diagnostic potential of nonlinear elastic guided waves in a prestressed plate is investigated. To do so, an analytical model is formulated accounting for different aspects involved in the phenomenon. The fact that the initial strains can be finite is considered using the Green Lagrange strain tensor, and initial and final configurations are not merged, as it would be assumed in the infinitesimal strain theory. Moreover, an appropriate third-order expression of the strain energy of the hyperelastic body is adopted to account for the material nonlinearities. The model obtained enables to investigate both the linearized case, which gives the variation of phase and group velocity as a function of the initial stress, and the nonlinear case, involving second-harmonic generation as a function of the initial state of stress. The analysis is limited to Rayleigh-Lamb waves propagating in a plate. Three cases of initial prestress are considered, including prestress in the direction of the wave propagation, prestress orthogonal to the direction of wave propagation, and plane isotropic stress.

Development of an In-Situ Decommissioning Sensor Network Test Bed for Structural Condition Monitoring - 12156

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

Zeigler, Kristine E.; Ferguson, Blythe A.

2012-07-01

The Savannah River National Laboratory (SRNL) has established an In Situ Decommissioning (ISD) Sensor Network Test Bed, a unique, small scale, configurable environment, for the assessment of prospective sensors on actual ISD system material, at minimal cost. The Department of Energy (DOE) is presently implementing permanent entombment of contaminated, large nuclear structures via ISD. The ISD end state consists of a grout-filled concrete civil structure within the concrete frame of the original building. Validation of ISD system performance models and verification of actual system conditions can be achieved through the development a system of sensors to monitor the materials andmore » condition of the structure. The ISD Sensor Network Test Bed has been designed and deployed to addresses the DOE-Environmental Management Technology Need to develop a remote monitoring system to determine and verify ISD system performance. Commercial off-the-shelf sensors have been installed on concrete blocks taken from walls of the P Reactor Building at the Savannah River Site. Deployment of this low-cost structural monitoring system provides hands-on experience with sensor networks. The initial sensor system consists of groutable thermistors for temperature and moisture monitoring, strain gauges for crack growth monitoring, tilt-meters for settlement monitoring, and a communication system for data collection. Baseline data and lessons learned from system design and installation and initial field testing will be utilized for future ISD sensor network development and deployment. The Sensor Network Test Bed at SRNL uses COTS sensors on concrete blocks from the outer wall of the P Reactor Building to measure conditions expected to occur in ISD structures. Knowledge and lessons learned gained from installation, testing, and monitoring of the equipment will be applied to sensor installation in a meso-scale test bed at FIU and in future ISD structures. The initial data collected from the sensors installed on the P Reactor Building blocks define the baseline materials condition of the P Reactor ISD external concrete structure. Continued monitoring of the blocks will enable evaluation of the effects of aging on the P Reactor ISD structure. The collected data will support validation of the material degradation model and assessment of the condition of the ISD structure over time. The following are recommendations for continued development of the ISD Sensor Network Test Bed: - Establish a long-term monitoring program using the concrete blocks with existing sensor and/or additional sensors for trending the concrete materials and structural condition; - Continue development of a stand-alone test bed sensor system that is self-powered and provides wireless transmission of data to a user-accessible dashboard; - Develop and implement periodic NDE/DE characterization of the concrete blocks to provide verification and validation for the measurements obtained through the sensor system and concrete degradation model(s). (authors)« less

Cosmological perturbation theory and the spherical collapse model - II. Non-Gaussian initial conditions

NASA Astrophysics Data System (ADS)

Gaztanaga, Enrique; Fosalba, Pablo

1998-12-01

In Paper I of this series, we introduced the spherical collapse (SC) approximation in Lagrangian space as a way of estimating the cumulants xi_J of density fluctuations in cosmological perturbation theory (PT). Within this approximation, the dynamics is decoupled from the statistics of the initial conditions, so we are able to present here the cumulants for generic non-Gaussian initial conditions, which can be estimated to arbitrary order including the smoothing effects. The SC model turns out to recover the exact leading-order non-linear contributions up to terms involving non-local integrals of the J-point functions. We argue that for the hierarchical ratios S_J, these non-local terms are subdominant and tend to compensate each other. The resulting predictions show a non-trivial time evolution that can be used to discriminate between models of structure formation. We compare these analytic results with non-Gaussian N-body simulations, which turn out to be in very good agreement up to scales where sigma<~1.

Quasi-Equilibria of the Rotunno-Emanuel Tropical Cyclone Model

NASA Technical Reports Server (NTRS)

Chao, Winston C.; Chen, Baode

2003-01-01

Long-term integrations using the Rotunno-Emanuel (RE) model demonstrate that given sufficient elapsed time the weak initial vortex specified by R E can also lead to tropical cyclogenesis, albeit at a slower growth rate. Thus the RE notion of the finite-amplitude nature of tropical cyclogenesis is valid only if the period of examination is limited to the first eight days. These results also show that, if initial vortex as specified by RE is used, prior to cyclogenesis the model state does not resemble the observed pre-genesis disturbances in the sense that there is no precipitation in the center of the disturbance. Another experiment using the same model but with the initial vortex replaced by a disturbance with a different structure shows that a state resembling the observed pre-genesis disturbances can be simulated and this state can lead to spontaneous cyclogenesis, a rapid transition between two quasi-equilibria. This spontaneous cyclogenesis is associated with the generation of a new convective region at large radius and its subsequent contraction, which reminds one of the observed eye-wall replacement, but the distinction from the latter is obvious.

Sources of Uncertainty in Predicting Land Surface Fluxes Using Diverse Data and Models

NASA Technical Reports Server (NTRS)

Dungan, Jennifer L.; Wang, Weile; Michaelis, Andrew; Votava, Petr; Nemani, Ramakrishma

2010-01-01

In the domain of predicting land surface fluxes, models are used to bring data from large observation networks and satellite remote sensing together to make predictions about present and future states of the Earth. Characterizing the uncertainty about such predictions is a complex process and one that is not yet fully understood. Uncertainty exists about initialization, measurement and interpolation of input variables; model parameters; model structure; and mixed spatial and temporal supports. Multiple models or structures often exist to describe the same processes. Uncertainty about structure is currently addressed by running an ensemble of different models and examining the distribution of model outputs. To illustrate structural uncertainty, a multi-model ensemble experiment we have been conducting using the Terrestrial Observation and Prediction System (TOPS) will be discussed. TOPS uses public versions of process-based ecosystem models that use satellite-derived inputs along with surface climate data and land surface characterization to produce predictions of ecosystem fluxes including gross and net primary production and net ecosystem exchange. Using the TOPS framework, we have explored the uncertainty arising from the application of models with different assumptions, structures, parameters, and variable definitions. With a small number of models, this only begins to capture the range of possible spatial fields of ecosystem fluxes. Few attempts have been made to systematically address the components of uncertainty in such a framework. We discuss the characterization of uncertainty for this approach including both quantifiable and poorly known aspects.

Ecodevelopmental Predictors of Early Initiation of Alcohol, Tobacco, and Drug Use Among Hispanic Adolescents

PubMed Central

Bacio, Guadalupe A.; Estrada, Yannine; Huang, Shi; Martínez, Marcos; Sardinas, Krystal; Prado, Guillermo

2015-01-01

The purpose of this cross-sectional study was to test the transactional relationships of risk and protective factors that influence initiation of alcohol, tobacco, and drug use among Hispanic youth. Ecodevelopmental theory was used to identify factors at multiple ecological levels with a focus on four school-level characteristics (i.e. school socioeconomic status, school climate, school acculturation, and school ethnic composition). A sample of 741 Hispanic adolescents (M age =13.9, SD =.67) and their caregivers were recruited from 18 participating middle schools in Miami-Dade County, FL. Structural equation modeling was used to test the hypothesized ecodevelopmental model of early substance use, accounting for school clustering effects. Results provided strong support for the model (CFI = .95; RMSEA =.03). School SES was indirectly related to the likelihood of starting to use substances through perceived peer use norms (β =.03, p <.02). Similarly, school climate had an indirect effect on substance use initiation through family functioning and perceptions of peer use norms (β = −.03, p < .01). Neither school ethnic composition nor school acculturation had indirect effects on initiation of substance use. Results highlight the importance of the interplay of risk and protective factors at multiple ecological levels that impact early substance use initiation. Further, findings underscore the key role of school level characteristics on initiation of substance use and present opportunities for intervention. PMID:26054814

Performance and Structural Evolution of Nano-Scale Infiltrated Solid Oxide Fuel Cell Cathodes

NASA Astrophysics Data System (ADS)

Call, Ann Virginia

Nano-structured mixed ionic and electronic conducting (MIEC) materials have garnered intense interest in electrode development for solid oxide fuel cells due to their high surface areas which allow for effective catalytic activity and low polarization resistances. In particular, composite solid oxide fuel cell (SOFC) cathodes consisting of ionic conducting scaffolds infiltrated with MIEC nanoparticles have exhibited some of the lowest reported polarization resistances. In order for cells utilizing nanostructured moRPhologies to be viable for commercial implementation, more information on their initial performance and long term stability is necessary. In this study, symmetric cell cathodes were prepared via wet infiltration of Sr0.5Sm 0.5CoO3 (SSC) nano-particles via a nitrate process into porous Ce0.9Gd0.1O1.95 (GDC) scaffolds to be used as a model system to investigate performance and structural evolution. Detailed analysis of the cells and cathodes was carried out using electrochemical impedance spectroscopy (EIS). Initial polarization resistances (RP) as low as 0.11 O cm2 at 600ºC were obtained for these SSC-GDC cathodes, making them an ideal candidate for studying high performance nano-structured electrodes. The present results show that the infiltrated cathode microstructure has a direct impact on the initial performance of the cell. Small initial particle sizes and high infiltration loadings (up to 30 vol% SSC) improved initial RP. A simple microstructure-based electrochemical model successfully explained these trends in RP. Further understanding of electrode performance was gleaned from fitting EIS data gathered under varying temperatures and oxygen partial pressures to equivalent circuit models. Both RQ and Gerischer impedance elements provided good fits to the main response in the EIS data, which was associated with the combination of oxygen surface exchange and oxygen diffusion in the electrode. A gas diffusion response was also observed at relatively low pO2. The cells were subjected to life testing at temperatures between 650°C and 800°C for as long as 1500 h. EIS measurements, carried out periodically during the life tests, were done in air at 600°C, a typical expected intermediate-temperature SOFC operating temperature. These were accelerated tests because the aging temperatures > 600ºC should accelerate most degradation processes such as nano-particle coarsening. Long-term RP versus time data was fitted to a combined surface resistance and coarsening kinetics model, and a t0.25 power law coarsening model was found to provide the best fits to the data, suggesting that surface diffusion is the dominant mass transport pathway in SSC-GDC infiltrated cathodes. That is, cathode degradation was due primarily to the coarsening-induced decrease in active SSC surface area. Scanning electron microscopy (SEM) performed after electrochemical life testing confirmed the extent of coarsening of the SSC nanoparticles. The model is used to make predictions regarding long-term stability of infiltrated SSC electrodes, and is also compared with prior results on a similar perovskite MIEC electrode, LSCF. An important new finding is that increasing infiltration loadings yields a marked decrease in the long term degradation rate. Predictions based on accelerated life tests found the lowest possible operating temperature while achieving a degradation rate of 0.5% per kh is 595°C, corresponding to an initial particle size of 40 nm.

The Relationship Between Constraint and Ductile Fracture Initiation as Defined by Micromechanical Analyses

NASA Technical Reports Server (NTRS)

Panontin, Tina L.; Sheppard, Sheri D.

