A Fine-Grained and Privacy-Preserving Query Scheme for Fog Computing-Enhanced Location-Based Service

PubMed Central

Yin, Fan; Tang, Xiaohu

2017-01-01

Location-based services (LBS), as one of the most popular location-awareness applications, has been further developed to achieve low-latency with the assistance of fog computing. However, privacy issues remain a research challenge in the context of fog computing. Therefore, in this paper, we present a fine-grained and privacy-preserving query scheme for fog computing-enhanced location-based services, hereafter referred to as FGPQ. In particular, mobile users can obtain the fine-grained searching result satisfying not only the given spatial range but also the searching content. Detailed privacy analysis shows that our proposed scheme indeed achieves the privacy preservation for the LBS provider and mobile users. In addition, extensive performance analyses and experiments demonstrate that the FGPQ scheme can significantly reduce computational and communication overheads and ensure the low-latency, which outperforms existing state-of-the art schemes. Hence, our proposed scheme is more suitable for real-time LBS searching. PMID:28696395

Multi-Physics Computational Grains (MPCGs): Newly-Developed Accurate and Efficient Numerical Methods for Micromechanical Modeling of Multifunctional Materials and Composites

NASA Astrophysics Data System (ADS)

Bishay, Peter L.

This study presents a new family of highly accurate and efficient computational methods for modeling the multi-physics of multifunctional materials and composites in the micro-scale named "Multi-Physics Computational Grains" (MPCGs). Each "mathematical grain" has a random polygonal/polyhedral geometrical shape that resembles the natural shapes of the material grains in the micro-scale where each grain is surrounded by an arbitrary number of neighboring grains. The physics that are incorporated in this study include: Linear Elasticity, Electrostatics, Magnetostatics, Piezoelectricity, Piezomagnetism and Ferroelectricity. However, the methods proposed here can be extended to include more physics (thermo-elasticity, pyroelectricity, electric conduction, heat conduction, etc.) in their formulation, different analysis types (dynamics, fracture, fatigue, etc.), nonlinearities, different defect shapes, and some of the 2D methods can also be extended to 3D formulation. We present "Multi-Region Trefftz Collocation Grains" (MTCGs) as a simple and efficient method for direct and inverse problems, "Trefftz-Lekhnitskii Computational Gains" (TLCGs) for modeling porous and composite smart materials, "Hybrid Displacement Computational Grains" (HDCGs) as a general method for modeling multifunctional materials and composites, and finally "Radial-Basis-Functions Computational Grains" (RBFCGs) for modeling functionally-graded materials, magneto-electro-elastic (MEE) materials and the switching phenomena in ferroelectric materials. The first three proposed methods are suitable for direct numerical simulation (DNS) of the micromechanics of smart composite/porous materials with non-symmetrical arrangement of voids/inclusions, and provide minimal effort in meshing and minimal time in computations, since each grain can represent the matrix of a composite and can include a pore or an inclusion. The last three methods provide stiffness matrix in their formulation and hence can be readily

Verification, Validation and Sensitivity Studies in Computational Biomechanics

PubMed Central

Anderson, Andrew E.; Ellis, Benjamin J.; Weiss, Jeffrey A.

2012-01-01

Computational techniques and software for the analysis of problems in mechanics have naturally moved from their origins in the traditional engineering disciplines to the study of cell, tissue and organ biomechanics. Increasingly complex models have been developed to describe and predict the mechanical behavior of such biological systems. While the availability of advanced computational tools has led to exciting research advances in the field, the utility of these models is often the subject of criticism due to inadequate model verification and validation. The objective of this review is to present the concepts of verification, validation and sensitivity studies with regard to the construction, analysis and interpretation of models in computational biomechanics. Specific examples from the field are discussed. It is hoped that this review will serve as a guide to the use of verification and validation principles in the field of computational biomechanics, thereby improving the peer acceptance of studies that use computational modeling techniques. PMID:17558646

Provenance for Runtime Workflow Steering and Validation in Computational Seismology

NASA Astrophysics Data System (ADS)

Spinuso, A.; Krischer, L.; Krause, A.; Filgueira, R.; Magnoni, F.; Muraleedharan, V.; David, M.

2014-12-01

Provenance systems may be offered by modern workflow engines to collect metadata about the data transformations at runtime. If combined with effective visualisation and monitoring interfaces, these provenance recordings can speed up the validation process of an experiment, suggesting interactive or automated interventions with immediate effects on the lifecycle of a workflow run. For instance, in the field of computational seismology, if we consider research applications performing long lasting cross correlation analysis and high resolution simulations, the immediate notification of logical errors and the rapid access to intermediate results, can produce reactions which foster a more efficient progress of the research. These applications are often executed in secured and sophisticated HPC and HTC infrastructures, highlighting the need for a comprehensive framework that facilitates the extraction of fine grained provenance and the development of provenance aware components, leveraging the scalability characteristics of the adopted workflow engines, whose enactment can be mapped to different technologies (MPI, Storm clusters, etc). This work looks at the adoption of W3C-PROV concepts and data model within a user driven processing and validation framework for seismic data, supporting also computational and data management steering. Validation needs to balance automation with user intervention, considering the scientist as part of the archiving process. Therefore, the provenance data is enriched with community-specific metadata vocabularies and control messages, making an experiment reproducible and its description consistent with the community understandings. Moreover, it can contain user defined terms and annotations. The current implementation of the system is supported by the EU-Funded VERCE (http://verce.eu). It provides, as well as the provenance generation mechanisms, a prototypal browser-based user interface and a web API built on top of a NoSQL storage

Valid approximation of spatially distributed grain size distributions - A priori information encoded to a feedforward network

NASA Astrophysics Data System (ADS)

Berthold, T.; Milbradt, P.; Berkhahn, V.

2018-04-01

This paper presents a model for the approximation of multiple, spatially distributed grain size distributions based on a feedforward neural network. Since a classical feedforward network does not guarantee to produce valid cumulative distribution functions, a priori information is incor porated into the model by applying weight and architecture constraints. The model is derived in two steps. First, a model is presented that is able to produce a valid distribution function for a single sediment sample. Although initially developed for sediment samples, the model is not limited in its application; it can also be used to approximate any other multimodal continuous distribution function. In the second part, the network is extended in order to capture the spatial variation of the sediment samples that have been obtained from 48 locations in the investigation area. Results show that the model provides an adequate approximation of grain size distributions, satisfying the requirements of a cumulative distribution function.

Identification and validation of QTL for grain yield and plant water status under contrasting water treatments in fall-sown spring wheats.

PubMed

Zhang, Junli; Gizaw, Shiferaw Abate; Bossolini, Eligio; Hegarty, Joshua; Howell, Tyson; Carter, Arron H; Akhunov, Eduard; Dubcovsky, Jorge

2018-05-16

Chromosome regions affecting grain yield, grain yield components and plant water status were identified and validated in fall-sown spring wheats grown under full and limited irrigation. Increases in wheat production are required to feed a growing human population. To understand the genetic basis of grain yield in fall-sown spring wheats, we performed a genome-wide association study (GWAS) including 262 photoperiod-insensitive spring wheat accessions grown under full and limited irrigation treatments. Analysis of molecular variance showed that 4.1% of the total variation in the panel was partitioned among accessions originally developed under fall-sowing or spring-sowing conditions, 11.7% among breeding programs within sowing times and 84.2% among accessions within breeding programs. We first identified QTL for grain yield, yield components and plant water status that were significant in at least three environments in the GWAS, and then selected those that were also significant in at least two environments in a panel of eight biparental mapping populations. We identified and validated 14 QTL for grain yield, 15 for number of spikelets per spike, one for kernel number per spike, 11 for kernel weight and 9 for water status, which were not associated with differences in plant height or heading date. We detected significant correlations among traits and colocated QTL that were consistent with those correlations. Among those, grain yield and plant water status were negatively correlated in all environments, and six QTL for these traits were colocated or tightly linked (< 1 cM). QTL identified and validated in this study provide useful information for the improvement of fall-sown spring wheats under full and limited irrigation.

Validation of Computational Models in Biomechanics

PubMed Central

Henninger, Heath B.; Reese, Shawn P.; Anderson, Andrew E.; Weiss, Jeffrey A.

2010-01-01

The topics of verification and validation (V&V) have increasingly been discussed in the field of computational biomechanics, and many recent articles have applied these concepts in an attempt to build credibility for models of complex biological systems. V&V are evolving techniques that, if used improperly, can lead to false conclusions about a system under study. In basic science these erroneous conclusions may lead to failure of a subsequent hypothesis, but they can have more profound effects if the model is designed to predict patient outcomes. While several authors have reviewed V&V as they pertain to traditional solid and fluid mechanics, it is the intent of this manuscript to present them in the context of computational biomechanics. Specifically, the task of model validation will be discussed with a focus on current techniques. It is hoped that this review will encourage investigators to engage and adopt the V&V process in an effort to increase peer acceptance of computational biomechanics models. PMID:20839648

Recrystallization and Grain Growth Kinetics in Binary Alpha Titanium-Aluminum Alloys

NASA Astrophysics Data System (ADS)

Trump, Anna Marie

Titanium alloys are used in a variety of important naval and aerospace applications and often undergo thermomechanical processing which leads to recrystallization and grain growth. Both of these processes have a significant impact on the mechanical properties of the material. Therefore, understanding the kinetics of these processes is crucial to being able to predict the final properties. Three alloys are studied with varying concentrations of aluminum which allows for the direct quantification of the effect of aluminum content on the kinetics of recrystallization and grain growth. Aluminum is the most common alpha stabilizing alloying element used in titanium alloys, however the effect of aluminum on these processes has not been previously studied. This work is also part of a larger Integrated Computational Materials Engineering (ICME) effort whose goal is to combine both computational and experimental efforts to develop computationally efficient models that predict materials microstructure and properties based on processing history. The static recrystallization kinetics are measured using an electron backscatter diffraction (EBSD) technique and a significant retardation in the kinetics is observed with increasing aluminum concentration. An analytical model is then used to capture these results and is able to successfully predict the effect of solute concentration on the time to 50% recrystallization. The model reveals that this solute effect is due to a combination of a decrease in grain boundary mobility and a decrease in driving force with increasing aluminum concentration. The effect of microstructural inhomogeneities is also experimentally quantified and the results are validated with a phase field model for recrystallization. These microstructural inhomogeneities explain the experimentally measured Avrami exponent, which is lower than the theoretical value calculated by the JMAK model. Similar to the effect seen in recrystallization, the addition of aluminum

Film grain synthesis and its application to re-graining

NASA Astrophysics Data System (ADS)

Schallauer, Peter; Mörzinger, Roland

2006-01-01

Digital film restoration and special effects compositing require more and more automatic procedures for movie regraining. Missing or inhomogeneous grain decreases perceived quality. For the purpose of grain synthesis an existing texture synthesis algorithm has been evaluated and optimized. We show that this algorithm can produce synthetic grain which is perceptually similar to a given grain template, which has high spatial and temporal variation and which can be applied to multi-spectral images. Furthermore a re-grain application framework is proposed, which synthesises based on an input grain template artificial grain and composites this together with the original image content. Due to its modular approach this framework supports manual as well as automatic re-graining applications. Two example applications are presented, one for re-graining an entire movie and one for fully automatic re-graining of image regions produced by restoration algorithms. Low computational cost of the proposed algorithms allows application in industrial grade software.

Detection and validation of QTLs for milky-white grains caused by high temperature during the ripening period in Japonica rice

PubMed Central

Miyahara, Katsunori; Wada, Takuya; Sonoda, Jun-ya; Tsukaguchi, Tadashi; Miyazaki, Masayuki; Tsubone, Masao; Yamaguchi, Osamu; Ishibashi, Masafumi; Iwasawa, Norio; Umemoto, Takayuki; Kondo, Motohiko

2017-01-01

The occurrence of chalky rice (Oryza sativa L.) grains caused by high temperature is a serious problem in rice production. Of the several kinds of chalky grains, milky-white grains are not well analyzed. The milky-white rice grain phenomenon is caused by genetic factors as well as environmental and nutritional conditions. To analyze the genetic control system for rice grain quality, we raised recombinant inbred lines from progeny produced from ‘Tsukushiroman’ (high temperature sensitive) and ‘Chikushi 52’ (high temperature tolerant) cultivars. Quantitative trait locus (QTL) analysis revealed that the QTL on chromosome 4, linked to the simple sequence repeat marker RM16424, contributed substantially to the occurrence of milky-white grains, as it was detected over two experimental years. To validate the effect of the QTL, we developed near isogenic lines that have the ‘Chikushi 52’ segment on the short arm of chromosome 4 in the ‘Tsukushiroman’ genetic background, and that had a lower milky-white grain ratio than that of ‘Tsukushiroman’ when exposed to high temperatures during the ripening period. These results suggest that the ‘Chikushi 52’ allele on chromosome 4 suppresses the occurrence of milky-white grains and improves rice grain quality under heat stress during the grain ripening period. PMID:29085242

Reliability and concurrent validity of the computer workstation checklist.

PubMed

Baker, Nancy A; Livengood, Heather; Jacobs, Karen

2013-01-01

Self-report checklists are used to assess computer workstation set up, typically by workers not trained in ergonomic assessment or checklist interpretation.Though many checklists exist, few have been evaluated for reliability and validity. This study examined reliability and validity of the Computer Workstation Checklist (CWC) to identify mismatches between workers' self-reported workstation problems. The CWC was completed at baseline and at 1 month to establish reliability. Validity was determined with CWC baseline data compared to an onsite workstation evaluation conducted by an expert in computer workstation assessment. Reliability ranged from fair to near perfect (prevalence-adjusted bias-adjusted kappa, 0.38-0.93); items with the strongest agreement were related to the input device, monitor, computer table, and document holder. The CWC had greater specificity (11 of 16 items) than sensitivity (3 of 16 items). The positive predictive value was greater than the negative predictive value for all questions. The CWC has strong reliability. Sensitivity and specificity suggested workers often indicated no problems with workstation setup when problems existed. The evidence suggests that while the CWC may not be valid when used alone, it may be a suitable adjunct to an ergonomic assessment completed by professionals.

A coarse grain model for protein-surface interactions

NASA Astrophysics Data System (ADS)

Wei, Shuai; Knotts, Thomas A.

2013-09-01

The interaction of proteins with surfaces is important in numerous applications in many fields—such as biotechnology, proteomics, sensors, and medicine—but fundamental understanding of how protein stability and structure are affected by surfaces remains incomplete. Over the last several years, molecular simulation using coarse grain models has yielded significant insights, but the formalisms used to represent the surface interactions have been rudimentary. We present a new model for protein surface interactions that incorporates the chemical specificity of both the surface and the residues comprising the protein in the context of a one-bead-per-residue, coarse grain approach that maintains computational efficiency. The model is parameterized against experimental adsorption energies for multiple model peptides on different types of surfaces. The validity of the model is established by its ability to quantitatively and qualitatively predict the free energy of adsorption and structural changes for multiple biologically-relevant proteins on different surfaces. The validation, done with proteins not used in parameterization, shows that the model produces remarkable agreement between simulation and experiment.

Applicability Analysis of Validation Evidence for Biomedical Computational Models

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

Pathmanathan, Pras; Gray, Richard A.; Romero, Vicente J.

Computational modeling has the potential to revolutionize medicine the way it transformed engineering. However, despite decades of work, there has only been limited progress to successfully translate modeling research to patient care. One major difficulty which often occurs with biomedical computational models is an inability to perform validation in a setting that closely resembles how the model will be used. For example, for a biomedical model that makes in vivo clinically relevant predictions, direct validation of predictions may be impossible for ethical, technological, or financial reasons. Unavoidable limitations inherent to the validation process lead to challenges in evaluating the credibilitymore » of biomedical model predictions. Therefore, when evaluating biomedical models, it is critical to rigorously assess applicability, that is, the relevance of the computational model, and its validation evidence to the proposed context of use (COU). However, there are no well-established methods for assessing applicability. In this paper, we present a novel framework for performing applicability analysis and demonstrate its use with a medical device computational model. The framework provides a systematic, step-by-step method for breaking down the broad question of applicability into a series of focused questions, which may be addressed using supporting evidence and subject matter expertise. The framework can be used for model justification, model assessment, and validation planning. While motivated by biomedical models, it is relevant to a broad range of disciplines and underlying physics. Finally, the proposed applicability framework could help overcome some of the barriers inherent to validation of, and aid clinical implementation of, biomedical models.« less

Applicability Analysis of Validation Evidence for Biomedical Computational Models

DOE PAGES

Pathmanathan, Pras; Gray, Richard A.; Romero, Vicente J.; ...

2017-09-07

Computational modeling has the potential to revolutionize medicine the way it transformed engineering. However, despite decades of work, there has only been limited progress to successfully translate modeling research to patient care. One major difficulty which often occurs with biomedical computational models is an inability to perform validation in a setting that closely resembles how the model will be used. For example, for a biomedical model that makes in vivo clinically relevant predictions, direct validation of predictions may be impossible for ethical, technological, or financial reasons. Unavoidable limitations inherent to the validation process lead to challenges in evaluating the credibilitymore » of biomedical model predictions. Therefore, when evaluating biomedical models, it is critical to rigorously assess applicability, that is, the relevance of the computational model, and its validation evidence to the proposed context of use (COU). However, there are no well-established methods for assessing applicability. In this paper, we present a novel framework for performing applicability analysis and demonstrate its use with a medical device computational model. The framework provides a systematic, step-by-step method for breaking down the broad question of applicability into a series of focused questions, which may be addressed using supporting evidence and subject matter expertise. The framework can be used for model justification, model assessment, and validation planning. While motivated by biomedical models, it is relevant to a broad range of disciplines and underlying physics. Finally, the proposed applicability framework could help overcome some of the barriers inherent to validation of, and aid clinical implementation of, biomedical models.« less

Experimental Characterization and Simulation of Slip Transfer at Grain Boundaries and Microstructurally-Sensitive Crack Propagation

NASA Technical Reports Server (NTRS)

Gupta, Vipul; Hochhalter, Jacob; Yamakov, Vesselin; Scott, Willard; Spear, Ashley; Smith, Stephen; Glaessgen, Edward

2013-01-01

A systematic study of crack tip interaction with grain boundaries is critical for improvement of multiscale modeling of microstructurally-sensitive fatigue crack propagation and for the computationally-assisted design of more durable materials. In this study, single, bi- and large-grain multi-crystal specimens of an aluminum-copper alloy are fabricated, characterized using electron backscattered diffraction (EBSD), and deformed under tensile loading and nano-indentation. 2D image correlation (IC) in an environmental scanning electron microscope (ESEM) is used to measure displacements near crack tips, grain boundaries and within grain interiors. The role of grain boundaries on slip transfer is examined using nano-indentation in combination with high-resolution EBSD. The use of detailed IC and EBSD-based experiments are discussed as they relate to crystal-plasticity finite element (CPFE) model calibration and validation.

Computer validation in toxicology: historical review for FDA and EPA good laboratory practice.

PubMed

Brodish, D L

1998-01-01

The application of computer validation principles to Good Laboratory Practice is a fairly recent phenomenon. As automated data collection systems have become more common in toxicology facilities, the U.S. Food and Drug Administration and the U.S. Environmental Protection Agency have begun to focus inspections in this area. This historical review documents the development of regulatory guidance on computer validation in toxicology over the past several decades. An overview of the components of a computer life cycle is presented, including the development of systems descriptions, validation plans, validation testing, system maintenance, SOPs, change control, security considerations, and system retirement. Examples are provided for implementation of computer validation principles on laboratory computer systems in a toxicology facility.

Mycotoxin and fungicide residues in wheat grains from fungicide-treated plants measured by a validated LC-MS method.

PubMed

da Luz, Suzane Rickes; Pazdiora, Paulo Cesar; Dallagnol, Leandro José; Dors, Giniani Carla; Chaves, Fábio Clasen

2017-04-01

Wheat (Triticum aestivum) is an annual crop, cultivated in the winter and spring and susceptible to several pathogens, especially fungi, which are managed with fungicides. It is also one of the most consumed cereals, and can be contaminated by mycotoxins and fungicides. The objective of this study was to validate an analytical method by LC-MS for simultaneous determination of mycotoxins and fungicide residues in wheat grains susceptible to fusarium head blight treated with fungicides, and to evaluate the relationship between fungicide application and mycotoxin production. All parameters of the validated analytical method were within AOAC and ANVISA limits. Deoxynivalenol was the prevalent mycotoxin in wheat grain and epoxiconazole was the fungicide residue found in the highest concentration. All fungicidal treatments induced an increase in AFB2 production when compared to the control (without application). AFB1 and deoxynivalenol, on the contrary, were reduced in all fungicide treatments compared to the control. Copyright © 2016 Elsevier Ltd. All rights reserved.

Simulating Hydrologic Flow and Reactive Transport with PFLOTRAN and PETSc on Emerging Fine-Grained Parallel Computer Architectures

NASA Astrophysics Data System (ADS)

Mills, R. T.; Rupp, K.; Smith, B. F.; Brown, J.; Knepley, M.; Zhang, H.; Adams, M.; Hammond, G. E.

2017-12-01

As the high-performance computing community pushes towards the exascale horizon, power and heat considerations have driven the increasing importance and prevalence of fine-grained parallelism in new computer architectures. High-performance computing centers have become increasingly reliant on GPGPU accelerators and "manycore" processors such as the Intel Xeon Phi line, and 512-bit SIMD registers have even been introduced in the latest generation of Intel's mainstream Xeon server processors. The high degree of fine-grained parallelism and more complicated memory hierarchy considerations of such "manycore" processors present several challenges to existing scientific software. Here, we consider how the massively parallel, open-source hydrologic flow and reactive transport code PFLOTRAN - and the underlying Portable, Extensible Toolkit for Scientific Computation (PETSc) library on which it is built - can best take advantage of such architectures. We will discuss some key features of these novel architectures and our code optimizations and algorithmic developments targeted at them, and present experiences drawn from working with a wide range of PFLOTRAN benchmark problems on these architectures.

Supplying materials needed for grain growth characterizations of nano-grained UO 2

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

Mo, Kun; Miao, Yinbin; Yun, Di

2015-09-30

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructuremore » based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2. The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.« less

Non-destructive, high-content analysis of wheat grain traits using X-ray micro computed tomography.

PubMed

Hughes, Nathan; Askew, Karen; Scotson, Callum P; Williams, Kevin; Sauze, Colin; Corke, Fiona; Doonan, John H; Nibau, Candida

2017-01-01

Wheat is one of the most widely grown crop in temperate climates for food and animal feed. In order to meet the demands of the predicted population increase in an ever-changing climate, wheat production needs to dramatically increase. Spike and grain traits are critical determinants of final yield and grain uniformity a commercially desired trait, but their analysis is laborious and often requires destructive harvest. One of the current challenges is to develop an accurate, non-destructive method for spike and grain trait analysis capable of handling large populations. In this study we describe the development of a robust method for the accurate extraction and measurement of spike and grain morphometric parameters from images acquired by X-ray micro-computed tomography (μCT). The image analysis pipeline developed automatically identifies plant material of interest in μCT images, performs image analysis, and extracts morphometric data. As a proof of principle, this integrated methodology was used to analyse the spikes from a population of wheat plants subjected to high temperatures under two different water regimes. Temperature has a negative effect on spike height and grain number with the middle of the spike being the most affected region. The data also confirmed that increased grain volume was correlated with the decrease in grain number under mild stress. Being able to quickly measure plant phenotypes in a non-destructive manner is crucial to advance our understanding of gene function and the effects of the environment. We report on the development of an image analysis pipeline capable of accurately and reliably extracting spike and grain traits from crops without the loss of positional information. This methodology was applied to the analysis of wheat spikes can be readily applied to other economically important crop species.

Hypersonic Experimental and Computational Capability, Improvement and Validation. Volume 2

NASA Technical Reports Server (NTRS)

Muylaert, Jean (Editor); Kumar, Ajay (Editor); Dujarric, Christian (Editor)

1998-01-01

The results of the phase 2 effort conducted under AGARD Working Group 18 on Hypersonic Experimental and Computational Capability, Improvement and Validation are presented in this report. The first volume, published in May 1996, mainly focused on the design methodology, plans and some initial results of experiments that had been conducted to serve as validation benchmarks. The current volume presents the detailed experimental and computational data base developed during this effort.

Computer based experimental studies of the Fry method of strain analysis on 2- and 3- dimensional grain populations

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

Longiaru, S.; Bhattacharyya, T.

1985-01-01

Inherent in Fry's (1979) all-object separation method of strain analysis are the subtle conditions that 1) the grains or phenocrysts being counted are of equal diameter and 2) that the true centers of such grains lie within the plane of measurement. When such conditions are met, the technique yields accurate, easily interpreted voids within all-object separation (AOS) plots for both deformed and non-deformed populations. Natural grain or phenocryst populations generally do not conform to these limitation and practical application of the technique from either a cut rock surface or thin section often yields diffuse patterns that are not easily interpreted.more » The authors examine the effect of grain size variation and grain/matrix ratio on AOS diagrams developed from computer generated spherical grain populations constructed in both two and three dimensions. They employ a random number generator and simple fitting algorithm to develop grain populations with known statistical parameters. Such control allows for the modeling of many types of natural grain size populations such as fluvial sandstones, porphyritic ash flow tuffs, augen gneisses, etc. They show that significant grain size variation in a two dimensional population contributes substantial noise in to the AOS diagram and that an additional level of noise is encountered when dealing with slices through populations modeled in three dimensions. Some of this noise can be eliminated by rigorous sampling of only subsets of the total grain population.« less

Enforcing dust mass conservation in 3D simulations of tightly coupled grains with the PHANTOM SPH code

NASA Astrophysics Data System (ADS)

Ballabio, G.; Dipierro, G.; Veronesi, B.; Lodato, G.; Hutchison, M.; Laibe, G.; Price, D. J.

2018-06-01

We describe a new implementation of the one-fluid method in the SPH code PHANTOM to simulate the dynamics of dust grains in gas protoplanetary discs. We revise and extend previously developed algorithms by computing the evolution of a new fluid quantity that produces a more accurate and numerically controlled evolution of the dust dynamics. Moreover, by limiting the stopping time of uncoupled grains that violate the assumptions of the terminal velocity approximation, we avoid fatal numerical errors in mass conservation. We test and validate our new algorithm by running 3D SPH simulations of a large range of disc models with tightly and marginally coupled grains.

Validation of a computational knee joint model using an alignment method for the knee laxity test and computed tomography.

PubMed

Kang, Kyoung-Tak; Kim, Sung-Hwan; Son, Juhyun; Lee, Young Han; Koh, Yong-Gon

2017-01-01

Computational models have been identified as efficient techniques in the clinical decision-making process. However, computational model was validated using published data in most previous studies, and the kinematic validation of such models still remains a challenge. Recently, studies using medical imaging have provided a more accurate visualization of knee joint kinematics. The purpose of the present study was to perform kinematic validation for the subject-specific computational knee joint model by comparison with subject's medical imaging under identical laxity condition. The laxity test was applied to the anterior-posterior drawer under 90° flexion and the varus-valgus under 20° flexion with a series of stress radiographs, a Telos device, and computed tomography. The loading condition in the computational subject-specific knee joint model was identical to the laxity test condition in the medical image. Our computational model showed knee laxity kinematic trends that were consistent with the computed tomography images, except for negligible differences because of the indirect application of the subject's in vivo material properties. Medical imaging based on computed tomography with the laxity test allowed us to measure not only the precise translation but also the rotation of the knee joint. This methodology will be beneficial in the validation of laxity tests for subject- or patient-specific computational models.

Fault-tolerant clock synchronization validation methodology. [in computer systems

NASA Technical Reports Server (NTRS)

Butler, Ricky W.; Palumbo, Daniel L.; Johnson, Sally C.

1987-01-01

A validation method for the synchronization subsystem of a fault-tolerant computer system is presented. The high reliability requirement of flight-crucial systems precludes the use of most traditional validation methods. The method presented utilizes formal design proof to uncover design and coding errors and experimentation to validate the assumptions of the design proof. The experimental method is described and illustrated by validating the clock synchronization system of the Software Implemented Fault Tolerance computer. The design proof of the algorithm includes a theorem that defines the maximum skew between any two nonfaulty clocks in the system in terms of specific system parameters. Most of these parameters are deterministic. One crucial parameter is the upper bound on the clock read error, which is stochastic. The probability that this upper bound is exceeded is calculated from data obtained by the measurement of system parameters. This probability is then included in a detailed reliability analysis of the system.

Developing and validating an instrument for measuring mobile computing self-efficacy.

PubMed

Wang, Yi-Shun; Wang, Hsiu-Yuan

2008-08-01

IT-related self-efficacy has been found to have a critical influence on system use. However, traditional measures of computer self-efficacy and Internet-related self-efficacy are perceived to be inapplicable in the context of mobile computing and commerce because they are targeted primarily at either desktop computer or wire-based technology contexts. Based on previous research, this study develops and validates a multidimensional instrument for measuring mobile computing self-efficacy (MCSE). This empirically validated instrument will be useful to researchers in developing and testing the theories of mobile user behavior, and to practitioners in assessing the mobile computing self-efficacy of users and promoting the use of mobile commerce systems.

Permanent-File-Validation Utility Computer Program

NASA Technical Reports Server (NTRS)

Derry, Stephen D.

1988-01-01

Errors in files detected and corrected during operation. Permanent File Validation (PFVAL) utility computer program provides CDC CYBER NOS sites with mechanism to verify integrity of permanent file base. Locates and identifies permanent file errors in Mass Storage Table (MST) and Track Reservation Table (TRT), in permanent file catalog entries (PFC's) in permit sectors, and in disk sector linkage. All detected errors written to listing file and system and job day files. Program operates by reading system tables , catalog track, permit sectors, and disk linkage bytes to vaidate expected and actual file linkages. Used extensively to identify and locate errors in permanent files and enable online correction, reducing computer-system downtime.

Empirical Validation and Application of the Computing Attitudes Survey

ERIC Educational Resources Information Center

Dorn, Brian; Elliott Tew, Allison

2015-01-01

Student attitudes play an important role in shaping learning experiences. However, few validated instruments exist for measuring student attitude development in a discipline-specific way. In this paper, we present the design, development, and validation of the computing attitudes survey (CAS). The CAS is an extension of the Colorado Learning…

On the equilibrium charge density at tilt grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.

1998-05-01

The equilibrium charge density and free energy of tilt grain boundaries as a function of their misorientation is computed using a Monte Carlo simulation that takes into account both the electrostatic and configurational energies associated with charges at the grain boundary. The computed equilibrium charge density increases with the grain-boundary angle and approaches a saturation value. The equilibrium charge density at large-angle grain boundaries compares well with experimental values for large-angle tilt boundaries in GaAs. The computed grain-boundary electrostatic energy is in agreement with the analytical solution to a one-dimensional Poisson equation at high donor densities but indicates that the analytical solution overestimates the electrostatic energy at lower donor densities.

Grain Boundary Complexions

DTIC Science & Technology

2014-05-01

for failing to comply with a collection of information if it does not display a currently valid OMB control number. 1. REPORT DATE MAY 2014 2. REPORT...TYPE 3. DATES COVERED 00-00-2014 to 00-00-2014 4. TITLE AND SUBTITLE Grain boundary complexions 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c...specific adsorption sites of rare- earth elements at IGF/grain inter- faces [142–144], and the viscosity [145] and mechanical strength [146–148] of

78 FR 18353 - Guidance for Industry: Blood Establishment Computer System Validation in the User's Facility...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-26

...; (Formerly FDA-2007D-0393)] Guidance for Industry: Blood Establishment Computer System Validation in the User... Industry: Blood Establishment Computer System Validation in the User's Facility'' dated April 2013. The... document entitled ``Guidance for Industry: Blood Establishment Computer System Validation in the User's...

Simulation of electron transport across charged grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.; Evans, P. V.

1996-09-01

The I-V (current density-electric field) characteristics of low-angle grain boundaries consisting of periodic arrays of charged dislocations are computed using a quasiclassical molecular dynamics approach. Below a critical value of the grain boundary misorientation, the computed I-V characteristics are linear whereas above they are nonlinear. The degree of nonlinearity and the voltage onset of nonlinearity are found to be dependent on the grain boundary misorientation.

Computationally efficient confidence intervals for cross-validated area under the ROC curve estimates.

PubMed

LeDell, Erin; Petersen, Maya; van der Laan, Mark

In binary classification problems, the area under the ROC curve (AUC) is commonly used to evaluate the performance of a prediction model. Often, it is combined with cross-validation in order to assess how the results will generalize to an independent data set. In order to evaluate the quality of an estimate for cross-validated AUC, we obtain an estimate of its variance. For massive data sets, the process of generating a single performance estimate can be computationally expensive. Additionally, when using a complex prediction method, the process of cross-validating a predictive model on even a relatively small data set can still require a large amount of computation time. Thus, in many practical settings, the bootstrap is a computationally intractable approach to variance estimation. As an alternative to the bootstrap, we demonstrate a computationally efficient influence curve based approach to obtaining a variance estimate for cross-validated AUC.

Computationally efficient confidence intervals for cross-validated area under the ROC curve estimates

PubMed Central

Petersen, Maya; van der Laan, Mark

2015-01-01

In binary classification problems, the area under the ROC curve (AUC) is commonly used to evaluate the performance of a prediction model. Often, it is combined with cross-validation in order to assess how the results will generalize to an independent data set. In order to evaluate the quality of an estimate for cross-validated AUC, we obtain an estimate of its variance. For massive data sets, the process of generating a single performance estimate can be computationally expensive. Additionally, when using a complex prediction method, the process of cross-validating a predictive model on even a relatively small data set can still require a large amount of computation time. Thus, in many practical settings, the bootstrap is a computationally intractable approach to variance estimation. As an alternative to the bootstrap, we demonstrate a computationally efficient influence curve based approach to obtaining a variance estimate for cross-validated AUC. PMID:26279737

Testing and Validation of Computational Methods for Mass Spectrometry.

PubMed

Gatto, Laurent; Hansen, Kasper D; Hoopmann, Michael R; Hermjakob, Henning; Kohlbacher, Oliver; Beyer, Andreas

2016-03-04

High-throughput methods based on mass spectrometry (proteomics, metabolomics, lipidomics, etc.) produce a wealth of data that cannot be analyzed without computational methods. The impact of the choice of method on the overall result of a biological study is often underappreciated, but different methods can result in very different biological findings. It is thus essential to evaluate and compare the correctness and relative performance of computational methods. The volume of the data as well as the complexity of the algorithms render unbiased comparisons challenging. This paper discusses some problems and challenges in testing and validation of computational methods. We discuss the different types of data (simulated and experimental validation data) as well as different metrics to compare methods. We also introduce a new public repository for mass spectrometric reference data sets ( http://compms.org/RefData ) that contains a collection of publicly available data sets for performance evaluation for a wide range of different methods.

Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

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

Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora

2016-02-05

Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. In this paper, we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using linear polyethylene as a model system, we probe how the coarse-graining scale affects the measured dynamics. Iterative Boltzmann inversion ismore » used to derive coarse-grained potentials with 2–6 methylene groups per coarse-grained bead from a fully atomistic melt simulation. We show that atomistic detail is critical to capturing large-scale dynamics. Finally, using these models we simulate polyethylene melts for times over 500 μs to study the viscoelastic properties of well-entangled polymer melts.« less

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (JUN 1995) (a) Definitions. (1) As used in this clause...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

Computer aided manual validation of mass spectrometry-based proteomic data.

PubMed

Curran, Timothy G; Bryson, Bryan D; Reigelhaupt, Michael; Johnson, Hannah; White, Forest M

2013-06-15

Advances in mass spectrometry-based proteomic technologies have increased the speed of analysis and the depth provided by a single analysis. Computational tools to evaluate the accuracy of peptide identifications from these high-throughput analyses have not kept pace with technological advances; currently the most common quality evaluation methods are based on statistical analysis of the likelihood of false positive identifications in large-scale data sets. While helpful, these calculations do not consider the accuracy of each identification, thus creating a precarious situation for biologists relying on the data to inform experimental design. Manual validation is the gold standard approach to confirm accuracy of database identifications, but is extremely time-intensive. To palliate the increasing time required to manually validate large proteomic datasets, we provide computer aided manual validation software (CAMV) to expedite the process. Relevant spectra are collected, catalogued, and pre-labeled, allowing users to efficiently judge the quality of each identification and summarize applicable quantitative information. CAMV significantly reduces the burden associated with manual validation and will hopefully encourage broader adoption of manual validation in mass spectrometry-based proteomics. Copyright © 2013 Elsevier Inc. All rights reserved.

Coarse-grained Simulations of Conformational Changes in Multidrug Resistance Transporters

NASA Astrophysics Data System (ADS)

Jewel, S. M. Yead; Dutta, Prashanta; Liu, Jin

2016-11-01

The overexpression of multidrug resistance (MDR) systems on the gram negative bacteria causes serious problems for treatment of bacterial infectious diseases. The system effectively pumps the antibiotic drugs out of the bacterial cells. During the pumping process one of the MDR components, AcrB undergoes a series of large-scale conformational changes which are responsible for drug recognition, binding and expelling. All-atom simulations are unable to capture those conformational changes because of computational cost. Here, we implement a hybrid coarse-grained force field that couples the united-atom protein models with the coarse-grained MARTINI water/lipid, to investigate the proton-dependent conformational changes of AcrB. The simulation results in early stage ( 100 ns) of proton-dependent conformational changes agree with all-atom simulations, validating the coarse-grained model. The coarse-grained force field allows us to explore the process in microsecond simulations. Starting from the crystal structures of Access(A)/Binding(B)/Extrusion(E) monomers in AcrB, we find that deprotonation of Asp407 and Asp408 in monomer E causes a series of large-scale conformational changes from ABE to AAA in absence of drug molecules, which is consistent with experimental findings. This work is supported by NIH Grant: 1R01GM122081-01.

Whole grain for whom and why?

PubMed Central

Frølich, Wenche; Åman, Per

2010-01-01

A definition of whole grain is a critical first step in investigating health claims for whole grain and its products. Today, there is no internationally accepted definition of whole grain. Some existing definitions are broad and commodity-based, including grains with similar end uses, while others are more restricted. Scientific knowledge must be the basis for inclusion of certain grains. It is better to start with a restricted list of grains (a precautionary principle) and extend this as more knowledge becomes available. An exact definition of the raw materials (milled, cracked, crushed, rolled, or flaked) and knowledge of the components providing health effects would appear to be crucial issues for the European authorities when approving health claims. It is important that health claims are evidence-based, sustainable, and officially validated. PMID:20300475

Experimental studies of Micro- and Nano-grained UO 2: Grain Growth Behavior, Sufrace Morphology, and Fracture Toughness

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

Miao, Yinbin; Mo, Kun; Jamison, Laura M.

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructure-basedmore » materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize the experimental efforts in FY16 including the following important experiments: (1) in-situ grain growth measurement of nano-grained UO 2; (2) investigation of surface morphology in micrograined UO 2; (3) Nano-indentation experiments on nano- and micro-grained UO 2. The highlight of this year is: we have successfully demonstrated our capability to in-situ measure grain size development while maintaining the stoichiometry of nano-grained UO 2 materials; the experiment is, for the first time, using synchrotron X-ray diffraction to in-situ measure grain growth behavior of UO 2.« less

Screening for cognitive impairment in older individuals. Validation study of a computer-based test.

PubMed

Green, R C; Green, J; Harrison, J M; Kutner, M H

1994-08-01

This study examined the validity of a computer-based cognitive test that was recently designed to screen the elderly for cognitive impairment. Criterion-related validity was examined by comparing test scores of impaired patients and normal control subjects. Construct-related validity was computed through correlations between computer-based subtests and related conventional neuropsychological subtests. University center for memory disorders. Fifty-two patients with mild cognitive impairment by strict clinical criteria and 50 unimpaired, age- and education-matched control subjects. Control subjects were rigorously screened by neurological, neuropsychological, imaging, and electrophysiological criteria to identify and exclude individuals with occult abnormalities. Using a cut-off total score of 126, this computer-based instrument had a sensitivity of 0.83 and a specificity of 0.96. Using a prevalence estimate of 10%, predictive values, positive and negative, were 0.70 and 0.96, respectively. Computer-based subtests correlated significantly with conventional neuropsychological tests measuring similar cognitive domains. Thirteen (17.8%) of 73 volunteers with normal medical histories were excluded from the control group, with unsuspected abnormalities on standard neuropsychological tests, electroencephalograms, or magnetic resonance imaging scans. Computer-based testing is a valid screening methodology for the detection of mild cognitive impairment in the elderly, although this particular test has important limitations. Broader applications of computer-based testing will require extensive population-based validation. Future studies should recognize that normal control subjects without a history of disease who are typically used in validation studies may have a high incidence of unsuspected abnormalities on neurodiagnostic studies.

Grain optical properties

NASA Technical Reports Server (NTRS)

Hanner, Martha

1988-01-01

The optical properties of small grains provide the link between the infrared observations presented in Chapter 1 and the dust composition described in Chapter 3. In this session, the optical properties were discussed from the viewpoint of modeling the emission from the dust coma and the scattering in order to draw inference about the dust size distribution and composition. The optical properties are applied to the analysis of the infrared data in several ways, and these different uses should be kept in mind when judging the validity of the methods for applying optical constants to real grains.

A Hybrid Scheme for Fine-Grained Search and Access Authorization in Fog Computing Environment

PubMed Central

Xiao, Min; Zhou, Jing; Liu, Xuejiao; Jiang, Mingda

2017-01-01

In the fog computing environment, the encrypted sensitive data may be transferred to multiple fog nodes on the edge of a network for low latency; thus, fog nodes need to implement a search over encrypted data as a cloud server. Since the fog nodes tend to provide service for IoT applications often running on resource-constrained end devices, it is necessary to design lightweight solutions. At present, there is little research on this issue. In this paper, we propose a fine-grained owner-forced data search and access authorization scheme spanning user-fog-cloud for resource constrained end users. Compared to existing schemes only supporting either index encryption with search ability or data encryption with fine-grained access control ability, the proposed hybrid scheme supports both abilities simultaneously, and index ciphertext and data ciphertext are constructed based on a single ciphertext-policy attribute based encryption (CP-ABE) primitive and share the same key pair, thus the data access efficiency is significantly improved and the cost of key management is greatly reduced. Moreover, in the proposed scheme, the resource constrained end devices are allowed to rapidly assemble ciphertexts online and securely outsource most of decryption task to fog nodes, and mediated encryption mechanism is also adopted to achieve instantaneous user revocation instead of re-encrypting ciphertexts with many copies in many fog nodes. The security and the performance analysis show that our scheme is suitable for a fog computing environment. PMID:28629131

A Hybrid Scheme for Fine-Grained Search and Access Authorization in Fog Computing Environment.