1994-01-01

The use of small laboratory specimens to predict the integrity of large, complex structures relies on the validity of single parameter fracture mechanics. Unfortunately, the constraint loss associated with large scale yielding, whether in a laboratory specimen because of its small size or in a structure because it contains shallow flaws loaded in tension, can cause the breakdown of classical fracture mechanics and the loss of transferability of critical, global fracture parameters. Although the issue of constraint loss can be eliminated by testing actual structural configurations, such an approach can be prohibitively costly. Hence, a methodology that can correct global fracture parameters for constraint effects is desirable. This research uses micromechanical analyses to define the relationship between global, ductile fracture initiation parameters and constraint in two specimen geometries (SECT and SECB with varying a/w ratios) and one structural geometry (circumferentially cracked pipe). Two local fracture criteria corresponding to ductile fracture micromechanisms are evaluated: a constraint-modified, critical strain criterion for void coalescence proposed by Hancock and Cowling and a critical void ratio criterion for void growth based on the Rice and Tracey model. Crack initiation is assumed to occur when the critical value in each case is reached over some critical length. The primary material of interest is A516-70, a high-hardening pressure vessel steel sensitive to constraint; however, a low-hardening structural steel that is less sensitive to constraint is also being studied. Critical values of local fracture parameters are obtained by numerical analysis and experimental testing of circumferentially notched tensile specimens of varying constraint (e.g., notch radius). These parameters are then used in conjunction with large strain, large deformation, two- and three-dimensional finite element analyses of the geometries listed above to predict crack initiation loads and to calculate the associated (critical) global fracture parameters. The loads are verified experimentally, and microscopy is used to measure pre-crack length, crack tip opening displacement (CTOD), and the amount of stable crack growth. Results for A516-70 steel indicate that the constraint-modified, critical strain criterion with a critical length approximately equal to the grain size (0.0025 inch) provides accurate predictions of crack initiation. The critical void growth criterion is shown to considerably underpredict crack initiation loads with the same critical length. The relationship between the critical value of the J-integral for ductile crack initiation and crack depth for SECT and SECB specimens has been determined using the constraint-modified, critical strain criterion, demonstrating that this micromechanical model can be used to correct in-plane constraint effects due to crack depth and bending vs. tension loading. Finally, the relationship developed for the SECT specimens is used to predict the behavior of circumferentially cracked pipe specimens.

Direct real-time detection of the structural and biochemical events in the myosin power stroke.

PubMed

Muretta, Joseph M; Rohde, John A; Johnsrud, Daniel O; Cornea, Sinziana; Thomas, David D

2015-11-17

A principal goal of molecular biophysics is to show how protein structural transitions explain physiology. We have developed a strategic tool, transient time-resolved FRET [(TR)(2)FRET], for this purpose and use it here to measure directly, with millisecond resolution, the structural and biochemical kinetics of muscle myosin and to determine directly how myosin's power stroke is coupled to the thermodynamic drive for force generation, actin-activated phosphate release, and the weak-to-strong actin-binding transition. We find that actin initiates the power stroke before phosphate dissociation and not after, as many models propose. This result supports a model for muscle contraction in which power output and efficiency are tuned by the distribution of myosin structural states. This technology should have wide application to other systems in which questions about the temporal coupling of allosteric structural and biochemical transitions remain unanswered.

Dynamic analysis of Space Shuttle/RMS configuration using continuum approach

NASA Technical Reports Server (NTRS)

Ramakrishnan, Jayant; Taylor, Lawrence W., Jr.

1994-01-01

The initial assembly of Space Station Freedom involves the Space Shuttle, its Remote Manipulation System (RMS) and the evolving Space Station Freedom. The dynamics of this coupled system involves both the structural and the control system dynamics of each of these components. The modeling and analysis of such an assembly is made even more formidable by kinematic and joint nonlinearities. The current practice of modeling such flexible structures is to use finite element modeling in which the mass and interior dynamics is ignored between thousands of nodes, for each major component. The model characteristics of only tens of modes are kept out of thousands which are calculated. The components are then connected by approximating the boundary conditions and inserting the control system dynamics. In this paper continuum models are used instead of finite element models because of the improved accuracy, reduced number of model parameters, the avoidance of model order reduction, and the ability to represent the structural and control system dynamics in the same system of equations. Dynamic analysis of linear versions of the model is performed and compared with finite element model results. Additionally, the transfer matrix to continuum modeling is presented.

Continuous-time model of structural balance

PubMed Central

Marvel, Seth A.; Kleinberg, Jon; Kleinberg, Robert D.; Strogatz, Steven H.

2011-01-01

It is not uncommon for certain social networks to divide into two opposing camps in response to stress. This happens, for example, in networks of political parties during winner-takes-all elections, in networks of companies competing to establish technical standards, and in networks of nations faced with mounting threats of war. A simple model for these two-sided separations is the dynamical system dX/dt = X2, where X is a matrix of the friendliness or unfriendliness between pairs of nodes in the network. Previous simulations suggested that only two types of behavior were possible for this system: Either all relationships become friendly or two hostile factions emerge. Here we prove that for generic initial conditions, these are indeed the only possible outcomes. Our analysis yields a closed-form expression for faction membership as a function of the initial conditions and implies that the initial amount of friendliness in large social networks (started from random initial conditions) determines whether they will end up in intractable conflict or global harmony. PMID:21199953

Continuous-time model of structural balance.

PubMed

Marvel, Seth A; Kleinberg, Jon; Kleinberg, Robert D; Strogatz, Steven H

2011-02-01

It is not uncommon for certain social networks to divide into two opposing camps in response to stress. This happens, for example, in networks of political parties during winner-takes-all elections, in networks of companies competing to establish technical standards, and in networks of nations faced with mounting threats of war. A simple model for these two-sided separations is the dynamical system dX/dt = X(2), where X is a matrix of the friendliness or unfriendliness between pairs of nodes in the network. Previous simulations suggested that only two types of behavior were possible for this system: Either all relationships become friendly or two hostile factions emerge. Here we prove that for generic initial conditions, these are indeed the only possible outcomes. Our analysis yields a closed-form expression for faction membership as a function of the initial conditions and implies that the initial amount of friendliness in large social networks (started from random initial conditions) determines whether they will end up in intractable conflict or global harmony.

Numerical simulation on the powder propellant pickup characteristics of feeding system at high pressure

NASA Astrophysics Data System (ADS)

Sun, Haijun; Hu, Chunbo; Zhu, Xiaofei

2017-10-01

A numerical study of powder propellant pickup progress at high pressure was presented in this paper by using two-fluid model with kinetic theory of granular flow in the computational fluid dynamics software package ANSYS/Fluent. Simulations were conducted to evaluate the effects of initial pressure, initial powder packing rate and mean particle diameter on the flow characteristics in terms of velocity vector distribution, granular temperature, pressure drop, particle velocity and volume. The numerical results of pressure drop were also compared with experiments to verify the TFM model. The simulated results show that the pressure drop value increases as the initial pressure increases, and the granular temperature under the conditions of different initial pressures and packing rates is almost the same in the area of throttling orifice plate. While there is an appropriate value for particle size and packing rate to form a ;core-annulus; structure in powder box, and the time-averaged velocity vector distribution of solid phase is inordinate.

The effects of work engagement and self-efficacy on personal initiative and performance.

PubMed

Lisbona, Ana; Palaci, Francisco; Salanova, Marisa; Frese, Michael

2018-02-01

Two popular concepts, work engagement and personal initiative, are different but related constructs. This study is based on and extends the Frese and Fay (2001) model of personal initiative (PI) by including work engagement (WE) and self-efficacy as antecedents of PI, and performance as a consequence. Two studies (study 1, with a cross-sectional design using N = 396 participants from 22 organizations, and study 2, with a longitudinal design conducted in two waves with N = 118 participants from 15 organizations) test the hypotheses. Structural equation modeling and the PROCESS SPSS Macro were used to test the hypothesized mediating role of personal initiative in work engagement and performance, and the results show the indirect effect of WE on performance through PI. The results of these two studies confirmed our hypotheses: WE and self-efficacy lead to higher PI, which, in turn, leads to higher performance. In addition to considering WE as an antecedent of PI, the results lead to considering PI as an antecedent of performance.

ARM Support for the Plains Elevated Convection at Night (AS-PECAN) Field Campaign Report

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

Turner, D. D.; Geerts, B.

The Plains Elevated Convection at Night (PECAN) field campaign was a large multi-agency/multi-institutional experiment that targeted nighttime convection events in the central plains of the United States in order to better understand a range of processes that lead to the initiation and upscale growth of deep convection. Both weather and climate models struggle to properly represent the timing and intensity of precipitation in the central United States in their simulations. These models must be able to represent the interactions between the nocturnal stable boundary layer (SBL), the nocturnal low-level jet (LLJ), and a reservoir of convectively available potential energy (CAPE)more » that frequently exists above the SBL. Furthermore, a large fraction of the nocturnal precipitation is due to the organization of mesoscale convective systems (MCSs). In particular, there were four research foci for the PECAN campaign: •The initiation of elevated nocturnal convection focus seeks to elucidate the mesoscaleenvironmental characteristics and processes that lead to convection initiation (CI) and provide baseline data on the early evolution of mesoscale convective clusters. •The dynamics and internal structure and microphysics of nocturnal MCSs focus will investigatethe transition from surface-based to elevated storm structure, the interaction of cold pools generated by MCSs with the nocturnal stable boundary layer, and how the organization and evolution of elevated convection is influenced by the SBL and the vertical profile of wind and stability above the LLJ. •The bores and wave-like disturbances focus seeks to advance knowledge of the initiation of boredisturbances by convection, how the vertical profile of stability and winds modulate bore structure, the role of these disturbances in the initiation, maintenance, and organization of deep convection, and their impact on the LLJ and SBL. •The LLJ focus seeks to understand the processes that influence the spatial and temporal evolutionof the LLJ, how it affects the SBL, and the interaction between the LLJ and atmospheric boundaries in the development of CI.« less

General overview on structure prediction of twilight-zone proteins.

PubMed

Khor, Bee Yin; Tye, Gee Jun; Lim, Theam Soon; Choong, Yee Siew

2015-09-04

Protein structure prediction from amino acid sequence has been one of the most challenging aspects in computational structural biology despite significant progress in recent years showed by critical assessment of protein structure prediction (CASP) experiments. When experimentally determined structures are unavailable, the predictive structures may serve as starting points to study a protein. If the target protein consists of homologous region, high-resolution (typically <1.5 Å) model can be built via comparative modelling. However, when confronted with low sequence similarity of the target protein (also known as twilight-zone protein, sequence identity with available templates is less than 30%), the protein structure prediction has to be initiated from scratch. Traditionally, twilight-zone proteins can be predicted via threading or ab initio method. Based on the current trend, combination of different methods brings an improved success in the prediction of twilight-zone proteins. In this mini review, the methods, progresses and challenges for the prediction of twilight-zone proteins were discussed.

The Canadian Hydrological Model (CHM): A multi-scale, variable-complexity hydrological model for cold regions

NASA Astrophysics Data System (ADS)

Marsh, C.; Pomeroy, J. W.; Wheater, H. S.