PubMed

Xiao, Min; Zhou, Jing; Liu, Xuejiao; Jiang, Mingda

2017-06-17

In the fog computing environment, the encrypted sensitive data may be transferred to multiple fog nodes on the edge of a network for low latency; thus, fog nodes need to implement a search over encrypted data as a cloud server. Since the fog nodes tend to provide service for IoT applications often running on resource-constrained end devices, it is necessary to design lightweight solutions. At present, there is little research on this issue. In this paper, we propose a fine-grained owner-forced data search and access authorization scheme spanning user-fog-cloud for resource constrained end users. Compared to existing schemes only supporting either index encryption with search ability or data encryption with fine-grained access control ability, the proposed hybrid scheme supports both abilities simultaneously, and index ciphertext and data ciphertext are constructed based on a single ciphertext-policy attribute based encryption (CP-ABE) primitive and share the same key pair, thus the data access efficiency is significantly improved and the cost of key management is greatly reduced. Moreover, in the proposed scheme, the resource constrained end devices are allowed to rapidly assemble ciphertexts online and securely outsource most of decryption task to fog nodes, and mediated encryption mechanism is also adopted to achieve instantaneous user revocation instead of re-encrypting ciphertexts with many copies in many fog nodes. The security and the performance analysis show that our scheme is suitable for a fog computing environment.

Simulating the evolution of glyphosate resistance in grains farming in northern Australia.

PubMed

Thornby, David F; Walker, Steve R

2009-09-01

The evolution of resistance to herbicides is a substantial problem in contemporary agriculture. Solutions to this problem generally consist of the use of practices to control the resistant population once it evolves, and/or to institute preventative measures before populations become resistant. Herbicide resistance evolves in populations over years or decades, so predicting the effectiveness of preventative strategies in particular relies on computational modelling approaches. While models of herbicide resistance already exist, none deals with the complex regional variability in the northern Australian sub-tropical grains farming region. For this reason, a new computer model was developed. The model consists of an age- and stage-structured population model of weeds, with an existing crop model used to simulate plant growth and competition, and extensions to the crop model added to simulate seed bank ecology and population genetics factors. Using awnless barnyard grass (Echinochloa colona) as a test case, the model was used to investigate the likely rate of evolution under conditions expected to produce high selection pressure. Simulating continuous summer fallows with glyphosate used as the only means of weed control resulted in predicted resistant weed populations after approx. 15 years. Validation of the model against the paddock history for the first real-world glyphosate-resistant awnless barnyard grass population shows that the model predicted resistance evolution to within a few years of the real situation. This validation work shows that empirical validation of herbicide resistance models is problematic. However, the model simulates the complexities of sub-tropical grains farming in Australia well, and can be used to investigate, generate and improve glyphosate resistance prevention strategies.

Simulating the evolution of glyphosate resistance in grains farming in northern Australia

PubMed Central

Thornby, David F.; Walker, Steve R.

2009-01-01

Background and Aims The evolution of resistance to herbicides is a substantial problem in contemporary agriculture. Solutions to this problem generally consist of the use of practices to control the resistant population once it evolves, and/or to institute preventative measures before populations become resistant. Herbicide resistance evolves in populations over years or decades, so predicting the effectiveness of preventative strategies in particular relies on computational modelling approaches. While models of herbicide resistance already exist, none deals with the complex regional variability in the northern Australian sub-tropical grains farming region. For this reason, a new computer model was developed. Methods The model consists of an age- and stage-structured population model of weeds, with an existing crop model used to simulate plant growth and competition, and extensions to the crop model added to simulate seed bank ecology and population genetics factors. Using awnless barnyard grass (Echinochloa colona) as a test case, the model was used to investigate the likely rate of evolution under conditions expected to produce high selection pressure. Key Results Simulating continuous summer fallows with glyphosate used as the only means of weed control resulted in predicted resistant weed populations after approx. 15 years. Validation of the model against the paddock history for the first real-world glyphosate-resistant awnless barnyard grass population shows that the model predicted resistance evolution to within a few years of the real situation. Conclusions This validation work shows that empirical validation of herbicide resistance models is problematic. However, the model simulates the complexities of sub-tropical grains farming in Australia well, and can be used to investigate, generate and improve glyphosate resistance prevention strategies. PMID:19567415

Computing wheat nitrogen requirements from grain yield and protein maps

USDA-ARS?s Scientific Manuscript database

Optical protein sensors and mass-flow yield monitors provide the opportunity to continuously measure grain quality and quantity during harvesting. This chapter illustrates how yield monitor and grain protein measurements may provide useful postharvest information for evaluating water or nitrogen (N)...

Computing wheat nitrogen requirements from grain yield and protein maps

USDA-ARS?s Scientific Manuscript database

Optical protein sensors and mass-flow yield monitors provide the opportunity to continuously measure grain quality and quantity during harvesting. This chapter illustrates how yield monitor and grain protein measurements may provide useful post-harvest information for evaluating water or nitrogen (...

Inter-laboratory validation of an inexpensive streamlined method to measure inorganic arsenic in rice grain.

PubMed

Chaney, Rufus L; Green, Carrie E; Lehotay, Steven J

2018-05-04

With the establishment by CODEX of a 200 ng/g limit of inorganic arsenic (iAs) in polished rice grain, more analyses of iAs will be necessary to ensure compliance in regulatory and trade applications, to assess quality control in commercial rice production, and to conduct research involving iAs in rice crops. Although analytical methods using high-performance liquid chromatography-inductively coupled plasma-mass spectrometry (HPLC-ICP-MS) have been demonstrated for full speciation of As, this expensive and time-consuming approach is excessive when regulations are based only on iAs. We report a streamlined sample preparation and analysis of iAs in powdered rice based on heated extraction with 0.28 M HNO 3 followed by hydride generation (HG) under control of acidity and other simple conditions. Analysis of iAs is then conducted using flow-injection HG and inexpensive ICP-atomic emission spectroscopy (AES) or other detection means. A key innovation compared with previous methods was to increase the acidity of the reagent solution with 4 M HCl (prior to reduction of As 5+ to As 3+ ), which minimized interferences from dimethylarsinic acid. An inter-laboratory method validation was conducted among 12 laboratories worldwide in the analysis of six shared blind duplicates and a NIST Standard Reference Material involving different types of rice and iAs levels. Also, four laboratories used the standard HPLC-ICP-MS method to analyze the samples. The results between the methods were not significantly different, and the Horwitz ratio averaged 0.52 for the new method, which meets official method validation criteria. Thus, the simpler, more versatile, and less expensive method may be used by laboratories for several purposes to accurately determine iAs in rice grain. Graphical abstract Comparison of iAs results from new and FDA methods.

Dust grain characterization — Direct measurement of light scattering

NASA Astrophysics Data System (ADS)

BartoÅ, P.; Pavlů, J.

2018-01-01

Dust grains play a key role in dusty plasma since they interact with the plasma we can use them to study plasma itself. The grains are illuminated by visible light (e.g., a laser sheet) and the situation is captured with camera. Despite of simplicity, light scattering on similar-to-wavelength sized grains is complex phenomenon. Interaction of the electromagnetic wave with material has to be computed with respect to Maxwell equations — analytic solution is nowadays available only for several selected shapes like sphere, coated sphere, or infinite cylinder. Moreover, material constants needed for computations are usually unknown. For computation result verification and material constant determination, we designed and developed a device directly measur­ing light scattering profiles. Single dust grains are trapped in the ultrasonic field (so called "acoustic levitation") and illuminated by the laser beam. Scattered light is then measured by a photodiode mounted on rotating platform. Synchronous detection is employed for a noise reduction. This setup brings several benefits against conventional methods: (1) it works in the free air, (2) the measured grain is captured for a long time, and (3) the grain could be of arbitrary shape.

A Cross-Cultural Validation Study of the Computer Attitude Scale.

ERIC Educational Resources Information Center

Kim, JinGyu; And Others

The reliability and factorial validity of the Computer Attitudes Scale (CAS) was assessed with college students in South Korea. The CAS was developed for use with high school students, but has been used in higher education in the United States. It is a Likert-type scale of 30 positive and negative statements about the use of computers, and is one…

A ferrofluid based energy harvester: Computational modeling, analysis, and experimental validation

NASA Astrophysics Data System (ADS)

Liu, Qi; Alazemi, Saad F.; Daqaq, Mohammed F.; Li, Gang

2018-03-01

A computational model is described and implemented in this work to analyze the performance of a ferrofluid based electromagnetic energy harvester. The energy harvester converts ambient vibratory energy into an electromotive force through a sloshing motion of a ferrofluid. The computational model solves the coupled Maxwell's equations and Navier-Stokes equations for the dynamic behavior of the magnetic field and fluid motion. The model is validated against experimental results for eight different configurations of the system. The validated model is then employed to study the underlying mechanisms that determine the electromotive force of the energy harvester. Furthermore, computational analysis is performed to test the effect of several modeling aspects, such as three-dimensional effect, surface tension, and type of the ferrofluid-magnetic field coupling on the accuracy of the model prediction.

Investigation of Item-Pair Presentation and Construct Validity of the Navy Computer Adaptive Personality Scales (NCAPS)

DTIC Science & Technology

2006-10-01

Investigation of Item-Pair Presentation and Construct Validity of the Navy Computer Adaptive Personality Scales ( NCAPS ) Christina M. Underhill, Ph.D...Construct Validity of the Navy Computer Adaptive Personality Scales ( NCAPS ) Christina M. Underhill, Ph.D. Reviewed and Approved by Jacqueline A. Mottern...and Construct Validity of the Navy Computer Adaptive Personality Scales ( NCAPS ) 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 0602236N and 0603236N 6

Validation of Magnetic Resonance Thermometry by Computational Fluid Dynamics

NASA Astrophysics Data System (ADS)

Rydquist, Grant; Owkes, Mark; Verhulst, Claire M.; Benson, Michael J.; Vanpoppel, Bret P.; Burton, Sascha; Eaton, John K.; Elkins, Christopher P.

2016-11-01

Magnetic Resonance Thermometry (MRT) is a new experimental technique that can create fully three-dimensional temperature fields in a noninvasive manner. However, validation is still required to determine the accuracy of measured results. One method of examination is to compare data gathered experimentally to data computed with computational fluid dynamics (CFD). In this study, large-eddy simulations have been performed with the NGA computational platform to generate data for a comparison with previously run MRT experiments. The experimental setup consisted of a heated jet inclined at 30° injected into a larger channel. In the simulations, viscosity and density were scaled according to the local temperature to account for differences in buoyant and viscous forces. A mesh-independent study was performed with 5 mil-, 15 mil- and 45 mil-cell meshes. The program Star-CCM + was used to simulate the complete experimental geometry. This was compared to data generated from NGA. Overall, both programs show good agreement with the experimental data gathered with MRT. With this data, the validity of MRT as a diagnostic tool has been shown and the tool can be used to further our understanding of a range of flows with non-trivial temperature distributions.

Computing the non-Markovian coarse-grained interactions derived from the Mori-Zwanzig formalism in molecular systems: Application to polymer melts

NASA Astrophysics Data System (ADS)

Li, Zhen; Lee, Hee Sun; Darve, Eric; Karniadakis, George Em

2017-01-01

Memory effects are often introduced during coarse-graining of a complex dynamical system. In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system arises in the context of Mori-Zwanzig formalism. Upon a pairwise decomposition, GLE can be reformulated into its pairwise version, i.e., non-Markovian dissipative particle dynamics (DPD). GLE models the dynamics of a single coarse particle, while DPD considers the dynamics of many interacting CG particles, with both CG systems governed by non-Markovian interactions. We compare two different methods for the practical implementation of the non-Markovian interactions in GLE and DPD systems. More specifically, a direct evaluation of the non-Markovian (NM) terms is performed in LE-NM and DPD-NM models, which requires the storage of historical information that significantly increases computational complexity. Alternatively, we use a few auxiliary variables in LE-AUX and DPD-AUX models to replace the non-Markovian dynamics with a Markovian dynamics in a higher dimensional space, leading to a much reduced memory footprint and computational cost. In our numerical benchmarks, the GLE and non-Markovian DPD models are constructed from molecular dynamics (MD) simulations of star-polymer melts. Results show that a Markovian dynamics with auxiliary variables successfully generates equivalent non-Markovian dynamics consistent with the reference MD system, while maintaining a tractable computational cost. Also, transient subdiffusion of the star-polymers observed in the MD system can be reproduced by the coarse-grained models. The non-interacting particle models, LE-NM/AUX, are computationally much cheaper than the interacting particle models, DPD-NM/AUX. However, the pairwise models with momentum conservation are more appropriate for correctly reproducing the long-time hydrodynamics characterised by an algebraic decay in the velocity autocorrelation function.

Computational and Experimental Studies of Microstructure-Scale Porosity in Metallic Fuels for Improved Gas Swelling Behavior

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

Mllett, Paul; McDeavitt, Sean; Deo, Chaitanya

This proposal will investigate the stability of bimodal pore size distributions in metallic uranium and uranium-zirconium alloys during sintering and re-sintering annealing treatments. The project will utilize both computational and experimental approaches. The computational approach includes both Molecular Dynamics simulations to determine the self-diffusion coefficients in pure U and U-Zr alloys in single crystals, grain boundaries, and free surfaces, as well as calculations of grain boundary and free surface interfacial energies. Phase-field simulations using MOOSE will be conducted to study pore and grain structure evolution in microstructures with bimodal pore size distributions. Experiments will also be performed to validate themore » simulations, and measure the time-dependent densification of bimodal porous compacts.« less

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

DOE PAGES

Lu, Liqiang; Morris, Aaron; Li, Tingwen; ...

2017-04-18

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

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

Lu, Liqiang; Morris, Aaron; Li, Tingwen

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Mechanical Behavior of Nanostructured and Ultrafine Grained Materials under Shock Wave Loadings. Experimental Data and Results of Computer Simulation.

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir

2011-06-01

Features of mechanical behavior of nanostructured (NS) and ultrafine grained (UFG) metal and ceramic materials under quasistatic and shock wave loadings are discussed in this report. Multilevel models developed within the approach of computational mechanics of materials were used for simulation mechanical behavior of UFG and NS metals and ceramics. Comparisons of simulation results with experimental data are presented. Models of mechanical behavior of nanostructured metal alloys takes into account a several structural factors influencing on the mechanical behavior of materials (type of a crystal lattice, density of dislocations, a size of dislocation substructures, concentration and size of phase precipitation, and distribution of grains sizes). Results show the strain rate sensitivity of the yield stress of UFG and polycrystalline alloys is various in a range from 103 up to 106 1/s. But the difference of the Hugoniot elastic limits of a UFG and coarse-grained alloys may be not considerable. The spall strength, the yield stress of UFG and NS alloys are depend not only on grains size, but a number of factors such as a distribution of grains sizes, a concentration and sizes of voids and cracks, a concentration and sizes of phase precipitation. Some titanium alloys with grain sizes from 300 to 500 nm have the quasi-static yield strength and the tensile strength twice higher than that of coarse grained counterparts. But the spall strength of the UFG titanium alloys is only 10 percents above than that of coarse grained alloys. At the same time it was found the spall strength of the bulk UFG aluminium and magnesium alloys with precipitation strengthening is essentially higher in comparison of coarse-grained counterparts. The considerable decreasing of the strain before failure of UFG alloys was predicted at high strain rates. The Hugoniot elastic limits of oxide nanoceramics depend not only on the porosity, but also on sizes and volume distribution of voids.

A Validation Study of Student Differentiation between Computing Disciplines

ERIC Educational Resources Information Center

Battig, Michael; Shariq, Muhammad

2011-01-01

Using a previously published study of how students differentiate between computing disciplines, this study attempts to validate the original research and add additional hypotheses regarding the type of institution that the student resides. Using the identical survey instrument from the original study, students in smaller colleges and in different…

Validation of NASA Thermal Ice Protection Computer Codes. Part 1; Program Overview

NASA Technical Reports Server (NTRS)

Miller, Dean; Bond, Thomas; Sheldon, David; Wright, William; Langhals, Tammy; Al-Khalil, Kamel; Broughton, Howard

1996-01-01

The Icing Technology Branch at NASA Lewis has been involved in an effort to validate two thermal ice protection codes developed at the NASA Lewis Research Center. LEWICE/Thermal (electrothermal deicing & anti-icing), and ANTICE (hot-gas & electrothermal anti-icing). The Thermal Code Validation effort was designated as a priority during a 1994 'peer review' of the NASA Lewis Icing program, and was implemented as a cooperative effort with industry. During April 1996, the first of a series of experimental validation tests was conducted in the NASA Lewis Icing Research Tunnel(IRT). The purpose of the April 96 test was to validate the electrothermal predictive capabilities of both LEWICE/Thermal, and ANTICE. A heavily instrumented test article was designed and fabricated for this test, with the capability of simulating electrothermal de-icing and anti-icing modes of operation. Thermal measurements were then obtained over a range of test conditions, for comparison with analytical predictions. This paper will present an overview of the test, including a detailed description of: (1) the validation process; (2) test article design; (3) test matrix development; and (4) test procedures. Selected experimental results will be presented for de-icing and anti-icing modes of operation. Finally, the status of the validation effort at this point will be summarized. Detailed comparisons between analytical predictions and experimental results are contained in the following two papers: 'Validation of NASA Thermal Ice Protection Computer Codes: Part 2- The Validation of LEWICE/Thermal' and 'Validation of NASA Thermal Ice Protection Computer Codes: Part 3-The Validation of ANTICE'

HIGH-FIDELITY SIMULATION-DRIVEN MODEL DEVELOPMENT FOR COARSE-GRAINED COMPUTATIONAL FLUID DYNAMICS

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

Hanna, Botros N.; Dinh, Nam T.; Bolotnov, Igor A.

Nuclear reactor safety analysis requires identifying various credible accident scenarios and determining their consequences. For a full-scale nuclear power plant system behavior, it is impossible to obtain sufficient experimental data for a broad range of risk-significant accident scenarios. In single-phase flow convective problems, Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES) can provide us with high fidelity results when physical data are unavailable. However, these methods are computationally expensive and cannot be afforded for simulation of long transient scenarios in nuclear accidents despite extraordinary advances in high performance scientific computing over the past decades. The major issue is themore » inability to make the transient computation parallel, thus making number of time steps required in high-fidelity methods unaffordable for long transients. In this work, we propose to apply a high fidelity simulation-driven approach to model sub-grid scale (SGS) effect in Coarse Grained Computational Fluid Dynamics CG-CFD. This approach aims to develop a statistical surrogate model instead of the deterministic SGS model. We chose to start with a turbulent natural convection case with volumetric heating in a horizontal fluid layer with a rigid, insulated lower boundary and isothermal (cold) upper boundary. This scenario of unstable stratification is relevant to turbulent natural convection in a molten corium pool during a severe nuclear reactor accident, as well as in containment mixing and passive cooling. The presented approach demonstrates how to create a correction for the CG-CFD solution by modifying the energy balance equation. A global correction for the temperature equation proves to achieve a significant improvement to the prediction of steady state temperature distribution through the fluid layer.« less

Grain-scale modeling and splash parametrization for aeolian sand transport.

PubMed

Lämmel, Marc; Dzikowski, Kamil; Kroy, Klaus; Oger, Luc; Valance, Alexandre

2017-02-01

The collision of a spherical grain with a granular bed is commonly parametrized by the splash function, which provides the velocity of the rebounding grain and the velocity distribution and number of ejected grains. Starting from elementary geometric considerations and physical principles, like momentum conservation and energy dissipation in inelastic pair collisions, we derive a rebound parametrization for the collision of a spherical grain with a granular bed. Combined with a recently proposed energy-splitting model [Ho et al., Phys. Rev. E 85, 052301 (2012)PLEEE81539-375510.1103/PhysRevE.85.052301] that predicts how the impact energy is distributed among the bed grains, this yields a coarse-grained but complete characterization of the splash as a function of the impact velocity and the impactor-bed grain-size ratio. The predicted mean values of the rebound angle, total and vertical restitution, ejection speed, and number of ejected grains are in excellent agreement with experimental literature data and with our own discrete-element computer simulations. We extract a set of analytical asymptotic relations for shallow impact geometries, which can readily be used in coarse-grained analytical modeling or computer simulations of geophysical particle-laden flows.

Synchrotron characterization of nanograined UO 2 grain growth

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

Mo, Kun; Miao, Yinbin; Yun, Di

2015-09-30

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructuremore » based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2. The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.« less

Exploring Validity of Computer-Based Test Scores with Examinees' Response Behaviors and Response Times

ERIC Educational Resources Information Center

Sahin, Füsun

2017-01-01

Examining the testing processes, as well as the scores, is needed for a complete understanding of validity and fairness of computer-based assessments. Examinees' rapid-guessing and insufficient familiarity with computers have been found to be major issues that weaken the validity arguments of scores. This study has three goals: (a) improving…

Computer Literacy and the Construct Validity of a High-Stakes Computer-Based Writing Assessment

ERIC Educational Resources Information Center

Jin, Yan; Yan, Ming

2017-01-01

One major threat to validity in high-stakes testing is construct-irrelevant variance. In this study we explored whether the transition from a paper-and-pencil to a computer-based test mode in a high-stakes test in China, the College English Test, has brought about variance irrelevant to the construct being assessed in this test. Analyses of the…

Multiscale Modeling of Damage Processes in Aluminum Alloys: Grain-Scale Mechanisms

NASA Technical Reports Server (NTRS)

Hochhalter, J. D.; Veilleux, M. G.; Bozek, J. E.; Glaessgen, E. H.; Ingraffea, A. R.

2008-01-01

This paper has two goals related to the development of a physically-grounded methodology for modeling the initial stages of fatigue crack growth in an aluminum alloy. The aluminum alloy, AA 7075-T651, is susceptible to fatigue cracking that nucleates from cracked second phase iron-bearing particles. Thus, the first goal of the paper is to validate an existing framework for the prediction of the conditions under which the particles crack. The observed statistics of particle cracking (defined as incubation for this alloy) must be accurately predicted to simulate the stochastic nature of microstructurally small fatigue crack (MSFC) formation. Also, only by simulating incubation of damage in a statistically accurate manner can subsequent stages of crack growth be accurately predicted. To maintain fidelity and computational efficiency, a filtering procedure was developed to eliminate particles that were unlikely to crack. The particle filter considers the distributions of particle sizes and shapes, grain texture, and the configuration of the surrounding grains. This filter helps substantially reduce the number of particles that need to be included in the microstructural models and forms the basis of the future work on the subsequent stages of MSFC, crack nucleation and microstructurally small crack propagation. A physics-based approach to simulating fracture should ultimately begin at nanometer length scale, in which atomistic simulation is used to predict the fundamental damage mechanisms of MSFC. These mechanisms include dislocation formation and interaction, interstitial void formation, and atomic diffusion. However, atomistic simulations quickly become computationally intractable as the system size increases, especially when directly linking to the already large microstructural models. Therefore, the second goal of this paper is to propose a method that will incorporate atomistic simulation and small-scale experimental characterization into the existing multiscale

Resolving Properties of Polymers and Nanoparticle Assembly through Coarse-Grained Computational Studies.

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

Grest, Gary S.

2017-09-01

Coupled length and time scales determine the dynamic behavior of polymers and polymer nanocomposites and underlie their unique properties. To resolve the properties over large time and length scales it is imperative to develop coarse grained models which retain the atomistic specificity. Here we probe the degree of coarse graining required to simultaneously retain significant atomistic details a nd access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using polyethylene as a model system, we probe how the coarse - graining scale affects themore » measured dynamics with different number methylene group s per coarse - grained beads. Using these models we simulate polyethylene melts for times over 500 ms to study the viscoelastic properties of well - entangled polymer melts and large nanoparticle assembly as the nanoparticles are driven close enough to form nanostructures.« less

Computational methods for coupling microstructural and micromechanical materials response simulations

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

HOLM,ELIZABETH A.; BATTAILE,CORBETT C.; BUCHHEIT,THOMAS E.

2000-04-01

Computational materials simulations have traditionally focused on individual phenomena: grain growth, crack propagation, plastic flow, etc. However, real materials behavior results from a complex interplay between phenomena. In this project, the authors explored methods for coupling mesoscale simulations of microstructural evolution and micromechanical response. In one case, massively parallel (MP) simulations for grain evolution and microcracking in alumina stronglink materials were dynamically coupled. In the other, codes for domain coarsening and plastic deformation in CuSi braze alloys were iteratively linked. this program provided the first comparison of two promising ways to integrate mesoscale computer codes. Coupled microstructural/micromechanical codes were appliedmore » to experimentally observed microstructures for the first time. In addition to the coupled codes, this project developed a suite of new computational capabilities (PARGRAIN, GLAD, OOF, MPM, polycrystal plasticity, front tracking). The problem of plasticity length scale in continuum calculations was recognized and a solution strategy was developed. The simulations were experimentally validated on stockpile materials.« less

Applications of discrete element method in modeling of grain postharvest operations

USDA-ARS?s Scientific Manuscript database

Grain kernels are finite and discrete materials. Although flowing grain can behave like a continuum fluid at times, the discontinuous behavior exhibited by grain kernels cannot be simulated solely with conventional continuum-based computer modeling such as finite-element or finite-difference methods...

Creation of a computer self-efficacy measure: analysis of internal consistency, psychometric properties, and validity.

PubMed

Howard, Matt C

2014-10-01

Computer self-efficacy is an often studied construct that has been shown to be related to an array of important individual outcomes. Unfortunately, existing measures of computer self-efficacy suffer from several deficiencies, including criterion contamination, outdated wording, and/or inadequate psychometric properties. For this reason, the current article presents the creation of a new computer self-efficacy measure. In Study 1, an over-representative item list is created and subsequently reduced through exploratory factor analysis to create an initial measure, and the discriminant validity of this initial measure is tested. In Study 2, the unidimensional factor structure of the initial measure is supported through confirmatory factor analysis and further reduced into a final, 12-item measure. In Study 3, the convergent and criterion validity of the 12-item measure is tested. Overall, this three study process demonstrates that the new computer self-efficacy measure has superb psychometric properties and internal reliability, and demonstrates excellent evidence for several aspects of validity. It is hoped that the 12-item computer self-efficacy measure will be utilized in future research on computer self-efficacy, which is discussed in the current article.

Development and Initial Validation of an Instrument to Measure Physicians' Use of, Knowledge about, and Attitudes Toward Computers

PubMed Central

Cork, Randy D.; Detmer, William M.; Friedman, Charles P.

1998-01-01

This paper describes details of four scales of a questionnaire—“Computers in Medical Care”—measuring attributes of computer use, self-reported computer knowledge, computer feature demand, and computer optimism of academic physicians. The reliability (i.e., precision, or degree to which the scale's result is reproducible) and validity (i.e., accuracy, or degree to which the scale actually measures what it is supposed to measure) of each scale were examined by analysis of the responses of 771 full-time academic physicians across four departments at five academic medical centers in the United States. The objectives of this paper were to define the psychometric properties of the scales as the basis for a future demonstration study and, pending the results of further validity studies, to provide the questionnaire and scales to the medical informatics community as a tool for measuring the attitudes of health care providers. Methodology: The dimensionality of each scale and degree of association of each item with the attribute of interest were determined by principal components factor analysis with othogonal varimax rotation. Weakly associated items (factor loading <.40) were deleted. The reliability of each resultant scale was computed using Cronbach's alpha coefficient. Content validity was addressed during scale construction; construct validity was examined through factor analysis and by correlational analyses. Results: Attributes of computer use, computer knowledge, and computer optimism were unidimensional, with the corresponding scales having reliabilities of.79,.91, and.86, respectively. The computer-feature demand attribute differentiated into two dimensions: the first reflecting demand for high-level functionality with reliability of.81 and the second demand for usability with reliability of.69. There were significant positive correlations between computer use, computer knowledge, and computer optimism scale scores and respondents' hands-on computer use

Deformation mechanisms and grain size evolution in the Bohemian granulites - a computational study

NASA Astrophysics Data System (ADS)

Maierova, Petra; Lexa, Ondrej; Jeřábek, Petr; Franěk, Jan; Schulmann, Karel

2015-04-01

A dominant deformation mechanism in crustal rocks (e.g., dislocation and diffusion creep, grain boundary sliding, solution-precipitation) depends on many parameters such as temperature, major minerals, differential stress, strain rate and grain size. An exemplary sequence of deformation mechanisms was identified in the largest felsic granulite massifs in the southern Moldanubian domain (Bohemian Massif, central European Variscides). These massifs were interpreted to result from collision-related forced diapiric ascent of lower crust and its subsequent lateral spreading at mid-crustal levels. Three types of microstructures were distinguished. The oldest relict microstructure (S1) with large grains (>1000 μm) of feldspar deformed probably by dislocation creep at peak HT eclogite facies conditions. Subsequently at HP granulite-facies conditions, chemically- and deformation- induced recrystallization of feldspar porphyroclasts led to development of a fine-grained microstructure (S2, ~50 μm grain size) indicating deformation via diffusion creep, probably assisted by melt-enhanced grain-boundary sliding. This microstructure was associated with flow in the lower crust and/or its diapiric ascent. The latest microstructure (S3, ~100 μm grain size) is related to the final lateral spreading of retrograde granulites, and shows deformation by dislocation creep at amphibolite-facies conditions. The S2-S3 switch and coarsening was interpreted to be related with a significant decrease in strain rate. From this microstructural sequence it appears that it is the grain size that is critically linked with specific mechanical behavior of these rocks. Thus in this study, we focused on the interplay between grain size and deformation with the aim to numerically simulate and reinterpret the observed microstructural sequence. We tested several different mathematical descriptions of the grain size evolution, each of which gave qualitatively different results. We selected the two most

Atomistic and coarse-grained computer simulations of raft-like lipid mixtures.

PubMed

Pandit, Sagar A; Scott, H Larry

2007-01-01

Computer modeling can provide insights into the existence, structure, size, and thermodynamic stability of localized raft-like regions in membranes. However, the challenges in the construction and simulation of accurate models of heterogeneous membranes are great. The primary obstacle in modeling the lateral organization within a membrane is the relatively slow lateral diffusion rate for lipid molecules. Microsecond or longer time-scales are needed to fully model the formation and stability of a raft in a membra ne. Atomistic simulations currently are not able to reach this scale, but they do provide quantitative information on the intermolecular forces and correlations that are involved in lateral organization. In this chapter, the steps needed to carry out and analyze atomistic simulations of hydrated lipid bilayers having heterogeneous composition are outlined. It is then shown how the data from a molecular dynamics simulation can be used to construct a coarse-grained model for the heterogeneous bilayer that can predict the lateral organization and stability of rafts at up to millisecond time-scales.

Grain Boundary Plane Orientation Fundamental Zones and Structure-Property Relationships

PubMed Central

Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

2015-01-01

Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries. PMID:26498715

Grain boundary plane orientation fundamental zones and structure-property relationships

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

Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

2015-10-26

Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to themore » strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.« less

Whole grains, refined grains and fortified refined grains: What's the difference?

PubMed

Slavin, J L

2000-09-01

Dietary guidance universally supports the importance of grains in the diet. The United States Department of Agriculture pyramid suggests that Americans consume from six to 11 servings of grains per day, with three of these servings being whole grain products. Whole grain contains the bran, germ and endosperm, while refined grain includes only endosperm. Both refined and whole grains can be fortified with nutrients to improve the nutrient profile of the product. Most grains consumed in developed countries are subjected to some type of processing to optimize flavor and provide shelf-stable products. Grains provide important sources of dietary fibre, plant protein, phytochemicals and needed vitamins and minerals. Additionally, in the United States grains have been chosen as the best vehicle to fortify our diets with vitamins and minerals that are typically in short supply. These nutrients include iron, thiamin, niacin, riboflavin and, more recently, folic acid and calcium. Grains contain antioxidants, including vitamins, trace minerals and non-nutrients such as phenolic acids, lignans and phytic acid, which are thought to protect against cardiovascular disease and cancer. Additionally, grains are our most dependable source of phytoestrogens, plant compounds known to protect against cancers such as breast and prostate. Grains are rich sources of oligosaccharides and resistant starch, carbohydrates that function like dietary fibre and enhance the intestinal environment and help improve immune function. Epidemiological studies find that whole grains are more protective than refined grains in the prevention of chronic disease, although instruments to define intake of refined, whole and fortified grains are limited. Nutritional guidance should support whole grain products over refined, with fortification of nutrients improving the nutrient profile of both refined and whole grain products.

Development and Validation of a Computational Model for Androgen Receptor Activity

EPA Science Inventory

Testing thousands of chemicals to identify potential androgen receptor (AR) agonists or antagonists would cost millions of dollars and take decades to complete using current validated methods. High-throughput in vitro screening (HTS) and computational toxicology approaches can mo...

CAPTIONALS: A computer aided testing environment for the verification and validation of communication protocols

NASA Technical Reports Server (NTRS)

Feng, C.; Sun, X.; Shen, Y. N.; Lombardi, Fabrizio

1992-01-01

This paper covers the verification and protocol validation for distributed computer and communication systems using a computer aided testing approach. Validation and verification make up the so-called process of conformance testing. Protocol applications which pass conformance testing are then checked to see whether they can operate together. This is referred to as interoperability testing. A new comprehensive approach to protocol testing is presented which address: (1) modeling for inter-layer representation for compatibility between conformance and interoperability testing; (2) computational improvement to current testing methods by using the proposed model inclusive of formulation of new qualitative and quantitative measures and time-dependent behavior; (3) analysis and evaluation of protocol behavior for interactive testing without extensive simulation.

Charging of interplanetary grains

NASA Technical Reports Server (NTRS)

Baragiola, R. A.; Johnson, R. E.; Newcomb, John L.

1995-01-01

The objective of this program is to quantify, by laboratory experiments, the charging of ices and other insulators subject to irradiation with electrons, ions and ultraviolet photons and to model special conditions based on the data. The system and conditions to be studied are those relevant for charging of dust in magnetospheric plasmas. The measurements are supplemented by computer simulations of charging or grains under a variety of conditions. Our work for this period involved experiments on water ice, improved models of charging of ice grains for Saturn's E-ring, and the construction of apparatus for electron impact studies and measurements of electron energy distributions.

[The epidemiological validation of the MPEL for grain dust in the atmosphere].

PubMed

Pinigin, M A; Cherepov, E M; Safiulin, A A; Petrova, I V; Mukhambetova, L Kh; Osipova, E M; Veselov, A P

1998-01-01

The use of calculating and gravimetric methods for examining the grain dust pollution of the ambient air at the site of an elevator determined the maximum single, mean daily, and mean annual concentrations at different distances from the source of dust emission. The mean ratio of these concentrations was 12.1:4.3:1, respectively. The calculated concentration-effect and concentration-time relationships provided evidence for the maximum single, mean daily, and mean annual allowable concentrations for grain dust in the ambient air.

Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding

PubMed Central

Schalk, Vinushka; Lerner, Michael G.; Woodcock, H. Lee; Brooks, Bernard R.

2014-01-01

A lesson utilizing a coarse-grained (CG) G-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org) to the Chemistry at HARvard Macromolecular Mechanics (CHARMM) molecular simulation package. While widely used to model various biophysical processes, such as protein folding and aggregation, CG models can also serve as an educational tool because they can provide qualitative descriptions of complex biophysical phenomena for a relatively cheap computational cost. As a proof of concept, this lesson demonstrates the construction of a CG model of a small globular protein, its simulation via Langevin dynamics, and the analysis of the resulting data. This lesson makes connections between modern molecular simulation techniques and topics commonly presented in an advanced undergraduate lecture on physical chemistry. It culminates in a straightforward analysis of a short dynamics trajectory of a small fast folding globular protein; we briefly describe the thermodynamic properties that can be calculated from this analysis. The assumptions inherent in the model and the data analysis are laid out in a clear, concise manner, and the techniques used are consistent with those employed by specialists in the field of CG modeling. One of the major tasks in building the G-like model is determining the relative strength of the nonbonded interactions between coarse-grained sites. New functionality has been added to CHARMMing to facilitate this process. The implementation of these features into CHARMMing helps automate many of the tedious aspects of constructing a CG G model. The CG model builder and its accompanying lesson should be a valuable tool to chemistry students, teachers, and modelers in the field. PMID:25058338

Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding.

PubMed

Pickard, Frank C; Miller, Benjamin T; Schalk, Vinushka; Lerner, Michael G; Woodcock, H Lee; Brooks, Bernard R

2014-07-01

A lesson utilizing a coarse-grained (CG) Gō-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org) to the Chemistry at HARvard Macromolecular Mechanics (CHARMM) molecular simulation package. While widely used to model various biophysical processes, such as protein folding and aggregation, CG models can also serve as an educational tool because they can provide qualitative descriptions of complex biophysical phenomena for a relatively cheap computational cost. As a proof of concept, this lesson demonstrates the construction of a CG model of a small globular protein, its simulation via Langevin dynamics, and the analysis of the resulting data. This lesson makes connections between modern molecular simulation techniques and topics commonly presented in an advanced undergraduate lecture on physical chemistry. It culminates in a straightforward analysis of a short dynamics trajectory of a small fast folding globular protein; we briefly describe the thermodynamic properties that can be calculated from this analysis. The assumptions inherent in the model and the data analysis are laid out in a clear, concise manner, and the techniques used are consistent with those employed by specialists in the field of CG modeling. One of the major tasks in building the Gō-like model is determining the relative strength of the nonbonded interactions between coarse-grained sites. New functionality has been added to CHARMMing to facilitate this process. The implementation of these features into CHARMMing helps automate many of the tedious aspects of constructing a CG Gō model. The CG model builder and its accompanying lesson should be a valuable tool to chemistry students, teachers, and modelers in the field.

Austenite grain growth kinetics in Al-killed plain carbon steels

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

Militzer, M.; Giumelli, A.; Hawbolt, E.B.

1996-11-01

Austenite grain growth kinetics have been investigated in three Al-killed plain carbon steels. Experimental results have been validated using the statistical grain growth model by Abbruzzese and Luecke, which takes pinning by second-phase particles into account. It is shown that the pinning force is a function of the pre-heat-treatment schedule. Extrapolation to the conditions of a hot-strip mill indicates that grain growth occurs without pinning during conventional processing. Analytical relations are proposed to simulate austenite grain growth for Al-killed plain carbon steels for any thermal path in a hot-strip mill.

A Refined Computer Harassment Paradigm: Validation, and Test of Hypotheses about Target Characteristics

ERIC Educational Resources Information Center

Siebler, Frank; Sabelus, Saskia; Bohner, Gerd

2008-01-01

A refined computer paradigm for assessing sexual harassment is presented, validated, and used for testing substantive hypotheses. Male participants were given an opportunity to send sexist jokes to a computer-simulated female chat partner. In Study 1 (N = 44), the harassment measure (number of sexist jokes sent) correlated positively with…

Benchmark radar targets for the validation of computational electromagnetics programs

NASA Technical Reports Server (NTRS)

Woo, Alex C.; Wang, Helen T. G.; Schuh, Michael J.; Sanders, Michael L.

1993-01-01

Results are presented of a set of computational electromagnetics validation measurements referring to three-dimensional perfectly conducting smooth targets, performed for the Electromagnetic Code Consortium. Plots are presented for both the low- and high-frequency measurements of the NASA almond, an ogive, a double ogive, a cone-sphere, and a cone-sphere with a gap.

Rater reliability and concurrent validity of the Keyboard Personal Computer Style instrument (K-PeCS).

PubMed

Baker, Nancy A; Cook, James R; Redfern, Mark S

2009-01-01

This paper describes the inter-rater and intra-rater reliability, and the concurrent validity of an observational instrument, the Keyboard Personal Computer Style instrument (K-PeCS), which assesses stereotypical postures and movements associated with computer keyboard use. Three trained raters independently rated the video clips of 45 computer keyboard users to ascertain inter-rater reliability, and then re-rated a sub-sample of 15 video clips to ascertain intra-rater reliability. Concurrent validity was assessed by comparing the ratings obtained using the K-PeCS to scores developed from a 3D motion analysis system. The overall K-PeCS had excellent reliability [inter-rater: intra-class correlation coefficients (ICC)=.90; intra-rater: ICC=.92]. Most individual items on the K-PeCS had from good to excellent reliability, although six items fell below ICC=.75. Those K-PeCS items that were assessed for concurrent validity compared favorably to the motion analysis data for all but two items. These results suggest that most items on the K-PeCS can be used to reliably document computer keyboarding style.

Cost-effective and business-beneficial computer validation for bioanalytical laboratories.

PubMed

McDowall, Rd

2011-07-01

Computerized system validation is often viewed as a burden and a waste of time to meet regulatory requirements. This article presents a different approach by looking at validation in a bioanalytical laboratory from the business benefits that computer validation can bring. Ask yourself the question, have you ever bought a computerized system that did not meet your initial expectations? This article will look at understanding the process to be automated, the paper to be eliminated and the records to be signed to meet the requirements of the GLP or GCP and Part 11 regulations. This paper will only consider commercial nonconfigurable and configurable software such as plate readers and LC-MS/MS data systems rather than LIMS or custom applications. Two streamlined life cycle models are presented. The first one consists of a single document for validation of nonconfigurable software. The second is for configurable software and is a five-stage model that avoids the need to write functional and design specifications. Both models are aimed at managing the risk each type of software poses whist reducing the amount of documented evidence required for validation.

Process development for producing fine-grain casting in space

NASA Technical Reports Server (NTRS)

Gelles, S. H.; Malik, R. K.

1975-01-01

Assessment of grain growth kinetics at temperatures near the melting point and investigation into the use of potential nucleating agents in combination with the naturally occurring BeO led to the definition of critical low-g experiments which would help to determine whether one or both of these possibilities are valid and whether space processing would be able to yield fine grain ingot beryllium.

Using stroboscopic flow imaging to validate large-scale computational fluid dynamics simulations

NASA Astrophysics Data System (ADS)

Laurence, Ted A.; Ly, Sonny; Fong, Erika; Shusteff, Maxim; Randles, Amanda; Gounley, John; Draeger, Erik

2017-02-01

The utility and accuracy of computational modeling often requires direct validation against experimental measurements. The work presented here is motivated by taking a combined experimental and computational approach to determine the ability of large-scale computational fluid dynamics (CFD) simulations to understand and predict the dynamics of circulating tumor cells in clinically relevant environments. We use stroboscopic light sheet fluorescence imaging to track the paths and measure the velocities of fluorescent microspheres throughout a human aorta model. Performed over complex physiologicallyrealistic 3D geometries, large data sets are acquired with microscopic resolution over macroscopic distances.

Validity of the modified RULA for computer workers and reliability of one observation compared to six.

PubMed

Levanon, Yafa; Lerman, Yehuda; Gefen, Amit; Ratzon, Navah Z

2014-01-01

Awkward body posture while typing is associated with musculoskeletal disorders (MSDs). Valid rapid assessment of computer workers' body posture is essential for the prevention of MSD among this large population. This study aimed to examine the validity of the modified rapid upper limb assessment (mRULA) which adjusted the rapid upper limb assessment (RULA) for computer workers. Moreover, this study examines whether one observation during a working day is sufficient or more observations are needed. A total of 29 right-handed computer workers were recruited. RULA and mRULA were conducted. The observations were then repeated six times at one-hour intervals. A significant moderate correlation (r = 0.6 and r = 0.7 for mouse and keyboard, respectively) was found between the assessments. No significant differences were found between one observation and six observations per working day. The mRULA was found to be valid for the assessment of computer workers, and one observation was sufficient to assess the work-related risk factor.

Prediction and validation of protein intermediate states from structurally rich ensembles and coarse-grained simulations

NASA Astrophysics Data System (ADS)

Orellana, Laura; Yoluk, Ozge; Carrillo, Oliver; Orozco, Modesto; Lindahl, Erik

2016-08-01

Protein conformational changes are at the heart of cell functions, from signalling to ion transport. However, the transient nature of the intermediates along transition pathways hampers their experimental detection, making the underlying mechanisms elusive. Here we retrieve dynamic information on the actual transition routes from principal component analysis (PCA) of structurally-rich ensembles and, in combination with coarse-grained simulations, explore the conformational landscapes of five well-studied proteins. Modelling them as elastic networks in a hybrid elastic-network Brownian dynamics simulation (eBDIMS), we generate trajectories connecting stable end-states that spontaneously sample the crystallographic motions, predicting the structures of known intermediates along the paths. We also show that the explored non-linear routes can delimit the lowest energy passages between end-states sampled by atomistic molecular dynamics. The integrative methodology presented here provides a powerful framework to extract and expand dynamic pathway information from the Protein Data Bank, as well as to validate sampling methods in general.

Motion of Solid Grains During Magnetic Field-Assisted Directional Solidification

NASA Astrophysics Data System (ADS)

Wang, Jiang; Lin, Xin; Fautrelle, Yves; Nguyen-Thi, Henri; Ren, Zhongming

2018-06-01

In this paper, we report the visible evidence for thermoelectric magnetic forces (TEMFs) during magnetic field-assisted directional solidification, and their potential to control the motion of solid grains (dendrite fragments or equiaxed grains). These motions are observed by means of synchrotron X-ray radiography and compared with analytic calculations for a spherical particle's motion driven only by TEMFs, which confirms that the observed solid grain motions are the combined result of the TEMFs and gravity. We also carried out corresponding 3D numerical simulations to validate the calculations and further prove our conclusion that TEMF acts on the solid grain and affects its motion trajectory.

Landau-Lifshitz-Bloch equation for exchange-coupled grains

NASA Astrophysics Data System (ADS)

Vogler, Christoph; Abert, Claas; Bruckner, Florian; Suess, Dieter

2014-12-01

Heat-assisted recording is a promising technique to further increase the storage density in hard disks. Multilayer recording grains with graded Curie temperature is discussed to further assist the write process. Describing the correct magnetization dynamics of these grains, from room temperature to far above the Curie point, during a write process is required for the calculation of bit error rates. We present a coarse-grained approach based on the Landau-Lifshitz-Bloch (LLB) equation to model exchange-coupled grains with low computational effort. The required temperature-dependent material properties such as the zero-field equilibrium magnetization as well as the parallel and normal susceptibilities are obtained by atomistic Landau-Lifshitz-Gilbert simulations. Each grain is described with one magnetization vector. In order to mimic the atomistic exchange interaction between the grains a special treatment of the exchange field in the coarse-grained approach is presented. With the coarse-grained LLB model the switching probability of a recording grain consisting of two layers with graded Curie temperature is investigated in detail by calculating phase diagrams for different applied heat pulses and external magnetic fields.

Development and validation of the computer technology literacy self-assessment scale for Taiwanese elementary school students.

PubMed

Chang, Chiung-Sui

2008-01-01

The purpose of this study was to describe the development and validation of an instrument to identify various dimensions of the computer technology literacy self-assessment scale (CTLS) for elementary school students. The instrument included five CTLS dimensions (subscales): the technology operation skills, the computer usages concepts, the attitudes toward computer technology, the learning with technology, and the Internet operation skills. Participants were 1,539 elementary school students in Taiwan. Data analysis indicated that the instrument developed in the study had satisfactory validity and reliability. Correlations analysis supported the legitimacy of using multiple dimensions in representing students' computer technology literacy. Significant differences were found between male and female students, and between grades on some CTLS dimensions. Suggestions are made for use of the instrument to examine complicated interplays between students' computer behaviors and their computer technology literacy.

A reliable and valid questionnaire was developed to measure computer vision syndrome at the workplace.

PubMed

Seguí, María del Mar; Cabrero-García, Julio; Crespo, Ana; Verdú, José; Ronda, Elena

2015-06-01

To design and validate a questionnaire to measure visual symptoms related to exposure to computers in the workplace. Our computer vision syndrome questionnaire (CVS-Q) was based on a literature review and validated through discussion with experts and performance of a pretest, pilot test, and retest. Content validity was evaluated by occupational health, optometry, and ophthalmology experts. Rasch analysis was used in the psychometric evaluation of the questionnaire. Criterion validity was determined by calculating the sensitivity and specificity, receiver operator characteristic curve, and cutoff point. Test-retest repeatability was tested using the intraclass correlation coefficient (ICC) and concordance by Cohen's kappa (κ). The CVS-Q was developed with wide consensus among experts and was well accepted by the target group. It assesses the frequency and intensity of 16 symptoms using a single rating scale (symptom severity) that fits the Rasch rating scale model well. The questionnaire has sensitivity and specificity over 70% and achieved good test-retest repeatability both for the scores obtained [ICC = 0.802; 95% confidence interval (CI): 0.673, 0.884] and CVS classification (κ = 0.612; 95% CI: 0.384, 0.839). The CVS-Q has acceptable psychometric properties, making it a valid and reliable tool to control the visual health of computer workers, and can potentially be used in clinical trials and outcome research. Copyright © 2015 Elsevier Inc. All rights reserved.

Relative entropy and optimization-driven coarse-graining methods in VOTCA

DOE PAGES

Mashayak, S. Y.; Jochum, Mara N.; Koschke, Konstantin; ...

2015-07-20

We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E bulk water and more complex water-methanol mixture systems. The CG potentials obtained from both methods are then evaluated by comparing the pair distributions from the coarse-grained to the reference atomistic simulations.We have also added a parallel analysis framework to improve the computational efficiency of the coarse-graining process.

Laboratory Investigation of Space and Planetary Dust Grains

NASA Technical Reports Server (NTRS)

Spann, James

2005-01-01

Dust in space is ubiquitous and impacts diverse observed phenomena in various ways. Understanding the dominant mechanisms that control dust grain properties and its impact on surrounding environments is basic to improving our understanding observed processes at work in space. There is a substantial body of work on the theory and modeling of dust in space and dusty plasmas. To substantiate and validate theory and models, laboratory investigations and space borne observations have been conducted. Laboratory investigations are largely confined to an assembly of dust grains immersed in a plasma environment. Frequently the behaviors of these complex dusty plasmas in the laboratory have raised more questions than verified theories. Space borne observations have helped us characterize planetary environments. The complex behavior of dust grains in space indicates the need to understand the microphysics of individual grains immersed in a plasma or space environment.

Design of modular control system for grain dryers

NASA Astrophysics Data System (ADS)

He, Gaoqing; Liu, Yanhua; Zu, Yuan

In order to effectively control the temperature of grain drying bin, grain ,air outlet as well as the grain moisture, it designed the control system of 5HCY-35 which is based on MCU to adapt to all grains drying conditions, high drying efficiency, long life usage and less manually. The system includes: the control module of the constant temperature and the temperature difference control in drying bin, the constant temperature control of heating furnace, on-line testing of moisture, variety of grain-circulation speed control and human-computer interaction interface. Spatial curve simulation, which takes moisture as control objectives, controls the constant temperature and the temperature difference in drying bin according to preset parameter by the user or a list to reduce the grains explosive to ensure the seed germination percentage. The system can realize the intelligent control of high efficiency and various drying, the good scalability and the high quality.

Measuring Students' Writing Ability on a Computer-Analytic Developmental Scale: An Exploratory Validity Study

ERIC Educational Resources Information Center

Burdick, Hal; Swartz, Carl W.; Stenner, A. Jackson; Fitzgerald, Jill; Burdick, Don; Hanlon, Sean T.

2013-01-01

The purpose of the study was to explore the validity of a novel computer-analytic developmental scale, the Writing Ability Developmental Scale. On the whole, collective results supported the validity of the scale. It was sensitive to writing ability differences across grades and sensitive to within-grade variability as compared to human-rated…

Trichothecene mycotoxins and their determinants in settled dust related to grain production.

PubMed

Nordby, Karl-Christian; Halstensen, Anne Straumfors; Elen, Oleif; Clasen, Per-Erik; Langseth, Wenche; Kristensen, Petter; Eduard, Wijnand

2004-01-01

We hypothesise that inhalant exposure to mycotoxins causes developmental outcomes and certain hormone-related cancers that are associated with grain farming in an epidemiological study. The aim of the present study was to identify and validate determinants of measured trichothecene mycotoxins in grain dust as work environmental trichothecene exposure indicators. Settled grain dust was collected in 92 Norwegian farms during seasons of 1999 and 2000. Production characteristics and climatic data were studied as determinants of trichothecenes in settled dust samples obtained during the production of barley (N = 59), oats (N = 32), and spring wheat (N = 13). Median concentrations of trichothecenes in grain dust were <20, 54, and < 50 mg/kg (ranges < 20-340, < 30-2400, and < 50-1200) for deoxynivalenol (DON), HT-2 toxin (HT-2) and T-2 toxin (T-2) respectively. Late blight potato rot (fungal) forecasts have been broadcast in Norway to help prevent this potato disease. Fungal forecasts representing wet, temperate, and humid meteorological conditions were identified as strong determinants of trichothecene mycotoxins in settled grain dust in this study. Differences in cereal species, production properties and districts contributed less to explain mycotoxin concentrations. Fungal forecasts are validated as indicators of mycotoxin exposure of grain farmers and their use in epidemiological studies may be warranted.

Crystal Plasticity Model Validation Using Combined High-Energy Diffraction Microscopy Data for a Ti-7Al Specimen

DOE PAGES

Turner, Todd J.; Shade, Paul A.; Bernier, Joel V.; ...

2016-11-18

High-Energy Diffraction Microscopy (HEDM) is a 3-d x-ray characterization method that is uniquely suited to measuring the evolving micromechanical state and microstructure of polycrystalline materials during in situ processing. The near-field and far-field configurations provide complementary information; orientation maps computed from the near-field measurements provide grain morphologies, while the high angular resolution of the far-field measurements provide intergranular strain tensors. The ability to measure these data during deformation in situ makes HEDM an ideal tool for validating micro-mechanical deformation models that make their predictions at the scale of individual grains. Crystal Plasticity Finite Element Models (CPFEM) are one such classmore » of micro-mechanical models. While there have been extensive studies validating homogenized CPFEM response at a macroscopic level, a lack of detailed data measured at the level of the microstructure has hindered more stringent model validation efforts. We utilize an HEDM dataset from an alphatitanium alloy (Ti-7Al), collected at the Advanced Photon Source, Argonne National Laboratory, under in situ tensile deformation. The initial microstructure of the central slab of the gage section, measured via near-field HEDM, is used to inform a CPFEM model. The predicted intergranular stresses for 39 internal grains are then directly compared to data from 4 far-field measurements taken between ~4% and ~80% of the macroscopic yield strength. In conclusion, the intergranular stresses from the CPFEM model and far-field HEDM measurements up to incipient yield are shown to be in good agreement, and implications for application of such an integrated computational/experimental approach to phenomena such as fatigue and crack propagation is discussed.« less

77 FR 50723 - Verification, Validation, Reviews, and Audits for Digital Computer Software Used in Safety...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-22

... Digital Computer Software Used in Safety Systems of Nuclear Power Plants AGENCY: Nuclear Regulatory..., ``Verification, Validation, Reviews, and Audits for Digital Computer Software used in Safety Systems of Nuclear... NRC regulations promoting the development of, and compliance with, software verification and...

Grain-grain interaction in stationary dusty plasma

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

Lampe, Martin; Joyce, Glenn

We present a particle-in-cell simulation study of the steady-state interaction between two stationary dust grains in uniform stationary plasma. Both the electrostatic force and the shadowing force on the grains are calculated explicitly. The electrostatic force is always repulsive. For two grains of the same size, the electrostatic force is very nearly equal to the shielded electric field due to a single isolated grain, acting on the charge of the other grain. For two grains of unequal size, the electrostatic force on the smaller grain is smaller than the isolated-grain field, and the force on the larger grain is largermore » than the isolated-grain field. In all cases, the attractive shadowing force exceeds the repulsive electrostatic force when the grain separation d is greater than an equilibrium separation d{sub 0}. d{sub 0} is found to be between 6λ{sub D} and 9λ{sub D} in all cases. The binding energy is estimated to be between 19 eV and 900 eV for various cases.« less

Computer programs for adjusting the mechanical properties of 2-inch dimension lumber for changes in moisture content

Treesearch

James W. Evans; Jane K. Evans; David W. Green

1990-01-01

This paper presents computer programs for adjusting the mechanical properties of 2-in. dimension lumber for changes in moisture content. Mechanical properties adjusted are modulus of rupture, ultimate tensile stress parallel to the grain, ultimate compressive stress parallel to the gain, and flexural modulus of elasticity. The models are valid for moisture contents...

Cloud Computing and Validated Learning for Accelerating Innovation in IoT

ERIC Educational Resources Information Center

Suciu, George; Todoran, Gyorgy; Vulpe, Alexandru; Suciu, Victor; Bulca, Cristina; Cheveresan, Romulus

2015-01-01

Innovation in Internet of Things (IoT) requires more than just creation of technology and use of cloud computing or big data platforms. It requires accelerated commercialization or aptly called go-to-market processes. To successfully accelerate, companies need a new type of product development, the so-called validated learning process.…

Computationally Guided Design of Polymer Electrolytes for Battery Applications

NASA Astrophysics Data System (ADS)

Wang, Zhen-Gang; Webb, Michael; Savoie, Brett; Miller, Thomas

We develop an efficient computational framework for guiding the design of polymer electrolytes for Li battery applications. Short-times molecular dynamics (MD) simulations are employed to identify key structural and dynamic features in the solvation and motion of Li ions, such as the structure of the solvation shells, the spatial distribution of solvation sites, and the polymer segmental mobility. Comparative studies on six polyester-based polymers and polyethylene oxide (PEO) yield good agreement with experimental data on the ion conductivities, and reveal significant differences in the ion diffusion mechanism between PEO and the polyesters. The molecular insights from the MD simulations are used to build a chemically specific coarse-grained model in the spirit of the dynamic bond percolation model of Druger, Ratner and Nitzan. We apply this coarse-grained model to characterize Li ion diffusion in several existing and yet-to-be synthesized polyethers that differ by oxygen content and backbone stiffness. Good agreement is obtained between the predictions of the coarse-grained model and long-timescale atomistic MD simulations, thus providing validation of the model. Our study predicts higher Li ion diffusivity in poly(trimethylene oxide-alt-ethylene oxide) than in PEO. These results demonstrate the potential of this computational framework for rapid screening of new polymer electrolytes based on ion diffusivity.

Computer vision system: a tool for evaluating the quality of wheat in a grain tank

NASA Astrophysics Data System (ADS)

Minkin, Uryi Igorevish; Panchenko, Aleksei Vladimirovich; Shkanaev, Aleksandr Yurievich; Konovalenko, Ivan Andreevich; Putintsev, Dmitry Nikolaevich; Sadekov, Rinat Nailevish

2018-04-01

The paper describes a technology that allows for automatizing the process of evaluating the grain quality in a grain tank of a combine harvester. Special recognition algorithm analyzes photographic images taken by the camera, and that provides automatic estimates of the total mass fraction of broken grains and the presence of non-grains. The paper also presents the operating details of the tank prototype as well as it defines the accuracy of the algorithms designed.

A modified Rayleigh-Gans-Debye formula for small angle X-ray scattering by interstellar dust grains

NASA Astrophysics Data System (ADS)

Sharma, Subodh K.

2015-05-01

A widely used approximation in studies relating to small angle differential scattering cross-section of X-rays scattered by interstellar dust grains is the well known Rayleigh-Gans-Debye approximation (RGDA). The validity of this approximation, however, is limited only to X-ray energies greater than about 1 keV. At lower energies, this approximation overestimates the exact results. In this paper a modification to the RGDA is suggested. It is shown that a combination of the RGDA with Ramsauer approximation retains the formal simplicity of the RGDA and also yields good agreement with Mie computations at all X-ray energies.

Computational Modeling and Validation for Hypersonic Inlets

NASA Technical Reports Server (NTRS)

Povinelli, Louis A.

1996-01-01

Hypersonic inlet research activity at NASA is reviewed. The basis for the paper is the experimental tests performed with three inlets: the NASA Lewis Research Center Mach 5, the McDonnell Douglas Mach 12, and the NASA Langley Mach 18. Both three-dimensional PNS and NS codes have been used to compute the flow within the three inlets. Modeling assumptions in the codes involve the turbulence model, the nature of the boundary layer, shock wave-boundary layer interaction, and the flow spilled to the outside of the inlet. Use of the codes and the experimental data are helping to develop a clearer understanding of the inlet flow physics and to focus on the modeling improvements required in order to arrive at validated codes.

Adolescent substance use screening in primary care: validity of computer self-administered vs. clinician-administered screening

PubMed Central

Harris, Sion Kim; Knight, John R; Van Hook, Shari; Sherritt, Lon; Brooks, Traci; Kulig, John W; Nordt, Christina; Saitz, Richard

2015-01-01

Background Computer self-administration may help busy pediatricians’ offices increase adolescent substance use screening rates efficiently and effectively, if proven to yield valid responses. The CRAFFT screening protocol for adolescents has demonstrated validity as an interview, but a computer self-entry approach needs validity testing. The aim of this study was to evaluate the criterion validity and time efficiency of a computerized adolescent substance use screening protocol implemented by self-administration or clinician-administration. Methods 12- to 17-year-old patients coming for routine care at three primary care clinics completed the computerized screen by both self-administration and clinician-administration during their visit. To account for order effects, we randomly assigned participants to self-administer the screen either before or after seeing their clinician. Both were conducted using a tablet computer and included identical items (any past-12-month use of tobacco, alcohol, drugs; past-3-months frequency of each; and six CRAFFT items). The criterion measure for substance use was the Timeline Follow-Back, and for alcohol/drug use disorder, the Adolescent Diagnostic Interview, both conducted by confidential research assistant-interview after the visit. Tobacco dependence risk was assessed with the self-administered Hooked on Nicotine Checklist (HONC). Analyses accounted for the multi-site cluster sampling design. Results Among 136 participants, mean age was 15.0±1.5 yrs, 54% were girls, 53% were Black or Hispanic, and 67% had ≥3 prior visits with their clinician. Twenty-seven percent reported any substance use (including tobacco) in the past 12 months, 7% met criteria for an alcohol or cannabis use disorder, and 4% were HONC-positive. Sensitivity/specificity of the screener were high for detecting past-12-month use or disorder and did not differ between computer and clinician. Mean completion time was 49 seconds (95%CI 44-54) for computer and 74

Scattering and Absorption Properties of Polydisperse Wavelength-sized Particles Covered with Much Smaller Grains

NASA Technical Reports Server (NTRS)

Dlugach, Jana M.; Mishchenko, Michael I.; Mackowski, Daniel W.

2012-01-01

Using the results of direct, numerically exact computer solutions of the Maxwell equations, we analyze scattering and absorption characteristics of polydisperse compound particles in the form of wavelength-sized spheres covered with a large number of much smaller spherical grains.The results pertain to the complex refractive indices1.55 + i0.0003,1.55 + i0.3, and 3 + i0.1. We show that the optical effects of dusting wavelength-sized hosts by microscopic grains can vary depending on the number and size of the grains as well as on the complex refractive index. Our computations also demonstrate the high efficiency of the new superposition T-matrix code developed for use on distributed memory computer clusters.

Coarse-grained, foldable, physical model of the polypeptide chain.

PubMed

Chakraborty, Promita; Zuckermann, Ronald N

2013-08-13

Although nonflexible, scaled molecular models like Pauling-Corey's and its descendants have made significant contributions in structural biology research and pedagogy, recent technical advances in 3D printing and electronics make it possible to go one step further in designing physical models of biomacromolecules: to make them conformationally dynamic. We report here the design, construction, and validation of a flexible, scaled, physical model of the polypeptide chain, which accurately reproduces the bond rotational degrees of freedom in the peptide backbone. The coarse-grained backbone model consists of repeating amide and α-carbon units, connected by mechanical bonds (corresponding to ϕ and ψ) that include realistic barriers to rotation that closely approximate those found at the molecular scale. Longer-range hydrogen-bonding interactions are also incorporated, allowing the chain to readily fold into stable secondary structures. The model is easily constructed with readily obtainable parts and promises to be a tremendous educational aid to the intuitive understanding of chain folding as the basis for macromolecular structure. Furthermore, this physical model can serve as the basis for linking tangible biomacromolecular models directly to the vast array of existing computational tools to provide an enhanced and interactive human-computer interface.

Use of a Computer-Mediated Delphi Process to Validate a Mass Casualty Conceptual Model

PubMed Central

CULLEY, JOAN M.

2012-01-01

Since the original work on the Delphi technique, multiple versions have been developed and used in research and industry; however, very little empirical research has been conducted that evaluates the efficacy of using online computer, Internet, and e-mail applications to facilitate a Delphi method that can be used to validate theoretical models. The purpose of this research was to develop computer, Internet, and e-mail applications to facilitate a modified Delphi technique through which experts provide validation for a proposed conceptual model that describes the information needs for a mass-casualty continuum of care. Extant literature and existing theoretical models provided the basis for model development. Two rounds of the Delphi process were needed to satisfy the criteria for consensus and/or stability related to the constructs, relationships, and indicators in the model. The majority of experts rated the online processes favorably (mean of 6.1 on a seven-point scale). Using online Internet and computer applications to facilitate a modified Delphi process offers much promise for future research involving model building or validation. The online Delphi process provided an effective methodology for identifying and describing the complex series of events and contextual factors that influence the way we respond to disasters. PMID:21076283

Use of a computer-mediated Delphi process to validate a mass casualty conceptual model.

PubMed

Culley, Joan M

2011-05-01

Since the original work on the Delphi technique, multiple versions have been developed and used in research and industry; however, very little empirical research has been conducted that evaluates the efficacy of using online computer, Internet, and e-mail applications to facilitate a Delphi method that can be used to validate theoretical models. The purpose of this research was to develop computer, Internet, and e-mail applications to facilitate a modified Delphi technique through which experts provide validation for a proposed conceptual model that describes the information needs for a mass-casualty continuum of care. Extant literature and existing theoretical models provided the basis for model development. Two rounds of the Delphi process were needed to satisfy the criteria for consensus and/or stability related to the constructs, relationships, and indicators in the model. The majority of experts rated the online processes favorably (mean of 6.1 on a seven-point scale). Using online Internet and computer applications to facilitate a modified Delphi process offers much promise for future research involving model building or validation. The online Delphi process provided an effective methodology for identifying and describing the complex series of events and contextual factors that influence the way we respond to disasters.

DEM simulation of dendritic grain random packing: application to metal alloy solidification

NASA Astrophysics Data System (ADS)

Olmedilla, Antonio; Založnik, Miha; Combeau, Hervé

2017-06-01

The random packing of equiaxed dendritic grains in metal-alloy solidification is numerically simulated and validated via an experimental model. This phenomenon is characterized by a driving force which is induced by the solid-liquid density difference. Thereby, the solid dendritic grains, nucleated in the melt, sediment and pack with a relatively low inertia-to-dissipation ratio, which is the so-called Stokes number. The characteristics of the particle packed porous structure such as solid packing fraction affect the final solidified product. A multi-sphere clumping Discrete Element Method (DEM) approach is employed to predict the solid packing fraction as function of the grain geometry under the solidification conditions. Five different monodisperse noncohesive frictionless particle collections are numerically packed by means of a vertical acceleration: a) three dendritic morphologies; b) spheres and c) one ellipsoidal geometry. In order to validate our numerical results with solidification conditions, the sedimentation and packing of two monodisperse collections (spherical and dendritic) is experimentally carried out in a viscous quiescent medium. The hydrodynamic similarity is respected between the actual phenomenon and the experimental model, that is a low Stokes number, o(10-3). In this way, the experimental average solid packing fraction is employed to validate the numerical model. Eventually, the average packing fraction is found to highly depend on the equiaxed dendritic grain sphericity, with looser packings for lower sphericity.

Role of translational entropy in spatially inhomogeneous, coarse-grained models

NASA Astrophysics Data System (ADS)

Langenberg, Marcel; Jackson, Nicholas E.; de Pablo, Juan J.; Müller, Marcus

2018-03-01

Coarse-grained models of polymer and biomolecular systems have enabled the computational study of cooperative phenomena, e.g., self-assembly, by lumping multiple atomistic degrees of freedom along the backbone of a polymer, lipid, or DNA molecule into one effective coarse-grained interaction center. Such a coarse-graining strategy leaves the number of molecules unaltered. In order to treat the surrounding solvent or counterions on the same coarse-grained level of description, one can also stochastically group several of those small molecules into an effective, coarse-grained solvent bead or "fluid element." Such a procedure reduces the number of molecules, and we discuss how to compensate the concomitant loss of translational entropy by density-dependent interactions in spatially inhomogeneous systems.

Yield Asymmetry Design of Magnesium Alloys by Integrated Computational Materials Engineering

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

Li, Dongsheng; Joshi, Vineet V.; Lavender, Curt A.

2013-11-01

Deformation asymmetry of magnesium alloys is an important factor on machine design in automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to microstructure, characterized by texture and grain size. Modified intermediate phi-model, a polycrystalline viscoplasticity model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry by thermomechanical processing. In some texture, for example, rolled texture, CYS/TYS is smaller than 1 under different loadingmore » directions. In some texture, for example, extruded texture, asymmetry is large along normal direction. Starting from rolled texture, the asymmetry will increased to close to 1 along rolling direction after compressed to a strain of 0.2. Our model shows that grain refinement increases CYS/TYS. Besides texture control, grain refinement can also optimize the yield asymmetry. After the grain size decreased to a critical value, CYS/TYS reaches to 1 since CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.« less

Yield asymmetry design of magnesium alloys by integrated computational materials engineering

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

Li, Dongsheng; Joshi, Vineet; Lavender, Curt

2013-11-01

Deformation asymmetry of magnesium alloys is an important factor on machine design in the automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to texture and grain size. A polycrystalline viscoplasticity model, modified intermediate Φ-model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry via thermomechanical processing. For example, CYS/TYS in rolled texture is smaller than 1 under different loading directions. In other textures,more » such as extruded texture, CYS/TYS is large along the normal direction. Starting from rolled texture, asymmetry will increase to close to 1 along the rolling direction after being compressed to a strain of 0.2. Our modified Φ-model also shows that grain refinement increases CYS/TYS. Along with texture control, grain refinement also can optimize the yield asymmetry. After the grain size decreases to a critical value, CYS/TYS reaches to 1 because CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.« less

Online self-report questionnaire on computer work-related exposure (OSCWE): validity and internal consistency.

PubMed

Mekhora, Keerin; Jalayondeja, Wattana; Jalayondeja, Chutima; Bhuanantanondh, Petcharatana; Dusadiisariyavong, Asadang; Upiriyasakul, Rujiret; Anuraktam, Khajornyod

2014-07-01

To develop an online, self-report questionnaire on computer work-related exposure (OSCWE) and to determine the internal consistency, face and content validity of the questionnaire. The online, self-report questionnaire was developed to determine the risk factors related to musculoskeletal disorders in computer users. It comprised five domains: personal, work-related, work environment, physical health and psychosocial factors. The questionnaire's content was validated by an occupational medical doctor and three physical therapy lecturers involved in ergonomic teaching. Twenty-five lay people examined the feasibility of computer-administered and the user-friendly language. The item correlation in each domain was analyzed by the internal consistency (Cronbach's alpha; alpha). The content of the questionnaire was considered congruent with the testing purposes. Eight hundred and thirty-five computer users at the PTT Exploration and Production Public Company Limited registered to the online self-report questionnaire. The internal consistency of the five domains was: personal (alpha = 0.58), work-related (alpha = 0.348), work environment (alpha = 0.72), physical health (alpha = 0.68) and psychosocial factor (alpha = 0.93). The findings suggested that the OSCWE had acceptable internal consistency for work environment and psychosocial factors. The OSCWE is available to use in population-based survey research among computer office workers.

Investigation of a Sybr-Green-Based Method to Validate DNA Sequences for DNA Computing

DTIC Science & Technology

2005-05-01

OF A SYBR-GREEN-BASED METHOD TO VALIDATE DNA SEQUENCES FOR DNA COMPUTING 6. AUTHOR(S) Wendy Pogozelski, Salvatore Priore, Matthew Bernard ...simulated annealing. Biochemistry, 35, 14077-14089. 15 Pogozelski, W.K., Bernard , M.P. and Macula, A. (2004) DNA code validation using...and Clark, B.F.C. (eds) In RNA Biochemistry and Biotechnology, NATO ASI Series, Kluwer Academic Publishers. Zucker, M. and Stiegler , P. (1981

Reliability and validity of a brief questionnaire to assess television viewing and computer use by middle school children.

PubMed

Schmitz, Kathryn H; Harnack, Lisa; Fulton, Janet E; Jacobs, David R; Gao, Shujun; Lytle, Leslie A; Van Coevering, Pam

2004-11-01

Sedentary behaviors, like television viewing, are positively associated with overweight among young people. To monitor national health objectives for sedentary behaviors in young adolescents, this project developed and assessed the reliability and validity of a brief questionnaire to measure weekly television viewing, usual television viewing, and computer use by middle school children. Reliability and validity of the Youth Risk Behavior Survey (YRBS) question on weekday television viewing also were examined. A brief, five-item television and computer use questionnaire was completed twice by 245 middle school children with one week apart. To concurrently assess validity, students also completed television and computer use logs for seven days. Among all students, Spearman correlations for test-retest reliability for television viewing and computer use ranged from 0.55 to 0.68. Spearman correlations between the first questionnaire and the seven-day log produced the following results: YRBS question for weekday television viewing (0.46), weekend television viewing (0.37), average television viewing over the week (0.47), and computer use (0.39). Methods comparison analysis showed a mean difference (hours/week) between answers to questionnaire items and the log of -0.04 (1.70 standard deviation [SD]) hours for weekday television, -0.21 (2.54 SD) for weekend television, -0.09 (1.75 SD) for average television over the week, and 0.68 (1.26 SD) for computer use. The YRBS weekday television viewing question, and the newly developed questions to assess weekend television viewing, average television viewing, and computer use, produced adequate reliability and validity for surveillance of middle school students.

Validation of computer simulation training for esophagogastroduodenoscopy: Pilot study.

PubMed

Sedlack, Robert E

2007-08-01

Little is known regarding the value of esophagogastroduodenoscopy (EGD) simulators in education. The purpose of the present paper was to validate the use of computer simulation in novice EGD training. In phase 1, expert endoscopists evaluated various aspects of simulation fidelity as compared to live endoscopy. Additionally, computer-recorded performance metrics were assessed by comparing the recorded scores from users of three different experience levels. In phase 2, the transfer of simulation-acquired skills to the clinical setting was assessed in a two-group, randomized pilot study. The setting was a large gastroenterology (GI) Fellowship training program; in phase 1, 21 subjects (seven expert, intermediate and novice endoscopist), made up the three experience groups. In phase 2, eight novice GI fellows were involved in the two-group, randomized portion of the study examining the transfer of simulation skills to the clinical setting. During the initial validation phase, each of the 21 subjects completed two standardized EDG scenarios on a computer simulator and their performance scores were recorded for seven parameters. Following this, staff participants completed a questionnaire evaluating various aspects of the simulator's fidelity. Finally, four novice GI fellows were randomly assigned to receive 6 h of simulator-augmented training (SAT group) in EGD prior to beginning 1 month of patient-based EGD training. The remaining fellows experienced 1 month of patient-based training alone (PBT group). Results of the seven measured performance parameters were compared between three groups of varying experience using a Wilcoxon ranked sum test. The staffs' simulator fidelity survey used a 7-point Likert scale (1, very unrealistic; 4, neutral; 7, very realistic) for each of the parameters examined. During the second phase of this study, supervising staff rated both SAT and PBT fellows' patient-based performance daily. Scoring in each skill was completed using a 7-point

Infrared imaging - A validation technique for computational fluid dynamics codes used in STOVL applications

NASA Technical Reports Server (NTRS)

Hardman, R. R.; Mahan, J. R.; Smith, M. H.; Gelhausen, P. A.; Van Dalsem, W. R.

1991-01-01

The need for a validation technique for computational fluid dynamics (CFD) codes in STOVL applications has led to research efforts to apply infrared thermal imaging techniques to visualize gaseous flow fields. Specifically, a heated, free-jet test facility was constructed. The gaseous flow field of the jet exhaust was characterized using an infrared imaging technique in the 2 to 5.6 micron wavelength band as well as conventional pitot tube and thermocouple methods. These infrared images are compared to computer-generated images using the equations of radiative exchange based on the temperature distribution in the jet exhaust measured with the thermocouple traverses. Temperature and velocity measurement techniques, infrared imaging, and the computer model of the infrared imaging technique are presented and discussed. From the study, it is concluded that infrared imaging techniques coupled with the radiative exchange equations applied to CFD models are a valid method to qualitatively verify CFD codes used in STOVL applications.

Quantifying grain shape with MorpheoLV: A case study using Holocene glacial marine sediments

NASA Astrophysics Data System (ADS)

Charpentier, Isabelle; Staszyc, Alicia B.; Wellner, Julia S.; Alejandro, Vanessa

2017-06-01

As demonstrated in earlier works, quantitative grain shape analysis has revealed to be a strong proxy for determining sediment transport history and depositional environments. MorpheoLV, devoted to the calculation of roughness coefficients from pictures of unique clastic sediment grains using Fourier analysis, drives computations for a collection of samples of grain images. This process may be applied to sedimentary deposits assuming core/interval/image archives for the storage of samples collected along depth. This study uses a 25.8 m jumbo piston core, NBP1203 JPC36, taken from a 100 m thick sedimentary drift deposit from Perseverance Drift on the northern Antarctic Peninsula continental shelf. Changes in ocean and ice conditions throughout the Holocene recorded in this sedimentary archive can be assessed by studying grain shape, grain texture, and other proxies. Ninety six intervals were sampled and a total of 2319 individual particle images were used. Microtextures of individual grains observed by SEM show a very high abundance of authigenically precipitated silica that obscures the original grain shape. Grain roughness, computed along depth with MorpheoLV, only shows small variation confirming the qualitative observation deduced from the SEM. Despite this, trends can be seen confirming the reliability of MorpheoLV as a tool for quantitative grain shape analysis.

Recycled grains in lunar soils as an additional, necessary, regolith evolution parameter

NASA Technical Reports Server (NTRS)

Basu, A.

1990-01-01

Recycled lunar soil grains are defined as those soil grains that have been a part of either regolith breccias or agglutinates; thus, mineral grains, rock fragments, older agglutinates, and volcanic glass spherules, if dislodged from an agglutinate or a regolith breccia, would all qualify as recycled grains. This paper shows that it is possible to estimate the proportion of recycled material in lunar soils. Optical data from 12 soils in the Apollo 16 core 64001/2 were collected to estimate the proportion (W) of recycled crystalline grains in each of these soils. The W values show a correspondence with other independently derived parameters and the history of the core soils, indicating that W can be used as a valid soil-evolution parameter.

3-D and quasi-2-D discrete element modeling of grain commingling in a bucket elevator boot system

USDA-ARS?s Scientific Manuscript database

Unwanted grain commingling impedes new quality-based grain handling systems and has proven to be an expensive and time consuming issue to study experimentally. Experimentally validated models may reduce the time and expense of studying grain commingling while providing additional insight into detail...

Visual Perception-Based Statistical Modeling of Complex Grain Image for Product Quality Monitoring and Supervision on Assembly Production Line

PubMed Central

Chen, Qing; Xu, Pengfei; Liu, Wenzhong

2016-01-01

Computer vision as a fast, low-cost, noncontact, and online monitoring technology has been an important tool to inspect product quality, particularly on a large-scale assembly production line. However, the current industrial vision system is far from satisfactory in the intelligent perception of complex grain images, comprising a large number of local homogeneous fragmentations or patches without distinct foreground and background. We attempt to solve this problem based on the statistical modeling of spatial structures of grain images. We present a physical explanation in advance to indicate that the spatial structures of the complex grain images are subject to a representative Weibull distribution according to the theory of sequential fragmentation, which is well known in the continued comminution of ore grinding. To delineate the spatial structure of the grain image, we present a method of multiscale and omnidirectional Gaussian derivative filtering. Then, a product quality classifier based on sparse multikernel–least squares support vector machine is proposed to solve the low-confidence classification problem of imbalanced data distribution. The proposed method is applied on the assembly line of a food-processing enterprise to classify (or identify) automatically the production quality of rice. The experiments on the real application case, compared with the commonly used methods, illustrate the validity of our method. PMID:26986726

Interlinking backscatter, grain size and benthic community structure

NASA Astrophysics Data System (ADS)

McGonigle, Chris; Collier, Jenny S.

2014-06-01

samples can be explained by mean backscatter or acoustically-predicted grain size. These results show that there is significant predictive capacity for sediment characteristics from multibeam backscatter and that these acoustic classifications can have ecological validity.

Grain size evolution and convection regimes of the terrestrial planets

NASA Astrophysics Data System (ADS)

Rozel, A.; Golabek, G. J.; Boutonnet, E.

2011-12-01

A new model of grain size evolution has recently been proposed in Rozel et al. 2010. This new approach stipulates that the grain size dynamics is governed by two additive and simultaneous processes: grain growth and dynamic recrystallization. We use the usual normal grain growth laws for the growth part. For dynamic recrystallization, reducing the mean grain size increases the total area of grain boundaries. Grain boundaries carry some surface tension, so some energy is required to decrease the mean grain size. We consider that this energy is available during mechanical work. It is usually considered to produce some heat via viscous dissipation. A partitioning parameter f is then required to know what amount of energy is dissipated and what part is converted in surface tension. This study gives a new calibration of the partitioning parameter on major Earth materials involved in the dynamic of the terrestrial planets. Our calibration is in adequation with the published piezometric relations available in the literature (equilibrium grain size versus shear stress). We test this new model of grain size evolution in a set of numerical computations of the dynamics of the Earth using stagYY. We show that the grain size evolution has a major effect on the convection regimes of terrestrial planets.

Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network

NASA Astrophysics Data System (ADS)

Valencia, Daniel; Wilson, Evan; Jiang, Zhengping; Valencia-Zapata, Gustavo A.; Wang, Kuang-Chung; Klimeck, Gerhard; Povolotskyi, Michael

2018-04-01

Orientation effects on the specific resistance of copper grain boundaries are studied systematically with two different atomistic tight-binding methods. A methodology is developed to model the specific resistance of grain boundaries in the ballistic limit using the embedded atom model, tight- binding methods, and nonequilibrium Green's functions. The methodology is validated against first-principles calculations for thin films with a single coincident grain boundary, with 6.4% deviation in the specific resistance. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of specific resistances is close to normal. Finally, a compact model for grain-boundary-specific resistance is constructed based on a neural network.

Investigation of Item-Pair Presentation and Construct Validity of the Navy Computer Adaptive Personality Scales (NCAPS)

DTIC Science & Technology

2006-10-01

NCAPS ) Christina M. Underhill, Ph.D. Approved for public release; distribution is unlimited. NPRST-TN-06-9 October 2006...Investigation of Item-Pair Presentation and Construct Validity of the Navy Computer Adaptive Personality Scales ( NCAPS ) Christina M. Underhill, Ph.D...documents one of the steps in our development of the Navy Computer Adaptive Personality Scales ( NCAPS ). NCAPS is a computer adaptive personality measure

Influence of grain size distribution on the mechanical behavior of light alloys in wide range of strain rates

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir A.; Skripnyak, Natalia V.; Skripnyak, Evgeniya G.; Skripnyak, Vladimir V.

2017-01-01

Inelastic deformation and damage at the mesoscale level of ultrafine grained (UFG) light alloys with distribution of grain size were investigated in wide loading conditions by experimental and computer simulation methods. The computational multiscale models of representative volume element (RVE) with the unimodal and bimodal grain size distributions were developed using the data of structure researches aluminum and magnesium UFG alloys. The critical fracture stress of UFG alloys on mesoscale level depends on relative volumes of coarse grains. Microcracks nucleation at quasi-static and dynamic loading is associated with strain localization in UFG partial volumes with bimodal grain size distribution. Microcracks arise in the vicinity of coarse and ultrafine grains boundaries. It is revealed that the occurrence of bimodal grain size distributions causes the increasing of UFG alloys ductility, but decreasing of the tensile strength.

Cellular interface morphologies in directional solidification. II - The effect of grain boundaries

NASA Technical Reports Server (NTRS)

Ungar, Lyle H.; Brown, Robert A.

1984-01-01

A singular perturbation analysis valid for small grain-boundary slopes is used with the one-sided model for solidification to show that grain boundaries introduce imperfections into the symmetry of the developing cellular interfaces which rupture the junction between the family of planar shapes and the bifurcating cellular families. Undulating interfaces are shown to develop first near grain boundaries, and to evolve with decreasing temperature gradient either by a smooth transition from the almost planar family or by a sudden jump to moderate-amplitude cellular forms, depending on the growth rate.

Experimental Phase Functions of Millimeter-sized Cosmic Dust Grains

NASA Astrophysics Data System (ADS)

Muñoz, O.; Moreno, F.; Vargas-Martín, F.; Guirado, D.; Escobar-Cerezo, J.; Min, M.; Hovenier, J. W.

2017-09-01

We present the experimental phase functions of three types of millimeter-sized dust grains consisting of enstatite, quartz, and volcanic material from Mount Etna, respectively. The three grains present similar sizes but different absorbing properties. The measurements are performed at 527 nm covering the scattering angle range from 3° to 170°. The measured phase functions show two well-defined regions: (I) soft forward peaks and (II) a continuous increase with the scattering angle at side- and back-scattering regions. This behavior at side- and back-scattering regions is in agreement with the observed phase functions of the Fomalhaut and HR 4796A dust rings. Further computations and measurements (including polarization) for millimeter-sized grains are needed to draw some conclusions about the fluffy or compact structure of the dust grains.