2016-12-01

There is a need for hydrological land surface schemes that can link to atmospheric models, provide hydrological prediction at multiple scales and guide the development of multiple objective water predictive systems. Distributed raster-based models suffer from an overrepresentation of topography, leading to wasted computational effort that increases uncertainty due to greater numbers of parameters and initial conditions. The Canadian Hydrological Model (CHM) is a modular, multiphysics, spatially distributed modelling framework designed for representing hydrological processes, including those that operate in cold-regions. Unstructured meshes permit variable spatial resolution, allowing coarse resolutions at low spatial variability and fine resolutions as required. Model uncertainty is reduced by lessening the necessary computational elements relative to high-resolution rasters. CHM uses a novel multi-objective approach for unstructured triangular mesh generation that fulfills hydrologically important constraints (e.g., basin boundaries, water bodies, soil classification, land cover, elevation, and slope/aspect). This provides an efficient spatial representation of parameters and initial conditions, as well as well-formed and well-graded triangles that are suitable for numerical discretization. CHM uses high-quality open source libraries and high performance computing paradigms to provide a framework that allows for integrating current state-of-the-art process algorithms. The impact of changes to model structure, including individual algorithms, parameters, initial conditions, driving meteorology, and spatial/temporal discretization can be easily tested. Initial testing of CHM compared spatial scales and model complexity for a spring melt period at a sub-arctic mountain basin. The meshing algorithm reduced the total number of computational elements and preserved the spatial heterogeneity of predictions.

Logic Models: A Tool for Effective Program Planning, Collaboration, and Monitoring. REL 2014-025

ERIC Educational Resources Information Center

Kekahio, Wendy; Lawton, Brian; Cicchinelli, Louis; Brandon, Paul R.

2014-01-01

A logic model is a visual representation of the assumptions and theory of action that underlie the structure of an education program. A program can be a strategy for instruction in a classroom, a training session for a group of teachers, a grade-level curriculum, a building-level intervention, or a district-or statewide initiative. This guide, an…

Estimating the Uncertain Mathematical Structure of Hydrological Model via Bayesian Data Assimilation

NASA Astrophysics Data System (ADS)

Bulygina, N.; Gupta, H.; O'Donell, G.; Wheater, H.

2008-12-01

The structure of hydrological model at macro scale (e.g. watershed) is inherently uncertain due to many factors, including the lack of a robust hydrological theory at the macro scale. In this work, we assume that a suitable conceptual model for the hydrologic system has already been determined - i.e., the system boundaries have been specified, the important state variables and input and output fluxes to be included have been selected, and the major hydrological processes and geometries of their interconnections have been identified. The structural identification problem then is to specify the mathematical form of the relationships between the inputs, state variables and outputs, so that a computational model can be constructed for making simulations and/or predictions of system input-state-output behaviour. We show how Bayesian data assimilation can be used to merge both prior beliefs in the form of pre-assumed model equations with information derived from the data to construct a posterior model. The approach, entitled Bayesian Estimation of Structure (BESt), is used to estimate a hydrological model for a small basin in England, at hourly time scales, conditioned on the assumption of 3-dimensional state - soil moisture storage, fast and slow flow stores - conceptual model structure. Inputs to the system are precipitation and potential evapotranspiration, and outputs are actual evapotranspiration and streamflow discharge. Results show the difference between prior and posterior mathematical structures, as well as provide prediction confidence intervals that reflect three types of uncertainty: due to initial conditions, due to input and due to mathematical structure.

Documentation of the Goddard Laboratory for atmospheres fourth-order two-layer shallow water model

NASA Technical Reports Server (NTRS)

Takacs, L. L. (Compiler)

1986-01-01

The theory and numerical treatment used in the 2-level GLA fourth-order shallow water model are described. This model was designed to emulate the horizontal finite differences used by the GLA Fourth-Order General Circulation Model (Kalnay et al., 1983) in addition to its grid structure, form of high-latitude and global filtering, and time-integration schemes. A user's guide is also provided instructing the user on how to create initial conditions, execute the model, and post-process the data history.

Simple systems that exhibit self-directed replication

NASA Technical Reports Server (NTRS)

Reggia, James A.; Armentrout, Steven L.; Chou, Hui-Hsien; Peng, Yun

1993-01-01

Biological experience and intuition suggest that self-replication is an inherently complex phenomenon, and early cellular automata models support that conception. More recently, simpler computational models of self-directed replication called sheathed loops have been developed. It is shown here that 'unsheathing' these structures and altering certain assumptions about the symmetry of their components leads to a family of nontrivial self-replicating structures some substantially smaller and simpler than those previously reported. The dependence of replication time and transition function complexity on initial structure size, cell state symmetry, and neighborhood are examined. These results support the view that self-replication is not an inherently complex phenomenon but rather an emergent property arising from local interactions in systems that can be much simpler than is generally believed.

Effect of Initial Microstructure on Impact Toughness of 1200 MPa-Class High Strength Steel with Ultrafine Elongated Grain Structure

NASA Astrophysics Data System (ADS)

Jafari, Meysam; Garrison, Warren M.; Tsuzaki, Kaneaki

2014-02-01

A medium-carbon low-alloy steel was prepared with initial structures of either martensite or bainite. For both initial structures, warm caliber-rolling was conducted at 773 K (500 °C) to obtain ultrafine elongated grain (UFEG) structures with strong <110>//rolling direction (RD) fiber deformation textures. The UFEG structures consisted of spheroidal cementite particles distributed uniformly in a ferrite matrix of a transverse grain size of about 331 and 311 nm in samples with initial martensite and bainite structures, respectively. For both initial structures, the UFEG materials had similar tensile properties, upper shelf energy (145 J), and ductile-to-brittle transition temperatures 98 K (500 °C). Obtaining the martensitic structure requires more rapid cooling than is needed to obtain the bainitic structure and this more rapid cooling promote cracking. As the UFEG structures obtained from initial martensitic and bainitic structures have almost identical properties, but obtaining the bainitic structure does not require a rapid cooling which promotes cracking suggests the use of a bainitic structure in obtaining UFEG structures should be examined further.

Microstructure-Based Fatigue Life Prediction Methods for Naval Steel Structures

DTIC Science & Technology

1994-09-12

random variable (LRV) model proposed by Yang et al . (10] is useful. This model employs the simplest mathematical model for which the analytical solution...consider the work of Kunio, et al . [7], who found that cracks initiated in prior austenite grain boundaries for the low carbon martensitic steels...investigated. De los Rios, et al . [8], reported about the same result for a 0.4 wt.% C steel of mixed pearlite and ferrite microstructure with the ferrite

An Analytical Diffusion–Expansion Model for Forbush Decreases Caused by Flux Ropes

NASA Astrophysics Data System (ADS)

Dumbović, Mateja; Heber, Bernd; Vršnak, Bojan; Temmer, Manuela; Kirin, Anamarija

2018-06-01

We present an analytical diffusion–expansion Forbush decrease (FD) model ForbMod, which is based on the widely used approach of an initially empty, closed magnetic structure (i.e., flux rope) that fills up slowly with particles by perpendicular diffusion. The model is restricted to explaining only the depression caused by the magnetic structure of the interplanetary coronal mass ejection (ICME). We use remote CME observations and a 3D reconstruction method (the graduated cylindrical shell method) to constrain initial boundary conditions of the FD model and take into account CME evolutionary properties by incorporating flux rope expansion. Several flux rope expansion modes are considered, which can lead to different FD characteristics. In general, the model is qualitatively in agreement with observations, whereas quantitative agreement depends on the diffusion coefficient and the expansion properties (interplay of the diffusion and expansion). A case study was performed to explain the FD observed on 2014 May 30. The observed FD was fitted quite well by ForbMod for all expansion modes using only the diffusion coefficient as a free parameter, where the diffusion parameter was found to correspond to an expected range of values. Our study shows that, in general, the model is able to explain the global properties of an FD caused by a flux rope and can thus be used to help understand the underlying physics in case studies.

Interaction with Epithelial Cells Modifies Airway Macrophage Response to Ozone

EPA Science Inventory

The initial innate immune response to ozone (03) in the lung is orchestrated by structural cells, such as epithelial cells, and resident immune cells, such as airway macrophages (Macs). We developed an epithelial cell-Mac coculture model to investigate how epithelial cell-derived...

Culturing Conceptions: From First Principles

ERIC Educational Resources Information Center

Roth, Wolff-Michael; Lee, Yew Jin; Hwang, SungWon

2008-01-01

Over the past three decades, science educators have accumulated a vast amount of information on conceptions--variously defined as beliefs, ontologies, cognitive structures, mental models, or frameworks--that generally (at least initially) have been derived from interviews about certain topics. During the same time period, cultural studies has…

Wind and water tunnel testing of a morphing aquatic micro air vehicle.

PubMed

Siddall, Robert; Ortega Ancel, Alejandro; Kovač, Mirko

2017-02-06

Aerial robots capable of locomotion in both air and water would enable novel mission profiles in complex environments, such as water sampling after floods or underwater structural inspections. The design of such a vehicle is challenging because it implies significant propulsive and structural design trade-offs for operation in both fluids. In this paper, we present a unique Aquatic Micro Air Vehicle (AquaMAV), which uses a reconfigurable wing to dive into the water from flight, inspired by the plunge diving strategy of water diving birds in the family Sulidae . The vehicle's performance is investigated in wind and water tunnel experiments, from which we develop a planar trajectory model. This model is used to predict the dive behaviour of the AquaMAV, and investigate the efficacy of passive dives initiated by wing folding as a means of water entry. The paper also includes first field tests of the AquaMAV prototype where the folding wings are used to initiate a plunge dive.

SfM with MRFs: discrete-continuous optimization for large-scale structure from motion.

PubMed

Crandall, David J; Owens, Andrew; Snavely, Noah; Huttenlocher, Daniel P

2013-12-01

Recent work in structure from motion (SfM) has built 3D models from large collections of images downloaded from the Internet. Many approaches to this problem use incremental algorithms that solve progressively larger bundle adjustment problems. These incremental techniques scale poorly as the image collection grows, and can suffer from drift or local minima. We present an alternative framework for SfM based on finding a coarse initial solution using hybrid discrete-continuous optimization and then improving that solution using bundle adjustment. The initial optimization step uses a discrete Markov random field (MRF) formulation, coupled with a continuous Levenberg-Marquardt refinement. The formulation naturally incorporates various sources of information about both the cameras and points, including noisy geotags and vanishing point (VP) estimates. We test our method on several large-scale photo collections, including one with measured camera positions, and show that it produces models that are similar to or better than those produced by incremental bundle adjustment, but more robustly and in a fraction of the time.

Wind and water tunnel testing of a morphing aquatic micro air vehicle

PubMed Central

Ortega Ancel, Alejandro; Kovač, Mirko

2017-01-01

Aerial robots capable of locomotion in both air and water would enable novel mission profiles in complex environments, such as water sampling after floods or underwater structural inspections. The design of such a vehicle is challenging because it implies significant propulsive and structural design trade-offs for operation in both fluids. In this paper, we present a unique Aquatic Micro Air Vehicle (AquaMAV), which uses a reconfigurable wing to dive into the water from flight, inspired by the plunge diving strategy of water diving birds in the family Sulidae. The vehicle's performance is investigated in wind and water tunnel experiments, from which we develop a planar trajectory model. This model is used to predict the dive behaviour of the AquaMAV, and investigate the efficacy of passive dives initiated by wing folding as a means of water entry. The paper also includes first field tests of the AquaMAV prototype where the folding wings are used to initiate a plunge dive. PMID:28163877

Development and initial validation of the Impression Motivation in Sport Questionnaire-Team.

PubMed

Payne, Simon Mark; Hudson, Joanne; Akehurst, Sally; Ntoumanis, Nikos

2013-06-01

Impression motivation is an important individual difference variable that has been under-researched in sport psychology, partly due to having no appropriate measure. This study was conducted to design a measure of impression motivation in team-sport athletes. Construct validity checks decreased the initial pool of items, factor analysis (n = 310) revealed the structure of the newly developed scale, and exploratory structural equation modeling procedures (n = 406) resulted in a modified scale that retained theoretical integrity and psychometric parsimony. This process produced a 15-item, 4-factor model; the Impression Motivation in Sport Questionnaire-Team (IMSQ-T) is forwarded as a valid measure of the respondent's dispositional strength of motivation to use self-presentation in striving for four distinct interpersonal objectives: self-development, social identity development, avoidance of negative outcomes, and avoidance of damaging impressions. The availability of this measure has contributed to theoretical development, will facilitate research, and offers a tool for use in applied settings.