A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilaments

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

Li, Tong; Gu, YuanTong, E-mail: yuantong.gu@qut.edu.au

As all-atom molecular dynamics method is limited by its enormous computational cost, various coarse-grained strategies have been developed to extend the length scale of soft matters in the modeling of mechanical behaviors. However, the classical thermostat algorithm in highly coarse-grained molecular dynamics method would underestimate the thermodynamic behaviors of soft matters (e.g. microfilaments in cells), which can weaken the ability of materials to overcome local energy traps in granular modeling. Based on all-atom molecular dynamics modeling of microfilament fragments (G-actin clusters), a new stochastic thermostat algorithm is developed to retain the representation of thermodynamic properties of microfilaments at extra coarse-grainedmore » level. The accuracy of this stochastic thermostat algorithm is validated by all-atom MD simulation. This new stochastic thermostat algorithm provides an efficient way to investigate the thermomechanical properties of large-scale soft matters.« less

Validation by school nurses of the Nursing Intervention Classification for computer software.

PubMed

Redes, S; Lunney, M

1997-01-01

Validation of standardized nursing language for use by specialty nurses is important for the design of computer software. The purposes of this study were to validate the usefulness of the 433 interventions in the Nursing Intervention Classification (NIC) for school nurses and to identify interventions that could be omitted from computer software for school nurses. A school nursing listserv, SCHLRN-L, was used to recruit volunteers. Ninety-three volunteers from the listserv also recruited 26 school nurses who were not members of the listserv. The total sample was 102 school nurses from 25 states and other areas, 76 listserv volunteers, and 26 others. E-mail was used to send and receive the survey forms to portions of the sample. A majority of interventions (n = 241; 56%) were selected as used by more than 50% of the sample. Of these, 53 direct care interventions were selected as used by more than 80% of the sample. Fifty interventions were not used by 100% of the sample. E-mail was a useful means to obtain a national sample and collect data.

Methodology for Computational Fluid Dynamic Validation for Medical Use: Application to Intracranial Aneurysm.

PubMed

Paliwal, Nikhil; Damiano, Robert J; Varble, Nicole A; Tutino, Vincent M; Dou, Zhongwang; Siddiqui, Adnan H; Meng, Hui

2017-12-01

Computational fluid dynamics (CFD) is a promising tool to aid in clinical diagnoses of cardiovascular diseases. However, it uses assumptions that simplify the complexities of the real cardiovascular flow. Due to high-stakes in the clinical setting, it is critical to calculate the effect of these assumptions in the CFD simulation results. However, existing CFD validation approaches do not quantify error in the simulation results due to the CFD solver's modeling assumptions. Instead, they directly compare CFD simulation results against validation data. Thus, to quantify the accuracy of a CFD solver, we developed a validation methodology that calculates the CFD model error (arising from modeling assumptions). Our methodology identifies independent error sources in CFD and validation experiments, and calculates the model error by parsing out other sources of error inherent in simulation and experiments. To demonstrate the method, we simulated the flow field of a patient-specific intracranial aneurysm (IA) in the commercial CFD software star-ccm+. Particle image velocimetry (PIV) provided validation datasets for the flow field on two orthogonal planes. The average model error in the star-ccm+ solver was 5.63 ± 5.49% along the intersecting validation line of the orthogonal planes. Furthermore, we demonstrated that our validation method is superior to existing validation approaches by applying three representative existing validation techniques to our CFD and experimental dataset, and comparing the validation results. Our validation methodology offers a streamlined workflow to extract the "true" accuracy of a CFD solver.

Grain boundary premelting and activated sintering in binary refractory alloys

NASA Astrophysics Data System (ADS)

Shi, Xiaomeng

Quasi-liquid intergranular film (IGF) which has been widely observed in ceramic systems can persist into sub-solidus region whereby an analogy to Grain boundary (GB) premelting can be made. In this work, a grain boundary (GB) premelting/prewetting model in a metallic system was firstly built based on the Benedictus' model and computational thermodynamics, predicting that GB disordering can start at 60-85% of the bulk solidus temperatures in selected systems. This model quantitatively explains the long-standing mystery of subsolidus activated sintering in W-Pd, W-Ni, W-Co, W-Fe and W-Cu, and it has broad applications for understanding GB-controlled transport kinetics and physical properties. Furthermore, this study demonstrates the necessity of developing GB phase diagrams as a tool for materials design. Subsequently, Grain boundary (GB) wetting and prewetting in Ni-doped Mo are systematically evaluated via characterizing well-quenched specimens and thermodynamic modeling. In contrast to prior reports, the delta-NiMo phase does not wet Mo GBs in the solid state. In the solid-liquid two-phase region, the Ni-rich liquid wets Mo GBs completely. Furthermore, high-resolution transmission electron microscopy demonstrates that nanometer-thick quasi-liquid IGFs persist at GBs into the single-phase region where the bulk liquid phase is no longer stable; this is interpreted as a case of GB prewetting. An analytical thermodynamic model is developed and validated, and this model can be extended to other systems. Furthermore, the analytical model was refined based upon Beneditus' model with correction in determining interaction contribution of interfacial energy. A calculation-based GB phase diagram for Ni-Mo binary system was created and validated by comparing with GB diffusivities determined through a series of controlled sintering experiments. The dependence of GB diffusivity on doping level and temperature was examined and compared with model-predicted GB phase diagram. The

I/O Router Placement and Fine-Grained Routing on Titan to Support Spider II

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

Ezell, Matthew A; Dillow, David; Oral, H Sarp

2014-01-01

The Oak Ridge Leadership Computing Facility (OLCF) introduced the concept of Fine-Grained Routing in 2008 to improve I/O performance between the Jaguar supercomputer and Spider, OLCF s center-wide Lustre file system. Fine-grained routing organizes I/O paths to minimize congestion. Jaguar has since been upgraded to Titan, providing more than a ten-fold improvement in peak performance. To support the center s increased computational capacity and I/O demand, the Spider file system has been replaced with Spider II. Building on the lessons learned from Spider, an improved method for placing LNET routers was developed and implemented for Spider II. The fine-grained routingmore » scripts and configuration have been updated to provide additional optimizations and better match the system setup. This paper presents a brief history of fine-grained routing at OLCF, an introduction to the architectures of Titan and Spider II, methods for placing routers in Titan, and details about the fine-grained routing configuration.« less

Only pick the right grains: Modelling the bias due to subjective grain-size interval selection for chronometric and fingerprinting approaches.

NASA Astrophysics Data System (ADS)

Dietze, Michael; Fuchs, Margret; Kreutzer, Sebastian

2016-04-01

Many modern approaches of radiometric dating or geochemical fingerprinting rely on sampling sedimentary deposits. A key assumption of most concepts is that the extracted grain-size fraction of the sampled sediment adequately represents the actual process to be dated or the source area to be fingerprinted. However, these assumptions are not always well constrained. Rather, they have to align with arbitrary, method-determined size intervals, such as "coarse grain" or "fine grain" with partly even different definitions. Such arbitrary intervals violate principal process-based concepts of sediment transport and can thus introduce significant bias to the analysis outcome (i.e., a deviation of the measured from the true value). We present a flexible numerical framework (numOlum) for the statistical programming language R that allows quantifying the bias due to any given analysis size interval for different types of sediment deposits. This framework is applied to synthetic samples from the realms of luminescence dating and geochemical fingerprinting, i.e. a virtual reworked loess section. We show independent validation data from artificially dosed and subsequently mixed grain-size proportions and we present a statistical approach (end-member modelling analysis, EMMA) that allows accounting for the effect of measuring the compound dosimetric history or geochemical composition of a sample. EMMA separates polymodal grain-size distributions into the underlying transport process-related distributions and their contribution to each sample. These underlying distributions can then be used to adjust grain-size preparation intervals to minimise the incorporation of "undesired" grain-size fractions.

Coarse-Grained Clustering Dynamics of Heterogeneously Coupled Neurons.

PubMed

Moon, Sung Joon; Cook, Katherine A; Rajendran, Karthikeyan; Kevrekidis, Ioannis G; Cisternas, Jaime; Laing, Carlo R

2015-12-01

The formation of oscillating phase clusters in a network of identical Hodgkin-Huxley neurons is studied, along with their dynamic behavior. The neurons are synaptically coupled in an all-to-all manner, yet the synaptic coupling characteristic time is heterogeneous across the connections. In a network of N neurons where this heterogeneity is characterized by a prescribed random variable, the oscillatory single-cluster state can transition-through [Formula: see text] (possibly perturbed) period-doubling and subsequent bifurcations-to a variety of multiple-cluster states. The clustering dynamic behavior is computationally studied both at the detailed and the coarse-grained levels, and a numerical approach that can enable studying the coarse-grained dynamics in a network of arbitrarily large size is suggested. Among a number of cluster states formed, double clusters, composed of nearly equal sub-network sizes are seen to be stable; interestingly, the heterogeneity parameter in each of the double-cluster components tends to be consistent with the random variable over the entire network: Given a double-cluster state, permuting the dynamical variables of the neurons can lead to a combinatorially large number of different, yet similar "fine" states that appear practically identical at the coarse-grained level. For weak heterogeneity we find that correlations rapidly develop, within each cluster, between the neuron's "identity" (its own value of the heterogeneity parameter) and its dynamical state. For single- and double-cluster states we demonstrate an effective coarse-graining approach that uses the Polynomial Chaos expansion to succinctly describe the dynamics by these quickly established "identity-state" correlations. This coarse-graining approach is utilized, within the equation-free framework, to perform efficient computations of the neuron ensemble dynamics.

Isolation of tissues and preservation of RNA from intact, germinated barley grain.

PubMed

Betts, Natalie S; Berkowitz, Oliver; Liu, Ruijie; Collins, Helen M; Skadhauge, Birgitte; Dockter, Christoph; Burton, Rachel A; Whelan, James; Fincher, Geoffrey B

2017-08-01

Isolated barley (Hordeum vulgare L.) aleurone layers have been widely used as a model system for studying gene expression and hormonal regulation in germinating cereal grains. A serious technological limitation of this approach has been the inability to confidently extrapolate conclusions obtained from isolated tissues back to the whole grain, where the co-location of several living and non-living tissues results in complex tissue-tissue interactions and regulatory pathways coordinated across the multiple tissues. Here we have developed methods for isolating fragments of aleurone, starchy endosperm, embryo, scutellum, pericarp-testa, husk and crushed cell layers from germinated grain. An important step in the procedure involves the rapid fixation of the intact grain to freeze the transcriptional activity of individual tissues while dissection is effected for subsequent transcriptomic analyses. The developmental profiles of 19 611 gene transcripts were precisely defined in the purified tissues and in whole grain during the first 24 h of germination by RNA sequencing. Spatial and temporal patterns of transcription were validated against well-defined data on enzyme activities in both whole grain and isolated tissues. Transcript profiles of genes involved in mitochondrial assembly and function were used to validate the very early stages of germination, while the profiles of genes involved in starch and cell wall mobilisation matched existing data on activities of corresponding enzymes. The data will be broadly applicable for the interrogation of co-expression and differential expression patterns and for the identification of transcription factors that are important in the early stages of grain and seed germination. © 2017 The Authors The Plant Journal © 2017 John Wiley & Sons Ltd.

Mathematical Capture of Human Crowd Behavioral Data for Computational Model Building, Verification, and Validation

DTIC Science & Technology

2011-03-21

throughout the experimental runs. Reliable and validated measures of anxiety ( Spielberger , 1983), as well as custom-constructed questionnaires about...Crowd modeling and simulation technologies. Transactions on modeling and computer simulation, 20(4). Spielberger , C. D. (1983

Instant Grainification: Real-Time Grain-Size Analysis from Digital Images in the Field

NASA Astrophysics Data System (ADS)

Rubin, D. M.; Chezar, H.

2007-12-01

Over the past few years, digital cameras and underwater microscopes have been developed to collect in-situ images of sand-sized bed sediment, and software has been developed to measure grain size from those digital images (Chezar and Rubin, 2004; Rubin, 2004; Rubin et al., 2006). Until now, all image processing and grain- size analysis was done back in the office where images were uploaded from cameras and processed on desktop computers. Computer hardware has become small and rugged enough to process images in the field, which for the first time allows real-time grain-size analysis of sand-sized bed sediment. We present such a system consisting of weatherproof tablet computer, open source image-processing software (autocorrelation code of Rubin, 2004, running under Octave and Cygwin), and digital camera with macro lens. Chezar, H., and Rubin, D., 2004, Underwater microscope system: U.S. Patent and Trademark Office, patent number 6,680,795, January 20, 2004. Rubin, D.M., 2004, A simple autocorrelation algorithm for determining grain size from digital images of sediment: Journal of Sedimentary Research, v. 74, p. 160-165. Rubin, D.M., Chezar, H., Harney, J.N., Topping, D.J., Melis, T.S., and Sherwood, C.R., 2006, Underwater microscope for measuring spatial and temporal changes in bed-sediment grain size: USGS Open-File Report 2006-1360.

Validation of radiative transfer computation with Monte Carlo method for ultra-relativistic background flow

NASA Astrophysics Data System (ADS)

Ishii, Ayako; Ohnishi, Naofumi; Nagakura, Hiroki; Ito, Hirotaka; Yamada, Shoichi

2017-11-01

We developed a three-dimensional radiative transfer code for an ultra-relativistic background flow-field by using the Monte Carlo (MC) method in the context of gamma-ray burst (GRB) emission. For obtaining reliable simulation results in the coupled computation of MC radiation transport with relativistic hydrodynamics which can reproduce GRB emission, we validated radiative transfer computation in the ultra-relativistic regime and assessed the appropriate simulation conditions. The radiative transfer code was validated through two test calculations: (1) computing in different inertial frames and (2) computing in flow-fields with discontinuous and smeared shock fronts. The simulation results of the angular distribution and spectrum were compared among three different inertial frames and in good agreement with each other. If the time duration for updating the flow-field was sufficiently small to resolve a mean free path of a photon into ten steps, the results were thoroughly converged. The spectrum computed in the flow-field with a discontinuous shock front obeyed a power-law in frequency whose index was positive in the range from 1 to 10 MeV. The number of photons in the high-energy side decreased with the smeared shock front because the photons were less scattered immediately behind the shock wave due to the small electron number density. The large optical depth near the shock front was needed for obtaining high-energy photons through bulk Compton scattering. Even one-dimensional structure of the shock wave could affect the results of radiation transport computation. Although we examined the effect of the shock structure on the emitted spectrum with a large number of cells, it is hard to employ so many computational cells per dimension in multi-dimensional simulations. Therefore, a further investigation with a smaller number of cells is required for obtaining realistic high-energy photons with multi-dimensional computations.

Shape Optimization by Bayesian-Validated Computer-Simulation Surrogates

NASA Technical Reports Server (NTRS)

Patera, Anthony T.

1997-01-01

A nonparametric-validated, surrogate approach to optimization has been applied to the computational optimization of eddy-promoter heat exchangers and to the experimental optimization of a multielement airfoil. In addition to the baseline surrogate framework, a surrogate-Pareto framework has been applied to the two-criteria, eddy-promoter design problem. The Pareto analysis improves the predictability of the surrogate results, preserves generality, and provides a means to rapidly determine design trade-offs. Significant contributions have been made in the geometric description used for the eddy-promoter inclusions as well as to the surrogate framework itself. A level-set based, geometric description has been developed to define the shape of the eddy-promoter inclusions. The level-set technique allows for topology changes (from single-body,eddy-promoter configurations to two-body configurations) without requiring any additional logic. The continuity of the output responses for input variations that cross the boundary between topologies has been demonstrated. Input-output continuity is required for the straightforward application of surrogate techniques in which simplified, interpolative models are fitted through a construction set of data. The surrogate framework developed previously has been extended in a number of ways. First, the formulation for a general, two-output, two-performance metric problem is presented. Surrogates are constructed and validated for the outputs. The performance metrics can be functions of both outputs, as well as explicitly of the inputs, and serve to characterize the design preferences. By segregating the outputs and the performance metrics, an additional level of flexibility is provided to the designer. The validated outputs can be used in future design studies and the error estimates provided by the output validation step still apply, and require no additional appeals to the expensive analysis. Second, a candidate-based a posteriori

Defects at grain boundaries: A coarse-grained, three-dimensional description by the amplitude expansion of the phase-field crystal model

NASA Astrophysics Data System (ADS)

Salvalaglio, Marco; Backofen, Rainer; Elder, K. R.; Voigt, Axel

2018-05-01

We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element method calculations. This approach allows for the description of microscopic features, such as dislocations, while simultaneously being able to describe length scales that are orders of magnitude larger than the lattice spacing. Moreover, it allows for the direct description of extended defects by means of a scalar order parameter. The versatility of this framework is shown by considering both fcc and bcc lattice symmetries and different rotation axes. First, the specific case of planar, twist grain boundaries is illustrated. The details of the method are reported and the consistency of the results with literature is discussed. Then, the dislocation networks forming at the interface between a spherical, rotated crystal embedded in an unrotated crystalline structure, are shown. Although explicitly accounting for dislocations which lead to an anisotropic shrinkage of the rotated grain, the extension of the spherical grain boundary is found to decrease linearly over time in agreement with the classical theory of grain growth and recent atomistic investigations. It is shown that the results obtained for a system with bcc symmetry agree very well with existing results, validating the methodology. Furthermore, fully original results are shown for fcc lattice symmetry, revealing the generality of the reported observations.

Valence-Dependent Belief Updating: Computational Validation.

PubMed

Kuzmanovic, Bojana; Rigoux, Lionel

2017-01-01

learning was superior to the Bayesian approach. The computational validation of valence-dependent belief updating represents a novel support for a genuine optimism bias in human belief formation. Moreover, the precise control of relevant cognitive variables justifies the conclusion that the motivation to adopt the most favorable self-referential conclusions biases human judgments.

Valence-Dependent Belief Updating: Computational Validation

PubMed Central

Kuzmanovic, Bojana; Rigoux, Lionel

2017-01-01

learning was superior to the Bayesian approach. The computational validation of valence-dependent belief updating represents a novel support for a genuine optimism bias in human belief formation. Moreover, the precise control of relevant cognitive variables justifies the conclusion that the motivation to adopt the most favorable self-referential conclusions biases human judgments. PMID:28706499

Protocols for efficient simulations of long-time protein dynamics using coarse-grained CABS model.

PubMed

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2014-01-01

Coarse-grained (CG) modeling is a well-acknowledged simulation approach for getting insight into long-time scale protein folding events at reasonable computational cost. Depending on the design of a CG model, the simulation protocols vary from highly case-specific-requiring user-defined assumptions about the folding scenario-to more sophisticated blind prediction methods for which only a protein sequence is required. Here we describe the framework protocol for the simulations of long-term dynamics of globular proteins, with the use of the CABS CG protein model and sequence data. The simulations can start from a random or a selected (e.g., native) structure. The described protocol has been validated using experimental data for protein folding model systems-the prediction results agreed well with the experimental results.

Experimental Phase Functions of Millimeter-sized Cosmic Dust Grains

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

Muñoz, O.; Moreno, F.; Guirado, D.

We present the experimental phase functions of three types of millimeter-sized dust grains consisting of enstatite, quartz, and volcanic material from Mount Etna, respectively. The three grains present similar sizes but different absorbing properties. The measurements are performed at 527 nm covering the scattering angle range from 3° to 170°. The measured phase functions show two well-defined regions: (i) soft forward peaks and (ii) a continuous increase with the scattering angle at side- and back-scattering regions. This behavior at side- and back-scattering regions is in agreement with the observed phase functions of the Fomalhaut and HR 4796A dust rings. Furthermore » computations and measurements (including polarization) for millimeter-sized grains are needed to draw some conclusions about the fluffy or compact structure of the dust grains.« less

Hurricane Sandy Economic Impacts Assessment: A Computable General Equilibrium Approach and Validation

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

Boero, Riccardo; Edwards, Brian Keith

Economists use computable general equilibrium (CGE) models to assess how economies react and self-organize after changes in policies, technology, and other exogenous shocks. CGE models are equation-based, empirically calibrated, and inspired by Neoclassical economic theory. The focus of this work was to validate the National Infrastructure Simulation and Analysis Center (NISAC) CGE model and apply it to the problem of assessing the economic impacts of severe events. We used the 2012 Hurricane Sandy event as our validation case. In particular, this work first introduces the model and then describes the validation approach and the empirical data available for studying themore » event of focus. Shocks to the model are then formalized and applied. Finally, model results and limitations are presented and discussed, pointing out both the model degree of accuracy and the assessed total damage caused by Hurricane Sandy.« less

STOCK: Structure mapper and online coarse-graining kit for molecular simulations

DOE PAGES

Bevc, Staš; Junghans, Christoph; Praprotnik, Matej

2015-03-15

We present a web toolkit STructure mapper and Online Coarse-graining Kit for setting up coarse-grained molecular simulations. The kit consists of two tools: structure mapping and Boltzmann inversion tools. The aim of the first tool is to define a molecular mapping from high, e.g. all-atom, to low, i.e. coarse-grained, resolution. Using a graphical user interface it generates input files, which are compatible with standard coarse-graining packages, e.g. VOTCA and DL_CGMAP. Our second tool generates effective potentials for coarse-grained simulations preserving the structural properties, e.g. radial distribution functions, of the underlying higher resolution model. The required distribution functions can be providedmore » by any simulation package. Simulations are performed on a local machine and only the distributions are uploaded to the server. The applicability of the toolkit is validated by mapping atomistic pentane and polyalanine molecules to a coarse-grained representation. Effective potentials are derived for systems of TIP3P (transferable intermolecular potential 3 point) water molecules and salt solution. The presented coarse-graining web toolkit is available at http://stock.cmm.ki.si.« less

Model reduction for agent-based social simulation: coarse-graining a civil violence model.

PubMed

Zou, Yu; Fonoberov, Vladimir A; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

Model reduction for agent-based social simulation: Coarse-graining a civil violence model

NASA Astrophysics Data System (ADS)

Zou, Yu; Fonoberov, Vladimir A.; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G.

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

Computational design and experimental validation of new thermal barrier systems

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

Guo, Shengmin

2015-03-31

The focus of this project is on the development of a reliable and efficient ab initio based computational high temperature material design method which can be used to assist the Thermal Barrier Coating (TBC) bond-coat and top-coat design. Experimental evaluations on the new TBCs are conducted to confirm the new TBCs’ properties. Southern University is the subcontractor on this project with a focus on the computational simulation method development. We have performed ab initio density functional theory (DFT) method and molecular dynamics simulation on screening the top coats and bond coats for gas turbine thermal barrier coating design and validationmore » applications. For experimental validations, our focus is on the hot corrosion performance of different TBC systems. For example, for one of the top coatings studied, we examined the thermal stability of TaZr 2.75O 8 and confirmed it’s hot corrosion performance.« less

Grain shape influence on semiconducting metal oxide based gas sensor performance: modeling versus experiment.

PubMed

Rebholz, Julia; Bonanati, Peter; Weimar, Udo; Barsan, Nicolae

2014-06-01

A model for sensing with semiconducting metal oxide (SMOX)-based gas sensors was developed which takes the effect of the shape of the grains in the sensing layers into account. Its validity is limited to materials in which the grains of the SMOX sensing layer are large enough to have an undepleted bulk region (large grains). This means that in all experimental conditions, the SMOX properties ensure that the influence of surface phenomena is not extended to the whole grain. The model takes the surface chemistry and its impact on the electrical properties of the sensing material into consideration. In this way, it relates the sensor signal--defined as the relative change of the sensor's conductance--directly to the concentration of the target gas and also exhibits meaningful chemical parameters, such as the type of reactive oxygen species, the reaction constants, and the concentration of adsorption sites. The validity of the model is confirmed experimentally by applying it to data gathered by measuring homemade sensors in relevant conditions.

Microstructures and Grain Refinement of Additive-Manufactured Ti- xW Alloys

NASA Astrophysics Data System (ADS)

Mendoza, Michael Y.; Samimi, Peyman; Brice, David A.; Martin, Brian W.; Rolchigo, Matt R.; LeSar, Richard; Collins, Peter C.

2017-07-01

It is necessary to better understand the composition-processing-microstructure relationships that exist for materials produced by additive manufacturing. To this end, Laser Engineered Net Shaping (LENS™), a type of additive manufacturing, was used to produce a compositionally graded titanium binary model alloy system (Ti- xW specimen (0 ≤ x ≤ 30 wt pct), so that relationships could be made between composition, processing, and the prior beta grain size. Importantly, the thermophysical properties of the Ti- xW, specifically its supercooling parameter ( P) and growth restriction factor ( Q), are such that grain refinement is expected and was observed. The systematic, combinatorial study of this binary system provides an opportunity to assess the mechanisms by which grain refinement occurs in Ti-based alloys in general, and for additive manufacturing in particular. The operating mechanisms that govern the relationship between composition and grain size are interpreted using a model originally developed for aluminum and magnesium alloys and subsequently applied for titanium alloys. The prior beta grain factor observed and the interpretations of their correlations indicate that tungsten is a good grain refiner and such models are valid to explain the grain-refinement process. By extension, other binary elements or higher order alloy systems with similar thermophysical properties should exhibit similar grain refinement.

Modeling of Receptor Tyrosine Kinase Signaling: Computational and Experimental Protocols.

PubMed

Fey, Dirk; Aksamitiene, Edita; Kiyatkin, Anatoly; Kholodenko, Boris N

2017-01-01

The advent of systems biology has convincingly demonstrated that the integration of experiments and dynamic modelling is a powerful approach to understand the cellular network biology. Here we present experimental and computational protocols that are necessary for applying this integrative approach to the quantitative studies of receptor tyrosine kinase (RTK) signaling networks. Signaling by RTKs controls multiple cellular processes, including the regulation of cell survival, motility, proliferation, differentiation, glucose metabolism, and apoptosis. We describe methods of model building and training on experimentally obtained quantitative datasets, as well as experimental methods of obtaining quantitative dose-response and temporal dependencies of protein phosphorylation and activities. The presented methods make possible (1) both the fine-grained modeling of complex signaling dynamics and identification of salient, course-grained network structures (such as feedback loops) that bring about intricate dynamics, and (2) experimental validation of dynamic models.

Validation of NASA Thermal Ice Protection Computer Codes. Part 3; The Validation of Antice

NASA Technical Reports Server (NTRS)

Al-Khalil, Kamel M.; Horvath, Charles; Miller, Dean R.; Wright, William B.

2001-01-01

An experimental program was generated by the Icing Technology Branch at NASA Glenn Research Center to validate two ice protection simulation codes: (1) LEWICE/Thermal for transient electrothermal de-icing and anti-icing simulations, and (2) ANTICE for steady state hot gas and electrothermal anti-icing simulations. An electrothermal ice protection system was designed and constructed integral to a 36 inch chord NACA0012 airfoil. The model was fully instrumented with thermo-couples, RTD'S, and heat flux gages. Tests were conducted at several icing environmental conditions during a two week period at the NASA Glenn Icing Research Tunnel. Experimental results of running-wet and evaporative cases were compared to the ANTICE computer code predictions and are presented in this paper.

Measuring Snow Grain Size with the Near-Infrared Emitting Reflectance Dome (NERD)

NASA Astrophysics Data System (ADS)

Schneider, A. M.; Flanner, M.

2014-12-01

Because of its high visible albedo, snow plays a large role in Earth's surface energy balance. This role is a subject of intense study, but due to the wide range of snow albedo, variations in the characteristics of snow grains can introduce radiative feedbacks in a snow pack. Snow grain size, for example, is one property which directly affects a snow pack's absorption spectrum. Previous studies model and observe this spectrum, but potential feedbacks induced by these variations are largely unknown. Here, we implement a simple and inexpensive technique to measure snow grain size in an instrument we call the Near-infrared Emitting Reflectance Dome (NERD). A small black styrene dome (~17cm diameter), fitted with two narrowband light-emitting diodes (LEDs) centered around 1300nm and 1550nm and three near-infrared reverse-biased photodiodes, is placed over the snow surface enabling a multi-spectral measurement of the hemispheric directional reflectance factor (HDRF). We illuminate the snow at each wavelength, measure directional reflectance, and infer grain size from the difference in HDRFs measured on the same snow crystals at fixed viewing angles. We validate measurements from the NERD using two different reflectance standards, materials designed to be near perfect Lambertian reflectors, having known, constant reflectances (~99% and ~55%) across a wide range of wavelengths. Using a 3D Monte Carlo model simulating photon pathways through a pack of spherical snow grains, we calculate the difference in HDRFs at 1300nm and 1550nm to predict the calibration curve for a wide range of grain sizes. This theoretically derived curve gives a relationship between effective radius and the difference in HDRFs and allows us to approximate grain sizes using the NERD in just a few seconds. Further calibration requires knowledge of truth values attainable using a previously validated instrument or measurements from an inter-comparison workshop.

Cloud computing and validation of expandable in silico livers

PubMed Central

2010-01-01

Background In Silico Livers (ISLs) are works in progress. They are used to challenge multilevel, multi-attribute, mechanistic hypotheses about the hepatic disposition of xenobiotics coupled with hepatic responses. To enhance ISL-to-liver mappings, we added discrete time metabolism, biliary elimination, and bolus dosing features to a previously validated ISL and initiated re-validated experiments that required scaling experiments to use more simulated lobules than previously, more than could be achieved using the local cluster technology. Rather than dramatically increasing the size of our local cluster we undertook the re-validation experiments using the Amazon EC2 cloud platform. So doing required demonstrating the efficacy of scaling a simulation to use more cluster nodes and assessing the scientific equivalence of local cluster validation experiments with those executed using the cloud platform. Results The local cluster technology was duplicated in the Amazon EC2 cloud platform. Synthetic modeling protocols were followed to identify a successful parameterization. Experiment sample sizes (number of simulated lobules) on both platforms were 49, 70, 84, and 152 (cloud only). Experimental indistinguishability was demonstrated for ISL outflow profiles of diltiazem using both platforms for experiments consisting of 84 or more samples. The process was analogous to demonstration of results equivalency from two different wet-labs. Conclusions The results provide additional evidence that disposition simulations using ISLs can cover the behavior space of liver experiments in distinct experimental contexts (there is in silico-to-wet-lab phenotype similarity). The scientific value of experimenting with multiscale biomedical models has been limited to research groups with access to computer clusters. The availability of cloud technology coupled with the evidence of scientific equivalency has lowered the barrier and will greatly facilitate model sharing as well as provide

Cloud computing and validation of expandable in silico livers.

PubMed

Ropella, Glen E P; Hunt, C Anthony

2010-12-03

In Silico Livers (ISLs) are works in progress. They are used to challenge multilevel, multi-attribute, mechanistic hypotheses about the hepatic disposition of xenobiotics coupled with hepatic responses. To enhance ISL-to-liver mappings, we added discrete time metabolism, biliary elimination, and bolus dosing features to a previously validated ISL and initiated re-validated experiments that required scaling experiments to use more simulated lobules than previously, more than could be achieved using the local cluster technology. Rather than dramatically increasing the size of our local cluster we undertook the re-validation experiments using the Amazon EC2 cloud platform. So doing required demonstrating the efficacy of scaling a simulation to use more cluster nodes and assessing the scientific equivalence of local cluster validation experiments with those executed using the cloud platform. The local cluster technology was duplicated in the Amazon EC2 cloud platform. Synthetic modeling protocols were followed to identify a successful parameterization. Experiment sample sizes (number of simulated lobules) on both platforms were 49, 70, 84, and 152 (cloud only). Experimental indistinguishability was demonstrated for ISL outflow profiles of diltiazem using both platforms for experiments consisting of 84 or more samples. The process was analogous to demonstration of results equivalency from two different wet-labs. The results provide additional evidence that disposition simulations using ISLs can cover the behavior space of liver experiments in distinct experimental contexts (there is in silico-to-wet-lab phenotype similarity). The scientific value of experimenting with multiscale biomedical models has been limited to research groups with access to computer clusters. The availability of cloud technology coupled with the evidence of scientific equivalency has lowered the barrier and will greatly facilitate model sharing as well as provide straightforward tools for scaling

A highly efficient 3D level-set grain growth algorithm tailored for ccNUMA architecture

NASA Astrophysics Data System (ADS)

Mießen, C.; Velinov, N.; Gottstein, G.; Barrales-Mora, L. A.

2017-12-01

A highly efficient simulation model for 2D and 3D grain growth was developed based on the level-set method. The model introduces modern computational concepts to achieve excellent performance on parallel computer architectures. Strong scalability was measured on cache-coherent non-uniform memory access (ccNUMA) architectures. To achieve this, the proposed approach considers the application of local level-set functions at the grain level. Ideal and non-ideal grain growth was simulated in 3D with the objective to study the evolution of statistical representative volume elements in polycrystals. In addition, microstructure evolution in an anisotropic magnetic material affected by an external magnetic field was simulated.

Genome wide association mapping for grain shape traits in indica rice.

PubMed

Feng, Yue; Lu, Qing; Zhai, Rongrong; Zhang, Mengchen; Xu, Qun; Yang, Yaolong; Wang, Shan; Yuan, Xiaoping; Yu, Hanyong; Wang, Yiping; Wei, Xinghua

2016-10-01

Using genome-wide association mapping, 47 SNPs within 27 significant loci were identified for four grain shape traits, and 424 candidate genes were predicted from public database. Grain shape is a key determinant of grain yield and quality in rice (Oryza sativa L.). However, our knowledge of genes controlling rice grain shape remains limited. Genome-wide association mapping based on linkage disequilibrium (LD) has recently emerged as an effective approach for identifying genes or quantitative trait loci (QTL) underlying complex traits in plants. In this study, association mapping based on 5291 single nucleotide polymorphisms (SNPs) was conducted to identify significant loci associated with grain shape traits in a global collection of 469 diverse rice accessions. A total of 47 SNPs were located in 27 significant loci for four grain traits, and explained ~44.93-65.90 % of the phenotypic variation for each trait. In total, 424 candidate genes within a 200 kb extension region (±100 kb of each locus) of these loci were predicted. Of them, the cloned genes GS3 and qSW5 showed very strong effects on grain length and grain width in our study. Comparing with previously reported QTLs for grain shape traits, we found 11 novel loci, including 3, 3, 2 and 3 loci for grain length, grain width, grain length-width ratio and thousand grain weight, respectively. Validation of these new loci would be performed in the future studies. These results revealed that besides GS3 and qSW5, multiple novel loci and mechanisms were involved in determining rice grain shape. These findings provided valuable information for understanding of the genetic control of grain shape and molecular marker assistant selection (MAS) breeding in rice.

High-resolution computational algorithms for simulating offshore wind turbines and farms: Model development and validation

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

Calderer, Antoni; Yang, Xiaolei; Angelidis, Dionysios

2015-10-30

The present project involves the development of modeling and analysis design tools for assessing offshore wind turbine technologies. The computational tools developed herein are able to resolve the effects of the coupled interaction of atmospheric turbulence and ocean waves on aerodynamic performance and structural stability and reliability of offshore wind turbines and farms. Laboratory scale experiments have been carried out to derive data sets for validating the computational models.

Meso-scale anisotropic hydrogen segregation near grain-boundaries in polycrystalline nickel characterized by EBSD/SIMS

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

Oudriss, A.; Le Guernic, Solenne; Wang, Zhaoying

2016-02-15

To study anisotropic hydrogen segregation and diffusion in nickel polycrystalline, Secondary Ion Mass Spectrometry (SIMS) and Electron Back Scattered Diffraction (EBSD) are integrated to investigate hydrogen distribution around grain boundaries. Hydrogen distribution in pre-charged samples were correlated with grain boundary character by integrating high-resolution grain microstructure from EBSD inverse pole figure map and low-resolution hydrogen concentration profile map from SIMS. This multimodal imaging instrumentation shows that grain boundaries in nickel can be categorized into two families based on behavior of hydrogen distribution crossing grain boundary: the first one includes random grain boundaries with fast hydrogen diffusivity, showing a sharp gapmore » for hydrogen concentration profile cross the grain boundaries. The second family are special Σ3n grain boundaries with low hydrogen diffusivity, showing a smooth gradient of hydrogen concentration cross the grain boundary. Heterogeneous hydrogen distributions due to grain boundary family revealed by SIMS/EBSD on mesoscale further validate the recent hydrogen permeation data and anisotropic ab-initio calculations in nanoscale. The results highlight the fact that grain boundaries character impacts hydrogen distribution significantly.« less

Determination and controlling of grain structure of metals after laser incidence: Theoretical approach

PubMed Central

Dezfoli, Amir Reza Ansari; Hwang, Weng-Sing; Huang, Wei-Chin; Tsai, Tsung-Wen

2017-01-01

There are serious questions about the grain structure of metals after laser melting and the ways that it can be controlled. In this regard, the current paper explains the grain structure of metals after laser melting using a new model based on combination of 3D finite element (FE) and cellular automaton (CA) models validated by experimental observation. Competitive grain growth, relation between heat flows and grain orientation and the effect of laser scanning speed on final micro structure are discussed with details. Grains structure after laser melting is founded to be columnar with a tilt angle toward the direction of the laser movement. Furthermore, this investigation shows that the grain orientation is a function of conduction heat flux at molten pool boundary. Moreover, using the secondary laser heat source (SLHS) as a new approach to control the grain structure during the laser melting is presented. The results proved that the grain structure can be controlled and improved significantly using SLHS. Using SLHS, the grain orientation and uniformity can be change easily. In fact, this method can help us to produce materials with different local mechanical properties during laser processing according to their application requirements. PMID:28134347

Development and Validation of a Computational Model for Androgen Receptor Activity

PubMed Central

2016-01-01

Testing thousands of chemicals to identify potential androgen receptor (AR) agonists or antagonists would cost millions of dollars and take decades to complete using current validated methods. High-throughput in vitro screening (HTS) and computational toxicology approaches can more rapidly and inexpensively identify potential androgen-active chemicals. We integrated 11 HTS ToxCast/Tox21 in vitro assays into a computational network model to distinguish true AR pathway activity from technology-specific assay interference. The in vitro HTS assays probed perturbations of the AR pathway at multiple points (receptor binding, coregulator recruitment, gene transcription, and protein production) and multiple cell types. Confirmatory in vitro antagonist assay data and cytotoxicity information were used as additional flags for potential nonspecific activity. Validating such alternative testing strategies requires high-quality reference data. We compiled 158 putative androgen-active and -inactive chemicals from a combination of international test method validation efforts and semiautomated systematic literature reviews. Detailed in vitro assay information and results were compiled into a single database using a standardized ontology. Reference chemical concentrations that activated or inhibited AR pathway activity were identified to establish a range of potencies with reproducible reference chemical results. Comparison with existing Tier 1 AR binding data from the U.S. EPA Endocrine Disruptor Screening Program revealed that the model identified binders at relevant test concentrations (<100 μM) and was more sensitive to antagonist activity. The AR pathway model based on the ToxCast/Tox21 assays had balanced accuracies of 95.2% for agonist (n = 29) and 97.5% for antagonist (n = 28) reference chemicals. Out of 1855 chemicals screened in the AR pathway model, 220 chemicals demonstrated AR agonist or antagonist activity and an additional 174 chemicals were predicted to have

In situ grain fracture mechanics during uniaxial compaction of granular solids

NASA Astrophysics Data System (ADS)

Hurley, R. C.; Lind, J.; Pagan, D. C.; Akin, M. C.; Herbold, E. B.

2018-03-01

Grain fracture and crushing are known to influence the macroscopic mechanical behavior of granular materials and be influenced by factors such as grain composition, morphology, and microstructure. In this paper, we investigate grain fracture and crushing by combining synchrotron x-ray computed tomography and three-dimensional x-ray diffraction to study two granular samples undergoing uniaxial compaction. Our measurements provide details of grain kinematics, contacts, average intra-granular stresses, inter-particle forces, and intra-grain crystal and fracture plane orientations. Our analyses elucidate the complex nature of fracture and crushing, showing that: (1) the average stress states of grains prior to fracture vary widely in their relation to global and local trends; (2) fractured grains experience inter-particle forces and stored energies that are statistically higher than intact grains prior to fracture; (3) fracture plane orientations are primarily controlled by average intra-granular stress and contact fabric rather than the orientation of the crystal lattice; (4) the creation of new surfaces during fracture accounts for a very small portion of the energy dissipated during compaction; (5) mixing brittle and ductile grain materials alters the grain-scale fracture response. The results highlight an application of combined x-ray measurements for non-destructive in situ analysis of granular solids and provide details about grain fracture that have important implications for theory and modeling.

Validation of an Improved Computer-Assisted Technique for Mining Free-Text Electronic Medical Records

PubMed Central

Marshall, John F; Parkin, Tim

2017-01-01

Background The use of electronic medical records (EMRs) offers opportunity for clinical epidemiological research. With large EMR databases, automated analysis processes are necessary but require thorough validation before they can be routinely used. Objective The aim of this study was to validate a computer-assisted technique using commercially available content analysis software (SimStat-WordStat v.6 (SS/WS), Provalis Research) for mining free-text EMRs. Methods The dataset used for the validation process included life-long EMRs from 335 patients (17,563 rows of data), selected at random from a larger dataset (141,543 patients, ~2.6 million rows of data) and obtained from 10 equine veterinary practices in the United Kingdom. The ability of the computer-assisted technique to detect rows of data (cases) of colic, renal failure, right dorsal colitis, and non-steroidal anti-inflammatory drug (NSAID) use in the population was compared with manual classification. The first step of the computer-assisted analysis process was the definition of inclusion dictionaries to identify cases, including terms identifying a condition of interest. Words in inclusion dictionaries were selected from the list of all words in the dataset obtained in SS/WS. The second step consisted of defining an exclusion dictionary, including combinations of words to remove cases erroneously classified by the inclusion dictionary alone. The third step was the definition of a reinclusion dictionary to reinclude cases that had been erroneously classified by the exclusion dictionary. Finally, cases obtained by the exclusion dictionary were removed from cases obtained by the inclusion dictionary, and cases from the reinclusion dictionary were subsequently reincluded using Rv3.0.2 (R Foundation for Statistical Computing, Vienna, Austria). Manual analysis was performed as a separate process by a single experienced clinician reading through the dataset once and classifying each row of data based on the

Validation of a computer case definition for sudden cardiac death in opioid users.