The Application of an Emerging Technique for Protein–Protein Interaction Interface Mapping: The Combination of Photo-Initiated Cross-Linking Protein Nanoprobes with Mass Spectrometry

PubMed Central

Ptáčková, Renata; Ječmen, Tomáš; Novák, Petr; Hudeček, Jiří; Stiborová, Marie; Šulc, Miroslav

2014-01-01

Protein–protein interaction was investigated using a protein nanoprobe capable of photo-initiated cross-linking in combination with high-resolution and tandem mass spectrometry. This emerging experimental approach introduces photo-analogs of amino acids within a protein sequence during its recombinant expression, preserves native protein structure and is suitable for mapping the contact between two proteins. The contact surface regions involved in the well-characterized interaction between two molecules of human 14-3-3ζ regulatory protein were used as a model. The employed photo-initiated cross-linking techniques extend the number of residues shown to be within interaction distance in the contact surface of the 14-3-3ζ dimer (Gln8–Met78). The results of this study are in agreement with our previously published data from molecular dynamic calculations based on high-resolution chemical cross-linking data and Hydrogen/Deuterium exchange mass spectrometry. The observed contact is also in accord with the 14-3-3ζ X-ray crystal structure (PDB 3dhr). The results of the present work are relevant to the structural biology of transient interaction in the 14-3-3ζ protein, and demonstrate the ability of the chosen methodology (the combination of photo-initiated cross-linking protein nanoprobes and mass spectrometry analysis) to map the protein-protein interface or regions with a flexible structure. PMID:24865487

Forced free-shear layer measurements

NASA Technical Reports Server (NTRS)

Leboeuf, Richard L.

1994-01-01

Detailed three-dimensional three-component phase averaged measurements of the spanwise and streamwise vorticity formation and evolution in acoustically forced plane free-shear flows have been obtained. For the first time, phase-averaged measurements of all three velocity components have been obtained in both a mixing layer and a wake on three-dimensional grids, yielding the spanwise and streamwise vorticity distributions without invoking Taylor's hypothesis. Initially, two-frequency forcing was used to phase-lock the roll-up and first pairing of the spanwise vortical structures in a plane mixing layer. The objective of this study was to measure the near-field vortical structure morphology in a mixing layer with 'natural' laminar initial boundary layers. For the second experiment the second and third subharmonics of the fundamental roll-up frequency were added to the previous two-frequency forcing in order to phase-lock the roll-up and first three pairings of the spanwise rollers in the mixing layer. The objective of this study was to determine the details of spanwise scale changes observed in previous time-averaged measurements and flow visualization of unforced mixing layers. For the final experiment, single-frequency forcing was used to phase-lock the Karman vortex street in a plane wake developing from nominally two-dimensional laminar initial boundary layers. The objective of this study was to compare measurements of the three-dimensional structure in a wake developing from 'natural' initial boundary layers to existing models of wake vortical structure.

Evaluation of a Digital Game-Based Learning Program for Enhancing Youth Mental Health: A Structural Equation Modeling of the Program Effectiveness

PubMed Central

Huen, Jenny MY; Lai, Eliza SY; Shum, Angie KY; So, Sam WK; Chan, Melissa KY; Wong, Paul WC; Law, YW

2016-01-01

Background Digital game-based learning (DGBL) makes use of the entertaining power of digital games for educational purposes. Effectiveness assessment of DGBL programs has been underexplored and no attempt has been made to simultaneously model both important components of DGBL: learning attainment (ie, educational purposes of DGBL) and engagement of users (ie, entertaining power of DGBL) in evaluating program effectiveness. Objective This study aimed to describe and evaluate an Internet-based DGBL program, Professor Gooley and the Flame of Mind, which promotes mental health to adolescents in a positive youth development approach. In particular, we investigated whether user engagement in the DGBL program could enhance their attainment on each of the learning constructs per DGBL module and subsequently enhance their mental health as measured by psychological well-being. Methods Users were assessed on their attainment on each learning construct, psychological well-being, and engagement in each of the modules. One structural equation model was constructed for each DGBL module to model the effect of users' engagement and attainment on the learning construct on their psychological well-being. Results Of the 498 secondary school students that registered and participated from the first module of the DGBL program, 192 completed all 8 modules of the program. Results from structural equation modeling suggested that a higher extent of engagement in the program activities facilitated users’ attainment on the learning constructs on most of the modules and in turn enhanced their psychological well-being after controlling for users’ initial psychological well-being and initial attainment on the constructs. Conclusions This study provided evidence that Internet intervention for mental health, implemented with the technologies and digital innovations of DGBL, could enhance youth mental health. Structural equation modeling is a promising approach in evaluating the effectiveness of DGBL programs. PMID:27717921

Buckling Analysis of Single and Multi Delamination In Composite Beam Using Finite Element Method

NASA Astrophysics Data System (ADS)

Simanjorang, Hans Charles; Syamsudin, Hendri; Giri Suada, Muhammad

2018-04-01

Delamination is one type of imperfection in structure which found usually in the composite structure. Delamination may exist due to some factors namely in-service condition where the foreign objects hit the composite structure and creates inner defect and poor manufacturing that causes the initial imperfections. Composite structure is susceptible to the compressive loading. Compressive loading leads the instability phenomenon in the composite structure called buckling. The existence of delamination inside of the structure will cause reduction in buckling strength. This paper will explain the effect of delamination location to the buckling strength. The analysis will use the one-dimensional modelling approach using two- dimensional finite element method.

The development of structure in the expanding universe

NASA Technical Reports Server (NTRS)

Silk, J.; White, S. D.

1978-01-01

A model for clustering in an expanding universe is developed based on an application of the coagulation equation to the collision and aggregation of bound condensations. While the growth rate of clustering is determined by the rate at which density fluctuations reach the nonlinear regime and therefore depends on the initial fluctuation spectrum, the mass spectrum rapidly approaches a self-similar limiting form. This form is determined by the tidal processes which lead to the merging of condensations, and is not dependent on initial conditions.

Model-Based Structural Health Monitoring of Fatigue Damage Test-Bed Specimens

DTIC Science & Technology

2011-11-15

the hull welds or notches along component edges are good initial candidates for the hypothetical damage initiation areas. The branching process adds...to it off-center. The base plate and the stiffener plate are rigidly welded by a tungsten inert gas ( TIG ) weld . Three different crack paths...shown in Figure 9(a), an 18 in long stiffener plate has been welded to each of the tested plates with 0.625 in long discrete TIG welds at 5 locations

Genus Topology of Structure in the Sloan Digital Sky Survey: Model Testing

NASA Astrophysics Data System (ADS)

Gott, J. Richard, III; Hambrick, D. Clay; Vogeley, Michael S.; Kim, Juhan; Park, Changbom; Choi, Yun-Young; Cen, Renyue; Ostriker, Jeremiah P.; Nagamine, Kentaro

2008-03-01

We measure the three-dimensional topology of large-scale structure in the Sloan Digital Sky Survey (SDSS). This allows the genus statistic to be measured with unprecedented statistical accuracy. The sample size is now sufficiently large to allow the topology to be an important tool for testing galaxy formation models. For comparison, we make mock SDSS samples using several state-of-the-art N-body simulations: the Millennium run of Springel et al. (10 billion particles), the Kim & Park CDM models (1.1 billion particles), and the Cen & Ostriker hydrodynamic code models (8.6 billion cell hydro mesh). Each of these simulations uses a different method for modeling galaxy formation. The SDSS data show a genus curve that is broadly characteristic of that produced by Gaussian random-phase initial conditions. Thus, the data strongly support the standard model of inflation where Gaussian random-phase initial conditions are produced by random quantum fluctuations in the early universe. But on top of this general shape there are measurable differences produced by nonlinear gravitational effects and biasing connected with galaxy formation. The N-body simulations have been tuned to reproduce the power spectrum and multiplicity function but not topology, so topology is an acid test for these models. The data show a "meatball" shift (only partly due to the Sloan Great Wall of galaxies) that differs at the 2.5 σ level from the results of the Millenium run and the Kim & Park dark halo models, even including the effects of cosmic variance.

Impact of Stellar Convection Criteria on the Nucleosynthetic Yields of Population III Supernovae.

NASA Astrophysics Data System (ADS)

Teffs, Jacob; Young, Tim; Lawlor, Tim

2018-01-01

A grid of 15-80 solar mass Z=0 stellar models are evolved to pre-core collapse using the stellar evolution code BRAHAMA. Each initial zero-age main sequence mass model star is evolved with two different convection criteria, Ledoux and Schwarzchild. The choice of convection produces significant changes in the evolutionary model tracks on the HR diagram, mass loss, and interior core and envelope structures. At onset of core collapse, a SNe explosion is initiated using a one-dimensional radiation-hydrodynamics code and followed for 400 days. The explosion energy is varied between 1-10 foes depending on the model as there are no observationally determined energies for population III supernovae. Due to structure differences, the Schwarzchild models resemble Type II-P SNe in their lightcurve while the Ledoux models resemble SN1987a, a Type IIpec. The nucleosynthesis is calculated using TORCH, a 3,208 isotope network, in a post process method using the hydrodynamic history. The Ledoux models have, on average, higher yields for elements above Fe compared to the Schwarzchild. Using a Salpeter IMF and other recently published population III IMF’s, the net integrated yields per solar mass are calculated and compared to published theoretical results and to published observations of extremely metal poor halo stars of [Fe/H] < -3. Preliminary results show the lower mass models of both criteria show similar trends to the extremely metal poor halo stars but more work and analysis is required.

Smart grid initialization reduces the computational complexity of multi-objective image registration based on a dual-dynamic transformation model to account for large anatomical differences

NASA Astrophysics Data System (ADS)

Bosman, Peter A. N.; Alderliesten, Tanja

2016-03-01

We recently demonstrated the strong potential of using dual-dynamic transformation models when tackling deformable image registration problems involving large anatomical differences. Dual-dynamic transformation models employ two moving grids instead of the common single moving grid for the target image (and single fixed grid for the source image). We previously employed powerful optimization algorithms to make use of the additional flexibility offered by a dual-dynamic transformation model with good results, directly obtaining insight into the trade-off between important registration objectives as a result of taking a multi-objective approach to optimization. However, optimization has so far been initialized using two regular grids, which still leaves a great potential of dual-dynamic transformation models untapped: a-priori grid alignment with image structures/areas that are expected to deform more. This allows (far) less grid points to be used, compared to using a sufficiently refined regular grid, leading to (far) more efficient optimization, or, equivalently, more accurate results using the same number of grid points. We study the implications of exploiting this potential by experimenting with two new smart grid initialization procedures: one manual expert-based and one automated image-feature-based. We consider a CT test case with large differences in bladder volume with and without a multi-resolution scheme and find a substantial benefit of using smart grid initialization.

Development of a Self-Report Physical Function Instrument for Disability Assessment: Item Pool Construction and Factor Analysis

PubMed Central

McDonough, Christine M.; Jette, Alan M.; Ni, Pengsheng; Bogusz, Kara; Marfeo, Elizabeth E; Brandt, Diane E; Chan, Leighton; Meterko, Mark; Haley, Stephen M.; Rasch, Elizabeth K.