PubMed

Kawai, Vivian K; Murray, Katherine T; Stein, C Michael; Cooper, William O; Graham, David J; Hall, Kathi; Ray, Wayne A

2012-08-31

To facilitate the use of automated databases for studies of sudden cardiac death, we previously developed a computerized case definition that had a positive predictive value between 86% and 88%. However, the definition has not been specifically validated for prescription opioid users, for whom out-of-hospital overdose deaths may be difficult to distinguish from sudden cardiac death. We assembled a cohort of persons 30-74 years of age prescribed propoxyphene or hydrocodone who had no life-threatening non-cardiovascular illness, diagnosed drug abuse, residence in a nursing home in the past year, or hospital stay within the past 30 days. Medical records were sought for a sample of 140 cohort deaths within 30 days of a prescription fill meeting the computer case definition. Of the 140 sampled deaths, 81 were adjudicated; 73 (90%) were sudden cardiac deaths. Two deaths had possible opioid overdose; after removing these two the positive predictive value was 88%. These findings are consistent with our previous validation studies and suggest the computer case definition of sudden cardiac death is a useful tool for pharmacoepidemiologic studies of opioid analgesics.

Significance of grain sliding mechanisms for ductile deformation of rocks

NASA Astrophysics Data System (ADS)

Dimanov, A.; Bourcier, M.; Gaye, A.; Héripré, E.; Bornert, M.; Raphanel, J.; Ludwig, W.

2013-12-01

Ductile shear zones at depth present polyphase and heterogeneous rocks and multi-scale strain localization patterns. Most strain concentrates in ultramylonitic layers, which exhibit microstructural signatures of several concomitant deformation mechanisms. The latter are either active in volume (dislocation creep), or in the vicinity and along interfaces (grain sliding and solution mass transfer). Because their chronology of appearance and interactions are unclear, inference of the overall rheology seems illusory. We have therefore characterized over a decade the rheology of synthetic lower crustal materials with different compositions and fluid contents, and for various microstructures. Non-Newtonian flow clearly related to dominant dislocation creep. Conversely, Newtonian behavior involved grain sliding mechanisms, but crystal plasticity could be identified as well. In order to clarify the respective roles of these mechanisms we underwent a multi-scale investigation of the ductile deformation of rock analog synthetic halite with controlled microstructures. The mechanical tests were combined with in-situ optical microscopy, scanning electron microscopy and X ray computed tomography, allowing for digital image correlation (DIC) techniques and retrieval of full strain field. Crystal plasticity dominated, as evidenced by physical slip lines and DIC computed slip bands. Crystal orientation mapping allowed to identify strongly active easy glide {110} <110> systems. But, all other slip systems were observed as well, and especially near interfaces, where their activity is necessary to accommodate for the plastic strain incompatibilities between neighboring grains. We also evidenced grain boundary sliding (GBS), which clearly occurred as a secondary, but necessary, accommodation mechanism. The DIC technique allowed the quantification of the relative contribution of each mechanism. The amount of GBS clearly increased with decreasing grain size. Finite element (FE) modeling

Carpel size, grain filling, and morphology determine individual grain weight in wheat

PubMed Central

Xie, Quan; Mayes, Sean; Sparkes, Debbie L.

2015-01-01

Individual grain weight is a major yield component in wheat. To provide a comprehensive understanding of grain weight determination, the carpel size at anthesis, grain dry matter accumulation, grain water uptake and loss, grain morphological expansion, and final grain weight at different positions within spikelets were investigated in a recombinant inbred line mapping population of bread wheat (Triticum aestivum L.)×spelt (Triticum spelta L.). Carpel size, grain dry matter and water accumulation, and grain dimensions interacted strongly with each other. Furthermore, larger carpels, a faster grain filling rate, earlier and longer grain filling, more grain water, faster grain water absorption and loss rates, and larger grain dimensions were associated with higher grain weight. Frequent quantitative trait locus (QTL) coincidences between these traits were observed, particularly those on chromosomes 2A, 3B, 4A, 5A, 5DL, and 7B, each of which harboured 16−49 QTLs associated with >12 traits. Analysis of the allelic effects of coincident QTLs confirmed their physiological relationships, indicating that the complex but orderly grain filling processes result mainly from pleiotropy or the tight linkages of functionally related genes. After grain filling, distal grains within spikelets were smaller than basal grains, primarily due to later grain filling and a slower initial grain filling rate, followed by synchronous maturation among different grains. Distal grain weight was improved by increased assimilate availability from anthesis. These findings provide deeper insight into grain weight determination in wheat, and the high level of QTL coincidences allows simultaneous improvement of multiple grain filling traits in breeding. PMID:26246614

Mechanical behavior of nanostructured and ultrafine-grained materials under shock wave loadings. experimental data and results of computer simulation

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir

2012-03-01

Features of mechanical behavior of nanostructured and ultrafine-grained metals under quasistatic and shock wave loadings are discussed. Features of mechanical behavior of nanostructured and ultrafine grained metals over a wide range of strain rates are discussed. A constitutive model for mechanical behavior of metal alloys under shock wave loading including a grain size distribution, a precipitate hardening, and physical mechanisms of shear stress relaxation is presented. Strain rate sensitivity of the yield stress of face-centered-cubic, hexagonal close-packed metal alloys depends on grain size, whereas the Hugoniot elastic limits of ultrafine-grained copper, aluminum, and titanium alloys are close to values of coarse-grained counterparts. At quasi-static loading the yield strength and the tensile strength of titanium alloys with grain size from 300 to 500 nm are twice higher than at coarse-grained counterparts. But the spall strength of the UFG titanium alloys exceeds the value of coarse-grained counterparts only for 10 percents.

Carpel size, grain filling, and morphology determine individual grain weight in wheat.

PubMed

Xie, Quan; Mayes, Sean; Sparkes, Debbie L

2015-11-01

Individual grain weight is a major yield component in wheat. To provide a comprehensive understanding of grain weight determination, the carpel size at anthesis, grain dry matter accumulation, grain water uptake and loss, grain morphological expansion, and final grain weight at different positions within spikelets were investigated in a recombinant inbred line mapping population of bread wheat (Triticum aestivum L.)×spelt (Triticum spelta L.). Carpel size, grain dry matter and water accumulation, and grain dimensions interacted strongly with each other. Furthermore, larger carpels, a faster grain filling rate, earlier and longer grain filling, more grain water, faster grain water absorption and loss rates, and larger grain dimensions were associated with higher grain weight. Frequent quantitative trait locus (QTL) coincidences between these traits were observed, particularly those on chromosomes 2A, 3B, 4A, 5A, 5DL, and 7B, each of which harboured 16-49 QTLs associated with >12 traits. Analysis of the allelic effects of coincident QTLs confirmed their physiological relationships, indicating that the complex but orderly grain filling processes result mainly from pleiotropy or the tight linkages of functionally related genes. After grain filling, distal grains within spikelets were smaller than basal grains, primarily due to later grain filling and a slower initial grain filling rate, followed by synchronous maturation among different grains. Distal grain weight was improved by increased assimilate availability from anthesis. These findings provide deeper insight into grain weight determination in wheat, and the high level of QTL coincidences allows simultaneous improvement of multiple grain filling traits in breeding. © The Author 2015. Published by Oxford University Press on behalf of the Society for Experimental Biology.

Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation

NASA Astrophysics Data System (ADS)

Zeidman, Benjamin D.; Lu, Ning; Wu, David T.

2016-05-01

The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres and a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images.

Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation

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

Zeidman, Benjamin D.; Lu, Ning; Wu, David T., E-mail: dwu@mines.edu

2016-05-07

The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres andmore » a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images.« less

Computational Fluid Dynamics Modeling of the Human Pulmonary Arteries with Experimental Validation.

PubMed

Bordones, Alifer D; Leroux, Matthew; Kheyfets, Vitaly O; Wu, Yu-An; Chen, Chia-Yuan; Finol, Ender A

2018-05-21

Pulmonary hypertension (PH) is a chronic progressive disease characterized by elevated pulmonary arterial pressure, caused by an increase in pulmonary arterial impedance. Computational fluid dynamics (CFD) can be used to identify metrics representative of the stage of PH disease. However, experimental validation of CFD models is often not pursued due to the geometric complexity of the model or uncertainties in the reproduction of the required flow conditions. The goal of this work is to validate experimentally a CFD model of a pulmonary artery phantom using a particle image velocimetry (PIV) technique. Rapid prototyping was used for the construction of the patient-specific pulmonary geometry, derived from chest computed tomography angiography images. CFD simulations were performed with the pulmonary model with a Reynolds number matching those of the experiments. Flow rates, the velocity field, and shear stress distributions obtained with the CFD simulations were compared to their counterparts from the PIV flow visualization experiments. Computationally predicted flow rates were within 1% of the experimental measurements for three of the four branches of the CFD model. The mean velocities in four transversal planes of study were within 5.9 to 13.1% of the experimental mean velocities. Shear stresses were qualitatively similar between the two methods with some discrepancies in the regions of high velocity gradients. The fluid flow differences between the CFD model and the PIV phantom are attributed to experimental inaccuracies and the relative compliance of the phantom. This comparative analysis yielded valuable information on the accuracy of CFD predicted hemodynamics in pulmonary circulation models.

Infrared emission from isolated dust clouds in the presence of very small dust grains

NASA Technical Reports Server (NTRS)

Lis, Dariusz C.; Leung, Chun M.

1991-01-01

Models of the effects of small grain-generated temperature fluctuations on the IR spectrum and surface brightness of externally heated interstellar dust clouds are presently constructed on the basis of a continuum radiation transport computer code which encompasses the transient heating of small dust grains. The models assume a constant fractional abundance of large and small grains throughout the given cloud. A comparison of model results with IRAS observations indicates that the observed 12-25 micron band emissions are associated with about 10-A radius grains, while the 60-100 micron emission is primarily due to large grains which are heated under the equilibrium conditions.

A continuum theory of grain size evolution and damage

NASA Astrophysics Data System (ADS)

Ricard, Y.; Bercovici, D.

2009-01-01

Lithospheric shear localization, as occurs in the formation of tectonic plate boundaries, is often associated with diminished grain size (e.g., mylonites). Grain size reduction is typically attributed to dynamic recrystallization; however, theoretical models of shear localization arising from this hypothesis are problematic because (1) they require the simultaneous action of two creep mechanisms (diffusion and dislocation creep) that occur in different deformation regimes (i.e., in grain size stress space) and (2) the grain growth ("healing") laws employed by these models are derived from normal grain growth or coarsening theory, which are valid in the absence of deformation, although the shear localization setting itself requires deformation. Here we present a new first principles grained-continuum theory, which accounts for both coarsening and damage-induced grain size reduction in a monomineralic assemblage undergoing irrecoverable deformation. Damage per se is the generic process for generation of microcracks, defects, dislocations (including recrystallization), subgrains, nuclei, and cataclastic breakdown of grains. The theory contains coupled macroscopic continuum mechanical and grain-scale statistical components. The continuum level of the theory considers standard mass, momentum, and energy conservation, as well as entropy production, on a statistically averaged grained continuum. The grain-scale element of the theory describes both the evolution of the grain size distribution and mechanisms for both continuous grain growth and discontinuous grain fracture and coalescence. The continuous and discontinuous processes of grain size variation are prescribed by nonequilibrium thermodynamics (in particular, the treatment of entropy production provides the phenomenological laws for grain growth and reduction); grain size evolution thus incorporates the free energy differences between grains, including both grain boundary surface energy (which controls coarsening

De novo inference of protein function from coarse-grained dynamics.

PubMed

Bhadra, Pratiti; Pal, Debnath

2014-10-01

Inference of molecular function of proteins is the fundamental task in the quest for understanding cellular processes. The task is getting increasingly difficult with thousands of new proteins discovered each day. The difficulty arises primarily due to lack of high-throughput experimental technique for assessing protein molecular function, a lacunae that computational approaches are trying hard to fill. The latter too faces a major bottleneck in absence of clear evidence based on evolutionary information. Here we propose a de novo approach to annotate protein molecular function through structural dynamics match for a pair of segments from two dissimilar proteins, which may share even <10% sequence identity. To screen these matches, corresponding 1 µs coarse-grained (CG) molecular dynamics trajectories were used to compute normalized root-mean-square-fluctuation graphs and select mobile segments, which were, thereafter, matched for all pairs using unweighted three-dimensional autocorrelation vectors. Our in-house custom-built forcefield (FF), extensively validated against dynamics information obtained from experimental nuclear magnetic resonance data, was specifically used to generate the CG dynamics trajectories. The test for correspondence of dynamics-signature of protein segments and function revealed 87% true positive rate and 93.5% true negative rate, on a dataset of 60 experimentally validated proteins, including moonlighting proteins and those with novel functional motifs. A random test against 315 unique fold/function proteins for a negative test gave >99% true recall. A blind prediction on a novel protein appears consistent with additional evidences retrieved therein. This is the first proof-of-principle of generalized use of structural dynamics for inferring protein molecular function leveraging our custom-made CG FF, useful to all. © 2014 Wiley Periodicals, Inc.

Structures and transitions in tungsten grain boundaries

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

Frolov, T.; Zhu, Q.; Marian, J.

2017-02-07

The objective of this study is to develop a computational methodology to predict structure, energies of tungsten grain boundaries as a function of misorientation and inclination. The energies and the mobilities are the necessary input for thermomechanical model of recrystallization of tungsten for magnetic fusion applications being developed by the Marian Group at UCLA.

Prevalence of IgE antibodies to grain and grain dust in grain elevator workers

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

Lewis, D.M.; Romeo, P.A.; Olenchock, S.A.

1986-04-01

IgE-mediated allergic reactions have been postulated to contribute to respiratory reactions seen in workers exposed to grain dusts. In an attempt better to define the prevalence of IgE antibodies in workers exposed to grain dusts, we performed the radioallergosorbent test (RAST) on worker sera using both commercial allergens prepared from grain and worksite allergens prepared from grain dust samples collected at the worksite. We found that the two types of reagents identified different populations with respect to the specificity of IgE antibodies present. The RAST assay performed using worksite allergens correlated well with skin test procedures. These results may allowmore » us to gain better understanding of allergy associated with grain dust exposure, and document the utility of the RAST assay in assessment of occupational allergies.« less

Prevalence of IgE antibodies to grain and grain dust in grain elevator workers.

PubMed Central

Lewis, D M; Romeo, P A; Olenchock, S A

1986-01-01

IgE-mediated allergic reactions have been postulated to contribute to respiratory reactions seen in workers exposed to grain dusts. In an attempt better to define the prevalence of IgE antibodies in workers exposed to grain dusts, we performed the radioallergosorbent test (RAST) on worker sera using both commercial allergens prepared from grain and worksite allergens prepared from grain dust samples collected at the worksite. We found that the two types of reagents identified different populations with respect to the specificity of IgE antibodies present. The RAST assay performed using worksite allergens correlated well with skin test procedures. These results may allow us to gain better understanding of allergy associated with grain dust exposure, and document the utility of the RAST assay in assessment of occupational allergies. PMID:3709478

Face and construct validity of a computer-based virtual reality simulator for ERCP.

PubMed

Bittner, James G; Mellinger, John D; Imam, Toufic; Schade, Robert R; Macfadyen, Bruce V

2010-02-01

Currently, little evidence supports computer-based simulation for ERCP training. To determine face and construct validity of a computer-based simulator for ERCP and assess its perceived utility as a training tool. Novice and expert endoscopists completed 2 simulated ERCP cases by using the GI Mentor II. Virtual Education and Surgical Simulation Laboratory, Medical College of Georgia. Outcomes included times to complete the procedure, reach the papilla, and use fluoroscopy; attempts to cannulate the papilla, pancreatic duct, and common bile duct; and number of contrast injections and complications. Subjects assessed simulator graphics, procedural accuracy, difficulty, haptics, overall realism, and training potential. Only when performance data from cases A and B were combined did the GI Mentor II differentiate novices and experts based on times to complete the procedure, reach the papilla, and use fluoroscopy. Across skill levels, overall opinions were similar regarding graphics (moderately realistic), accuracy (similar to clinical ERCP), difficulty (similar to clinical ERCP), overall realism (moderately realistic), and haptics. Most participants (92%) claimed that the simulator has definite training potential or should be required for training. Small sample size, single institution. The GI Mentor II demonstrated construct validity for ERCP based on select metrics. Most subjects thought that the simulated graphics, procedural accuracy, and overall realism exhibit face validity. Subjects deemed it a useful training tool. Study repetition involving more participants and cases may help confirm results and establish the simulator's ability to differentiate skill levels based on ERCP-specific metrics.

A large-grain mapping approach for multiprocessor systems through data flow model. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Kim, Hwa-Soo

1991-01-01

A large-grain level mapping method is presented of numerical oriented applications onto multiprocessor systems. The method is based on the large-grain data flow representation of the input application and it assumes a general interconnection topology of the multiprocessor system. The large-grain data flow model was used because such representation best exhibits inherited parallelism in many important applications, e.g., CFD models based on partial differential equations can be presented in large-grain data flow format, very effectively. A generalized interconnection topology of the multiprocessor architecture is considered, including such architectural issues as interprocessor communication cost, with the aim to identify the 'best matching' between the application and the multiprocessor structure. The objective is to minimize the total execution time of the input algorithm running on the target system. The mapping strategy consists of the following: (1) large-grain data flow graph generation from the input application using compilation techniques; (2) data flow graph partitioning into basic computation blocks; and (3) physical mapping onto the target multiprocessor using a priority allocation scheme for the computation blocks.

Computational study of deformation mechanisms and grain size evolution in granulites - Implications for the rheology of the lower crust

NASA Astrophysics Data System (ADS)

Maierová, Petra; Lexa, Ondrej; Jeřábek, Petr; Schulmann, Karel; Franěk, Jan

2017-05-01

Most of granulite terrains worldwide are characterized by large mean grain sizes of 1 mm or more. An important exception are the high-pressure felsic granulites in the Bohemian Massif, the European Variscan belt. There, recrystallization of original coarse-grained ternary feldspar led to formation of a fine-grained (∼100 μm) mixed matrix dominated by plagioclase and K-feldspar. This change occurred at temperatures of ∼850 °C and was probably caused by chemically induced decomposition related to slight cooling and enhanced by deformation during continental collision. The resulting microstructure shows indications of diffusion creep assisted by melt-enhanced grain-boundary sliding. Further on, minor coarsening occurred associated with deformation by dislocation creep and aggregation of mineral phases. Using a thermodynamics-based model of grain size evolution we show that stability of the fine-grained microstructure crucially depends on Zener pinning in the two-phase mineral matrix. Pinning efficiently hinders grain growth, and the small grain size that resulted from the ternary feldspar decomposition can be stable even at high temperatures. The late switch from the grain-size-sensitive creep to dislocation creep is rather difficult to explain by temperature and strain rate (or stress) changes only. However, a simple incorporation of melt solidification can successfully simulate this behavior. Alternatively, the switch and the associated grain size growth can be related to mineral phase aggregation at lower pressure-temperature conditions resulting into a decrease of pinning efficiency. This study suggests that the fine grain size of the Bohemian granulites, in contrast to the common coarse-grained type, stems from abrupt recrystallization during the high-pressure high-temperature conditions, and pinning in the fine-grained matrix. Such a process may in some cases significantly and suddenly reduce the strength of the lower continental crust and allow for its

3D CAFE modeling of grain structures: application to primary dendritic and secondary eutectic solidification

NASA Astrophysics Data System (ADS)

Carozzani, T.; Digonnet, H.; Gandin, Ch-A.

2012-01-01

A three-dimensional model is presented for the prediction of grain structures formed in casting. It is based on direct tracking of grain boundaries using a cellular automaton (CA) method. The model is fully coupled with a solution of the heat flow computed with a finite element (FE) method. Several unique capabilities are implemented including (i) the possibility to track the development of several types of grain structures, e.g. dendritic and eutectic grains, (ii) a coupling scheme that permits iterations between the FE method and the CA method, and (iii) tabulated enthalpy curves for the solid and liquid phases that offer the possibility to work with multicomponent alloys. The present CAFE model is also fully parallelized and runs on a cluster of computers. Demonstration is provided by direct comparison between simulated and recorded cooling curves for a directionally solidified aluminum-7 wt% silicon alloy.

Linking the Grain Scale to Experimental Measurements and Other Scales

NASA Astrophysics Data System (ADS)

Vogler, Tracy

2017-06-01

A number of physical processes occur at the scale of grains that can have a profound influence on the behavior of materials under shock loading. Examples include inelastic deformation, pore collapse, fracture, friction, and internal wave reflections. In some cases such as the initiation of energetics and brittle fracture, these processes can have first order effects on the behavior of materials: the emergent behavior from the grain scale is the dominant one. In other cases, many aspects of the bulk behavior can be described by a continuum description, but some details of the behavior are missed by continuum descriptions. The multi-scale model paradigm envisions flow of information from smaller scales (atomic, dislocation, etc.) to the grain or mesoscale and the up to the continuum scale. A significant challenge in this approach is the need to validate each step. For the grain scale, diagnosing behavior is challenging because of the small spatial and temporal scales involved. Spatially resolved diagnostics have begun to shed light on these processes, and, more recently, advanced light sources have started to be used to probe behavior at the grain scale. In this talk, I will discuss some interesting phenomena that occur at the grain scale in shock loading, experimental approaches to probe the grain scale, and efforts to link the grain scale to smaller and larger scales. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE.

Validity of questionnaire self‐reports on computer, mouse and keyboard usage during a four‐week period

PubMed Central

Mikkelsen, Sigurd; Vilstrup, Imogen; Lassen, Christina Funch; Kryger, Ann Isabel; Thomsen, Jane Frølund; Andersen, Johan Hviid

2007-01-01

Objective To examine the validity and potential biases in self‐reports of computer, mouse and keyboard usage times, compared with objective recordings. Methods A study population of 1211 people was asked in a questionnaire to estimate the average time they had worked with computer, mouse and keyboard during the past four working weeks. During the same period, a software program recorded these activities objectively. The study was part of a one‐year follow‐up study from 2000–1 of musculoskeletal outcomes among Danish computer workers. Results Self‐reports on computer, mouse and keyboard usage times were positively associated with objectively measured activity, but the validity was low. Self‐reports explained only between a quarter and a third of the variance of objectively measured activity, and were even lower for one measure (keyboard time). Self‐reports overestimated usage times. Overestimation was large at low levels and declined with increasing levels of objectively measured activity. Mouse usage time proportion was an exception with a near 1:1 relation. Variability in objectively measured activity, arm pain, gender and age influenced self‐reports in a systematic way, but the effects were modest and sometimes in different directions. Conclusion Self‐reported durations of computer activities are positively associated with objective measures but they are quite inaccurate. Studies using self‐reports to establish relations between computer work times and musculoskeletal pain could be biased and lead to falsely increased or decreased risk estimates. PMID:17387136

Validity of questionnaire self-reports on computer, mouse and keyboard usage during a four-week period.

PubMed

Mikkelsen, Sigurd; Vilstrup, Imogen; Lassen, Christina Funch; Kryger, Ann Isabel; Thomsen, Jane Frølund; Andersen, Johan Hviid

2007-08-01

To examine the validity and potential biases in self-reports of computer, mouse and keyboard usage times, compared with objective recordings. A study population of 1211 people was asked in a questionnaire to estimate the average time they had worked with computer, mouse and keyboard during the past four working weeks. During the same period, a software program recorded these activities objectively. The study was part of a one-year follow-up study from 2000-1 of musculoskeletal outcomes among Danish computer workers. Self-reports on computer, mouse and keyboard usage times were positively associated with objectively measured activity, but the validity was low. Self-reports explained only between a quarter and a third of the variance of objectively measured activity, and were even lower for one measure (keyboard time). Self-reports overestimated usage times. Overestimation was large at low levels and declined with increasing levels of objectively measured activity. Mouse usage time proportion was an exception with a near 1:1 relation. Variability in objectively measured activity, arm pain, gender and age influenced self-reports in a systematic way, but the effects were modest and sometimes in different directions. Self-reported durations of computer activities are positively associated with objective measures but they are quite inaccurate. Studies using self-reports to establish relations between computer work times and musculoskeletal pain could be biased and lead to falsely increased or decreased risk estimates.

Validation of an Improved Computer-Assisted Technique for Mining Free-Text Electronic Medical Records.

PubMed

Duz, Marco; Marshall, John F; Parkin, Tim

2017-06-29

The use of electronic medical records (EMRs) offers opportunity for clinical epidemiological research. With large EMR databases, automated analysis processes are necessary but require thorough validation before they can be routinely used. The aim of this study was to validate a computer-assisted technique using commercially available content analysis software (SimStat-WordStat v.6 (SS/WS), Provalis Research) for mining free-text EMRs. The dataset used for the validation process included life-long EMRs from 335 patients (17,563 rows of data), selected at random from a larger dataset (141,543 patients, ~2.6 million rows of data) and obtained from 10 equine veterinary practices in the United Kingdom. The ability of the computer-assisted technique to detect rows of data (cases) of colic, renal failure, right dorsal colitis, and non-steroidal anti-inflammatory drug (NSAID) use in the population was compared with manual classification. The first step of the computer-assisted analysis process was the definition of inclusion dictionaries to identify cases, including terms identifying a condition of interest. Words in inclusion dictionaries were selected from the list of all words in the dataset obtained in SS/WS. The second step consisted of defining an exclusion dictionary, including combinations of words to remove cases erroneously classified by the inclusion dictionary alone. The third step was the definition of a reinclusion dictionary to reinclude cases that had been erroneously classified by the exclusion dictionary. Finally, cases obtained by the exclusion dictionary were removed from cases obtained by the inclusion dictionary, and cases from the reinclusion dictionary were subsequently reincluded using Rv3.0.2 (R Foundation for Statistical Computing, Vienna, Austria). Manual analysis was performed as a separate process by a single experienced clinician reading through the dataset once and classifying each row of data based on the interpretation of the free

Simulating galactic dust grain evolution on a moving mesh

NASA Astrophysics Data System (ADS)

McKinnon, Ryan; Vogelsberger, Mark; Torrey, Paul; Marinacci, Federico; Kannan, Rahul

2018-05-01

Interstellar dust is an important component of the galactic ecosystem, playing a key role in multiple galaxy formation processes. We present a novel numerical framework for the dynamics and size evolution of dust grains implemented in the moving-mesh hydrodynamics code AREPO suited for cosmological galaxy formation simulations. We employ a particle-based method for dust subject to dynamical forces including drag and gravity. The drag force is implemented using a second-order semi-implicit integrator and validated using several dust-hydrodynamical test problems. Each dust particle has a grain size distribution, describing the local abundance of grains of different sizes. The grain size distribution is discretised with a second-order piecewise linear method and evolves in time according to various dust physical processes, including accretion, sputtering, shattering, and coagulation. We present a novel scheme for stochastically forming dust during stellar evolution and new methods for sub-cycling of dust physics time-steps. Using this model, we simulate an isolated disc galaxy to study the impact of dust physical processes that shape the interstellar grain size distribution. We demonstrate, for example, how dust shattering shifts the grain size distribution to smaller sizes resulting in a significant rise of radiation extinction from optical to near-ultraviolet wavelengths. Our framework for simulating dust and gas mixtures can readily be extended to account for other dynamical processes relevant in galaxy formation, like magnetohydrodynamics, radiation pressure, and thermo-chemical processes.

Influence of Grain Size Distribution on the Mechanical Behavior of Light Alloys in Wide Range of Strain Rates

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir A.; Skripnyak, Natalia V.; Skripnyak, Evgeniya G.; Skripnyak, Vladimir V.

2015-06-01

Inelastic deformation and damage at the mesoscale level of ultrafine grained (UFG) Al 1560 aluminum and Ma2-1 magnesium alloys with distribution of grain size were investigated in wide loading conditions by experimental and computer simulation methods. The computational multiscale models of representative volume element (RVE) with the unimodal and bimodal grain size distributions were developed using the data of structure researches aluminum and magnesium UFG alloys. The critical fracture stress of UFG alloys on mesoscale level depends on relative volumes of coarse grains. Microcracks nucleation at quasi-static and dynamic loading is associated with strain localization in UFG partial volumes with bimodal grain size distribution. Microcracks arise in the vicinity of coarse and ultrafine grains boundaries. It is revealed that the occurrence of bimodal grain size distributions causes the increasing of UFG alloys ductility, but decreasing of the tensile strength. The increasing of fine precipitations concentration not only causes the hardening but increasing of ductility of UFG alloys with bimodal grain size distribution. This research carried out in 2014-2015 was supported by grant from ``The Tomsk State University Academic D.I. Mendeleev Fund Program''.

Interlaced coarse-graining for the dynamical cluster approximation

NASA Astrophysics Data System (ADS)

Haehner, Urs; Staar, Peter; Jiang, Mi; Maier, Thomas; Schulthess, Thomas

The negative sign problem remains a challenging limiting factor in quantum Monte Carlo simulations of strongly correlated fermionic many-body systems. The dynamical cluster approximation (DCA) makes this problem less severe by coarse-graining the momentum space to map the bulk lattice to a cluster embedded in a dynamical mean-field host. Here, we introduce a new form of an interlaced coarse-graining and compare it with the traditional coarse-graining. We show that it leads to more controlled results with weaker cluster shape and smoother cluster size dependence, which with increasing cluster size converge to the results obtained using the standard coarse-graining. In addition, the new coarse-graining reduces the severity of the fermionic sign problem. Therefore, it enables calculations on much larger clusters and can allow the evaluation of the exact infinite cluster size result via finite size scaling. To demonstrate this, we study the hole-doped two-dimensional Hubbard model and show that the interlaced coarse-graining in combination with the DCA+ algorithm permits the determination of the superconducting Tc on cluster sizes, for which the results can be fitted with the Kosterlitz-Thouless scaling law. This research used resources of the Oak Ridge Leadership Computing Facility (OLCF) awarded by the INCITE program, and of the Swiss National Supercomputing Center. OLCF is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725.

Validation of the solar heating and cooling high speed performance (HISPER) computer code

NASA Technical Reports Server (NTRS)

Wallace, D. B.

1980-01-01

Developed to give a quick and accurate predictions HISPER, a simplification of the TRNSYS program, achieves its computational speed by not simulating detailed system operations or performing detailed load computations. In order to validate the HISPER computer for air systems the simulation was compared to the actual performance of an operational test site. Solar insolation, ambient temperature, water usage rate, and water main temperatures from the data tapes for an office building in Huntsville, Alabama were used as input. The HISPER program was found to predict the heating loads and solar fraction of the loads with errors of less than ten percent. Good correlation was found on both a seasonal basis and a monthly basis. Several parameters (such as infiltration rate and the outside ambient temperature above which heating is not required) were found to require careful selection for accurate simulation.

Highly fault-tolerant parallel computation

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

Spielman, D.A.

We re-introduce the coded model of fault-tolerant computation in which the input and output of a computational device are treated as words in an error-correcting code. A computational device correctly computes a function in the coded model if its input and output, once decoded, are a valid input and output of the function. In the coded model, it is reasonable to hope to simulate all computational devices by devices whose size is greater by a constant factor but which are exponentially reliable even if each of their components can fail with some constant probability. We consider fine-grained parallel computations inmore » which each processor has a constant probability of producing the wrong output at each time step. We show that any parallel computation that runs for time t on w processors can be performed reliably on a faulty machine in the coded model using w log{sup O(l)} w processors and time t log{sup O(l)} w. The failure probability of the computation will be at most t {center_dot} exp(-w{sup 1/4}). The codes used to communicate with our fault-tolerant machines are generalized Reed-Solomon codes and can thus be encoded and decoded in O(n log{sup O(1)} n) sequential time and are independent of the machine they are used to communicate with. We also show how coded computation can be used to self-correct many linear functions in parallel with arbitrarily small overhead.« less

Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments

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

Liu, Zi-Kui; Gleeson, Brian; Shang, Shunli

This project developed computational tools that can complement and support experimental efforts in order to enable discovery and more efficient development of Ni-base structural materials and coatings. The project goal was reached through an integrated computation-predictive and experimental-validation approach, including first-principles calculations, thermodynamic CALPHAD (CALculation of PHAse Diagram), and experimental investigations on compositions relevant to Ni-base superalloys and coatings in terms of oxide layer growth and microstructure stabilities. The developed description included composition ranges typical for coating alloys and, hence, allow for prediction of thermodynamic properties for these material systems. The calculation of phase compositions, phase fraction, and phase stabilities,more » which are directly related to properties such as ductility and strength, was a valuable contribution, along with the collection of computational tools that are required to meet the increasing demands for strong, ductile and environmentally-protective coatings. Specifically, a suitable thermodynamic description for the Ni-Al-Cr-Co-Si-Hf-Y system was developed for bulk alloy and coating compositions. Experiments were performed to validate and refine the thermodynamics from the CALPHAD modeling approach. Additionally, alloys produced using predictions from the current computational models were studied in terms of their oxidation performance. Finally, results obtained from experiments aided in the development of a thermodynamic modeling automation tool called ESPEI/pycalphad - for more rapid discovery and development of new materials.« less

Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases.

PubMed

Fraaije, Johannes G E M; van Male, Jan; Becherer, Paul; Serral Gracià, Rubèn

2016-12-27

We calibrate coarse-grained interaction potentials suitable for screening large data sets in top-down fashion. Three new algorithms are introduced: (i) automated decomposition of molecules into coarse-grained units (fragmentation); (ii) Coarse-Grained Reference Interaction Site Model-Hypernetted Chain (CG RISM-HNC) as an intermediate proxy for dissipative particle dynamics (DPD); and (iii) a simple top-down coarse-grained interaction potential/model based on activity coefficient theories from engineering (using COSMO-RS). We find that the fragment distribution follows Zipf and Heaps scaling laws. The accuracy in Gibbs energy of mixing calculations is a few tenths of a kilocalorie per mole. As a final proof of principle, we use full coarse-grained sampling through DPD thermodynamics integration to calculate log P OW for 4627 compounds with an average error of 0.84 log unit. The computational speeds per calculation are a few seconds for CG RISM-HNC and a few minutes for DPD thermodynamic integration.

Absorption Efficiencies of Forsterite. I: DDA Explorations in Grain Shape and Size

NASA Technical Reports Server (NTRS)

Lindsay, Sean S.; Wooden, Diane; Harker, David E.; Kelley, Michael S.; Woodward, Charles E.; Murphy, Jim R.

2013-01-01

We compute the absorption efficiency (Q(sub abs)) of forsterite using the discrete dipole approximation (DDA) in order to identify and describe what characteristics of crystal grain shape and size are important to the shape, peak location, and relative strength of spectral features in the 8 - 40 micron wavelength range. Using the DDSCAT code, we compute Q(sub abs) for non-spherical polyhedral grain shapes with a(sub eff) = 0.1 micron. The shape characteristics identified are: 1) elongation/reduction along one of three crystallographic axes; 2) asymmetry, such that all three crystallographic axes are of different lengths; and 3) the presence of crystalline faces that are not parallel to a specific crystallographic axis, e.g., non-rectangular prisms and (di)pyramids. Elongation/reduction dominates the locations and shapes of spectral features near 10, 11, 16, 23.5, 27, and 33.5 micron, while asymmetry and tips are secondary shape effects. Increasing grain sizes (0.1 - 1.0 micron) shifts the 10, 11 micron features systematically towards longer wavelengths and relative to the 11 micron feature increases the strengths and slightly broadens the longer wavelength features. Seven spectral shape classes are established for crystallographic a-, b-, and c-axes and include columnar and platelet shapes plus non-elongated or equant grain shapes. The spectral shape classes and the effects of grain size have practical application in identifying or excluding columnar, platelet or equant forsterite grain shapes in astrophysical environs. Identification of the shape characteristics of forsterite from 8 - 40 micron spectra provides a potential means to probe the temperatures at which forsterite formed.

Experimental Validation Data for Computational Fluid Dynamics of Forced Convection on a Vertical Flat Plate

DOE PAGES

Harris, Jeff R.; Lance, Blake W.; Smith, Barton L.

2015-08-10

We present computational fluid dynamics (CFD) validation dataset for turbulent forced convection on a vertical plate. The design of the apparatus is based on recent validation literature and provides a means to simultaneously measure boundary conditions (BCs) and system response quantities (SRQs). Important inflow quantities for Reynolds-Averaged Navier-Stokes (RANS). CFD are also measured. Data are acquired at two heating conditions and cover the range 40,000 < Re x < 300,000, 357 < Re δ2 < 813, and 0.02 < Gr/Re 2 < 0.232.

Validation of a computer case definition for sudden cardiac death in opioid users

PubMed Central

2012-01-01

Background To facilitate the use of automated databases for studies of sudden cardiac death, we previously developed a computerized case definition that had a positive predictive value between 86% and 88%. However, the definition has not been specifically validated for prescription opioid users, for whom out-of-hospital overdose deaths may be difficult to distinguish from sudden cardiac death. Findings We assembled a cohort of persons 30-74 years of age prescribed propoxyphene or hydrocodone who had no life-threatening non-cardiovascular illness, diagnosed drug abuse, residence in a nursing home in the past year, or hospital stay within the past 30 days. Medical records were sought for a sample of 140 cohort deaths within 30 days of a prescription fill meeting the computer case definition. Of the 140 sampled deaths, 81 were adjudicated; 73 (90%) were sudden cardiac deaths. Two deaths had possible opioid overdose; after removing these two the positive predictive value was 88%. Conclusions These findings are consistent with our previous validation studies and suggest the computer case definition of sudden cardiac death is a useful tool for pharmacoepidemiologic studies of opioid analgesics. PMID:22938531

Modelling human skull growth: a validated computational model

PubMed Central

Marghoub, Arsalan; Johnson, David; Khonsari, Roman H.; Fagan, Michael J.; Moazen, Mehran

2017-01-01

During the first year of life, the brain grows rapidly and the neurocranium increases to about 65% of its adult size. Our understanding of the relationship between the biomechanical forces, especially from the growing brain, the craniofacial soft tissue structures and the individual bone plates of the skull vault is still limited. This basic knowledge could help in the future planning of craniofacial surgical operations. The aim of this study was to develop a validated computational model of skull growth, based on the finite-element (FE) method, to help understand the biomechanics of skull growth. To do this, a two-step validation study was carried out. First, an in vitro physical three-dimensional printed model and an in silico FE model were created from the same micro-CT scan of an infant skull and loaded with forces from the growing brain from zero to two months of age. The results from the in vitro model validated the FE model before it was further developed to expand from 0 to 12 months of age. This second FE model was compared directly with in vivo clinical CT scans of infants without craniofacial conditions (n = 56). The various models were compared in terms of predicted skull width, length and circumference, while the overall shape was quantified using three-dimensional distance plots. Statistical analysis yielded no significant differences between the male skull models. All size measurements from the FE model versus the in vitro physical model were within 5%, with one exception showing a 7.6% difference. The FE model and in vivo data also correlated well, with the largest percentage difference in size being 8.3%. Overall, the FE model results matched well with both the in vitro and in vivo data. With further development and model refinement, this modelling method could be used to assist in preoperative planning of craniofacial surgery procedures and could help to reduce reoperation rates. PMID:28566514

Modelling human skull growth: a validated computational model.

PubMed

Libby, Joseph; Marghoub, Arsalan; Johnson, David; Khonsari, Roman H; Fagan, Michael J; Moazen, Mehran

2017-05-01

During the first year of life, the brain grows rapidly and the neurocranium increases to about 65% of its adult size. Our understanding of the relationship between the biomechanical forces, especially from the growing brain, the craniofacial soft tissue structures and the individual bone plates of the skull vault is still limited. This basic knowledge could help in the future planning of craniofacial surgical operations. The aim of this study was to develop a validated computational model of skull growth, based on the finite-element (FE) method, to help understand the biomechanics of skull growth. To do this, a two-step validation study was carried out. First, an in vitro physical three-dimensional printed model and an in silico FE model were created from the same micro-CT scan of an infant skull and loaded with forces from the growing brain from zero to two months of age. The results from the in vitro model validated the FE model before it was further developed to expand from 0 to 12 months of age. This second FE model was compared directly with in vivo clinical CT scans of infants without craniofacial conditions ( n = 56). The various models were compared in terms of predicted skull width, length and circumference, while the overall shape was quantified using three-dimensional distance plots. Statistical analysis yielded no significant differences between the male skull models. All size measurements from the FE model versus the in vitro physical model were within 5%, with one exception showing a 7.6% difference. The FE model and in vivo data also correlated well, with the largest percentage difference in size being 8.3%. Overall, the FE model results matched well with both the in vitro and in vivo data. With further development and model refinement, this modelling method could be used to assist in preoperative planning of craniofacial surgery procedures and could help to reduce reoperation rates. © 2017 The Author(s).

Nondestructive evaluation of Bakwan paddy grains moisture content by means of spectrophotometry

NASA Astrophysics Data System (ADS)

Makky, M.; Putry, R. E.; Nakano, K.; Santosa

2018-03-01

Paddy grains moisture content (MC) strongly correlated to the physical properties of rice after being milled. Incorrect MC will cause higher percentage of broken rice and prompts the grains to be more fragile. In general, paddy grains with 13 – 14% MC are ideal for post-harvest processing. The objective of this study is to measure the MC of intact paddy grain from CV. Bakwan by means of non-destructive evaluation using NIR spectral assessment. Paddy grains samples with identical MC were put into 30 mm tube glass and measured using NIR spectrophotometer. The electromagnetic radiation absorbance under consideration upon spectral measurement fell between 1000 and 2500 nm. The grains’ actual MC was then measured by primary method, based on weight measurement i.e. oven method. In this study, the spectral data of the grains was then processed by means of Principal Component Analysis (PCA) before correlated with its MCs by Partial Least Square (PLS) method. The model calibration obtained correlation (r) of 0.983 and RMSEC of 1.684. Moreover, model validation produced correlation (r) of 0.973, RMSEP of 2.095, and bias of 0.2, indicating that the MC of paddy grains can be precisely identified by non-destructive evaluation using spectral analysis.

Use of a multifunctional column for the determination of deoxynivalenol in grains, grain products, and processed foods.

PubMed

Bao, Lei; Oles, Carolyn J; White, Kevin D; Sapp, Chelsea; Trucksess, Mary W

2011-01-01

Deoxynivalenol (DON), also known as vomitoxin, belongs to a class of naturally occurring mycotoxins produced by Fusarium spp. DON, 12, 13-epoxy-3,7 trihydroxytrichothec-9-en-8-one, is one of the most frequently detected mycotoxins in agricultural commodities worldwide. A method consisting of extraction, filtration, column cleanup, and RP-HPLC-UV separation and quantitation was validated for the determination of DON in grains (rice and barley), grain products (whole wheat flour, white flour, wheat germ, and wheat bran), and processed foods (bread, breakfast cereals, and pretzels). A 25 g test portion was extracted with 100 mL acetonitrile-water (84 + 16, v/v). After blending for 3 min, the supernatant was applied to a multifunctional column (MycoSep 225). The purified filtrate (2 mL) was evaporated to dryness and redissolved in the mobile phase. The toxins were then subjected to RP-HPLC-UV analysis. The accuracy and repeatability characteristics of the method were determined. Recoveries of DON added at levels ranging from 0.5 to 1.5 microg/g for all test matrixes were from 75 to 98%. SD and RSD(r) ranged from 0.7 to 11.6% and 0.9 to 12.7%, respectively. Within-laboratory HorRat values were from 0.1 to 0.7 for all matrixes analyzed. The method was found to meet AOAC method performance criteria for grains, grain products, and processed foods. The identity of DON in naturally contaminated test sample extracts was confirmed by HPLC/MS/MS analysis.