2014-01-01

Objectives To build a comprehensive item pool representing work-relevant physical functioning and to test the factor structure of the item pool. These developmental steps represent initial outcomes of a broader project to develop instruments for the assessment of function within the context of Social Security Administration (SSA) disability programs. Design Comprehensive literature review; gap analysis; item generation with expert panel input; stakeholder interviews; cognitive interviews; cross-sectional survey administration; and exploratory and confirmatory factor analyses to assess item pool structure. Setting In-person and semi-structured interviews; internet and telephone surveys. Participants A sample of 1,017 SSA claimants, and a normative sample of 999 adults from the US general population. Interventions Not Applicable. Main Outcome Measure Model fit statistics Results The final item pool consisted of 139 items. Within the claimant sample 58.7% were white; 31.8% were black; 46.6% were female; and the mean age was 49.7 years. Initial factor analyses revealed a 4-factor solution which included more items and allowed separate characterization of: 1) Changing and Maintaining Body Position, 2) Whole Body Mobility, 3) Upper Body Function and 4) Upper Extremity Fine Motor. The final 4-factor model included 91 items. Confirmatory factor analyses for the 4-factor models for the claimant and the normative samples demonstrated very good fit. Fit statistics for claimant and normative samples respectively were: Comparative Fit Index = 0.93 and 0.98; Tucker-Lewis Index = 0.92 and 0.98; Root Mean Square Error Approximation = 0.05 and 0.04. Conclusions The factor structure of the Physical Function item pool closely resembled the hypothesized content model. The four scales relevant to work activities offer promise for providing reliable information about claimant physical functioning relevant to work disability. PMID:23542402

Crustal structure of the Dabie orogenic belt (eastern China) inferred from gravity and magnetic data

NASA Astrophysics Data System (ADS)

Yang, Yu-shan; Li, Yuan-yuan

2018-01-01

In order to better characterize the crustal structure of the Dabie orogen and its tectonic history, we present a crustal structure along a 500 km long profile across the Dabie orogenic belt using various data processing and interpretation of the gravity and magnetic data. Source depth estimations from the spectral analysis by continuous wavelet transform (CWT) provide better constraints for constructing the initial density model. The calculated gravity effects from the initial model show great discrepancy with the observed data, especially at the center of the profile. More practical factors are then incorporated into the gravity modeling. First, we add a high density body right beneath the high pressure metamorphic (HPM) and ultrahigh pressure metamorphic (UHPM) belt considering the exposed HPM and UHPM rocks in the mid of our profile. Then, the anomalous bodies A, B, and C inferred from the CWT-based spectral analysis results are fixed in the model geometry. In the final crustal density structure, two anomalous bodies B and C with high density and low magnetization could possibly be attributed to metasomatised mantle materials by SiO2-rich melt derived from the foundering subducted mafic lower crust. Under the extensional environment in the early Cretaceous, the upwelling metasomatised mantle was partially melted to produce the parental magma of the post-collisional mafic-ultramafic intrusive rocks. As for the low density body A with strong magnetization located in the lower crust right beneath the HP and UHP metamorphic belt, it is more likely to be composed of serpentinized mantle peridotite (SMP). This serpentinized mantle peridotite body (SMPB) represents the emplacement of mantle-derived peridotites in the crust, accompanying the exhumation of the UHP metamorphic rocks.

Composite load spectra for select space propulsion structural components

NASA Technical Reports Server (NTRS)

Newell, J. F.; Kurth, R. E.; Ho, H.

1986-01-01

A multiyear program is performed with the objective to develop generic load models with multiple levels of progressive sophistication to simulate the composite (combined) load spectra that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades, and liquid oxygen (LOX) posts. Progress of the first year's effort includes completion of a sufficient portion of each task -- probabilistic models, code development, validation, and an initial operational code. This code has from its inception an expert system philosophy that could be added to throughout the program and in the future. The initial operational code is only applicable to turbine blade type loadings. The probabilistic model included in the operational code has fitting routines for loads that utilize a modified Discrete Probabilistic Distribution termed RASCAL, a barrier crossing method and a Monte Carlo method. An initial load model was developed by Battelle that is currently used for the slowly varying duty cycle type loading. The intent is to use the model and related codes essentially in the current form for all loads that are based on measured or calculated data that have followed a slowly varying profile.

Modeling of fracture of protective concrete structures under impact loads

NASA Astrophysics Data System (ADS)

Radchenko, P. A.; Batuev, S. P.; Radchenko, A. V.; Plevkov, V. S.

2015-10-01

This paper presents results of numerical simulation of interaction between a Boeing 747-400 aircraft and the protective shell of a nuclear power plant. The shell is presented as a complex multilayered cellular structure consisting of layers of concrete and fiber concrete bonded with steel trusses. Numerical simulation was performed three-dimensionally using the original algorithm and software taking into account algorithms for building grids of complex geometric objects and parallel computations. Dynamics of the stress-strain state and fracture of the structure were studied. Destruction is described using a two-stage model that allows taking into account anisotropy of elastic and strength properties of concrete and fiber concrete. It is shown that wave processes initiate destruction of the cellular shell structure; cells start to destruct in an unloading wave originating after the compression wave arrival at free cell surfaces.

The evolution of void-filled cosmological structures

NASA Technical Reports Server (NTRS)

Regos, Eniko; Geller, Margaret J.

1991-01-01

1D, 2D, and 3D simulations are used here to investigate the salient features in the evolution of void-filled cosmological structures in universes with arbitrary values of Omega. It is found that the growth of a void as a function of time decreases significantly at the time corresponding to Omega = 0.5. In models constructed in 2D and 3D, suitable initial conditions lead to cellular structure with faceted voids similar to those observed in redshift surveys. Matter compressed to planes flows more rapidly toward condensations at the intersections than would be expected for spherical infall. The peculiar streaming velocities for void diameters of 5000 km/s should be observable. The simulations provide a more physical basis and dynamics for the bubbly and Voronois tesselation models used to derive statistical properties of cellular large-scale structure.

A Structural Evaluation of a Large-Scale Quasi-Experimental Microfinance Initiative

PubMed Central

Kaboski, Joseph P.; Townsend, Robert M.

2010-01-01

This paper uses a structural model to understand, predict, and evaluate the impact of an exogenous microcredit intervention program, the Thai Million Baht Village Fund program. We model household decisions in the face of borrowing constraints, income uncertainty, and high-yield indivisible investment opportunities. After estimation of parameters using pre-program data, we evaluate the model’s ability to predict and interpret the impact of the village fund intervention. Simulations from the model mirror the data in yielding a greater increase in consumption than credit, which is interpreted as evidence of credit constraints. A cost-benefit analysis using the model indicates that some households value the program much more than its per household cost, but overall the program costs 20 percent more than the sum of these benefits. PMID:22162594

Continuous quality improvement: a shared governance model that maximizes agent-specific knowledge.

PubMed

Burkoski, Vanessa; Yoon, Jennifer

2013-01-01

Motivate, Innovate, Celebrate: an innovative shared governance model through the establishment of continuous quality improvement (CQI) councils was implemented across the London Health Sciences Centre (LHSC). The model leverages agent-specific knowledge at the point of care and provides a structure aimed at building human resources capacity and sustaining enhancements to quality and safe care delivery. Interprofessional and cross-functional teams work through the CQI councils to identify, formulate, execute and evaluate CQI initiatives. In addition to a structure that facilitates collaboration, accountability and ownership, a corporate CQI Steering Committee provides the forum for scaling up and spreading this model. Point-of-care staff, clinical management and educators were trained in LEAN methodology and patient experience-based design to ensure sufficient knowledge and resources to support the implementation.

Investigations of formation of quasi-static vortex-structures in granular bodies using DEM

NASA Astrophysics Data System (ADS)

Kozicki, Jan; Tejchman, Jacek

2017-06-01

The paper presents some two-dimensional simulation results of vortex-structures in cohesionless initially dense sand during quasi-static passive wall translation. The sand behaviour was simulated using the discrete element method (DEM). Sand grains were modelled by spheres with contact moments to approximately capture the irregular grain shape. In order to detect vortex-structures, the Helmholtz-Hodge decomposition of a flow displacement field from DEM calculations was used. This approach enabled us to distinguish both incompressibility and vorticity in the granular displacement field.

Evaluation of a Progressive Failure Analysis Methodology for Laminated Composite Structures

NASA Technical Reports Server (NTRS)

Sleight, David W.; Knight, Norman F., Jr.; Wang, John T.

1997-01-01

A progressive failure analysis methodology has been developed for predicting the nonlinear response and failure of laminated composite structures. The progressive failure analysis uses C plate and shell elements based on classical lamination theory to calculate the in-plane stresses. Several failure criteria, including the maximum strain criterion, Hashin's criterion, and Christensen's criterion, are used to predict the failure mechanisms. The progressive failure analysis model is implemented into a general purpose finite element code and can predict the damage and response of laminated composite structures from initial loading to final failure.

Seismic source inversion using Green's reciprocity and a 3-D structural model for the Japanese Islands

NASA Astrophysics Data System (ADS)

Simutė, S.; Fichtner, A.

2015-12-01

We present a feasibility study for seismic source inversions using a 3-D velocity model for the Japanese Islands. The approach involves numerically calculating 3-D Green's tensors, which is made efficient by exploiting Green's reciprocity. The rationale for 3-D seismic source inversion has several aspects. For structurally complex regions, such as the Japan area, it is necessary to account for 3-D Earth heterogeneities to prevent unknown structure polluting source solutions. In addition, earthquake source characterisation can serve as a means to delineate existing faults. Source parameters obtained for more realistic Earth models can then facilitate improvements in seismic tomography and early warning systems, which are particularly important for seismically active areas, such as Japan. We have created a database of numerically computed 3-D Green's reciprocals for a 40°× 40°× 600 km size area around the Japanese Archipelago for >150 broadband stations. For this we used a regional 3-D velocity model, recently obtained from full waveform inversion. The model includes attenuation and radial anisotropy and explains seismic waveform data for periods between 10 - 80 s generally well. The aim is to perform source inversions using the database of 3-D Green's tensors. As preliminary steps, we present initial concepts to address issues that are at the basis of our approach. We first investigate to which extent Green's reciprocity works in a discrete domain. Considering substantial amounts of computed Green's tensors we address storage requirements and file formatting. We discuss the importance of the initial source model, as an intelligent choice can substantially reduce the search volume. Possibilities to perform a Bayesian inversion and ways to move to finite source inversion are also explored.

Optical systems integrated modeling

NASA Technical Reports Server (NTRS)

Shannon, Robert R.; Laskin, Robert A.; Brewer, SI; Burrows, Chris; Epps, Harlan; Illingworth, Garth; Korsch, Dietrich; Levine, B. Martin; Mahajan, Vini; Rimmer, Chuck

1992-01-01

An integrated modeling capability that provides the tools by which entire optical systems and instruments can be simulated and optimized is a key technology development, applicable to all mission classes, especially astrophysics. Many of the future missions require optical systems that are physically much larger than anything flown before and yet must retain the characteristic sub-micron diffraction limited wavefront accuracy of their smaller precursors. It is no longer feasible to follow the path of 'cut and test' development; the sheer scale of these systems precludes many of the older techniques that rely upon ground evaluation of full size engineering units. The ability to accurately model (by computer) and optimize the entire flight system's integrated structural, thermal, and dynamic characteristics is essential. Two distinct integrated modeling capabilities are required. These are an initial design capability and a detailed design and optimization system. The content of an initial design package is shown. It would be a modular, workstation based code which allows preliminary integrated system analysis and trade studies to be carried out quickly by a single engineer or a small design team. A simple concept for a detailed design and optimization system is shown. This is a linkage of interface architecture that allows efficient interchange of information between existing large specialized optical, control, thermal, and structural design codes. The computing environment would be a network of large mainframe machines and its users would be project level design teams. More advanced concepts for detailed design systems would support interaction between modules and automated optimization of the entire system. Technology assessment and development plans for integrated package for initial design, interface development for detailed optimization, validation, and modeling research are presented.

A New Tropical Cyclone Dynamic Initialization Technique Using High Temporal and Spatial Density Atmospheric Motion Vectors and Airborne Field Campaign Data

NASA Technical Reports Server (NTRS)

Hendricks, Eric A.; Bell, Michael M.; Elsberry, Russell L.; Velden, Chris S.; Cecil, Dan

2016-01-01

Background: Initialization of tropical cyclones in numerical weather prediction (NWP) systems is a great challenge: Mass-wind ?eld balance; Secondary circulation and heating; Asymmetries. There can be large adjustments in structure and intensity in the ?rst 24 hours if the initial vortex is not in balance: Spurious gravity waves; Spin-up (model and physics). Existing mesoscale NWP model TC (Tropical Cyclone) initialization strategies: Bogus vortex, cold start from global analyses; 3DVAR or 4DVAR, possibly with synthetic observations; EnKF (Ensemble Kalman Filter); Dynamic initialization. Dynamic initialization allows vortex to have improved balance and physics spin-up at the initial time (e.g., Hendricks et al. 2013, 2011; Nguyen and Chen 2011; Fiorino and Warner 1981; Hoke and Anthes 1976). Himawari-8 geostationary satellite has capability of continuous imagery (10-minutes) over the full disk: New GOES-R satellites will have same capability. This will allow for unprecedented observations of tropical cyclones. However, current data assimila1on systems are not capable of ingesting such high temporal observations (Atmospheric Mo1on Vectors - AMVs). Hourly AMVs are produced, and thinned to 100-kilometer spacing in the horizontal. An entirely new data assimilation concept is required to utilize these observations.

FRankenstein becomes a cyborg: the automatic recombination and realignment of fold recognition models in CASP6.

PubMed

Kosinski, Jan; Gajda, Michal J; Cymerman, Iwona A; Kurowski, Michal A; Pawlowski, Marcin; Boniecki, Michal; Obarska, Agnieszka; Papaj, Grzegorz; Sroczynska-Obuchowicz, Paulina; Tkaczuk, Karolina L; Sniezynska, Paulina; Sasin, Joanna M; Augustyn, Anna; Bujnicki, Janusz M; Feder, Marcin

2005-01-01

In the course of CASP6, we generated models for all targets using a new version of the "FRankenstein's monster approach." Previously (in CASP5) we were able to build many very accurate full-atom models by selection and recombination of well-folded fragments obtained from crude fold recognition (FR) results, followed by optimization of the sequence-structure fit and assessment of alternative alignments on the structural level. This procedure was however very arduous, as most of the steps required extensive visual and manual input from the human modeler. Now, we have automated the most tedious steps, such as superposition of alternative models, extraction of best-scoring fragments, and construction of a hybrid "monster" structure, as well as generation of alternative alignments in the regions that remain poorly scored in the refined hybrid model. We have also included the ROSETTA method to construct those parts of the target for which no reasonable structures were generated by FR methods (such as long insertions and terminal extensions). The analysis of successes and failures of the current version of the FRankenstein approach in modeling of CASP6 targets reveals that the considerably streamlined and automated method performs almost as well as the initial, mostly manual version, which suggests that it may be a useful tool for accurate protein structure prediction even in the hands of nonexperts. 2005 Wiley-Liss, Inc.

Aeroelastic System Development Using Proper Orthogonal Decomposition and Volterra Theory

NASA Technical Reports Server (NTRS)

Lucia, David J.; Beran, Philip S.; Silva, Walter A.

2003-01-01

This research combines Volterra theory and proper orthogonal decomposition (POD) into a hybrid methodology for reduced-order modeling of aeroelastic systems. The out-come of the method is a set of linear ordinary differential equations (ODEs) describing the modal amplitudes associated with both the structural modes and the POD basis functions for the uid. For this research, the structural modes are sine waves of varying frequency, and the Volterra-POD approach is applied to the fluid dynamics equations. The structural modes are treated as forcing terms which are impulsed as part of the uid model realization. Using this approach, structural and uid operators are coupled into a single aeroelastic operator. This coupling converts a free boundary uid problem into an initial value problem, while preserving the parameter (or parameters) of interest for sensitivity analysis. The approach is applied to an elastic panel in supersonic cross ow. The hybrid Volterra-POD approach provides a low-order uid model in state-space form. The linear uid model is tightly coupled with a nonlinear panel model using an implicit integration scheme. The resulting aeroelastic model provides correct limit-cycle oscillation prediction over a wide range of panel dynamic pressure values. Time integration of the reduced-order aeroelastic model is four orders of magnitude faster than the high-order solution procedure developed for this research using traditional uid and structural solvers.

Unstructured 5′-tails act through ribosome standby to override inhibitory structure at ribosome binding sites

PubMed Central

Sterk, Maaike; Romilly, Cédric; Wagner, E Gerhart H

2018-01-01

Abstract Initiation is the rate-limiting step in translation. It is well-known that stable structure at a ribosome binding site (RBS) impedes initiation. The ribosome standby model of de Smit and van Duin, based on studies of the MS2 phage coat cistron, proposed how high translation rates can be reconciled with stable, inhibitory structures at an RBS. Here, we revisited the coat protein system and assessed the translation efficiency from its sequestered RBS by introducing standby mutations. Further experiments with gfp reporter constructs assessed the effects of 5′-tails—as standby sites—with respect to length and sequence contributions. In particular, combining in vivo and in vitro assays, we can show that tails of CA-dinucleotide repeats—and to a lesser extent, AU-repeats—dramatically increase translation rates. Tails of increasing length reach maximal rate-enhancing effects at 16–18 nucleotides. These standby tails are single-stranded and do not exert their effect by structure changes in the neighboring RBS stem–loop. In vitro translation and toeprinting assays furthermore demonstrate that standby effects are exerted at the level of translation initiation. Finally, as expected, destabilizing mutations within the coat RBS indicate an interplay with the effects of standby tails. PMID:29420821

Leadership: validation of a self-report scale.

PubMed

Dussault, Marc; Frenette, Eric; Fernet, Claude

2013-04-01

The aim of this paper was to propose and test the factor structure of a new self-report questionnaire on leadership. A sample of 373 school principals in the Province of Quebec, Canada completed the initial 46-item version of the questionnaire. In order to obtain a questionnaire of minimal length, a four-step procedure was retained. First, items analysis was performed using Classical Test Theory. Second, Rasch analysis was used to identify non-fitting or overlapping items. Third, a confirmatory factor analysis (CFA) using structural equation modelling was performed on the 21 remaining items to verify the factor structure of the scale. Results show that the model with a single third-order dimension (leadership), two second-order dimensions (transactional and transformational leadership), and one first-order dimension (laissez-faire leadership) provides a good fit to the data. Finally, invariance of factor structure was assessed with a second sample of 222 vice-principals in the Province of Quebec, Canada. This model is in agreement with the theoretical model developed by Bass (1985), upon which the questionnaire is based.

Evaluating the Factor Validity of the Children's Organizational Skills Scale in Youth with ADHD.

PubMed

Molitor, Stephen J; Langberg, Joshua M; Evans, Steven W; Dvorsky, Melissa R; Bourchtein, Elizaveta; Eddy, Laura D; Smith, Zoe R; Oddo, Lauren E

2017-06-01

Children and adolescents with ADHD often have difficulties with organization, time management, and planning (OTMP) skills, and these skills are a common target of intervention. A limited array of tools for measuring these abilities in youth is available, and one of the most prominent measures is the Children's Organizational Skills Scale (COSS). Although the COSS fills an important need, a replication of the COSS factor structure outside of initial measure development has not been conducted in any population. Given that the COSS is frequently used in ADHD research, the current study evaluated the factor structure of the parent-rated COSS in a sample ( N = 619) of adolescents with ADHD. Results indicated that the original factor structure could be replicated, although the use of item parcels appeared to affect model fit statistics. An alternative bi-factor model was also tested that did not require the use of parcels, with results suggesting similar model fit in comparison to the original factor structure. Exploratory validity tests indicated that the domain-general factor of the bi-factor model appears related to broad executive functioning abilities.

Summary of Research Report

NASA Technical Reports Server (NTRS)

Elishakoff, Isaac

1998-01-01

Ten papers, published in various publications, on buckling, and the effects of imperfections on various structures are presented. These papers are: (1) Buckling mode localization in elastic plates due to misplacement in the stiffner location; (2) On vibrational imperfection sensitivity on Augusti's model structure in the vicinity of a non-linear static state; (3) Imperfection sensitivity due to elastic moduli in the Roorda Koiter frame; (4) Buckling mode localization in a multi-span periodic structure with a disorder in a single span; (5) Prediction of natural frequency and buckling load variability due to uncertainty in material properties by convex modeling; (6) Derivation of multi-dimensional ellipsoidal convex model for experimental data; (7) Passive control of buckling deformation via Anderson localization phenomenon; (8)Effect of the thickness and initial im perfection on buckling on composite cylindrical shells: asymptotic analysis and numerical results by BOSOR4 and PANDA2; (9) Worst case estimation of homology design by convex analysis; (10) Buckling of structures with uncertain imperfections - Personal perspective.

Structure refinement of membrane proteins via molecular dynamics simulations.

PubMed

Dutagaci, Bercem; Heo, Lim; Feig, Michael

2018-07-01

A refinement protocol based on physics-based techniques established for water soluble proteins is tested for membrane protein structures. Initial structures were generated by homology modeling and sampled via molecular dynamics simulations in explicit lipid bilayer and aqueous solvent systems. Snapshots from the simulations were selected based on scoring with either knowledge-based or implicit membrane-based scoring functions and averaged to obtain refined models. The protocol resulted in consistent and significant refinement of the membrane protein structures similar to the performance of refinement methods for soluble proteins. Refinement success was similar between sampling in the presence of lipid bilayers and aqueous solvent but the presence of lipid bilayers may benefit the improvement of lipid-facing residues. Scoring with knowledge-based functions (DFIRE and RWplus) was found to be as good as scoring using implicit membrane-based scoring functions suggesting that differences in internal packing is more important than orientations relative to the membrane during the refinement of membrane protein homology models. © 2018 Wiley Periodicals, Inc.

SELF-ORGANIZED BRAIDING AND THE STRUCTURE OF CORONAL LOOPS

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

Berger, Mitchell A.; Asgari-Targhi, Mahboubeh, E-mail: m.berger@exeter.ac.u, E-mail: m.asgari@ucl.ac.u

2009-11-01

The Parker model for heating of the solar corona involves reconnection of braided magnetic flux elements. Much of this braiding is thought to occur at as yet unresolved scales, for example, braiding of threads within an extreme-ultraviolet or X-ray loop. However, some braiding may be still visible at scales accessible to TRACE or Hinode. We suggest that attempts to estimate the amount of braiding at these scales must take into account the degree of coherence of the braid structure. In this paper, we examine the effect of reconnection on the structure of a braided magnetic field. We demonstrate that simplemore » models of braided magnetic fields which balance the input of topological structure with reconnection evolve to a self-organized critical state. An initially random braid can become highly ordered, with coherence lengths obeying power-law distributions. The energy released during reconnection also obeys a power law. Our model gives more frequent (but smaller) energy releases nearer to the ends of a coronal loop.« less

A Tale of Two Trails: Exploring Different Paths to Success

PubMed Central

Walker, Jennifer G.; Evenson, Kelly R.; Davis, William J.; Bors, Philip; Rodríguez, Daniel A.