Research, Development and Validation of the Daily Demand Computer Schedule 360/50. Final Report.

ERIC Educational Resources Information Center

Ovard, Glen F.; Rowley, Vernon C.

A study was designed to further the research, development and validation of the Daily Demand Computer Schedule (DDCS), a system by which students can be rescheduled daily for facilitating their individual continuous progress through the curriculum. It will allow teachers to regroup students as needed based upon that progress, and will make time a…

Two modes of grain boundary pinning by coherent precipitates

DOE PAGES

Wang, Nan; Ji, Yanzhou; Wang, Yongbiao; ...

2017-06-18

Here, we propose a two-mechanism theory to estimate the pinning effect of coherent precipitates on grain-boundary (GB) migration in grain growth, taking into account the important effect of elastic misfit strain at the coherent interface. Depending on the relative importance of the elastic and the GB contributions to the total free energy, Zener type stabilization or a novel elastic energy induced stabilization may occur. It is found that the pinning is most effective in the crossover region between these two mechanisms. Finally, a phase-field-crystal model is used to numerically validate the theory. Relevant experiments and potential impacts on alloy designmore » are also discussed.« less

Validating an operational physical method to compute surface radiation from geostationary satellites

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

Sengupta, Manajit; Dhere, Neelkanth G.; Wohlgemuth, John H.

We developed models to compute global horizontal irradiance (GHI) and direct normal irradiance (DNI) over the last three decades. These models can be classified as empirical or physical based on the approach. Empirical models relate ground-based observations with satellite measurements and use these relations to compute surface radiation. Physical models consider the physics behind the radiation received at the satellite and create retrievals to estimate surface radiation. Furthermore, while empirical methods have been traditionally used for computing surface radiation for the solar energy industry, the advent of faster computing has made operational physical models viable. The Global Solar Insolation Projectmore » (GSIP) is a physical model that computes DNI and GHI using the visible and infrared channel measurements from a weather satellite. GSIP uses a two-stage scheme that first retrieves cloud properties and uses those properties in a radiative transfer model to calculate GHI and DNI. Developed for polar orbiting satellites, GSIP has been adapted to NOAA's Geostationary Operation Environmental Satellite series and can run operationally at high spatial resolutions. Our method holds the possibility of creating high quality datasets of GHI and DNI for use by the solar energy industry. We present an outline of the methodology and results from running the model as well as a validation study using ground-based instruments.« less

Effects of film growth kinetics on grain coarsening and grain shape.

PubMed

Reis, F D A Aarão

2017-04-01

We study models of grain nucleation and coarsening during the deposition of a thin film using numerical simulations and scaling approaches. The incorporation of new particles in the film is determined by lattice growth models in three different universality classes, with no effect of the grain structure. The first model of grain coarsening is similar to that proposed by Saito and Omura [Phys. Rev. E 84, 021601 (2011)PLEEE81539-375510.1103/PhysRevE.84.021601], in which nucleation occurs only at the substrate, and the grain boundary evolution at the film surface is determined by a probabilistic competition of neighboring grains. The surface grain density has a power-law decay, with an exponent related to the dynamical exponent of the underlying growth kinetics, and the average radius of gyration scales with the film thickness with the same exponent. This model is extended by allowing nucleation of new grains during the deposition, with constant but small rates. The surface grain density crosses over from the initial power law decay to a saturation; at the crossover, the time, grain mass, and surface grain density are estimated as a function of the nucleation rate. The distributions of grain mass, height, and radius of gyration show remarkable power law decays, similar to other systems with coarsening and particle injection, with exponents also related to the dynamical exponent. The scaling of the radius of gyration with the height h relative to the base of the grain show clearly different exponents in growth dominated by surface tension and growth dominated by surface diffusion; thus it may be interesting for investigating the effects of kinetic roughening on grain morphology. In growth dominated by surface diffusion, the increase of grain size with temperature is observed.

Using soft computing techniques to predict corrected air permeability using Thomeer parameters, air porosity and grain density

NASA Astrophysics Data System (ADS)

Nooruddin, Hasan A.; Anifowose, Fatai; Abdulraheem, Abdulazeez

2014-03-01

Soft computing techniques are recently becoming very popular in the oil industry. A number of computational intelligence-based predictive methods have been widely applied in the industry with high prediction capabilities. Some of the popular methods include feed-forward neural networks, radial basis function network, generalized regression neural network, functional networks, support vector regression and adaptive network fuzzy inference system. A comparative study among most popular soft computing techniques is presented using a large dataset published in literature describing multimodal pore systems in the Arab D formation. The inputs to the models are air porosity, grain density, and Thomeer parameters obtained using mercury injection capillary pressure profiles. Corrected air permeability is the target variable. Applying developed permeability models in recent reservoir characterization workflow ensures consistency between micro and macro scale information represented mainly by Thomeer parameters and absolute permeability. The dataset was divided into two parts with 80% of data used for training and 20% for testing. The target permeability variable was transformed to the logarithmic scale as a pre-processing step and to show better correlations with the input variables. Statistical and graphical analysis of the results including permeability cross-plots and detailed error measures were created. In general, the comparative study showed very close results among the developed models. The feed-forward neural network permeability model showed the lowest average relative error, average absolute relative error, standard deviations of error and root means squares making it the best model for such problems. Adaptive network fuzzy inference system also showed very good results.

Grain boundary, triple junction and quadruple point mobility controlled normal grain growth

NASA Astrophysics Data System (ADS)

Rios, P. R.; Glicksman, M. E.

2015-07-01

Reduction in stored free energy provides the thermodynamic driving force for grain and bubble growth in polycrystals and foams. Evolution of polycrystalline networks exhibit the additional complication that grain growth may be controlled by several kinetic mechanisms through which the decrease in network energy occurs. Polyhedral boundaries, triple junctions (TJs), and quadruple points (QPs) are the geometrically distinct elements of three dimensional networks that follow Plateau's rules, provided that grain growth is limited by diffusion through, and motion of, cell boundaries. Shvindlerman and co-workers have long recognized the kinetic influences on polycrystalline grain growth of network TJs and QPs. Moreover, the emergence of interesting polycrystalline nanomaterials underscored that TJs can indeed influence grain growth kinetics. Currently there exist few detailed studies concerned either with network distributions of grain size, number of faces per grain, or with 'grain trajectories', when grain growth is limited by the motion of its TJs or QPs. By contrast there exist abundant studies of classical grain growth limited by boundary mobility. This study is focused on a topological/geometrical representation of polycrystals to obtain statistical predictions of the grain size and face number distributions, as well as growth 'trajectories' during steady-state grain growth. Three limits to grain growth are considered, with grain growth kinetics controlled by boundary, TJ, and QP mobilities.

Grain Surface Models and Data for Astrochemistry

NASA Astrophysics Data System (ADS)

Cuppen, H. M.; Walsh, C.; Lamberts, T.; Semenov, D.; Garrod, R. T.; Penteado, E. M.; Ioppolo, S.

2017-10-01

The cross-disciplinary field of astrochemistry exists to understand the formation, destruction, and survival of molecules in astrophysical environments. Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. A broad consensus has been reached in the astrochemistry community on how to suitably treat gas-phase processes in models, and also on how to present the necessary reaction data in databases; however, no such consensus has yet been reached for grain-surface processes. A team of {˜}25 experts covering observational, laboratory and theoretical (astro)chemistry met in summer of 2014 at the Lorentz Center in Leiden with the aim to provide solutions for this problem and to review the current state-of-the-art of grain surface models, both in terms of technical implementation into models as well as the most up-to-date information available from experiments and chemical computations. This review builds on the results of this workshop and gives an outlook for future directions.

Grain dissection as a grain size reducing mechanism during ice microdynamics

NASA Astrophysics Data System (ADS)

Steinbach, Florian; Kuiper, Ernst N.; Eichler, Jan; Bons, Paul D.; Drury, Martin R.; Griera, Albert; Pennock, Gill M.; Weikusat, Ilka

2017-04-01

Ice sheets are valuable paleo-climate archives, but can lose their integrity by ice flow. An understanding of the microdynamic mechanisms controlling the flow of ice is essential when assessing climatic and environmental developments related to ice sheets and glaciers. For instance, the development of a consistent mechanistic grain size law would support larger scale ice flow models. Recent research made significant progress in numerically modelling deformation and recrystallisation mechanisms in the polycrystalline ice and ice-air aggregate (Llorens et al., 2016a,b; Steinbach et al., 2016). The numerical setup assumed grain size reduction is achieved by the progressive transformation of subgrain boundaries into new high angle grain boundaries splitting an existing grain. This mechanism is usually termed polygonisation. Analogue experiments suggested, that strain induced grain boundary migration can cause bulges to migrate through the whole of a grain separating one region of the grain from another (Jessell, 1986; Urai, 1987). This mechanism of grain dissection could provide an alternative grain size reducing mechanism, but has not yet been observed during ice microdynamics. In this contribution, we present results using an updated numerical approach allowing for grain dissection. The approach is based on coupling the full field theory crystal visco-plasticity code (VPFFT) of Lebensohn (2001) to the multi-process modelling platform Elle (Bons et al., 2008). VPFFT predicts the mechanical fields resulting from short strain increments, dynamic recrystallisation process are implemented in Elle. The novel approach includes improvements to allow for grain dissection, which was topologically impossible during earlier simulations. The simulations are supported by microstructural observations from NEEM (North Greenland Eemian Ice Drilling) ice core. Mappings of c-axis orientations using the automatic fabric analyser and full crystallographic orientations using electron

Whole grains and health: from theory to practice--highlights of The Grains for Health Foundation's Whole Grains Summit 2012.

PubMed

McKeown, Nicola M; Jacques, Paul F; Seal, Chris J; de Vries, Jan; Jonnalagadda, Satya S; Clemens, Roger; Webb, Densie; Murphy, Lee Anne; van Klinken, Jan-Willem; Topping, David; Murray, Robyn; Degeneffe, Dennis; Marquart, Leonard F

2013-05-01

The Grains for Health Foundation's Whole Grains Summit, held May 19-22, 2012 in Minneapolis, was the first meeting of its kind to convene >300 scientists, educators, food technologists, grain breeders, food manufacturers, marketers, health professionals, and regulators from around the world. Its goals were to identify potential avenues for collaborative efforts and formulate new approaches to whole-grains research and health communications that support global public health and business. This paper summarizes some of the challenges and opportunities that researchers and nutrition educators face in expanding the knowledge base on whole grains and health and in translating and disseminating that knowledge to consumers. The consensus of the summit was that effective, long-term, public-private partnerships are needed to reach across the globe and galvanize the whole-grains community to collaborate effectively in translating whole-grains science into strategies that increase the availability and affordability of more healthful, grain-based food products. A prerequisite of that is the need to build trust among diverse multidisciplinary professionals involved in the growing, producing, marketing, and regulating of whole-grain products and between the grain and public health communities.

Theory of wavelet-based coarse-graining hierarchies for molecular dynamics.

PubMed

Rinderspacher, Berend Christopher; Bardhan, Jaydeep P; Ismail, Ahmed E

2017-07-01

We present a multiresolution approach to compressing the degrees of freedom and potentials associated with molecular dynamics, such as the bond potentials. The approach suggests a systematic way to accelerate large-scale molecular simulations with more than two levels of coarse graining, particularly applications of polymeric materials. In particular, we derive explicit models for (arbitrarily large) linear (homo)polymers and iterative methods to compute large-scale wavelet decompositions from fragment solutions. This approach does not require explicit preparation of atomistic-to-coarse-grained mappings, but instead uses the theory of diffusion wavelets for graph Laplacians to develop system-specific mappings. Our methodology leads to a hierarchy of system-specific coarse-grained degrees of freedom that provides a conceptually clear and mathematically rigorous framework for modeling chemical systems at relevant model scales. The approach is capable of automatically generating as many coarse-grained model scales as necessary, that is, to go beyond the two scales in conventional coarse-grained strategies; furthermore, the wavelet-based coarse-grained models explicitly link time and length scales. Furthermore, a straightforward method for the reintroduction of omitted degrees of freedom is presented, which plays a major role in maintaining model fidelity in long-time simulations and in capturing emergent behaviors.

Modulus spectroscopy of grain-grain boundary binary system

NASA Astrophysics Data System (ADS)

Cheng, Peng-Fei; Song, Jiang; Li, Sheng-Tao; Wang, Hui

2015-02-01

Understanding various polarization mechanisms in complex dielectric systems and specifying their physical origins are key issues in dielectric physics. In this paper, four different methods for representing dielectric properties were analyzed and compared. Depending on the details of the system under study, i.e., uniform or non-uniform, it was suggested that different representing approaches should be used to obtain more valuable information. Especially, for the grain-grain boundary binary non-uniform system, its dielectric response was analyzed in detail in terms of modulus spectroscopy (MS). Furthermore, it was found that through MS, the dielectric responses between uniform and non-uniform systems, grain and grain boundary, Maxwell-Wagner polarization and intrinsic polarization can be distinguished. Finally, with the proposed model, the dielectric properties of CaCu3Ti4O12 (CCTO) ceramics were studied. The colossal dielectric constant of CCTO at low frequency was attributed to the pseudo relaxation process of grain.

Computational Modelling of Patella Femoral Kinematics During Gait Cycle and Experimental Validation

NASA Astrophysics Data System (ADS)

Maiti, Raman

2016-06-01

The effect of loading and boundary conditions on patellar mechanics is significant due to the complications arising in patella femoral joints during total knee replacements. To understand the patellar mechanics with respect to loading and motion, a computational model representing the patella femoral joint was developed and validated against experimental results. The computational model was created in IDEAS NX and simulated in MSC ADAMS/VIEW software. The results obtained in the form of internal external rotations and anterior posterior displacements for a new and experimentally simulated specimen for patella femoral joint under standard gait condition were compared with experimental measurements performed on the Leeds ProSim knee simulator. A good overall agreement between the computational prediction and the experimental data was obtained for patella femoral kinematics. Good agreement between the model and the past studies was observed when the ligament load was removed and the medial lateral displacement was constrained. The model is sensitive to ±5 % change in kinematics, frictional, force and stiffness coefficients and insensitive to time step.

Computational Modelling of Patella Femoral Kinematics During Gait Cycle and Experimental Validation

NASA Astrophysics Data System (ADS)

Maiti, Raman

2018-06-01

The effect of loading and boundary conditions on patellar mechanics is significant due to the complications arising in patella femoral joints during total knee replacements. To understand the patellar mechanics with respect to loading and motion, a computational model representing the patella femoral joint was developed and validated against experimental results. The computational model was created in IDEAS NX and simulated in MSC ADAMS/VIEW software. The results obtained in the form of internal external rotations and anterior posterior displacements for a new and experimentally simulated specimen for patella femoral joint under standard gait condition were compared with experimental measurements performed on the Leeds ProSim knee simulator. A good overall agreement between the computational prediction and the experimental data was obtained for patella femoral kinematics. Good agreement between the model and the past studies was observed when the ligament load was removed and the medial lateral displacement was constrained. The model is sensitive to ±5 % change in kinematics, frictional, force and stiffness coefficients and insensitive to time step.

The Role of Grain Boundary Energy on Grain Boundary Complexion Transitions

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

Bojarski, Stephanie A.; Rohrer, Gregory S.

Grain boundary complexions are distinct equilibrium structures and compositions of a grain boundary and complexion transformations are transition from a metastable to an equilibrium complexion at a specific thermodynamic and geometric conditions. Previous work indicates that, in the case of doped alumina, a complexion transition that increased the mobility of transformed boundaries and resulted in abnormal grain growth also caused a decrease in the mean relative grain boundary energy as well as an increase in the anisotropy of the grain boundary character distribution (GBCD). The current work will investigate the hypothesis that the rates of complexion transitions that result inmore » abnormal grain growth (AGG) depend on grain boundary character and energy. Furthermore, the current work expands upon this understanding and tests the hypothesis that it is possible to control when and where a complexion transition occurs by controlling the local grain boundary energy distribution.« less

Coarse-grained modeling of RNA 3D structure.

PubMed

Dawson, Wayne K; Maciejczyk, Maciej; Jankowska, Elzbieta J; Bujnicki, Janusz M

2016-07-01

Functional RNA molecules depend on three-dimensional (3D) structures to carry out their tasks within the cell. Understanding how these molecules interact to carry out their biological roles requires a detailed knowledge of RNA 3D structure and dynamics as well as thermodynamics, which strongly governs the folding of RNA and RNA-RNA interactions as well as a host of other interactions within the cellular environment. Experimental determination of these properties is difficult, and various computational methods have been developed to model the folding of RNA 3D structures and their interactions with other molecules. However, computational methods also have their limitations, especially when the biological effects demand computation of the dynamics beyond a few hundred nanoseconds. For the researcher confronted with such challenges, a more amenable approach is to resort to coarse-grained modeling to reduce the number of data points and computational demand to a more tractable size, while sacrificing as little critical information as possible. This review presents an introduction to the topic of coarse-grained modeling of RNA 3D structures and dynamics, covering both high- and low-resolution strategies. We discuss how physics-based approaches compare with knowledge based methods that rely on databases of information. In the course of this review, we discuss important aspects in the reasoning process behind building different models and the goals and pitfalls that can result. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Genetic dissection of sorghum grain quality traits using diverse and segregating populations.

PubMed

Boyles, Richard E; Pfeiffer, Brian K; Cooper, Elizabeth A; Rauh, Bradley L; Zielinski, Kelsey J; Myers, Matthew T; Brenton, Zachary; Rooney, William L; Kresovich, Stephen

2017-04-01

Coordinated association and linkage mapping identified 25 grain quality QTLs in multiple environments, and fine mapping of the Wx locus supports the use of high-density genetic markers in linkage mapping. There is a wide range of end-use products made from cereal grains, and these products often demand different grain characteristics. Fortunately, cereal crop species including sorghum [Sorghum bicolor (L.) Moench] contain high phenotypic variation for traits influencing grain quality. Identifying genetic variants underlying this phenotypic variation allows plant breeders to develop genotypes with grain attributes optimized for their intended usage. Multiple sorghum mapping populations were rigorously phenotyped across two environments (SC Coastal Plain and Central TX) in 2 years for five major grain quality traits: amylose, starch, crude protein, crude fat, and gross energy. Coordinated association and linkage mapping revealed several robust QTLs that make prime targets to improve grain quality for food, feed, and fuel products. Although the amylose QTL interval spanned many megabases, the marker with greatest significance was located just 12 kb from waxy (Wx), the primary gene regulating amylose production in cereal grains. This suggests higher resolution mapping in recombinant inbred line (RIL) populations can be obtained when genotyped at a high marker density. The major QTL for crude fat content, identified in both a RIL population and grain sorghum diversity panel, encompassed the DGAT1 locus, a critical gene involved in maize lipid biosynthesis. Another QTL on chromosome 1 was consistently mapped in both RIL populations for multiple grain quality traits including starch, crude protein, and gross energy. Collectively, these genetic regions offer excellent opportunities to manipulate grain composition and set up future studies for gene validation.

The Strength-Grain Size Relationship in Ultrafine-Grained Metals

NASA Astrophysics Data System (ADS)

Balasubramanian, N.; Langdon, Terence G.

2016-12-01

Metals processed by severe plastic deformation (SPD) techniques, such as equal-channel angular pressing (ECAP) and high-pressure torsion (HPT), generally have submicrometer grain sizes. Consequently, they exhibit high strength as expected on the basis of the Hall-Petch (H-P) relationship. Examples of this behavior are discussed using experimental data for Ti, Al, and Ni. These materials typically have grain sizes greater than 50 nm where softening is not expected. An increase in strength is usually accompanied by a decrease in ductility. However, both high strength and high ductility may be achieved simultaneously by imposing high strain to obtain ultrafine-grain sizes and high fractions of high-angle grain boundaries. This facilitates grain boundary sliding, and an example is presented for a cast Al-7 pct Si alloy processed by HPT. In some materials, SPD may result in a weakening even with a very fine grain size, and this is due to microstructural changes during processing. Examples are presented for an Al-7034 alloy processed by ECAP and a Zn-22 pct Al alloy processed by HPT. In some SPD-processed materials, it is possible that grain boundary segregation and other features are present leading to higher strengths than predicted by the H-P relationship.

An Ensemble-Based Protocol for the Computational Prediction of Helix–Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics

PubMed Central

2017-01-01

The accurate identification of the specific points of interaction between G protein-coupled receptor (GPCR) oligomers is essential for the design of receptor ligands targeting oligomeric receptor targets. A coarse-grained molecular dynamics computer simulation approach would provide a compelling means of identifying these specific protein–protein interactions and could be applied both for known oligomers of interest and as a high-throughput screen to identify novel oligomeric targets. However, to be effective, this in silico modeling must provide accurate, precise, and reproducible information. This has been achieved recently in numerous biological systems using an ensemble-based all-atom molecular dynamics approach. In this study, we describe an equivalent methodology for ensemble-based coarse-grained simulations. We report the performance of this method when applied to four different GPCRs known to oligomerize using error analysis to determine the ensemble size and individual replica simulation time required. Our measurements of distance between residues shown to be involved in oligomerization of the fifth transmembrane domain from the adenosine A2A receptor are in very good agreement with the existing biophysical data and provide information about the nature of the contact interface that cannot be determined experimentally. Calculations of distance between rhodopsin, CXCR4, and β1AR transmembrane domains reported to form contact points in homodimers correlate well with the corresponding measurements obtained from experimental structural data, providing an ability to predict contact interfaces computationally. Interestingly, error analysis enables identification of noninteracting regions. Our results confirm that GPCR interactions can be reliably predicted using this novel methodology. PMID:28383913

An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics.

PubMed

Altwaijry, Nojood A; Baron, Michael; Wright, David W; Coveney, Peter V; Townsend-Nicholson, Andrea

2017-05-09

The accurate identification of the specific points of interaction between G protein-coupled receptor (GPCR) oligomers is essential for the design of receptor ligands targeting oligomeric receptor targets. A coarse-grained molecular dynamics computer simulation approach would provide a compelling means of identifying these specific protein-protein interactions and could be applied both for known oligomers of interest and as a high-throughput screen to identify novel oligomeric targets. However, to be effective, this in silico modeling must provide accurate, precise, and reproducible information. This has been achieved recently in numerous biological systems using an ensemble-based all-atom molecular dynamics approach. In this study, we describe an equivalent methodology for ensemble-based coarse-grained simulations. We report the performance of this method when applied to four different GPCRs known to oligomerize using error analysis to determine the ensemble size and individual replica simulation time required. Our measurements of distance between residues shown to be involved in oligomerization of the fifth transmembrane domain from the adenosine A 2A receptor are in very good agreement with the existing biophysical data and provide information about the nature of the contact interface that cannot be determined experimentally. Calculations of distance between rhodopsin, CXCR4, and β 1 AR transmembrane domains reported to form contact points in homodimers correlate well with the corresponding measurements obtained from experimental structural data, providing an ability to predict contact interfaces computationally. Interestingly, error analysis enables identification of noninteracting regions. Our results confirm that GPCR interactions can be reliably predicted using this novel methodology.

Construct validity of individual and summary performance metrics associated with a computer-based laparoscopic simulator.

PubMed

Rivard, Justin D; Vergis, Ashley S; Unger, Bertram J; Hardy, Krista M; Andrew, Chris G; Gillman, Lawrence M; Park, Jason

2014-06-01

Computer-based surgical simulators capture a multitude of metrics based on different aspects of performance, such as speed, accuracy, and movement efficiency. However, without rigorous assessment, it may be unclear whether all, some, or none of these metrics actually reflect technical skill, which can compromise educational efforts on these simulators. We assessed the construct validity of individual performance metrics on the LapVR simulator (Immersion Medical, San Jose, CA, USA) and used these data to create task-specific summary metrics. Medical students with no prior laparoscopic experience (novices, N = 12), junior surgical residents with some laparoscopic experience (intermediates, N = 12), and experienced surgeons (experts, N = 11) all completed three repetitions of four LapVR simulator tasks. The tasks included three basic skills (peg transfer, cutting, clipping) and one procedural skill (adhesiolysis). We selected 36 individual metrics on the four tasks that assessed six different aspects of performance, including speed, motion path length, respect for tissue, accuracy, task-specific errors, and successful task completion. Four of seven individual metrics assessed for peg transfer, six of ten metrics for cutting, four of nine metrics for clipping, and three of ten metrics for adhesiolysis discriminated between experience levels. Time and motion path length were significant on all four tasks. We used the validated individual metrics to create summary equations for each task, which successfully distinguished between the different experience levels. Educators should maintain some skepticism when reviewing the plethora of metrics captured by computer-based simulators, as some but not all are valid. We showed the construct validity of a limited number of individual metrics and developed summary metrics for the LapVR. The summary metrics provide a succinct way of assessing skill with a single metric for each task, but require further validation.

Supersonic Retro-Propulsion Experimental Design for Computational Fluid Dynamics Model Validation

NASA Technical Reports Server (NTRS)

Berry, Scott A.; Laws, Christopher T.; Kleb, W. L.; Rhode, Matthew N.; Spells, Courtney; McCrea, Andrew C.; Truble, Kerry A.; Schauerhamer, Daniel G.; Oberkampf, William L.

2011-01-01

The development of supersonic retro-propulsion, an enabling technology for heavy payload exploration missions to Mars, is the primary focus for the present paper. A new experimental model, intended to provide computational fluid dynamics model validation data, was recently designed for the Langley Research Center Unitary Plan Wind Tunnel Test Section 2. Pre-test computations were instrumental for sizing and refining the model, over the Mach number range of 2.4 to 4.6, such that tunnel blockage and internal flow separation issues would be minimized. A 5-in diameter 70-deg sphere-cone forebody, which accommodates up to four 4:1 area ratio nozzles, followed by a 10-in long cylindrical aftbody was developed for this study based on the computational results. The model was designed to allow for a large number of surface pressure measurements on the forebody and aftbody. Supplemental data included high-speed Schlieren video and internal pressures and temperatures. The run matrix was developed to allow for the quantification of various sources of experimental uncertainty, such as random errors due to run-to-run variations and bias errors due to flow field or model misalignments. Some preliminary results and observations from the test are presented, although detailed analyses of the data and uncertainties are still on going.

The Predictive Validity of a Computer-Adaptive Assessment of Kindergarten and First-Grade Reading Skills

ERIC Educational Resources Information Center

Clemens, Nathan H.; Hagan-Burke, Shanna; Luo, Wen; Cerda, Carissa; Blakely, Alane; Frosch, Jennifer; Gamez-Patience, Brenda; Jones, Meredith

2015-01-01

This study examined the predictive validity of a computer-adaptive assessment for measuring kindergarten reading skills using the STAR Early Literacy (SEL) test. The findings showed that the results of SEL assessments administered during the fall, winter, and spring of kindergarten were moderate and statistically significant predictors of year-end…

Evaluating deficit irrigation management strategies for grain sorghum using AquaCrop

USDA-ARS?s Scientific Manuscript database

Many wells in the US Central Plains can no longer meet full crop water requirements due to declines in Ogallala aquifer water levels. A study was conducted in Southwest Kansas to determine optimum limited irrigation strategies for grain sorghum. Objectives were to (1) calibrate and validate the Aqua...

BHQ revisited (1) - Looking at grain size

NASA Astrophysics Data System (ADS)

Heilbronner, Renée; Kilian, Rüdiger; Tullis, Jan

2016-04-01

Black Hills Quartzite (BHQ) has been used extensively in experimental rock deformation for numerous studies. Coaxial and general shear experiments have been carried out, for example, to define the dislocation creep regimes of quartz (Hirth & Tullis, 1992), to determine the effect of annealing (Heilbronner & Tullis, 2002) or to study the development of texture and microstructure with strain (Heilbronner & Tullis, 2006). BHQ was also used to determine the widely used quartz piezometer by Stipp & Tullis (2003). Among the microstructure analyses that were performed in those original papers, grain size was usually determined using CIP misorientation images. However, the CIP method (= computer-integrated polarization microscopy, details in Heilbronner and Barrett, 2014) is only capable of detecting the c-axis orientation of optically uniaxial materials and hence is only capable of detecting grain boundaries between grains that differ in c-axis orientation. One of the puzzling results we found (Heilbronner & Tullis, 2006) was that the recrystallized grain size seemed to depend on the crystallographic preferred orientation of the domain. In other words the grain size did not only depend on the flow stress but also on the orientation of the c-axis w/r to the shear direction. At the time, no EBSD analysis (electron back scatter diffraction) was carried out and hence the full crystallographic orientation was not known. In principle it is therefore possible that we missed some grain boundaries (between grains with parallel c-axes) and miscalculated our grain sizes. In the context of recent shear experiments on quartz gouge at the brittle-viscous transition (see Richter et al., this conference), where EBSD is used to measure the recrystallized grain size, we wanted to re-measure the CIP grain sizes of our 2006 samples (deformed in regime 1, 2 and 3 of dislocation) in exactly the same way. In two companion posters we use EBSD orientation imaging to repeat, refine and expand the

Grain Cluster Microstructure and Grain Boundary Character Distribution in Alloy 690

NASA Astrophysics Data System (ADS)

Xia, Shuang; Zhou, Bangxin; Chen, Wenjue

2009-12-01

The effects of thermal-mechanical processing (TMP) on microstructure evolution during recrystallization and grain boundary character distribution (GBCD) in aged Alloy 690 were investigated by the electron backscatter diffraction (EBSD) technique and optical microscopy. The original grain boundaries of the deformed microstructure did not play an important role in the manipulation of the proportion of the Σ3 n ( n = 1, 2, 3…) type boundaries. Instead, the grain cluster formed by multiple twinning starting from a single nucleus during recrystallization was the key microstructural feature affecting the GBCD. All of the grains in this kind of cluster had Σ3 n mutual misorientations regardless of whether they were adjacent. A large grain cluster containing 91 grains was found in the sample after a small-strain (5 pct) and a high-temperature (1100 °C) recrystallization anneal, and twin relationships up to the ninth generation (Σ39) were found in this cluster. The ratio of cluster size over grain size (including all types of boundaries as defining individual grains) dictated the proportion of Σ3 n boundaries.

Ochratoxin A and citrinin loads in stored wheat grains: impact of grain dust and possible prediction using ergosterol measurement.

PubMed

Tangni, E K; Pussemier, L

2006-02-01

Crop storage should be carried out under hygienic conditions to ensure safe products, but sometimes grain dust which has settled from previous storage may be left over and incorporated to the following stored grains. This paper describes the results obtained using a lab model developed in order to assess the impact of grain dust incorporation for its direct contribution as a contaminant but also as an inoculum in stored wheat. Settled grain dust (4 samples) released from Belgian grain storages were collected and analysed by HPLC for ergosterol, ochratoxin A (OTA) and citrinin (CIT) content. For OTA and for ergosterol, there was a high degree of variability in concentrations found in the dust samples (from 17.3-318 ng g(-1) and from 39-823 microg g(-1), respectively) whilst for CIT, the range was less significant (from 137-344 ng g(-1)). Incorporation of grain dust into wheat storage contributed to an increase in the concentrations of mycotoxins in the stored grain. Dust acts as a contaminant and as an inoculum. According to these two ways, patterns of mycotoxin generation vary with the nature of the mycotoxin, the mycotoxigenic potential of dust and the water activity of the wheat. OTA and CIT showed a very versatile image when considering the amounts of toxins produced under the selected experimental conditions. The development of a robust tool to forecast the mycotoxigenicity of dust was based on the determination of ergosterol content as a general marker of fungal biomass. Present results suggest that this predictive tool would only be valid for predicting the contamination level of CIT and OTA at reasonable moisture content (14-20%). The potential risk of having highly contaminated batches from stock to stock may thus occur and this paper discusses possible pathways leading to OTA and CIT contamination either under wet or dry storage conditions. We therefore, recommend taking precautionary measures not only by controlling and maintaining moisture at a

A Microwave Method for Measuring Moisture Content, Density, and Grain Angle of Wood.

DTIC Science & Technology

1985-03-01

Livermore, CA 94550. James, William L; Yen , You - Hsin ; King, Ray J. A microwave method for measuring moisture content,density, and grain angle of wood...Note S FPL-0250 March 1985 Density, and Grain 8 Angle of Wood William L. James, Physicist Forest Products Laboratory, Madison, WI You -Hain Yen ... Yen . You -1tsin. Microwave electromagnetic nondestructive testing of wood in real- time. Madison. WI: Department of Electronic and Computer

Coarse graining of atactic polystyrene and its derivatives

NASA Astrophysics Data System (ADS)

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

2014-03-01

Capturing large length scales in polymers and soft matter while retaining atomistic properties is imperative to computational studies of dynamic systems. Here we present a new methodology developing coarse-grain model based on atomistic simulation of atactic polystyrene (PS). Similar to previous work by Fritz et al., each monomer is described by two coarse grained beads. In contrast to this earlier work where intramolecular potentials were based on Monte Carlo simulation of both isotactic and syndiotactic single PS molecule to capture stereochemistry, we obtained intramolecular interactions from a single molecular dynamics simulation of an all-atom atactic PS melts. The non-bonded interactions are obtained using the iterative Boltzmann inversion (IBI) scheme. This methodology has been extended to coarse graining of poly-(t-butyl-styrene) (PtBS). An additional coarse-grained bead is used to describe the t-butyl group. Similar to the process for PS, the intramolecular interactions are obtained from a single all atom atactic melt simulation. Starting from the non-bonded interactions for PS, we show that the IBI method for the non-bonded interactions of PtBS converges relatively fast. A generalized scheme for substituted PS is currently in development. We would like to acknowledge Prof. Kurt Kremer for helpful discussions during this work.

Orientation influence on grain size-effects in ultrafine-grained magnesium

DOE PAGES

Fan, Haidong; Aubry, Sylvie; Arsenlis, A.; ...

2014-11-08

The mechanical behavior of ultrafine-grained magnesium was studied by discrete dislocation dynamics (DDD) simulations. Our results show basal slip yields a strong size effect, while prismatic and pyramidal slips produce a weak one. We developed a new size-strength model that considers dislocation transmission across grain boundaries. Good agreement between this model, current DDD simulations and previous experiments is observed. These results reveal that the grain size effect depends on 3 factors: Peierls stress, dislocation source strength and grain boundary strength.

Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation

NASA Astrophysics Data System (ADS)

Pazzona, Federico G.; Pireddu, Giovanni; Gabrieli, Andrea; Pintus, Alberto M.; Demontis, Pierfranco

2018-05-01

We investigate the coarse-graining of host-guest systems under the perspective of the local distribution of pore occupancies, along with the physical meaning and actual computability of the coarse-interaction terms. We show that the widely accepted approach, in which the contributions to the free energy given by the molecules located in two neighboring pores are estimated through Monte Carlo simulations where the two pores are kept separated from the rest of the system, leads to inaccurate results at high sorbate densities. In the coarse-graining strategy that we propose, which is based on the Bethe-Peierls approximation, density-independent interaction terms are instead computed according to local effective potentials that take into account the correlations between the pore pair and its surroundings by means of mean-field correction terms without the need for simulating the pore pair separately. Use of the interaction parameters obtained this way allows the coarse-grained system to reproduce more closely the equilibrium properties of the original one. Results are shown for lattice-gases where the local free energy can be computed exactly and for a system of Lennard-Jones particles under the effect of a static confining field.

A Validation Summary of the NCC Turbulent Reacting/non-reacting Spray Computations

NASA Technical Reports Server (NTRS)

Raju, M. S.; Liu, N.-S. (Technical Monitor)

2000-01-01

This pper provides a validation summary of the spray computations performed as a part of the NCC (National Combustion Code) development activity. NCC is being developed with the aim of advancing the current prediction tools used in the design of advanced technology combustors based on the multidimensional computational methods. The solution procedure combines the novelty of the application of the scalar Monte Carlo PDF (Probability Density Function) method to the modeling of turbulent spray flames with the ability to perform the computations on unstructured grids with parallel computing. The calculation procedure was applied to predict the flow properties of three different spray cases. One is a nonswirling unconfined reacting spray, the second is a nonswirling unconfined nonreacting spray, and the third is a confined swirl-stabilized spray flame. The comparisons involving both gas-phase and droplet velocities, droplet size distributions, and gas-phase temperatures show reasonable agreement with the available experimental data. The comparisons involve both the results obtained from the use of the Monte Carlo PDF method as well as those obtained from the conventional computational fluid dynamics (CFD) solution. Detailed comparisons in the case of a reacting nonswirling spray clearly highlight the importance of chemistry/turbulence interactions in the modeling of reacting sprays. The results from the PDF and non-PDF methods were found to be markedly different and the PDF solution is closer to the reported experimental data. The PDF computations predict that most of the combustion occurs in a predominantly diffusion-flame environment. However, the non-PDF solution predicts incorrectly that the combustion occurs in a predominantly vaporization-controlled regime. The Monte Carlo temperature distribution shows that the functional form of the PDF for the temperature fluctuations varies substantially from point to point. The results also bring to the fore some of the

In situ synchrotron investigation of grain growth behavior of nano-grained UO 2

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

Miao, Yinbin; Yao, Tiankai; Lian, Jie

Here, we report on the study of grain growth kinetics in nano-grained UO 2 samples. Dense nano-grained UO 2 samples with well-controlled stoichiometry and grain size were fabricated using the spark plasma sintering technique. To determine the grain growth kinetics at elevated temperatures, a synchrotron wide-angle X-ray scattering (WAXS) study was performed in situ to measure the real-time grain size evolution based on the modified Williamson-Hall analysis. The unique grain growth kinetics of nanocrystalline UO 2 at 730 °C and 820 °C were observed and explained by the difference in mobility of various grain boundaries.

In situ synchrotron investigation of grain growth behavior of nano-grained UO 2

DOE PAGES

Miao, Yinbin; Yao, Tiankai; Lian, Jie; ...

2017-01-09

Here, we report on the study of grain growth kinetics in nano-grained UO 2 samples. Dense nano-grained UO 2 samples with well-controlled stoichiometry and grain size were fabricated using the spark plasma sintering technique. To determine the grain growth kinetics at elevated temperatures, a synchrotron wide-angle X-ray scattering (WAXS) study was performed in situ to measure the real-time grain size evolution based on the modified Williamson-Hall analysis. The unique grain growth kinetics of nanocrystalline UO 2 at 730 °C and 820 °C were observed and explained by the difference in mobility of various grain boundaries.

Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

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

Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

2015-02-01

Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsicmore » mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.« less

Mechanism of secondary recrystallization of Goss grains in grain-oriented electrical steel

NASA Astrophysics Data System (ADS)

Hayakawa, Yasuyuki

2017-12-01

Since its invention by Goss in 1934, grain-oriented (GO) electrical steel has been widely used as a core material in transformers. GO exhibits a grain size of over several millimeters attained by secondary recrystallization during high-temperature final batch annealing. In addition to the unusually large grain size, the crystal direction in the rolling direction is aligned with <001>, which is the easy magnetization axis of α-iron. Secondary recrystallization is the phenomenon in which a certain very small number of {110}<001> (Goss) grains grow selectively (about one in 106 primary grains) at the expense of many other primary recrystallized grains. The question of why the Goss orientation is exclusively selected during secondary recrystallization has long been a main research subject in this field. The general criterion for secondary recrystallization is a small and uniform primary grain size, which is achieved through the inhibition of normal grain growth by fine precipitates called inhibitors. This paper describes several conceivable mechanisms of secondary recrystallization of Goss grains mainly based on the selective growth model.

Mechanism of secondary recrystallization of Goss grains in grain-oriented electrical steel

PubMed Central

Hayakawa, Yasuyuki

2017-01-01

Abstract Since its invention by Goss in 1934, grain-oriented (GO) electrical steel has been widely used as a core material in transformers. GO exhibits a grain size of over several millimeters attained by secondary recrystallization during high-temperature final batch annealing. In addition to the unusually large grain size, the crystal direction in the rolling direction is aligned with <001>, which is the easy magnetization axis of α-iron. Secondary recrystallization is the phenomenon in which a certain very small number of {110}<001> (Goss) grains grow selectively (about one in 106 primary grains) at the expense of many other primary recrystallized grains. The question of why the Goss orientation is exclusively selected during secondary recrystallization has long been a main research subject in this field. The general criterion for secondary recrystallization is a small and uniform primary grain size, which is achieved through the inhibition of normal grain growth by fine precipitates called inhibitors. This paper describes several conceivable mechanisms of secondary recrystallization of Goss grains mainly based on the selective growth model. PMID:28804524

Mechanism of secondary recrystallization of Goss grains in grain-oriented electrical steel.

PubMed

Hayakawa, Yasuyuki

2017-01-01

Since its invention by Goss in 1934, grain-oriented (GO) electrical steel has been widely used as a core material in transformers. GO exhibits a grain size of over several millimeters attained by secondary recrystallization during high-temperature final batch annealing. In addition to the unusually large grain size, the crystal direction in the rolling direction is aligned with <001>, which is the easy magnetization axis of α-iron. Secondary recrystallization is the phenomenon in which a certain very small number of {110}<001> (Goss) grains grow selectively (about one in 10 6 primary grains) at the expense of many other primary recrystallized grains. The question of why the Goss orientation is exclusively selected during secondary recrystallization has long been a main research subject in this field. The general criterion for secondary recrystallization is a small and uniform primary grain size, which is achieved through the inhibition of normal grain growth by fine precipitates called inhibitors. This paper describes several conceivable mechanisms of secondary recrystallization of Goss grains mainly based on the selective growth model.

Grain Boundary Character Distributions In Isostructural Materials

NASA Astrophysics Data System (ADS)

Ratanaphan, Sutatch

3, Sigma9, and Sigma27). Because the enhancement of twin related boundaries due to the prevalence Sigma3 boundaries results in a decrease in the grain boundary populations for the other boundary types, this inverse correlation is influenced by the crystallographic constraints at triple junctions. In other words, having an anisotropic misorientation distribution with strong maxima for certain boundaries biases the inverse correlation between grain boundary population and energy for other boundaries and causes different slopes at each misorientation. Interestingly, the inverse correlation at each misorientation is consistent with the Boltzmann distribution. Based on our results, it is possible to predict the GBCDs and GBEDs in isostructural polycrystalline materials by using a single GBCD and GBED. This principle is demonstrated by predicting the GBCD and GBED of Actinium (Ac). To investigate the GBED in the isostructural BCC metals, the energies of 408 grain boundaries in Fe and Mo were computed using atomistic simulations based on the embedded-atom method (EAM) potential. We found that the calculated boundary energies in Fe and Mo were strongly correlated and scaled with the ratio of the cohesive energy divided by the square of the lattice constant (Ecoh/a02). We would expect that the GBCD of Fe and Mo might be correlated in a similar manner to that of FCC metals. To test this hypothesis, we compared the GBCDs of Fe and Mo. We found that the GBCDs of Fe and Mo are moderately and strongly correlated when all boundary types and only Sigma3 boundaries were considered, respectively. In this thesis, the results demonstrated that the GBCDs of isostructural materials are correlated with one another and the magnitudes of correlation coefficients varied. Reduced correlations were observed when there were differences in the microstructure and crystallographic texture. The inverse relationship between grain boundary population and energy is more strongly correlated at each

Clinical Validation of 4-Dimensional Computed Tomography Ventilation With Pulmonary Function Test Data

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

Brennan, Douglas; Schubert, Leah; Diot, Quentin

Purpose: A new form of functional imaging has been proposed in the form of 4-dimensional computed tomography (4DCT) ventilation. Because 4DCTs are acquired as part of routine care for lung cancer patients, calculating ventilation maps from 4DCTs provides spatial lung function information without added dosimetric or monetary cost to the patient. Before 4DCT-ventilation is implemented it needs to be clinically validated. Pulmonary function tests (PFTs) provide a clinically established way of evaluating lung function. The purpose of our work was to perform a clinical validation by comparing 4DCT-ventilation metrics with PFT data. Methods and Materials: Ninety-eight lung cancer patients withmore » pretreatment 4DCT and PFT data were included in the study. Pulmonary function test metrics used to diagnose obstructive lung disease were recorded: forced expiratory volume in 1 second (FEV1) and FEV1/forced vital capacity. Four-dimensional CT data sets and spatial registration were used to compute 4DCT-ventilation images using a density change–based and a Jacobian-based model. The ventilation maps were reduced to single metrics intended to reflect the degree of ventilation obstruction. Specifically, we computed the coefficient of variation (SD/mean), ventilation V20 (volume of lung ≤20% ventilation), and correlated the ventilation metrics with PFT data. Regression analysis was used to determine whether 4DCT ventilation data could predict for normal versus abnormal lung function using PFT thresholds. Results: Correlation coefficients comparing 4DCT-ventilation with PFT data ranged from 0.63 to 0.72, with the best agreement between FEV1 and coefficient of variation. Four-dimensional CT ventilation metrics were able to significantly delineate between clinically normal versus abnormal PFT results. Conclusions: Validation of 4DCT ventilation with clinically relevant metrics is essential. We demonstrate good global agreement between PFTs and 4DCT-ventilation, indicating

Comparison of corrosion behavior between coarse grained and nano/ultrafine grained alloy 690

NASA Astrophysics Data System (ADS)

Jinlong, Lv; Tongxiang, Liang; Chen, Wang; Ting, Guo

2016-01-01

The effect of grain refinement on corrosion resistance of alloy 690 was investigated. The electron work function value of coarse grained alloy 690 was higher than that of nano/ultrafine grained one. The grain refinement reduced the electron work function of alloy 690. The passive films formed on coarse grained and nano/ultrafine grained alloy 690 in borate buffer solution were studied by potentiodynamic curves and electrochemical impedance spectroscopy and X-ray photoelectron spectroscopy. The results showed that the grain refinement improved corrosion resistance of alloy 690. This was attributed to the fact that grain refinement promoted the enrichment of Cr2O3 and inhibited Cr(OH)3 in the passive film. More Cr2O3 in passive film could significantly improve the corrosion resistance of the nano/ultrafine grained alloy 690.

Maternal whole grain intake and outcomes of in vitro fertilization.

PubMed

Gaskins, Audrey J; Chiu, Yu-Han; Williams, Paige L; Keller, Myra G; Toth, Thomas L; Hauser, Russ; Chavarro, Jorge E

2016-06-01

To evaluate the relationship between pretreatment intake of whole grains and outcomes of IVF. Prospective cohort study. Academic medical center. A total of 273 women who collectively underwent 438 IVF cycles. Whole grain intake was assessed with a validated food frequency questionnaire at enrollment. Intermediate and clinical end points of IVF were abstracted from medical records. Women had a median whole grain intake of 34.2 g per day (∼1.2 servings/day). Higher pretreatment whole grain intake was associated with higher probability of implantation and live birth. The adjusted percentage of cycles resulting in live birth for women in the highest quartile of whole grain intake (>52.4 g/day) was 53% (95% confidence interval [CI] 41%, 65%) compared with 35% (95% CI 25%, 46%) for women in the lowest quartile (<21.4 g/day). This association was largely driven by intake of bran as opposed to germ. When intermediate end points of IVF were examined, only endometrial thickness on the day of ET was associated with whole grain intake. A 28-g per day (∼1 serving/day) increase in whole grain intake was associated with a 0.4-mm (95% CI 0.1, 0.7 mm) increase in endometrial thickness. Higher pretreatment whole grain intake was related to higher probability of live birth among women undergoing IVF. The higher probability of live birth may result from increased endometrial thickness on the day of ET and improved embryo receptivity manifested in a higher probability of implantation. Copyright © 2016 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

NHEXAS PHASE I ARIZONA STUDY--STANDARD OPERATING PROCEDURE FOR PERFORMANCE OF COMPUTER SOFTWARE: VERIFICATION AND VALIDATION (UA-D-2.0)

EPA Science Inventory

The purpose of this SOP is to define the procedures used for the initial and periodic verification and validation of computer programs used during the Arizona NHEXAS project and the "Border" study. Keywords: Computers; Software; QA/QC.

The National Human Exposure Assessment Sur...

Constructing Optimal Coarse-Grained Sites of Huge Biomolecules by Fluctuation Maximization.

PubMed

Li, Min; Zhang, John Zenghui; Xia, Fei

2016-04-12

Coarse-grained (CG) models are valuable tools for the study of functions of large biomolecules on large length and time scales. The definition of CG representations for huge biomolecules is always a formidable challenge. In this work, we propose a new method called fluctuation maximization coarse-graining (FM-CG) to construct the CG sites of biomolecules. The defined residual in FM-CG converges to a maximal value as the number of CG sites increases, allowing an optimal CG model to be rigorously defined on the basis of the maximum. More importantly, we developed a robust algorithm called stepwise local iterative optimization (SLIO) to accelerate the process of coarse-graining large biomolecules. By means of the efficient SLIO algorithm, the computational cost of coarse-graining large biomolecules is reduced to within the time scale of seconds, which is far lower than that of conventional simulated annealing. The coarse-graining of two huge systems, chaperonin GroEL and lengsin, indicates that our new methods can coarse-grain huge biomolecular systems with up to 10,000 residues within the time scale of minutes. The further parametrization of CG sites derived from FM-CG allows us to construct the corresponding CG models for studies of the functions of huge biomolecular systems.

Computational modelling of an operational wind turbine and validation with LIDAR

NASA Astrophysics Data System (ADS)

Creech, Angus; Fruh, Wolf-Gerrit; Clive, Peter

2010-05-01

We present a computationally efficient method to model the interaction of wind turbines with the surrounding flow, where the interaction provides information on the power generation of the turbine and the generated wake behind the turbine. The turbine representation is based on the principle of an actuator volume, whereby the energy extraction and balancing forces on the fluids are formulated as body forces which avoids the extremely high computational costs of boundary conditions and forces. Depending on the turbine information available, those forces can be derived either from published turbine performance specifications or from their rotor and blade design. This turbine representation is then coupled to a Computational Fluid Dynamics package, in this case the hr-adaptive Finite-Element code Fluidity from Imperial College, London. Here we present a simulation of an operational 950kW NEG Micon NM54 wind turbine installed in the west of Scotland. The calculated wind is compared with LIDAR measurements using a Galion LIDAR from SgurrEnergy. The computational domain extends over an area of 6km by 6km and a height of 750m, centred on the turbine. The lower boundary includes the orography of the terrain and surface roughness values representing the vegetation - some forested areas and some grassland. The boundary conditions on the sides are relaxed Dirichlet conditions, relaxed to an observed prevailing wind speed and direction. Within instrumental errors and model limitations, the overall flow field in general and the wake behind the turbine in particular, show a very high degree of agreement, demonstrating the validity and value of this approach. The computational costs of this approach are such that it is possible to extend this single-turbine example to a full wind farm, as the number of required mesh nodes is given by the domain and then increases only linearly with the number of turbines

[Effect of grain-bean package, grain-bean package dietary fiber and single whole grain dietary fiber on dyslipidemia rats].

PubMed

Liu, Yang; Zhai, Chengkai; Sun, Guiju; Zhang, Hong; Jiang, Mingxia; Zhang, Haifeng; Guo, Junling; Lan, Xi

2014-05-01

To observe and compare the effects of grain-bean package, dietary fiber (DF) extracted from grain-bean package, and DF from grain corn on the blood lipids and fatty acid synthase (FAS) activity in high-fat, high-cholesterol feeding induced dyslipidemia rats, and observe its effects on regulation of sterol regulatory element protein-1c (SREBP-1c) mRNA expression in rat liver. Consolidation 50 SD rats of clean grade feeding adaptation for one week, randomly assigned into normal control group, hyperlipidemia model group, grain-bean package group, grain-bean package DF group and grain corn group. Feed with corresponding diets for 8 weeks, and measure the total cholesterol (TC), triglyceridaemia (TG), high density lipoprotein cholesterol (HDL-C), fasting blood glucose (FBG), FAS, SREBP-1c mRNA of all groups. Compared with control group, TC, TG, FBG levels of hyperlipidemia model group were significantly increased (P < 0.05). Compared with model group, TC, TG, FBG levels of grain-bean package group, grain-bean package DF group were significantly decreased, HDL-C levels significantly increased, and activity of FAS, regulation of SREBP-1c were significantly decreased (P < 0.05). The Grain-bean package dietary fiber can improve blood lipids levels of dyslipidemia rats, and decrease FAS activity and SREBP-1c mRNA expression.

The mechanical behavior of metal alloys with grain size distribution in a wide range of strain rates

NASA Astrophysics Data System (ADS)

Skripnyak, V. A.; Skripnyak, V. V.; Skripnyak, E. G.

2017-12-01

The paper discusses a multiscale simulation approach for the construction of grain structure of metals and alloys, providing high tensile strength with ductility. This work compares the mechanical behavior of light alloys and the influence of the grain size distribution in a wide range of strain rates. The influence of the grain size distribution on the inelastic deformation and fracture of aluminium and magnesium alloys is investigated by computer simulations in a wide range of strain rates. It is shown that the yield stress depends on the logarithm of the normalized strain rate for light alloys with a bimodal grain distribution and coarse-grained structure.

Increased pericarp cell length underlies a major quantitative trait locus for grain weight in hexaploid wheat.

PubMed

Brinton, Jemima; Simmonds, James; Minter, Francesca; Leverington-Waite, Michelle; Snape, John; Uauy, Cristobal

2017-08-01

Crop yields must increase to address food insecurity. Grain weight, determined by grain length and width, is an important yield component, but our understanding of the underlying genes and mechanisms is limited. We used genetic mapping and near isogenic lines (NILs) to identify, validate and fine-map a major quantitative trait locus (QTL) on wheat chromosome 5A associated with grain weight. Detailed phenotypic characterisation of developing and mature grains from the NILs was performed. We identified a stable and robust QTL associated with a 6.9% increase in grain weight. The positive interval leads to 4.0% longer grains, with differences first visible 12 d after fertilization. This grain length effect was fine-mapped to a 4.3 cM interval. The locus also has a pleiotropic effect on grain width (1.5%) during late grain development that determines the relative magnitude of the grain weight increase. Positive NILs have increased maternal pericarp cell length, an effect which is independent of absolute grain length. These results provide direct genetic evidence that pericarp cell length affects final grain size and weight in polyploid wheat. We propose that combining genes that control distinct biological mechanisms, such as cell expansion and proliferation, will enhance crop yields. © 2017 The Authors. New Phytologist © 2017 New Phytologist Trust.

Nucleation and Growth of Crystalline Grains in RF-Sputtered TiO 2 Films

DOE PAGES

Johnson, J. C.; Ahrenkiel, S. P.; Dutta, P.; ...

2009-01-01

Amore » morphous TiO 2 thin films were radio frequency sputtered onto siliconmonoxide and carbon support films on molybdenum transmission electron microscope (TEM) grids and observed during in situ annealing in a TEM heating stage at 250 ∘ C. The evolution of crystallization is consistent with a classical model of homogeneous nucleation and isotropic grain growth. The two-dimensional grain morphology of the TEM foil allowed straightforward recognition of amorphous and crystallized regions of the films, for measurement of crystalline volume fraction and grain number density. By assuming that the kinetic parameters remain constant beyond the onset of crystallization, the final average grain size was computed, using an analytical extrapolation to the fully crystallized state. Electron diffraction reveals a predominance of the anatase crystallographic phase.« less

Whole Grains and Fiber

MedlinePlus

... or another cereal is a grain product. Bread, pasta, oatmeal and grits are all grain products. There ... whole-grain cereal, brown rice, or whole-wheat pasta 5 whole-grain crackers 3 cups unsalted, air- ...

CHAT: development and validation of a computer-delivered, self-report, substance use assessment for adolescents.

PubMed

Lord, Sarah E; Trudeau, Kimberlee J; Black, Ryan A; Lorin, Lucy; Cooney, Elizabeth; Villapiano, Albert; Butler, Stephen F

2011-01-01

The current study was conducted to construct and validate a computer-delivered, multimedia, substance use self-assessment for adolescents. Reliability and validity of six problem dimensions were evaluated in two studies, conducted from 2003 to 2008. Study 1 included 192 adolescents from five treatment settings throughout the United States (N = 142) and two high schools from Greater Boston, Massachusetts (N = 50). Study 2 included 356 adolescents (treatment: N = 260; school: N = 94). The final version of Comprehensive Health Assessment for Teens (CHAT) demonstrated relatively strong psychometric properties. The limitations and implications of this study are noted. This study was supported by an SBIR grant.

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

DOE PAGES

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

2016-01-14

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

A Coarse-Grained Protein Model in a Water-like Solvent

NASA Astrophysics Data System (ADS)

Sharma, Sumit; Kumar, Sanat K.; Buldyrev, Sergey V.; Debenedetti, Pablo G.; Rossky, Peter J.; Stanley, H. Eugene

2013-05-01

Simulations employing an explicit atom description of proteins in solvent can be computationally expensive. On the other hand, coarse-grained protein models in implicit solvent miss essential features of the hydrophobic effect, especially its temperature dependence, and have limited ability to capture the kinetics of protein folding. We propose a free space two-letter protein (``H-P'') model in a simple, but qualitatively accurate description for water, the Jagla model, which coarse-grains water into an isotropically interacting sphere. Using Monte Carlo simulations, we design protein-like sequences that can undergo a collapse, exposing the ``Jagla-philic'' monomers to the solvent, while maintaining a ``hydrophobic'' core. This protein-like model manifests heat and cold denaturation in a manner that is reminiscent of proteins. While this protein-like model lacks the details that would introduce secondary structure formation, we believe that these ideas represent a first step in developing a useful, but computationally expedient, means of modeling proteins.

Development and validation of a high-performance liquid chromatography method with post-column derivatization for the detection of aflatoxins in cereals and grains.

PubMed

Asghar, Muhammad Asif; Iqbal, Javed; Ahmed, Aftab; Khan, Mobeen Ahmed; Shamsuddin, Zuzzer Ali; Jamil, Khalid

2016-06-01

A novel, reliable and rapid high-performance liquid chromatography (HPLC) method with post-column derivatization was developed and validated. The HPLC method was used for the simultaneous determination of aflatoxin B1 (AFB1), B2 (AFB2), G1 (AFG1) and G2 (AFG2) in various cereals and grains. Samples were extracted with 80:20 (v/v) methanol:water and purified using C18 (40-63 μm) solid-phase extraction cartridges. AFs were separated using a LiChroCART-RP-18 (5 μm, 250 × 4.0 mm(2)) column. The mobile phase consisted of methanol:acetonitrile:buffer (17.5:17.5:65 v/v) (pH 7.4) delivered at the flow rate of 1.0 mL min(-1) The fluorescence of each AF was detected at λex = 365 nm and λem = 435 nm. All four AFs were properly resolved within the total run time of 20 min. The established method was extensively validated as a final verification of the method development by the evaluation of selectivity (AFB1, AFB2, AFG1 and AFG2), linearity (R(2) ≥ 0.9994), precision (average SD ≤ 2.79), accuracy (relative mean error ≤ -5.51), robustness (p < 0.0080), ruggedness (p < 0.0100) and average recoveries (89.2-97.8%). The limits of quantification of AFB1, AFB2, AFG1 and AFG2 were 0.080, 0.073, 0.062 and 0.066 ng g(-1), respectively. Finally, the developed method was applied for the analysis of AFs in 45 samples comprising rice (n = 20), wheat (n = 15) and maize (n = 10). The results showed that 65% of rice, 20% of wheat and 80% of maize samples were found contaminated with AFs. Thus, according to the achieved results, it is suggested that the newly developed HPLC method could be effectively applied for the routine analysis of the AFs in different cereals and grains. © The Author(s) 2014.

Modelling grain-scattered ultrasound in austenitic stainless-steel welds: A hybrid model

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

Nowers, O.; Duxbury, D. J.; Velichko, A.

2015-03-31

The ultrasonic inspection of austenitic stainless steel welds can be challenging due to their coarse grain structure, charaterised by preferentially oriented, elongated grains. The anisotropy of the weld is manifested as both a ‘steering’ of the beam and the back-scatter of energy due to the macroscopic granular structure of the weld. However, the influence of weld properties, such as mean grain size and orientation distribution, on the magnitude of scattered ultrasound is not well understood. A hybrid model has been developed to allow the study of grain-scatter effects in austenitic welds. An efficient 2D Finite Element (FE) method is usedmore » to calculate the complete scattering response from a single elliptical austenitic grain of arbitrary length and width as a function of the specific inspection frequency. A grain allocation model of the weld is presented to approximate the characteristic structures observed in austenitic welds and the complete scattering behaviour of each grain calculated. This model is incorporated into a semi-analytical framework for a single-element inspection of a typical weld in immersion. Experimental validation evidence is demonstrated indicating excellent qualitative agreement of SNR as a function of frequency and a minimum SNR difference of 2 dB at a centre frequency of 2.25 MHz. Additionally, an example Monte-Carlo study is presented detailing the variation of SNR as a function of the anisotropy distribution of the weld, and the application of confidence analysis to inform inspection development.« less

Serial sectioning of grain microstructures under junction control: An old problem in a new guise

NASA Astrophysics Data System (ADS)

Zöllner, D.; Streitenberger, P.

2015-04-01

In the present work the importance of 3D and 4D microstructure analyses are shown. To that aim, we study polycrystalline grain microstructures obtained by grain growth under grain boundary, triple line and quadruple point control. The microstructures themselves are obtained by mesoscopic computer simulations, which enjoy a far greater control over the kinetic and thermodynamic parameters affecting grain growth than can be realized experimentally. In extensive simulation studies we find by 3D respectively 4D microstructure analyses that metrical and topological properties of the microstructures depend strongly on the microstructural feature controlling the growth kinetics. However, the differences between the growth kinetics vanish when we look at classical 2D sections of the 3D ensembles making a differentiation of the controlling grain feature near impossible.

Validity of Computer Adaptive Tests of Daily Routines for Youth with Spinal Cord Injury

PubMed Central

Haley, Stephen M.

2013-01-01

Objective: To evaluate the accuracy of computer adaptive tests (CATs) of daily routines for child- and parent-reported outcomes following pediatric spinal cord injury (SCI) and to evaluate the validity of the scales. Methods: One hundred ninety-six daily routine items were administered to 381 youths and 322 parents. Pearson correlations, intraclass correlation coefficients (ICC), and 95% confidence intervals (CI) were calculated to evaluate the accuracy of simulated 5-item, 10-item, and 15-item CATs against the full-item banks and to evaluate concurrent validity. Independent samples t tests and analysis of variance were used to evaluate the ability of the daily routine scales to discriminate between children with tetraplegia and paraplegia and among 5 motor groups. Results: ICC and 95% CI demonstrated that simulated 5-, 10-, and 15-item CATs accurately represented the full-item banks for both child- and parent-report scales. The daily routine scales demonstrated discriminative validity, except between 2 motor groups of children with paraplegia. Concurrent validity of the daily routine scales was demonstrated through significant relationships with the FIM scores. Conclusion: Child- and parent-reported outcomes of daily routines can be obtained using CATs with the same relative precision of a full-item bank. Five-item, 10-item, and 15-item CATs have discriminative and concurrent validity. PMID:23671380

Use of the FDA nozzle model to illustrate validation techniques in computational fluid dynamics (CFD) simulations.

PubMed

Hariharan, Prasanna; D'Souza, Gavin A; Horner, Marc; Morrison, Tina M; Malinauskas, Richard A; Myers, Matthew R

2017-01-01

A "credible" computational fluid dynamics (CFD) model has the potential to provide a meaningful evaluation of safety in medical devices. One major challenge in establishing "model credibility" is to determine the required degree of similarity between the model and experimental results for the model to be considered sufficiently validated. This study proposes a "threshold-based" validation approach that provides a well-defined acceptance criteria, which is a function of how close the simulation and experimental results are to the safety threshold, for establishing the model validity. The validation criteria developed following the threshold approach is not only a function of Comparison Error, E (which is the difference between experiments and simulations) but also takes in to account the risk to patient safety because of E. The method is applicable for scenarios in which a safety threshold can be clearly defined (e.g., the viscous shear-stress threshold for hemolysis in blood contacting devices). The applicability of the new validation approach was tested on the FDA nozzle geometry. The context of use (COU) was to evaluate if the instantaneous viscous shear stress in the nozzle geometry at Reynolds numbers (Re) of 3500 and 6500 was below the commonly accepted threshold for hemolysis. The CFD results ("S") of velocity and viscous shear stress were compared with inter-laboratory experimental measurements ("D"). The uncertainties in the CFD and experimental results due to input parameter uncertainties were quantified following the ASME V&V 20 standard. The CFD models for both Re = 3500 and 6500 could not be sufficiently validated by performing a direct comparison between CFD and experimental results using the Student's t-test. However, following the threshold-based approach, a Student's t-test comparing |S-D| and |Threshold-S| showed that relative to the threshold, the CFD and experimental datasets for Re = 3500 were statistically similar and the model could be

Coarse-Graining of Polymer Dynamics via Energy Renormalization

NASA Astrophysics Data System (ADS)

Xia, Wenjie; Song, Jake; Phelan, Frederick; Douglas, Jack; Keten, Sinan

The computational prediction of the properties of polymeric materials to serve the needs of materials design and prediction of their performance is a grand challenge due to the prohibitive computational times of all-atomistic (AA) simulations. Coarse-grained (CG) modeling is an essential strategy for making progress on this problem. While there has been intense activity in this area, effective methods of coarse-graining have been slow to develop. Our approach to this fundamental problem starts from the observation that integrating out degrees of freedom of the AA model leads to a strong modification of the configurational entropy and cohesive interaction. Based on this observation, we propose a temperature-dependent systematic renormalization of the cohesive interaction in the CG modeling to recover the thermodynamic modifications in the system and the dynamics of the AA model. Here, we show that this energy renormalization approach to CG can faithfully estimate the diffusive, segmental and glassy dynamics of the AA model over a large temperature range spanning from the Arrhenius melt to the non-equilibrium glassy states. Our proposed CG strategy offers a promising strategy for developing thermodynamically consistent CG models with temperature transferability.

Calculation of grain boundary normals directly from 3D microstructure images

DOE PAGES

Lieberman, E. J.; Rollett, A. D.; Lebensohn, R. A.; ...

2015-03-11

The determination of grain boundary normals is an integral part of the characterization of grain boundaries in polycrystalline materials. These normal vectors are difficult to quantify due to the discretized nature of available microstructure characterization techniques. The most common method to determine grain boundary normals is by generating a surface mesh from an image of the microstructure, but this process can be slow, and is subject to smoothing issues. A new technique is proposed, utilizing first order Cartesian moments of binary indicator functions, to determine grain boundary normals directly from a voxelized microstructure image. In order to validate the accuracymore » of this technique, the surface normals obtained by the proposed method are compared to those generated by a surface meshing algorithm. Specifically, the local divergence between the surface normals obtained by different variants of the proposed technique and those generated from a surface mesh of a synthetic microstructure constructed using a marching cubes algorithm followed by Laplacian smoothing is quantified. Next, surface normals obtained with the proposed method from a measured 3D microstructure image of a Ni polycrystal are used to generate grain boundary character distributions (GBCD) for Σ3 and Σ9 boundaries, and compared to the GBCD generated using a surface mesh obtained from the same image. Finally, the results show that the proposed technique is an efficient and accurate method to determine voxelized fields of grain boundary normals.« less

Deformation mechanisms, defects, heat treatment, and thermal conductivity in large grain niobium

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

Bieler, Thomas R., E-mail: bieler@egr.msu.edu; Kang, Di, E-mail: kangdi@msu.edu; Baars, Derek C., E-mail: baarsder@gmail.com

2015-12-04

The physical and mechanical metallurgy underlying fabrication of large grain cavities for superconducting radio frequency accelerators is summarized, based on research of 1) grain orientations in ingots, 2) a metallurgical assessment of processing a large grain single cell cavity and a tube, 3) assessment of slip behavior of single crystal tensile samples extracted from a high purity ingot slice before and after annealing at 800 °C / 2 h, 4) development of crystal plasticity models based upon the single crystal experiments, and 5) assessment of how thermal conductivity is affected by strain, heat treatment, and exposure to hydrogen. Because of themore » large grains, the plastic anisotropy of deformation is exaggerated, and heterogeneous strains and localized defects are present to a much greater degree than expected in polycrystalline material, making it highly desirable to computationally anticipate potential forming problems before manufacturing cavities.« less

Stochastic and Deterministic Approaches to Gas-grain Modeling of Interstellar Sources

NASA Astrophysics Data System (ADS)

Vasyunin, Anton; Herbst, Eric; Caselli, Paola

During the last decade, our understanding of the chemistry on surfaces of interstellar grains has been significantly enchanced. Extensive laboratory studies have revealed complex structure and dynamics in interstellar ice analogues, thus making our knowledge much more detailed. In addition, the first qualitative investigations of new processes were made, such as non-thermal chemical desorption of species from dust grains into the gas. Not surprisingly, the rapid growth of knowledge about the physics and chemistry of interstellar ices led to the development of a new generation of astrochemical models. The models are typically characterized by more detailed treatments of the ice physics and chemistry than previously. The utilized numerical approaches vary greatly from microscopic models, in which every single molecule is traced, to ``mean field'' macroscopic models, which simulate the evolution of averaged characteristics of interstellar ices, such as overall bulk composition. While microscopic models based on a stochastic Monte Carlo approach are potentially able to simulate the evolution of interstellar ices with an account of most subtle effects found in a laboratory, their use is often impractical due to limited knowledge about star-forming regions and huge computational demands. On the other hand, deterministic macroscopic models that often utilize kinetic rate equations are computationally efficient but experience difficulties in incorporation of such potentially important effects as ice segregation or discreteness of surface chemical reactions. In my talk, I will review the state of the art in the development of gas-grain astrochemical models. I will discuss how to incorporate key features of ice chemistry and dynamics in the gas-grain astrochemical models, and how the incorporation of recent laboratory findings into gas-grain models helps to better match observations.

Multilevel model of polycrystalline materials: grain boundary sliding description

NASA Astrophysics Data System (ADS)

Sharifullina, E.; Shveykin, A.; Trusov, P.

2017-12-01

Material behavior description in a wide range of thermomechanical effects is one of the topical areas in mathematical modeling. Inclusion of grain boundary sliding as an important mechanism of polycrystalline material deformation at elevated temperatures and predominant deformation mechanism of metals and alloys in structural superplasticity allows to simulate various deformation regimes and their transitions (including superplasticity regime with switch-on and switch-off regimes). The paper is devoted to description of grain boundary sliding in structure of two-level model, based on crystal plasticity, and relations for determination the contribution of this mechanism to inelastic deformation. Some results are presented concerning computational experiments of polycrystalline representative volume deformation using developed model.

Computational discovery and in vivo validation of hnf4 as a regulatory gene in planarian regeneration.

PubMed

Lobo, Daniel; Morokuma, Junji; Levin, Michael

2016-09-01

Automated computational methods can infer dynamic regulatory network models directly from temporal and spatial experimental data, such as genetic perturbations and their resultant morphologies. Recently, a computational method was able to reverse-engineer the first mechanistic model of planarian regeneration that can recapitulate the main anterior-posterior patterning experiments published in the literature. Validating this comprehensive regulatory model via novel experiments that had not yet been performed would add in our understanding of the remarkable regeneration capacity of planarian worms and demonstrate the power of this automated methodology. Using the Michigan Molecular Interactions and STRING databases and the MoCha software tool, we characterized as hnf4 an unknown regulatory gene predicted to exist by the reverse-engineered dynamic model of planarian regeneration. Then, we used the dynamic model to predict the morphological outcomes under different single and multiple knock-downs (RNA interference) of hnf4 and its predicted gene pathway interactors β-catenin and hh Interestingly, the model predicted that RNAi of hnf4 would rescue the abnormal regenerated phenotype (tailless) of RNAi of hh in amputated trunk fragments. Finally, we validated these predictions in vivo by performing the same surgical and genetic experiments with planarian worms, obtaining the same phenotypic outcomes predicted by the reverse-engineered model. These results suggest that hnf4 is a regulatory gene in planarian regeneration, validate the computational predictions of the reverse-engineered dynamic model, and demonstrate the automated methodology for the discovery of novel genes, pathways and experimental phenotypes. michael.levin@tufts.edu. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Origins of GEMS Grains

NASA Technical Reports Server (NTRS)

Messenger, S.; Walker, R. M.

2012-01-01

Interplanetary dust particles (IDPs) collected in the Earth s stratosphere contain high abundances of submicrometer amorphous silicates known as GEMS grains. From their birth as condensates in the outflows of oxygen-rich evolved stars, processing in interstellar space, and incorporation into disks around new stars, amorphous silicates predominate in most astrophysical environments. Amorphous silicates were a major building block of our Solar System and are prominent in infrared spectra of comets. Anhydrous interplanetary dust particles (IDPs) thought to derive from comets contain abundant amorphous silicates known as GEMS (glass with embedded metal and sulfides) grains. GEMS grains have been proposed to be isotopically and chemically homogenized interstellar amorphous silicate dust. We evaluated this hypothesis through coordinated chemical and isotopic analyses of GEMS grains in a suite of IDPs to constrain their origins. GEMS grains show order of magnitude variations in Mg, Fe, Ca, and S abundances. GEMS grains do not match the average element abundances inferred for ISM dust containing on average, too little Mg, Fe, and Ca, and too much S. GEMS grains have complementary compositions to the crystalline components in IDPs suggesting that they formed from the same reservoir. We did not observe any unequivocal microstructural or chemical evidence that GEMS grains experienced prolonged exposure to radiation. We identified four GEMS grains having O isotopic compositions that point to origins in red giant branch or asymptotic giant branch stars and supernovae. Based on their O isotopic compositions, we estimate that 1-6% of GEMS grains are surviving circumstellar grains. The remaining 94-99% of GEMS grains have O isotopic compositions that are indistinguishable from terrestrial materials and carbonaceous chondrites. These isotopically solar GEMS grains either formed in the Solar System or were completely homogenized in the interstellar medium (ISM). However, the

Identification of Genomic Regions and the Isoamylase Gene for Reduced Grain Chalkiness in Rice

PubMed Central

Sun, Wenqian; Zhou, Qiaoling; Yao, Yue; Qiu, Xianjin; Xie, Kun; Yu, Sibin

2015-01-01

Grain chalkiness is an important grain quality related to starch granules in the endosperm. A high percentage of grain chalkiness is a major problem because it diminishes grain quality in rice. Here, we report quantitative trait loci identification for grain chalkiness using high-throughput single nucleotide polymorphism genotyping of a chromosomal segment substitution line population in which each line carried one or a few introduced japonica cultivar Nipponbare segments in the genetic background of the indica cultivar ZS97. Ten quantitative trait loci regions were commonly identified for the percentage of grain chalkiness and the degree of endosperm chalkiness. The allelic effects at nine of these quantitative trait loci reduced grain chalkiness. Furthermore, a quantitative trait locus (qPGC8-2) on chromosome 8 was validated in a chromosomal segment substitution line–derived segregation population, and had a stable effect on chalkiness in a multiple-environment evaluation of the near-isogenic lines. Residing on the qPGC8-2 region, the isoamylase gene (ISA1) was preferentially expressed in the endosperm and revealed some nucleotide polymorphisms between two varieties, Nipponbare and ZS97. Transgenic lines with suppression of ISA1 by RNA interference produced grains with 20% more chalkiness than the control. The results support that the gene may underlie qPGC8-2 for grain chalkiness. The multiple-environment trials of the near-isogenic lines also show that combination of the favorable alleles such as the ISA1 gene for low chalkiness and the GS3 gene for long grains considerably improved grain quality of ZS97, which proves useful for grain quality improvement in rice breeding programs. PMID:25790260

Scapular notching in reverse shoulder arthroplasty: validation of a computer impingement model.

PubMed

Roche, Christopher P; Marczuk, Yann; Wright, Thomas W; Flurin, Pierre-Henri; Grey, Sean G; Jones, Richard B; Routman, Howard D; Gilot, Gregory J; Zuckerman, Joseph D

2013-01-01

The purpose of this study is to validate a reverse shoulder computer impingement model and quantify the impact of implant position on scapular impingement by comparing it to that of a radiographic analysis of 256 patients who received the same prosthesis and were followed postoperatively for an average of 22.2 months. A geometric computer analysis quantified anterior and posterior scapular impingement as the humerus was internally and externally rotated at varying levels of abduction and adduction relative to a fixed scapula at defined glenoid implant positions. These impingement results were compared to radiographic study of 256 patients who were analyzed for notching, glenoid baseplate position, and glenosphere overhang. The computer model predicted no impingement at 0° humeral abduction in the scapular plane for the 38 mm, 42 mm, and 46 mm devices when the glenoid baseplate cage peg is positioned 18.6 mm, 20.4 mm, and 22.7 mm from the inferior glenoid rim (of the reamed glenoid) or when glenosphere overhang of 4.6 mm, 4.7 mm, and 4.5 mm was obtained with each size glenosphere, respectively. When compared to the radiographic analysis, the computer model correctly predicted impingement based upon glenoid base- plate position in 18 of 26 patients with scapular notching and based upon glenosphere overhang in 15 of 26 patients with scapular notching. Reverse shoulder implant positioning plays an important role in scapular notching. The results of this study demonstrate that the computer impingement model can effectively predict impingement based upon implant positioning in a majority of patients who developed scapular notching clinically. This computer analysis provides guidance to surgeons on implant positions that reduce scapular notching, a well-documented complication of reverse shoulder arthroplasty.

Con-Text: Text Detection for Fine-grained Object Classification.

PubMed

Karaoglu, Sezer; Tao, Ran; van Gemert, Jan C; Gevers, Theo

2017-05-24

This work focuses on fine-grained object classification using recognized scene text in natural images. While the state-of-the-art relies on visual cues only, this paper is the first work which proposes to combine textual and visual cues. Another novelty is the textual cue extraction. Unlike the state-of-the-art text detection methods, we focus more on the background instead of text regions. Once text regions are detected, they are further processed by two methods to perform text recognition i.e. ABBYY commercial OCR engine and a state-of-the-art character recognition algorithm. Then, to perform textual cue encoding, bi- and trigrams are formed between the recognized characters by considering the proposed spatial pairwise constraints. Finally, extracted visual and textual cues are combined for fine-grained classification. The proposed method is validated on four publicly available datasets: ICDAR03, ICDAR13, Con-Text and Flickr-logo. We improve the state-of-the-art end-to-end character recognition by a large margin of 15% on ICDAR03. We show that textual cues are useful in addition to visual cues for fine-grained classification. We show that textual cues are also useful for logo retrieval. Adding textual cues outperforms visual- and textual-only in fine-grained classification (70.7% to 60.3%) and logo retrieval (57.4% to 54.8%).

Verification, Validation, and Solution Quality in Computational Physics: CFD Methods Applied to Ice Sheet Physics

NASA Technical Reports Server (NTRS)

Thompson, David E.

2005-01-01

Procedures and methods for veri.cation of coding algebra and for validations of models and calculations used in the aerospace computational fluid dynamics (CFD) community would be ef.cacious if used by the glacier dynamics modeling community. This paper presents some of those methods, and how they might be applied to uncertainty management supporting code veri.cation and model validation for glacier dynamics. The similarities and differences between their use in CFD analysis and the proposed application of these methods to glacier modeling are discussed. After establishing sources of uncertainty and methods for code veri.cation, the paper looks at a representative sampling of veri.cation and validation efforts that are underway in the glacier modeling community, and establishes a context for these within an overall solution quality assessment. Finally, a vision of a new information architecture and interactive scienti.c interface is introduced and advocated.

HPC simulations of grain-scale spallation to improve thermal spallation drilling

NASA Astrophysics Data System (ADS)

Walsh, S. D.; Lomov, I.; Wideman, T. W.; Potter, J.

2012-12-01

Thermal spallation drilling and related hard-rock hole opening techniques are transformative technologies with the potential to dramatically reduce the costs associated with EGS well drilling and improve the productivity of new and existing wells. In contrast to conventional drilling methods that employ mechanical means to penetrate rock, thermal spallation methods fragment rock into small pieces ("spalls") without contact via the rapid transmission of heat to the rock surface. State-of-the-art constitutive models of thermal spallation employ Weibull statistical failure theory to represent the relationship between rock heterogeneity and its propensity to produce spalls when heat is applied to the rock surface. These models have been successfully used to predict such factors as penetration rate, spall-size distribution and borehole radius from drilling jet velocity and applied heat flux. A properly calibrated Weibull model would permit design optimization of thermal spallation drilling under geothermal field conditions. However, although useful for predicting system response in a given context, Weibull models are by their nature empirically derived. In the past, the parameters used in these models were carefully determined from laboratory tests, and thus model applicability was limited by experimental scope. This becomes problematic, for example, if simulating spall production at depths relevant for geothermal energy production, or modeling thermal spallation drilling in new rock types. Nevertheless, with sufficient computational resources, Weibull models could be validated in the absence of experimental data by explicit small-scale simulations that fully resolve rock grains. This presentation will discuss how high-fidelity simulations can be used to inform Weibull models of thermal spallation, and what these simulations reveal about the processes driving spallation at the grain-scale - in particular, the role that inter-grain boundaries and micro-pores play in the

Validation of Unsupervised Computer-Based Screening for Reading Disability in Greek Elementary Grades 3 and 4

ERIC Educational Resources Information Center

Protopapas, Athanassios; Skaloumbakas, Christos; Bali, Persefoni

2008-01-01

After reviewing past efforts related to computer-based reading disability (RD) assessment, we present a fully automated screening battery that evaluates critical skills relevant for RD diagnosis designed for unsupervised application in the Greek educational system. Psychometric validation in 301 children, 8-10 years old (grades 3 and 4; including…

Size and density distribution of very small dust grains in the Barnard 5 cloud

NASA Technical Reports Server (NTRS)

Lis, Dariusz C.; Leung, Chun Ming

1991-01-01

The effects of the temperature fluctuations in small graphite grains on the energy spectrum and the IR surface brightness of an isolated dust cloud heated externally by the interstellar radiation field were investigated using a series of models based on a radiation transport computer code. This code treats self-consistently the thermal coupling between the transient heating of very small dust grains and the equilibrium heating of conventional large grains. The model results were compared with the IRAS observations of the Barnard 5 (B5) cloud, showing that the 25-micron emission of the cloud must be produced by small grains with a 6-10 A radius, which also contribute about 50 percent to the observed 12-micron emission. The remaining 12 micron flux may be produced by the polycyclic aromatic hydrocarbons. The 60-and 100-micron radiation is dominated by emission from large grains heated under equilibrium conditions.

Irradiation-induced grain growth and defect evolution in nanocrystalline zirconia with doped grain boundaries

DOE PAGES

Dey, Sanchita; Mardinly, John; Wang, Yongqiang; ...

2016-05-27

Grain boundaries are effective sinks for radiation-induced defects, ultimately impacting the radiation tolerance of nanocrystalline materials (dense materials with nanosized grains) against net defect accumulation. However, irradiation-induced grain growth leads to grain boundary area decrease, shortening potential benefits of nanostructures. A possible approach to mitigate this is the introduction of dopants to target a decrease in grain boundary mobility or a reduction in grain boundary energy to eliminate driving forces for grain growth (using similar strategies as to control thermal growth). Here, in this study, we tested this concept in nanocrystalline zirconia doped with lanthanum. Although the dopant is observedmore » to segregate to the grain boundaries, causing grain boundary energy decrease and promoting dragging forces for thermally activated boundary movement, irradiation induced grain growth could not be avoided under heavy ion irradiation, suggesting a different growth mechanism as compared to thermal growth. Furthermore, it is apparent that reducing the grain boundary energy reduced the effectiveness of the grain boundary as sinks, and the number of defects in the doped material is higher than in undoped (La-free) YSZ.« less

Dynamically allocating sets of fine-grained processors to running computations

NASA Technical Reports Server (NTRS)

Middleton, David

1988-01-01

Researchers explore an approach to using general purpose parallel computers which involves mapping hardware resources onto computations instead of mapping computations onto hardware. Problems such as processor allocation, task scheduling and load balancing, which have traditionally proven to be challenging, change significantly under this approach and may become amenable to new attacks. Researchers describe the implementation of this approach used by the FFP Machine whose computation and communication resources are repeatedly partitioned into disjoint groups that match the needs of available tasks from moment to moment. Several consequences of this system are examined.

Optimisation and validation of the microwave-assisted extraction of phenolic compounds from rice grains.

PubMed

Setyaningsih, W; Saputro, I E; Palma, M; Barroso, C G

2015-02-15

A new microwave-assisted extraction (MAE) method has been investigated for the extraction of phenolic compounds from rice grains. The experimental conditions studied included temperature (125-175°C), microwave power (500-1000W), time (5-15min), solvent (10-90% EtOAc in MeOH) and solvent-to-sample ratio (10:1 to 20:1). The extraction variables were optimised by the response surface methodology. Extraction temperature and solvent were found to have a highly significant effect on the response value (p<0.0005) and the extraction time also had a significant effect (p<0.05). The optimised MAE conditions were as follows: extraction temperature 185°C, microwave power 1000W, extraction time 20min, solvent 100% MeOH, and solvent-to-sample ratio 10:1. The developed method had a high precision (in terms of CV: 5.3% for repeatability and 5.5% for intermediate precision). Finally, the new method was applied to real samples in order to investigate the presence of phenolic compounds in a wide variety of rice grains. Copyright © 2014 Elsevier Ltd. All rights reserved.