2016-01-01

Background This comparative case study investigates 2 successful community trail initiatives, using the Active Living By Design (ALBD) Community Action Model as an analytical framework. The model includes 5 strategies: preparation, promotion, programs, policy, and physical projects. Methods Key stakeholders at 2 sites participated in in-depth interviews (N = 14). Data were analyzed for content using Atlas Ti and grouped according to the 5 strategies. Results Preparation Securing trail resources was challenging, but shared responsibilities facilitated trail development. Promotions The initiatives demonstrated minimal physical activity encouragement strategies. Programs Community stakeholders did not coordinate programmatic opportunities for routine physical activity. Policy Trails’ inclusion in regional greenway master plans contributed to trail funding and development. Policies that were formally institutionalized and enforced led to more consistent trail construction and safer conditions for users. Physical Projects Consistent standards for way finding signage and design safety features enhanced trail usability and safety. Conclusions Communities with different levels of government support contributed unique lessons to inform best practices of trail initiatives. This study revealed a disparity between trail development and use-encouragement strategies, which may limit trails’ impact on physical activity. The ALBD Community Action Model provided a viable framework to structure cross-disciplinary community trail initiatives. PMID:21597125

A Comparison of Perturbed Initial Conditions and Multiphysics Ensembles in a Severe Weather Episode in Spain

NASA Technical Reports Server (NTRS)

Tapiador, Francisco; Tao, Wei-Kuo; Angelis, Carlos F.; Martinez, Miguel A.; Cecilia Marcos; Antonio Rodriguez; Hou, Arthur; Jong Shi, Jain

2012-01-01

Ensembles of numerical model forecasts are of interest to operational early warning forecasters as the spread of the ensemble provides an indication of the uncertainty of the alerts, and the mean value is deemed to outperform the forecasts of the individual models. This paper explores two ensembles on a severe weather episode in Spain, aiming to ascertain the relative usefulness of each one. One ensemble uses sensible choices of physical parameterizations (precipitation microphysics, land surface physics, and cumulus physics) while the other follows a perturbed initial conditions approach. The results show that, depending on the parameterizations, large differences can be expected in terms of storm location, spatial structure of the precipitation field, and rain intensity. It is also found that the spread of the perturbed initial conditions ensemble is smaller than the dispersion due to physical parameterizations. This confirms that in severe weather situations operational forecasts should address moist physics deficiencies to realize the full benefits of the ensemble approach, in addition to optimizing initial conditions. The results also provide insights into differences in simulations arising from ensembles of weather models using several combinations of different physical parameterizations.

Compression strength of composite primary structural components

NASA Technical Reports Server (NTRS)

Johnson, Eric R.

1992-01-01

A status report of work performed during the period May 1, 1992 to October 31, 1992 is presented. Research was conducted in three areas: delamination initiation in postbuckled dropped-ply laminates; stiffener crippling initiated by delamination; and pressure pillowing of an orthogonally stiffened cylindrical shell. The geometrically nonlinear response and delamination initiation of compression-loaded dropped-ply laminates is analyzed. A computational model of the stiffener specimens that includes the capability to predict the interlaminar response at the flange free edge in postbuckling is developed. The distribution of the interacting loads between the stiffeners and the shell wall, particularly at the load transfer at the stiffener crossing point, is determined.

A 1-D evolutionary model for icy satellites, applied to Enceladus

NASA Astrophysics Data System (ADS)

Prialnik, Dina; Malamud, Uri

2015-11-01

A 1-D long-term evolution code for icy satellites is presented, which couples multiple processes: water migration, geochemical reactions, water and silicate phase transitions, crystallization, compaction by self-gravity, and ablation. The code takes into account various energy sources: tidal heating, radiogenic heating, geochemical energy released by serpentinization or absorbed by mineral dehydration, gravitational energy, and insolation. It includes heat transport by conduction, convection, and advection.The code is applied to Enceladus, by guessing the initial conditions that would render a structure compatible with present-day observations, and adopting a homogeneous initial structure. Assuming that the satellite has been losing water continually along its evolution, it follows that it was formed as a more massive, more ice-rich and more porous object, and gradually transformed into its present day state, due to sustained tidal heating. Several initial compositions and evolution scenarios are considered, and the evolution is simulated for the age of the Solar System. The results corresponding to the present configuration are confronted with the available observational constraints. The present configuration is shown to be differentiated into a pure icy mantle, several tens of km thick, overlying a rocky core, composed of dehydrated rock in the central part and hydrated rock in the outer part. Such a differentiated structure is obtained not only for Enceladus, but for other medium size ice-rich bodies as well.Predictions for Enceladus are a higher rock/ice mass ratio than previously assumed, and a thinner ice mantle, compatible with recent estimates based on gravity field measurements. Although, obviously, the 1-D model cannot be used to explain local phenomena, it sheds light on the internal structure invoked in explanations of localized features and activities.

Monte Carlo simulation methodology for the reliabilty of aircraft structures under damage tolerance considerations

NASA Astrophysics Data System (ADS)

Rambalakos, Andreas

Current federal aviation regulations in the United States and around the world mandate the need for aircraft structures to meet damage tolerance requirements through out the service life. These requirements imply that the damaged aircraft structure must maintain adequate residual strength in order to sustain its integrity that is accomplished by a continuous inspection program. The multifold objective of this research is to develop a methodology based on a direct Monte Carlo simulation process and to assess the reliability of aircraft structures. Initially, the structure is modeled as a parallel system with active redundancy comprised of elements with uncorrelated (statistically independent) strengths and subjected to an equal load distribution. Closed form expressions for the system capacity cumulative distribution function (CDF) are developed by expanding the current expression for the capacity CDF of a parallel system comprised by three elements to a parallel system comprised with up to six elements. These newly developed expressions will be used to check the accuracy of the implementation of a Monte Carlo simulation algorithm to determine the probability of failure of a parallel system comprised of an arbitrary number of statistically independent elements. The second objective of this work is to compute the probability of failure of a fuselage skin lap joint under static load conditions through a Monte Carlo simulation scheme by utilizing the residual strength of the fasteners subjected to various initial load distributions and then subjected to a new unequal load distribution resulting from subsequent fastener sequential failures. The final and main objective of this thesis is to present a methodology for computing the resulting gradual deterioration of the reliability of an aircraft structural component by employing a direct Monte Carlo simulation approach. The uncertainties associated with the time to crack initiation, the probability of crack detection, the exponent in the crack propagation rate (Paris equation) and the yield strength of the elements are considered in the analytical model. The structural component is assumed to consist of a prescribed number of elements. This Monte Carlo simulation methodology is used to determine the required non-periodic inspections so that the reliability of the structural component will not fall below a prescribed minimum level. A sensitivity analysis is conducted to determine the effect of three key parameters on the specification of the non-periodic inspection intervals: namely a parameter associated with the time to crack initiation, the applied nominal stress fluctuation and the minimum acceptable reliability level.

Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies

NASA Astrophysics Data System (ADS)

Kouchaki, Alireza; Gülseren, Oğuz; Hadipour, Nasser; Mirzaei, Mahmoud

2016-06-01

Decorations of silicon carbide (SiC) fullerene-like nanoparticles by fluorouracil (FU) and its tautomers are investigated through density functional theory (DFT) calculations. Two models of fullerene-like particles including Si12C8 and Si8C12 are constructed to be counterparts of decorated hybrid structures, FU@Si12C8 and FU@Si8C12, respectively. The initial models including original FU and tautomeric structures and SiC nanoparticles are individually optimized and then combined for further optimizations in the hybrid forms. Covalent bonds are observed for FU@Si12C8 hybrids, whereas non-covalent interactions are seen for FU@Si8C12 ones. The obtained properties indicated that Si12C8 model could be considered as a better counterpart for interactions with FU structures than Si8C12 model. The results also showed significant effects of interactions on the properties of atoms close to the interacting regions in nanoparticles. Finally, the tautomeric structures show different behaviors in interactions with SiC nanoparticles, in which the SiC nanoparticles could be employed to detect the situations of tautomeric processes for FU structures.

The Father Friendly Initiative within Families: Using a logic model to develop program theory for a father support program.

PubMed

Gervais, Christine; de Montigny, Francine; Lacharité, Carl; Dubeau, Diane

2015-10-01

The transition to fatherhood, with its numerous challenges, has been well documented. Likewise, fathers' relationships with health and social services have also begun to be explored. Yet despite the problems fathers experience in interactions with healthcare services, few programs have been developed for them. To explain this, some authors point to the difficulty practitioners encounter in developing and structuring the theory of programs they are trying to create to promote and support father involvement (Savaya, R., & Waysman, M. (2005). Administration in Social Work, 29(2), 85), even when such theory is key to a program's effectiveness (Chen, H.-T. (2005). Practical program evaluation. Thousand Oaks, CA: Sage Publications). The objective of the present paper is to present a tool, the logic model, to bridge this gap and to equip practitioners for structuring program theory. This paper addresses two questions: (1) What would be a useful instrument for structuring the development of program theory in interventions for fathers? (2) How would the concepts of a father involvement program best be organized? The case of the Father Friendly Initiative within Families (FFIF) program is used to present and illustrate six simple steps for developing a logic model that are based on program theory and demonstrate its relevance. Crown Copyright © 2015. Published by Elsevier Ltd. All rights reserved.

The complexity of the CaF2:Yb system: evidence that CaF2:Yb2+ is not an impurity trapped exciton system

NASA Astrophysics Data System (ADS)

Mackeen, Cameron; Bridges, Frank; Kozina, Michael; Mehta, Apurva; Reid, M. F.; Wells, J.-P. R.; BarandiaráN, Zoila

Fluorite crystal structures doped with rare-earth elements exhibit an anomalous redshifted luminescence upon UV excitation, generally attributed to the relaxation of impurity trapped excitons (ITE). We find that the intensity of this luminescence decreases as the total concentration of Yb 2+ increases in unexposed samples, which is in conflict with the currently accepted ITE model. Further, using x-ray absorption spectroscopy and UV-vis studies of CaF2:Yb, we find a large (but reversible) Yb valence reduction upon x-ray exposure at 200 K - from mostly 3+ to 2+. This valence reduction is stable for long time periods at low T < 50 K, but reverts to the initial state upon warming to 300 K. After reverting to the initial valence state of 3+ the anomalous luminescence does not reappear; only after annealing at 900 K do we again observe the anomalous emission below 150 K. To explore the mechanism at work, we employ extended x-ray fine-structure absorption spectroscopy (EXAFS) to probe local structure and its role in the anomalous luminescence. The x-ray and emission studies show that CaF2:Yb is not described by the ITE model; the data appear more consistent with an intervalence charge transfer (IVCT) model. It is likely that many similar ITE systems have also been misidentified.

PROGEN: An automated modelling algorithm for the generation of complete protein structures from the α-carbon atomic coordinates

NASA Astrophysics Data System (ADS)

Mandal, Chhabinath; Linthicum, D. Scott

1993-04-01

A modelling algorithm (PROGEN) for the generation of complete protein atomic coordinates from only the α-carbon coordinates is described. PROGEN utilizes an optimal geometry parameter (OGP) database for the positioning of atoms for each amino acid of the polypeptide model. The OGP database was established by examining the statistical correlations between 23 different intra-peptide and inter-peptide geometric parameters relative to the α-carbon distances for each amino acid in a library of 19 known proteins from the Brookhaven Protein Database (BPDB). The OGP files for specific amino acids and peptides were used to generate the atomic positions, with respect to α-carbons, for main-chain and side-chain atoms in the modelled structure. Refinement of the initial model was accomplished using energy minimization (EM) and molecular dynamics techniques. PROGEN was tested using 60 known proteins in the BPDB, representing a wide spectrum of primary and secondary structures. Comparison between PROGEN models and BPDB crystal reference structures gave r.m.s.d. values for peptide main-chain atoms between 0.29 and 0.76 Å, with a grand average of 0.53 Å for all 60 models. The r.m.s.d. for all non-hydrogen atoms ranged between 1.44 and 1.93 Å for the 60 polypeptide models. PROGEN was also able to make the correct assignment of cis- or trans-proline configurations in the protein structures examined. PROGEN offers a fully automatic building and refinement procedure and requires no special or specific structural considerations for the protein to be modelled.

Hierarchical Model for the Evolution of Cloud Complexes

NASA Astrophysics Data System (ADS)

Sánchez D., Néstor M.; Parravano, Antonio

1999-01-01

The structure of cloud complexes appears to be well described by a tree structure (i.e., a simplified ``stick man'') representation when the image is partitioned into ``clouds.'' In this representation, the parent-child relationships are assigned according to containment. Based on this picture, a hierarchical model for the evolution of cloud complexes, including star formation, is constructed. The model follows the mass evolution of each substructure by computing its mass exchange with its parent and children. The parent-child mass exchange (evaporation or condensation) depends on the radiation density at the interphase. At the end of the ``lineage,'' stars may be born or die, so that there is a nonstationary mass flow in the hierarchical structure. For a variety of parameter sets the system follows the same series of steps to transform diffuse gas into stars, and the regulation of the mass flux in the tree by previously formed stars dominates the evolution of the star formation. For the set of parameters used here as a reference model, the system tends to produce initial mass functions (IMFs) that have a maximum at a mass that is too high (~2 Msolar) and the characteristic times for evolution seem too long. We show that these undesired properties can be improved by adjusting the model parameters. The model requires further physics (e.g., allowing for multiple stellar systems and clump collisions) before a definitive comparison with observations can be made. Instead, the emphasis here is to illustrate some general properties of this kind of complex nonlinear model for the star formation process. Notwithstanding the simplifications involved, the model reveals an essential feature that will likely remain if additional physical processes are included, that is, the detailed behavior of the system is very sensitive to the variations on the initial and external conditions, suggesting that a ``universal'' IMF is very unlikely. When an ensemble of IMFs corresponding to a variety of initial or external conditions is examined, the slope of the IMF at high masses shows variations comparable to the range derived from observational data. These facts suggest that the considered physical processes (phase transitions regulated by the radiation field) may play a role in the global evolution of molecular complexes.

Computer simulations of the interaction of human immunodeficiency virus (HIV) aspartic protease with spherical gold nanoparticles: implications in acquired immunodeficiency syndrome (AIDS)

NASA Astrophysics Data System (ADS)

Whiteley, Chris G.; Lee, Duu-Jong

2016-09-01

The interaction of gold nanoparticles (AuNP) with human immune-deficiency virus aspartic protease (HIVPR) is modelled using a regime of molecular dynamics simulations. The simulations of the ‘docking’, first as a rigid-body complex, and eventually through flexible-fit analysis, creates 36 different complexes from four initial orientations of the nanoparticle strategically positioned around the surface of the enzyme. The structural deviations of the enzymes from the initial x-ray crystal structure during each docking simulation are assessed by comparative analysis of secondary structural elements, root mean square deviations, B-factors, interactive bonding energies, dihedral angles, radius of gyration (R g), circular dichroism (CD), volume occupied by C α , electrostatic potentials, solvation energies and hydrophobicities. Normalisation of the data narrows the selection from the initial 36 to one ‘final’ probable structure. It is concluded that, after computer simulations on each of the 36 initial complexes incorporating the 12 different biophysical techniques, the top five complexes are the same no matter which technique is explored. The significance of the present work is an expansion of an earlier study on the molecular dynamic simulation for the interaction of HIVPR with silver nanoparticles. This work is supported by experimental evidence since the initial ‘orientation’ of the AgNP with the enzyme is the same as the ‘final’ AuNP-HIVPR complex generated in the present study. The findings will provide insight into the forces of the binding of the HIVPR to AuNP. It is anticipated that the protocol developed in this study will act as a standard process for the interaction of any nanoparticle with any biomedical target.

Computer simulations of the interaction of human immunodeficiency virus (HIV) aspartic protease with spherical gold nanoparticles: implications in acquired immunodeficiency syndrome (AIDS).

PubMed

Whiteley, Chris G; Lee, Duu-Jong

2016-09-09

The interaction of gold nanoparticles (AuNP) with human immune-deficiency virus aspartic protease (HIVPR) is modelled using a regime of molecular dynamics simulations. The simulations of the 'docking', first as a rigid-body complex, and eventually through flexible-fit analysis, creates 36 different complexes from four initial orientations of the nanoparticle strategically positioned around the surface of the enzyme. The structural deviations of the enzymes from the initial x-ray crystal structure during each docking simulation are assessed by comparative analysis of secondary structural elements, root mean square deviations, B-factors, interactive bonding energies, dihedral angles, radius of gyration (R g), circular dichroism (CD), volume occupied by C α , electrostatic potentials, solvation energies and hydrophobicities. Normalisation of the data narrows the selection from the initial 36 to one 'final' probable structure. It is concluded that, after computer simulations on each of the 36 initial complexes incorporating the 12 different biophysical techniques, the top five complexes are the same no matter which technique is explored. The significance of the present work is an expansion of an earlier study on the molecular dynamic simulation for the interaction of HIVPR with silver nanoparticles. This work is supported by experimental evidence since the initial 'orientation' of the AgNP with the enzyme is the same as the 'final' AuNP-HIVPR complex generated in the present study. The findings will provide insight into the forces of the binding of the HIVPR to AuNP. It is anticipated that the protocol developed in this study will act as a standard process for the interaction of any nanoparticle with any biomedical target.

Modeling the Information Age Combat Model: An Agent-Based Simulation of Network Centric Operations

NASA Technical Reports Server (NTRS)

Deller, Sean; Rabadi, Ghaith A.; Bell, Michael I.; Bowling, Shannon R.; Tolk, Andreas

2010-01-01

The Information Age Combat Model (IACM) was introduced by Cares in 2005 to contribute to the development of an understanding of the influence of connectivity on force effectiveness that can eventually lead to quantitative prediction and guidelines for design and employment. The structure of the IACM makes it clear that the Perron-Frobenius Eigenvalue is a quantifiable metric with which to measure the organization of a networked force. The results of recent experiments presented in Deller, et aI., (2009) indicate that the value of the Perron-Frobenius Eigenvalue is a significant measurement of the performance of an Information Age combat force. This was accomplished through the innovative use of an agent-based simulation to model the IACM and represents an initial contribution towards a new generation of combat models that are net-centric instead of using the current platform-centric approach. This paper describes the intent, challenges, design, and initial results of this agent-based simulation model.

An initial-abstraction, constant-loss model for unit hydrograph modeling for applicable watersheds in Texas

USGS Publications Warehouse

Asquith, William H.; Roussel, Meghan C.

2007-01-01

Estimation of representative hydrographs from design storms, which are known as design hydrographs, provides for cost-effective, riskmitigated design of drainage structures such as bridges, culverts, roadways, and other infrastructure. During 2001?07, the U.S. Geological Survey (USGS), in cooperation with the Texas Department of Transportation, investigated runoff hydrographs, design storms, unit hydrographs,and watershed-loss models to enhance design hydrograph estimation in Texas. Design hydrographs ideally should mimic the general volume, peak, and shape of observed runoff hydrographs. Design hydrographs commonly are estimated in part by unit hydrographs. A unit hydrograph is defined as the runoff hydrograph that results from a unit pulse of excess rainfall uniformly distributed over the watershed at a constant rate for a specific duration. A time-distributed, watershed-loss model is required for modeling by unit hydrographs. This report develops a specific time-distributed, watershed-loss model known as an initial-abstraction, constant-loss model. For this watershed-loss model, a watershed is conceptualized to have the capacity to store or abstract an absolute depth of rainfall at and near the beginning of a storm. Depths of total rainfall less than this initial abstraction do not produce runoff. The watershed also is conceptualized to have the capacity to remove rainfall at a constant rate (loss) after the initial abstraction is satisfied. Additional rainfall inputs after the initial abstraction is satisfied contribute to runoff if the rainfall rate (intensity) is larger than the constant loss. The initial abstraction, constant-loss model thus is a two-parameter model. The initial-abstraction, constant-loss model is investigated through detailed computational and statistical analysis of observed rainfall and runoff data for 92 USGS streamflow-gaging stations (watersheds) in Texas with contributing drainage areas from 0.26 to 166 square miles. The analysis is limited to a previously described, watershed-specific, gamma distribution model of the unit hydrograph. In particular, the initial-abstraction, constant-loss model is tuned to the gamma distribution model of the unit hydrograph. A complex computational analysis of observed rainfall and runoff for the 92 watersheds was done to determine, by storm, optimal values of initial abstraction and constant loss. Optimal parameter values for a given storm were defined as those values that produced a modeled runoff hydrograph with volume equal to the observed runoff hydrograph and also minimized the residual sum of squares of the two hydrographs. Subsequently, the means of the optimal parameters were computed on a watershed-specific basis. These means for each watershed are considered the most representative, are tabulated, and are used in further statistical analyses. Statistical analyses of watershed-specific, initial abstraction and constant loss include documentation of the distribution of each parameter using the generalized lambda distribution. The analyses show that watershed development has substantial influence on initial abstraction and limited influence on constant loss. The means and medians of the 92 watershed-specific parameters are tabulated with respect to watershed development; although they have considerable uncertainty, these parameters can be used for parameter prediction for ungaged watersheds. The statistical analyses of watershed-specific, initial abstraction and constant loss also include development of predictive procedures for estimation of each parameter for ungaged watersheds. Both regression equations and regression trees for estimation of initial abstraction and constant loss are provided. The watershed characteristics included in the regression analyses are (1) main-channel length, (2) a binary factor representing watershed development, (3) a binary factor representing watersheds with an abundance of rocky and thin-soiled terrain, and (4) curve numb

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

NASA Technical Reports Server (NTRS)

Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.

2012-01-01

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

Food-web complexity emerging from ecological dynamics on adaptive networks.

PubMed

Garcia-Domingo, Josep L; Saldaña, Joan

2007-08-21

Food webs are complex networks describing trophic interactions in ecological communities. Since Robert May's seminal work on random structured food webs, the complexity-stability debate is a central issue in ecology: does network complexity increase or decrease food-web persistence? A multi-species predator-prey model incorporating adaptive predation shows that the action of ecological dynamics on the topology of a food web (whose initial configuration is generated either by the cascade model or by the niche model) render, when a significant fraction of adaptive predators is present, similar hyperbolic complexity-persistence relationships as those observed in empirical food webs. It is also shown that the apparent positive relation between complexity and persistence in food webs generated under the cascade model, which has been pointed out in previous papers, disappears when the final connection is used instead of the initial one to explain species persistence.

A Self-Consistent Model of the Interacting Ring Current Ions with Electromagnetic ICWs

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K. V.; Jordanova, V. K.; Krivorutsky, E. N.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

Initial results from a newly developed model of the interacting ring current ions and ion cyclotron waves are presented. The model is based on the system of two bound kinetic equations: one equation describes the ring current ion dynamics, and another equation describes wave evolution. The system gives a self-consistent description of ring current ions and ion cyclotron waves in a quasilinear approach. These two equations were solved on a global scale under non steady-state conditions during the May 2-5, 1998 storm. The structure and dynamics of the ring current proton precipitating flux regions and the wave active zones at three time cuts around initial, main, and late recovery phases of the May 4, 1998 storm phase are presented and discussed in detail. Comparisons of the model wave-ion data with the Polar/HYDRA and Polar/MFE instruments results are presented..