Development and validation of rear impact computer simulation model of an adult manual transit wheelchair with a seated occupant.

PubMed

Salipur, Zdravko; Bertocci, Gina

2010-01-01

It has been shown that ANSI WC19 transit wheelchairs that are crashworthy in frontal impact exhibit catastrophic failures in rear impact and may not be able to provide stable seating support and thus occupant protection for the wheelchair occupant. Thus far only limited sled test and computer simulation data have been available to study rear impact wheelchair safety. Computer modeling can be used as an economic and comprehensive tool to gain critical knowledge regarding wheelchair integrity and occupant safety. This study describes the development and validation of a computer model simulating an adult wheelchair-seated occupant subjected to a rear impact event. The model was developed in MADYMO and validated rigorously using the results of three similar sled tests conducted to specifications provided in the draft ISO/TC 173 standard. Outcomes from the model can provide critical wheelchair loading information to wheelchair and tiedown manufacturers, resulting in safer wheelchair designs for rear impact conditions. (c) 2009 IPEM. Published by Elsevier Ltd. All rights reserved.

The Effects of Grain Size and Texture on Dynamic Abnormal Grain Growth in Mo

NASA Astrophysics Data System (ADS)

Noell, Philip J.; Taleff, Eric M.

2016-10-01

This is the first report of abnormal grain morphologies specific to a Mo sheet material produced from a commercial-purity arc-melted ingot. Abnormal grains initiated and grew during plastic deformation of this material at temperatures of 1793 K and 1813 K (1520 °C and 1540 °C). This abnormal grain growth during high-temperature plastic deformation is termed dynamic abnormal grain growth, DAGG. DAGG in this material readily consumes nearly all grains near the sheet center while leaving many grains near the sheet surface unconsumed. Crystallographic texture, grain size, and other microstructural features are characterized. After recrystallization, a significant through-thickness variation in crystallographic texture exists in this material but does not appear to directly influence DAGG propagation. Instead, dynamic normal grain growth, which may be influenced by texture, preferentially occurs near the sheet surface prior to DAGG. The large grains thus produced near the sheet surface inhibit the subsequent growth of the abnormal grains produced by DAGG, which preferentially consume the finer grains near the sheet center. This produces abnormal grains that span the sheet center but leave unconsumed polycrystalline microstructure near the sheet surface. Abnormal grains are preferentially oriented with the < 110rangle approximately along the tensile axis. These results provide additional new evidence that boundary curvature is the primary driving force for DAGG in Mo.

Towards Test Driven Development for Computational Science with pFUnit

NASA Technical Reports Server (NTRS)

Rilee, Michael L.; Clune, Thomas L.

2014-01-01

Developers working in Computational Science & Engineering (CSE)/High Performance Computing (HPC) must contend with constant change due to advances in computing technology and science. Test Driven Development (TDD) is a methodology that mitigates software development risks due to change at the cost of adding comprehensive and continuous testing to the development process. Testing frameworks tailored for CSE/HPC, like pFUnit, can lower the barriers to such testing, yet CSE software faces unique constraints foreign to the broader software engineering community. Effective testing of numerical software requires a comprehensive suite of oracles, i.e., use cases with known answers, as well as robust estimates for the unavoidable numerical errors associated with implementation with finite-precision arithmetic. At first glance these concerns often seem exceedingly challenging or even insurmountable for real-world scientific applications. However, we argue that this common perception is incorrect and driven by (1) a conflation between model validation and software verification and (2) the general tendency in the scientific community to develop relatively coarse-grained, large procedures that compound numerous algorithmic steps.We believe TDD can be applied routinely to numerical software if developers pursue fine-grained implementations that permit testing, neatly side-stepping concerns about needing nontrivial oracles as well as the accumulation of errors. We present an example of a successful, complex legacy CSE/HPC code whose development process shares some aspects with TDD, which we contrast with current and potential capabilities. A mix of our proposed methodology and framework support should enable everyday use of TDD by CSE-expert developers.

Grain Entrapment Pressure on the Torso: Can You Breathe while Buried in Grain?

PubMed

Moore, Kevin G; Jones, Carol L

2017-04-26

The pressure applied to the chest and back of a simulated grain entrapment victim was measured. Pressure sensors were attached to the chest and back of a manikin that was buried in grain in the vertical position. Measurements were made in four grain types at four grain depths ranging from the top of the manikin's shoulders to 0.61 m (24 in.) over the head. The pressure ranged from 1.6 to 4.0 kPa (0.23 to 0.57 psi). Based on available physiological information, this amount of pressure is unlikely to limit the respiration of an otherwise healthy adult male victim. However, other factors, such as the victim's age, gender, and body position in the grain, may influence respiration. The aspiration of grain appears to be the most likely asphyxiation risk during grain bin entrapment. Entering a grain storage bin is inherently dangerous, and Occupational Safety and Health Administration (OSHA) guidelines for permit-required confined spaces and grain handling facilities must be followed. Due to the risk of grain aspiration during engulfment, the development of safety equipment that could help protect the airway of a victim should be investigated. Copyright© by the American Society of Agricultural Engineers.

Cohesion of Mm- to Cm-Sized Asteroid Simulant Grains: An Experimental Study

NASA Astrophysics Data System (ADS)

Brisset, Julie; Colwell, Joshua E.; Dove, Adrienne; Jarmak, Stephanie; Anderson, Seamus

2017-10-01

The regolith covering the surfaces of asteroids and planetary satellites is very different from terrestrial soil particles and subject to environmental conditions very different from what is found on Earth. The loose, unconsolidated granular material has angular-shaped grains and a broad size distribution. On small and airless bodies (<10 km), the solar wind leads to a depletion of fine grains (<100µm) on the surface. Ground observations of the two asteroids currently targeted by spacecraft, Ryugu (Hayabusa-2) and Bennu (OSIRIS-REx), indicate that their surfaces could be covered in mm- to cm-sized regolith grains. As these small bodies have surface gravity levels below 10-5g, g being the Earth surface gravity, the cohesion behavior of the regolith grains will dictate the asteroid’s surface morphology and its response to impact or spacecraft contact.Previous laboratory experiments on low-velocity impacts into regolith simulant with grain sizes <250 µm have revealed a transition of the grain behavior from a gravity-dominated regime to a cohesion-dominated regime when the local gravity level reaches values below 10-3g. This is in good agreement with analytical and simulation studies for these grain sizes. From the expected grain sizes at the surfaces of Ryugu and Bennu, we have now focused on larger grain sizes ranging from mm to cm. We have carried out a series of experiments to study the cohesion behavior of such larger grains of asteroid regolith simulant. The simulant used was CI Orgueil of Deep Space Industries. Experiments included laboratory tabletop avalanching, compression and shear force measurements, as well as low-velocity impacts under microgravity.Our goal is to determine if the grain size distribution has an influence on the cohesion behavior of the regolith and if we can validate numerical simulation results with experimental measurements. We will discuss the implications of our results for sample return or landing missions to small bodies such as

On the role of grain boundary character distribution in grain growth of Al-Mg alloys

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

Matsumoto, K.; Shibayanagi, T.; Umakoshi, Y.

1997-02-01

Grain growth behavior of recrystallized Al-Mg alloys containing 0.3 and 2.7 mass% Mg was investigated, focusing on the interconnection between development of the texture and grain boundary character distribution. An Al-0.3 mass% Mg alloy showed two stages in the change of microstructure during grain growth: the frequency of cube oriented grains and the {Sigma}1 boundary significantly increased at an early stage and then decreased. In the second stage a small amount of isolated large grains with the non-cube component grew and consumed the surrounding cube grains. In contrast, the frequency of cube oriented grains and the grain boundary character distributionmore » showed no significant change during grain growth of Al-2.7 mass% Mg. Small clusters composed of several cube grains containing {Sigma}1 boundaries were formed and their spatial distribution played an important role in the change of microstructure during grain growth. The effect of the spatial distribution on the grain growth behavior was discussed considering the energy balance at triple junctions of grain boundaries.« less

Reconstruction of 3d grain boundaries from rock thin sections, using polarised light

NASA Astrophysics Data System (ADS)

Markus Hammes, Daniel; Peternell, Mark

2016-04-01

Grain boundaries affect the physical and chemical properties of polycrystalline materials significantly by initiating reactions and collecting impurities (Birchenall, 1959), and play an essential role in recrystallization (Doherty et al. 1997). In particular, the shape and crystallographic orientation of grain boundaries reveal the deformation and annealing history of rocks (Kruhl and Peternell 2002, Kuntcheva et al. 2006). However, there is a lack of non-destructive and easy-to-use computer supported methods to determine grain boundary geometries in 3D. The only available instrument using optical light to measure grain boundary angles is still the polarising microscope with attached universal stage; operated manually and time-consuming in use. Here we present a new approach to determine 3d grain boundary orientations from 2D rock thin sections. The data is recorded by using an automatic fabric analyser microscope (Peternell et al., 2010). Due to its unique arrangement of 9 light directions the highest birefringence colour due to each light direction and crystal orientation (retardation) can be determined at each pixel in the field of view. Retardation profiles across grain boundaries enable the calculation of grain boundary angle and direction. The data for all positions separating the grains are combined and further processed. In combination with the lateral position of the grain boundary, acquired using the FAME software (Hammes and Peternell, in review), the data is used to reconstruct a 3d grain boundary model. The processing of data is almost fully automatic by using MATLAB®. Only minor manual input is required. The applicability was demonstrated on quartzite samples, but the method is not solely restricted on quartz grains and other birefringent polycrystalline materials could be used instead. References: Birchenall, C.E., 1959: Physical Metallurgy. McGraw-Hill, New York. Doherty, R.D., Hughes, D.A., Humphreys, F.J., Jonas, J.J., Juul Jensen, D., Kassner, M

A comparative computational study of coarse-grained and all-atom water models in shock Hugoniot states

NASA Astrophysics Data System (ADS)

Min, Sa Hoon; Berkowitz, Max L.

2018-04-01

We performed molecular dynamics simulations to study how well some of the water models used in simulations describe shocked states. Water in our simulations was described using three different models. One was an often-used all-atom TIP4P/2005 model, while the other two were coarse-grained models used with the MARTINI force field: non-polarizable and polarizable MARTINI water. The all-atom model provided results in good agreement with Hugoniot curves (for data on pressure versus specific volume or, equivalently, on shock wave velocity versus "piston" velocity) describing shocked states in the whole range of pressures (up to 11 GPa) under study. If simulations of shocked states of water using coarse-grained models were performed for short time periods, we observed that data obtained for shocked states at low pressure were fairly accurate compared to experimental Hugoniot curves. Polarizable MARTINI water still provided a good description of Hugoniot curves for pressures up to 11 GPa, while the results for the non-polarizable MARTINI water substantially deviated from the Hugoniot curves. We also calculated the temperature of the Hugoniot states and observed that for TIP4P/2005 water, they were consistent with those from theoretical calculations, while both coarse-grained models predicted much higher temperatures. These high temperatures for MARTINI water can be explained by the loss of degrees of freedom due to coarse-graining procedure.

Microscopic derivation of particle-based coarse-grained dynamics: Exact expression for memory function

NASA Astrophysics Data System (ADS)

Izvekov, Sergei

2017-03-01

We consider the generalized Langevin equations of motion describing exactly the particle-based coarse-grained dynamics in the classical microscopic ensemble that were derived recently within the Mori-Zwanzig formalism based on new projection operators [S. Izvekov, J. Chem. Phys. 138(13), 134106 (2013)]. The fundamental difference between the new family of projection operators and the standard Zwanzig projection operator used in the past to derive the coarse-grained equations of motion is that the new operators average out the explicit irrelevant trajectories leading to the possibility of solving the projected dynamics exactly. We clarify the definition of the projection operators and revisit the formalism to compute the projected dynamics exactly for the microscopic system in equilibrium. The resulting expression for the projected force is in the form of a "generalized additive fluctuating force" describing the departure of the generalized microscopic force associated with the coarse-grained coordinate from its projection. Starting with this key expression, we formulate a new exact formula for the memory function in terms of microscopic and coarse-grained conservative forces. We conclude by studying two independent limiting cases of practical importance: the Markov limit (vanishing correlations of projected force) and the limit of weak dependence of the memory function on the particle momenta. We present computationally affordable expressions which can be efficiently evaluated from standard molecular dynamics simulations.

Systematic methods for defining coarse-grained maps in large biomolecules.

PubMed

Zhang, Zhiyong

2015-01-01

Large biomolecules are involved in many important biological processes. It would be difficult to use large-scale atomistic molecular dynamics (MD) simulations to study the functional motions of these systems because of the computational expense. Therefore various coarse-grained (CG) approaches have attracted rapidly growing interest, which enable simulations of large biomolecules over longer effective timescales than all-atom MD simulations. The first issue in CG modeling is to construct CG maps from atomic structures. In this chapter, we review the recent development of a novel and systematic method for constructing CG representations of arbitrarily complex biomolecules, in order to preserve large-scale and functionally relevant essential dynamics (ED) at the CG level. In this ED-CG scheme, the essential dynamics can be characterized by principal component analysis (PCA) on a structural ensemble, or elastic network model (ENM) of a single atomic structure. Validation and applications of the method cover various biological systems, such as multi-domain proteins, protein complexes, and even biomolecular machines. The results demonstrate that the ED-CG method may serve as a very useful tool for identifying functional dynamics of large biomolecules at the CG level.

Gas-Grain Chemical Models: Inclusion of a Grain Size Distribution and a Study Of Young Stellar Objects in the Magellanic Clouds

NASA Astrophysics Data System (ADS)

Pauly, Tyler Andrew

2017-06-01

Computational models of interstellar gas-grain chemistry have aided in our understanding of star-forming regions. Chemical kinetics models rely on a network of chemical reactions and a set of physical conditions in which atomic and molecular species are allowed to form and react. We replace the canonical single grain-size in our chemical model MAGICKAL with a grain size distribution and analyze the effects on the chemical composition of the gas and grain surface in quiescent and collapsing dark cloud models. We find that a grain size distribution coupled with a temperature distribution across grain sizes can significantly affect the bulk ice composition when dust temperatures fall near critical values related to the surface binding energies of common interstellar chemical species. We then apply the updated model to a study of ice formation in the cold envelopes surrounding massive young stellar objects in the Magellanic Clouds. The Magellanic Clouds are local satellite galaxies of the Milky Way, and they provide nearby environments to study star formation at low metallicity. We expand the model calculation of dust temperature to include a treatment for increased interstellar radiation field intensity; we vary the radiation field to model the elevated dust temperatures observed in the Magellanic Clouds. We also adjust the initial elemental abundances used in the model, guided by observations of Magellanic Cloud HII regions. We are able to reproduce the relative ice fractions observed, indicating that metal depletion and elevated grain temperature are important drivers of the envelope ice composition. The observed shortfall in CO in Small Magellanic Cloud sources can be explained by a combination of reduced carbon abundance and increased grain temperatures. The models indicate that a large variation in radiation field strength is required to match the range of observed LMC abundances. CH 3OH abundance is found to be enhanced (relative to total carbon abundance) in

Multi-scale mechanics of granular solids from grain-resolved X-ray measurements

NASA Astrophysics Data System (ADS)

Hurley, R. C.; Hall, S. A.; Wright, J. P.

2017-11-01

This work discusses an experimental technique for studying the mechanics of three-dimensional (3D) granular solids. The approach combines 3D X-ray diffraction and X-ray computed tomography to measure grain-resolved strains, kinematics and contact fabric in the bulk of a granular solid, from which continuum strains, grain stresses, interparticle forces and coarse-grained elasto-plastic moduli can be determined. We demonstrate the experimental approach and analysis of selected results on a sample of 1099 stiff, frictional grains undergoing multiple uniaxial compression cycles. We investigate the inter-particle force network, elasto-plastic moduli and associated length scales, reversibility of mechanical responses during cyclic loading, the statistics of microscopic responses and microstructure-property relationships. This work serves to highlight both the fundamental insight into granular mechanics that is furnished by combined X-ray measurements and describes future directions in the field of granular materials that can be pursued with such approaches.

Grain Handling and Storage.

ERIC Educational Resources Information Center

Harris, Troy G.; Minor, John

This text for a secondary- or postecondary-level course in grain handling and storage contains ten chapters. Chapter titles are (1) Introduction to Grain Handling and Storage, (2) Elevator Safety, (3) Grain Grading and Seed Identification, (4) Moisture Control, (5) Insect and Rodent Control, (6) Grain Inventory Control, (7) Elevator Maintenance,…

Grain Grading and Handling.

ERIC Educational Resources Information Center

Rendleman, Matt; Legacy, James

This publication provides an introduction to grain grading and handling for adult students in vocational and technical education programs. Organized in five chapters, the booklet provides a brief overview of the jobs performed at a grain elevator and of the techniques used to grade grain. The first chapter introduces the grain industry and…

CACTUS: Calculator and Computer Technology User Service.

ERIC Educational Resources Information Center

Hyde, Hartley

1998-01-01

Presents an activity in which students use computer-based spreadsheets to find out how much grain should be added to a chess board when a grain of rice is put on the first square, the amount is doubled for the next square, and the chess board is covered. (ASK)

Computer Attitude and eLearning Self-Efficacy of Undergraduate Students: Validating Potential Acceptance and Use of Online Learning Systems in Ghana

ERIC Educational Resources Information Center

Larbi-Apau, Josephine; Oti-Boadi, Mabel; Tetteh, Albert

2018-01-01

Both computer attitude and eLearning self-efficacy are critical complementary factors in determining confidence levels and behavioral belief systems, and can directly affect students' actions, performances and achievements. This study applied a multidimensional construct in validating computer attitude and eLearning self-efficacy of Psychology…

Hormonal Changes in the Grains of Rice Subjected to Water Stress during Grain Filling1

PubMed Central

Yang, Jianchang; Zhang, Jianhua; Wang, Zhiqing; Zhu, Qingsen; Wang, Wei

2001-01-01

Lodging-resistant rice (Oryza sativa) cultivars usually show slow grain filling when nitrogen is applied in large amounts. This study investigated the possibility that a hormonal change may mediate the effect of water deficit that enhances whole plant senescence and speeds up grain filling. Two rice cultivars showing high lodging resistance and slow grain filling were field grown and applied with either normal or high amount nitrogen (HN) at heading. Well-watered and water-stressed (WS) treatments were imposed 9 days post anthesis to maturity. Results showed that WS increased partitioning of fixed 14CO2 into grains, accelerated the grain filling rate but shortened the grain filling period, whereas the HN did the opposite way. Cytokinin (zeatin + zeatin riboside) and indole-3-acetic acid contents in the grains transiently increased at early filling stage and WS treatments hastened their declines at the late grain filling stage. Gibberellins (GAs; GA1 + GA4) in the grains were also high at early grain filling but HN enhanced, whereas WS substantially reduced, its accumulation. Opposite to GAs, abscisic acid (ABA) in the grains was low at early grain filling but WS remarkably enhanced its accumulation. The peak values of ABA were significantly correlated with the maximum grain filling rates (r = 0.92**, P < 0.01) and the partitioning of fixed 14C into grains (r = 0.95**, P < 0.01). Exogenously applied ABA on pot-grown HN rice showed similar results as those by WS. Results suggest that an altered hormonal balance in rice grains by water stress during grain filling, especially a decrease in GAs and an increase in ABA, enhances the remobilization of prestored carbon to the grains and accelerates the grain filling rate. PMID:11553759

Unconstrained Structure Formation in Coarse-Grained Protein Simulations

NASA Astrophysics Data System (ADS)

Bereau, Tristan

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

The Effects of Grain Size and Temperature Distributions on the Formation of Interstellar Ice Mantles

NASA Astrophysics Data System (ADS)

Pauly, Tyler; Garrod, Robin T.

2016-02-01

Computational models of interstellar gas-grain chemistry have historically adopted a single dust-grain size of 0.1 micron, assumed to be representative of the size distribution present in the interstellar medium. Here, we investigate the effects of a broad grain-size distribution on the chemistry of dust-grain surfaces and the subsequent build-up of molecular ices on the grains, using a three-phase gas-grain chemical model of a quiescent dark cloud. We include an explicit treatment of the grain temperatures, governed both by the visual extinction of the cloud and the size of each individual grain-size population. We find that the temperature difference plays a significant role in determining the total bulk ice composition across the grain-size distribution, while the effects of geometrical differences between size populations appear marginal. We also consider collapse from a diffuse to a dark cloud, allowing dust temperatures to fall. Under the initial diffuse conditions, small grains are too warm to promote grain-mantle build-up, with most ices forming on the mid-sized grains. As collapse proceeds, the more abundant, smallest grains cool and become the dominant ice carriers; the large population of small grains means that this ice is distributed across many grains, with perhaps no more than 40 monolayers of ice each (versus several hundred assuming a single grain size). This effect may be important for the subsequent processing and desorption of the ice during the hot-core phase of star formation, exposing a significant proportion of the ice to the gas phase, increasing the importance of ice-surface chemistry and surface-gas interactions.

iLid: Low-power Sensing of Fatigue and Drowsiness Measures on a Computational Eyeglass

PubMed Central

ROSTAMINIA, SOHA; MAYBERRY, ADDISON; GANESAN, DEEPAK; MARLIN, BENJAMIN; GUMMESON, JEREMY

2018-01-01

The ability to monitor eye closures and blink patterns has long been known to enable accurate assessment of fatigue and drowsiness in individuals. Many measures of the eye are known to be correlated with fatigue including coarse-grained measures like the rate of blinks as well as fine-grained measures like the duration of blinks and the extent of eye closures. Despite a plethora of research validating these measures, we lack wearable devices that can continually and reliably monitor them in the natural environment. In this work, we present a low-power system, iLid, that can continually sense fine-grained measures such as blink duration and Percentage of Eye Closures (PERCLOS) at high frame rates of 100fps. We present a complete solution including design of the sensing, signal processing, and machine learning pipeline; implementation on a prototype computational eyeglass platform; and extensive evaluation under many conditions including illumination changes, eyeglass shifts, and mobility. Our results are very encouraging, showing that we can detect blinks, blink duration, eyelid location, and fatigue-related metrics such as PERCLOS with less than a few percent error. PMID:29417956

Use of the FDA nozzle model to illustrate validation techniques in computational fluid dynamics (CFD) simulations

PubMed Central

Hariharan, Prasanna; D’Souza, Gavin A.; Horner, Marc; Morrison, Tina M.; Malinauskas, Richard A.; Myers, Matthew R.

2017-01-01

A “credible” computational fluid dynamics (CFD) model has the potential to provide a meaningful evaluation of safety in medical devices. One major challenge in establishing “model credibility” is to determine the required degree of similarity between the model and experimental results for the model to be considered sufficiently validated. This study proposes a “threshold-based” validation approach that provides a well-defined acceptance criteria, which is a function of how close the simulation and experimental results are to the safety threshold, for establishing the model validity. The validation criteria developed following the threshold approach is not only a function of Comparison Error, E (which is the difference between experiments and simulations) but also takes in to account the risk to patient safety because of E. The method is applicable for scenarios in which a safety threshold can be clearly defined (e.g., the viscous shear-stress threshold for hemolysis in blood contacting devices). The applicability of the new validation approach was tested on the FDA nozzle geometry. The context of use (COU) was to evaluate if the instantaneous viscous shear stress in the nozzle geometry at Reynolds numbers (Re) of 3500 and 6500 was below the commonly accepted threshold for hemolysis. The CFD results (“S”) of velocity and viscous shear stress were compared with inter-laboratory experimental measurements (“D”). The uncertainties in the CFD and experimental results due to input parameter uncertainties were quantified following the ASME V&V 20 standard. The CFD models for both Re = 3500 and 6500 could not be sufficiently validated by performing a direct comparison between CFD and experimental results using the Student’s t-test. However, following the threshold-based approach, a Student’s t-test comparing |S-D| and |Threshold-S| showed that relative to the threshold, the CFD and experimental datasets for Re = 3500 were statistically similar and

Homotypic and Heterotypic Continuity of Fine-Grained Temperament during Infancy, Toddlerhood, and Early Childhood

ERIC Educational Resources Information Center

Putnam, Samuel P.; Rothbart, Mary K.; Gartstein, Maria A.

2008-01-01

Longitudinal continuity was investigated for fine-grained and factor-level aspects of temperament measured with the Infant Behaviour Questionnaire-Revised (IBQ-R), Early Childhood Behaviour Questionnaire (ECBQ), and Children's Behaviour Questionnaire (CBQ). Considerable homotypic continuity was found. Convergent and discriminant validity of the…

Numerical investigation on the regression rate of hybrid rocket motor with star swirl fuel grain

NASA Astrophysics Data System (ADS)

Zhang, Shuai; Hu, Fan; Zhang, Weihua

2016-10-01

Although hybrid rocket motor is prospected to have distinct advantages over liquid and solid rocket motor, low regression rate and insufficient efficiency are two major disadvantages which have prevented it from being commercially viable. In recent years, complex fuel grain configurations are attractive in overcoming the disadvantages with the help of Rapid Prototyping technology. In this work, an attempt has been made to numerically investigate the flow field characteristics and local regression rate distribution inside the hybrid rocket motor with complex star swirl grain. A propellant combination with GOX and HTPB has been chosen. The numerical model is established based on the three dimensional Navier-Stokes equations with turbulence, combustion, and coupled gas/solid phase formulations. The calculated fuel regression rate is compared with the experimental data to validate the accuracy of numerical model. The results indicate that, comparing the star swirl grain with the tube grain under the conditions of the same port area and the same grain length, the burning surface area rises about 200%, the spatially averaged regression rate rises as high as about 60%, and the oxidizer can combust sufficiently due to the big vortex around the axis in the aft-mixing chamber. The combustion efficiency of star swirl grain is better and more stable than that of tube grain.

Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

NASA Astrophysics Data System (ADS)

Patrone, Paul N.; Rosch, Thomas W.; Phelan, Frederick R.

2016-04-01

Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics. In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and numerical analysis, to address this problem. The key idea behind our approach is to introduce a Bayesian correction algorithm that uses functional derivatives of CG simulations to rapidly and inexpensively recalibrate initial estimates f0 of forces anchored by standard methods such as force-matching. Taking density-temperature relationships as a running example, we demonstrate that this algorithm, in concert with various interpolation schemes, can be used to efficiently compute physically reasonable force curves on a fine grid of state-points. Importantly, we show that our workflow is robust to several choices available to the modeler, including the interpolation schemes and tools used to construct f0. In a related vein, we also demonstrate that our approach can speed up coarse-graining by reducing the number of atomistic simulations needed as inputs to standard methods for generating CG forces.

Grain Size as a Control for Melt Focusing Beneath Mid-Ocean Ridges

NASA Astrophysics Data System (ADS)

Turner, A.; Katz, R. F.; Behn, M. D.

2015-12-01

Grain size is a fundamental control on both the rheology and permeability of the mantle. These properties, in turn, affect the transport of melt beneath mid-ocean ridges. Previous models of grain size beneath ridges have considered only the single-phase problem of dynamic recrystallisation and the resultant pattern of grain-size variation [1,2]. These models have not coupled the spatially variable grain-size field to two-phase (partially molten) mechanics to investigate the implications of spatially variable grain size on melt transport. Here, we present new results from numerical models that investigate the consequences of this coupling. In our two-dimensional, two-phase model the grain-size is coupled to both the permeability and rheology. The rheology is strain-rate and grain-size dependent. For simplicity, however, the grain-size field is not computed dynamically — rather, it is imposed from a single-phase, steady-state model [1] that is based on the "wattmeter" theory [3]. Our calculations predicts that a spatially variable grain size field can promote focusing of melt towards the ridge axis. This focusing is distinct from the commonly discussed, sub-lithospheric decompaction channel [4]. Furthermore, our model predicts that the shape of the partially molten region is sensitive to rheological parameters associated with grain size. The comparison of this shape with observations [5] may help to constrain the rheology of the upper mantle beneath mid-ocean ridges. References: [1] Turner et al., Geochem. Geophys. Geosyst., 16, 925-946, 2015. [2] Behn et al., EPSL, 282, 178-189, 2009. [3] Austin and Evans, Geology, 35:343-346, 2007. [4] Sparks and Parmentier, EPSL, 105, 368-377, 1991. [5] Key et al., Nature, 495, 499-502, 2013.

Dietary intake of whole grains.

PubMed

Cleveland, L E; Moshfegh, A J; Albertson, A M; Goldman, J D

2000-06-01

The objective of this study was to provide national estimates of whole-grain intake in the United States, identify major dietary sources of whole grains and compare food and nutrient intakes of whole-grain consumers and nonconsumers. Data were collected from 9,323 individuals age 20 years and older in USDA's 1994-96 Continuing Survey of Food Intakes by Individuals through in-person interviews on two non-consecutive days using a multiple-pass 24-hour recall method. Foods reported by respondents were quantified in servings as defined by the Food Guide Pyramid using a new database developed by the USDA. Whole-grain and nonwhole-grain servings were determined based on the proportion, by weight, of the grain ingredients in each food that were whole grain and nonwhole grain. Sampling weights were applied to provide national probability estimates adjusted for differential rates of selection and nonresponse. Then, t tests were used to assess statistically significant differences in intakes of nutrients and food groups by whole-grain consumers and nonconsumers. According to the 1994-96 survey, U.S. adults consumed an average of 6.7 servings of grain products per day; 1.0 serving was whole grain. Thirty-six percent averaged less than one whole-grain serving per day based on two days of intake data, and only eight percent met the recommendation to eat at least three servings per day. Yeast breads and breakfast cereals each provided almost one-third of the whole-grain servings, grain-based snacks provided about one-fifth, and less than one-tenth came from quick breads, pasta, rice, cakes, cookies, pies, pastries and miscellaneous grains. Whole-grain consumers had significantly better nutrient profiles than nonconsumers, including higher intakes of vitamins and minerals as percentages of 1989 Recommended Dietary Allowances and as nutrients per 1,000 kilocalories, and lower intakes of total fat, saturated fat and added sugars as percentages of food energy. Consumers were

Increased Night Temperature Negatively Affects Grain Yield, Biomass and Grain Number in Chilean Quinoa

PubMed Central

Lesjak, Jurka; Calderini, Daniel F.

2017-01-01

Quinoa high nutritive value increases interest worldwide, especially as a crop that could potentially feature in different cropping systems, however, climate change, particularly rising temperatures, challenges this and other crop species. Currently, only limited knowledge exists regarding the grain yield and other key traits response to higher temperatures of this crop, especially to increased night temperatures. In this context, the main objective of this study was to evaluate the effect of increased night temperature on quinoa yield, grain number, individual grain weight and processes involved in crop growth under the environmental conditions (control treatment) and night thermal increase at two phases: flowering (T1) and grain filling (T2) in southern Chile. A commercial genotype, Regalona, and a quinoa accession (Cod. BO5, N°191, grain bank from Semillas Baer, hereby referred to as Accession) were used, due to their adaptability to Southern Chilean conditions and contrasting grain yield potential, grain weight and size of plants. Temperature was increased ≈4°C above the ambient from 8 pm until 9 am the next morning. Control treatments reached a high grain yield (600 and 397 g m-2, i.e., Regalona and Accession). Temperature increase reduced grain yield by 31% under T1 treatment and 12% when under T2 in Regalona and 23 and 26% in Accession, respectively. Aboveground biomass was negatively affected by the thermal treatments and a positive linear association was found between grain yield and aboveground biomass across treatments. By contrast, the harvest index was unaffected either by genotype, or by thermal treatments. Grain number was significantly affected between treatments and this key trait was linearly associated with grain yield. On the other hand, grain weight showed a narrow range of variation across treatments. Additionally, leaf area index was not affected, but significant differences were found in SPAD values at the end of T1 treatment, compared

Fine-grained parallel RNAalifold algorithm for RNA secondary structure prediction on FPGA

PubMed Central

Xia, Fei; Dou, Yong; Zhou, Xingming; Yang, Xuejun; Xu, Jiaqing; Zhang, Yang

2009-01-01

Background In the field of RNA secondary structure prediction, the RNAalifold algorithm is one of the most popular methods using free energy minimization. However, general-purpose computers including parallel computers or multi-core computers exhibit parallel efficiency of no more than 50%. Field Programmable Gate-Array (FPGA) chips provide a new approach to accelerate RNAalifold by exploiting fine-grained custom design. Results RNAalifold shows complicated data dependences, in which the dependence distance is variable, and the dependence direction is also across two dimensions. We propose a systolic array structure including one master Processing Element (PE) and multiple slave PEs for fine grain hardware implementation on FPGA. We exploit data reuse schemes to reduce the need to load energy matrices from external memory. We also propose several methods to reduce energy table parameter size by 80%. Conclusion To our knowledge, our implementation with 16 PEs is the only FPGA accelerator implementing the complete RNAalifold algorithm. The experimental results show a factor of 12.2 speedup over the RNAalifold (ViennaPackage – 1.6.5) software for a group of aligned RNA sequences with 2981-residue running on a Personal Computer (PC) platform with Pentium 4 2.6 GHz CPU. PMID:19208138

A Phase Field Study of the Effect of Microstructure Grain Size Heterogeneity on Grain Growth

NASA Astrophysics Data System (ADS)

Crist, David J. D.

Recent studies conducted with sharp-interface models suggest a link between the spatial distribution of grain size variance and average grain growth rate. This relationship and its effect on grain growth rate was examined using the diffuse-interface Phase Field Method on a series of microstructures with different degrees of grain size gradation. Results from this work indicate that the average grain growth rate has a positive correlation with the average grain size dispersion for phase field simulations, confirming previous observations. It is also shown that the grain growth rate in microstructures with skewed grain size distributions is better measured through the change in the volume-weighted average grain size than statistical mean grain size. This material is based upon work supported by the National Science Foundation under Grant No. 1334283. The NSF project title is "DMREF: Real Time Control of Grain Growth in Metals" and was awarded by the Civil, Mechanical and Manufacturing Innovation division under the Designing Materials to Revolutionize and Engineer our Future (DMREF) program.

Modeling of Grain Size Distribution of Tsunami Sand Deposits in V-shaped Valley of Numanohama During the 2011 Tohoku Tsunami

NASA Astrophysics Data System (ADS)

Gusman, A. R.; Satake, K.; Goto, T.; Takahashi, T.

2016-12-01

Estimating tsunami amplitude from tsunami sand deposit has been a challenge. The grain size distribution of tsunami sand deposit may have correlation with tsunami inundation process, and further with its source characteristics. In order to test this hypothesis, we need a tsunami sediment transport model that can accurately estimate grain size distribution of tsunami deposit. Here, we built and validate a tsunami sediment transport model that can simulate grain size distribution. Our numerical model has three layers which are suspended load layer, active bed layer, and parent bed layer. The two bed layers contain information about the grain size distribution. This numerical model can handle a wide range of grain sizes from 0.063 (4 ϕ) to 5.657 mm (-2.5 ϕ). We apply the numerical model to simulate the sedimentation process during the 2011 Tohoku earthquake in Numanohama, Iwate prefecture, Japan. The grain size distributions at 15 sample points along a 900 m transect from the beach are used to validate the tsunami sediment transport model. The tsunami deposits are dominated by coarse sand with diameter of 0.5 - 1 mm and their thickness are up to 25 cm. Our tsunami model can well reproduce the observed tsunami run-ups that are ranged from 16 to 34 m along the steep valley in Numanohama. The shapes of the simulated grain size distributions at many sample points located within 300 m from the shoreline are similar to the observations. The differences between observed and simulated peak of grain size distributions are less than 1 ϕ. Our result also shows that the simulated sand thickness distribution along the transect is consistent with the observation.

A Rare Allele of GS2 Enhances Grain Size and Grain Yield in Rice.

PubMed

Hu, Jiang; Wang, Yuexing; Fang, Yunxia; Zeng, Longjun; Xu, Jie; Yu, Haiping; Shi, Zhenyuan; Pan, Jiangjie; Zhang, Dong; Kang, Shujing; Zhu, Li; Dong, Guojun; Guo, Longbiao; Zeng, Dali; Zhang, Guangheng; Xie, Lihong; Xiong, Guosheng; Li, Jiayang; Qian, Qian

2015-10-05

Grain size determines grain weight and affects grain quality. Several major quantitative trait loci (QTLs) regulating grain size have been cloned; however, our understanding of the underlying mechanism that regulates the size of rice grains remains fragmentary. Here, we report the cloning and characterization of a dominant QTL, grain size on chromosome 2 (GS2), which encodes Growth-Regulating Factor 4 (OsGRF4), a transcriptional regulator. GS2 localizes to the nucleus and may act as a transcription activator. A rare mutation of GS2 affecting the binding site of a microRNA, OsmiR396c, causes elevated expression of GS2/OsGRF4. The increase in GS2 expression leads to larger cells and increased numbers of cells, which thus enhances grain weight and yield. The introduction of this rare allele of GS2/OsGRF4 into rice cultivars could significantly enhance grain weight and increase grain yield, with possible applications in breeding high-yield rice varieties. Copyright © 2015 The Author. Published by Elsevier Inc. All rights reserved.

Experimentally validated computational modeling of organic binder burnout from green ceramic compacts

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

Ewsuk, K.G.; Cochran, R.J.; Blackwell, B.F.

The properties and performance of a ceramic component is determined by a combination of the materials from which it was fabricated and how it was processed. Most ceramic components are manufactured by dry pressing a powder/binder system in which the organic binder provides formability and green compact strength. A key step in this manufacturing process is the removal of the binder from the powder compact after pressing. The organic binder is typically removed by a thermal decomposition process in which heating rate, temperature, and time are the key process parameters. Empirical approaches are generally used to design the burnout time-temperaturemore » cycle, often resulting in excessive processing times and energy usage, and higher overall manufacturing costs. Ideally, binder burnout should be completed as quickly as possible without damaging the compact, while using a minimum of energy. Process and computational modeling offer one means to achieve this end. The objective of this study is to develop an experimentally validated computer model that can be used to better understand, control, and optimize binder burnout from green ceramic compacts.« less

Evolution of grain boundary character distributions in alloy 825 tubes during high temperature annealing: Is grain boundary engineering achieved through recrystallization or grain growth?

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

Bai, Qin; Zhao, Qing

Grain boundary engineering (GBE) of nickel-based alloy 825 tubes was carried out with different cold drawing deformations by using a draw-bench on a factory production line and subsequent annealing at various temperatures. The microstructure evolution of alloy 825 during thermal-mechanical processing (TMP) was characterized by means of the electron backscatter diffraction (EBSD) technique to study the TMP effects on the grain boundary network and the evolution of grain boundary character distributions during high temperature annealing. The results showed that the proportion of ∑ 3{sup n} coincidence site lattice (CSL) boundaries of alloy 825 tubes could be increased to > 75%more » by the TMP of 5% cold drawing and subsequent annealing at 1050 °C for 10 min. The microstructures of the partially recrystallized samples and the fully recrystallized samples suggested that the proportion of low ∑ CSL grain boundaries depended on the annealing time. The frequency of low ∑ CSL grain boundaries increases rapidly with increasing annealing time associating with the formation of large-size highly-twinned grains-cluster microstructure during recrystallization. However, upon further increasing annealing time, the frequency of low ∑ CSL grain boundaries decreased markedly during grain growth. So it is concluded that grain boundary engineering is achieved through recrystallization rather than grain growth. - Highlights: •The grain boundary engineering (GBE) is applicable to 825 tubes. •GBE is achieved through recrystallization rather than grain growth. •The low ∑ CSL grain boundaries in 825 tubes can be increased to > 75%.« less

Deep learning-based fine-grained car make/model classification for visual surveillance

NASA Astrophysics Data System (ADS)

Gundogdu, Erhan; Parıldı, Enes Sinan; Solmaz, Berkan; Yücesoy, Veysel; Koç, Aykut

2017-10-01

Fine-grained object recognition is a potential computer vision problem that has been recently addressed by utilizing deep Convolutional Neural Networks (CNNs). Nevertheless, the main disadvantage of classification methods relying on deep CNN models is the need for considerably large amount of data. In addition, there exists relatively less amount of annotated data for a real world application, such as the recognition of car models in a traffic surveillance system. To this end, we mainly concentrate on the classification of fine-grained car make and/or models for visual scenarios by the help of two different domains. First, a large-scale dataset including approximately 900K images is constructed from a website which includes fine-grained car models. According to their labels, a state-of-the-art CNN model is trained on the constructed dataset. The second domain that is dealt with is the set of images collected from a camera integrated to a traffic surveillance system. These images, which are over 260K, are gathered by a special license plate detection method on top of a motion detection algorithm. An appropriately selected size of the image is cropped from the region of interest provided by the detected license plate location. These sets of images and their provided labels for more than 30 classes are employed to fine-tune the CNN model which is already trained on the large scale dataset described above. To fine-tune the network, the last two fully-connected layers are randomly initialized and the remaining layers are fine-tuned in the second dataset. In this work, the transfer of a learned model on a large dataset to a smaller one has been successfully performed by utilizing both the limited annotated data of the traffic field and a large scale dataset with available annotations. Our experimental results both in the validation dataset and the real field show that the proposed methodology performs favorably against the training of the CNN model from scratch.

Grain dust and the lungs.

PubMed Central

Chan-Yeung, M.; Ashley, M. J.; Grzybowski, S.

1978-01-01

Grain dust is composed of a large number of materials, including various types of grain and their disintegration products, silica, fungi, insects and mites. The clinical syndromes described in relation to exposure to grain dust are chronic bronchitis, grain dust asthma, extrinsic allergic alveolitis, grain fever and silo-filler's lung. Rhinitis and conjunctivitis are also common in grain workers. While the concentration and the quality of dust influence the frequency and the type of clinical syndrome in grain workers, host factors are also important. Of the latter, smoking is the most important factor influencing the frequency of chronic bronchitis. The role of atopy and of bronchial hyperreactivity in grain dust asthma has yet to be assessed. Several well designed studies are currently being carried out in North America not only to delineate the frequency of the respiratory abnormalities, the pathogenetic mechanisms and the host factors, but also to establish a meaningful threshold limit concentration for grain dust. Images p1272-a PMID:348288

A parallelized three-dimensional cellular automaton model for grain growth during additive manufacturing

NASA Astrophysics Data System (ADS)

Lian, Yanping; Lin, Stephen; Yan, Wentao; Liu, Wing Kam; Wagner, Gregory J.

2018-05-01

In this paper, a parallelized 3D cellular automaton computational model is developed to predict grain morphology for solidification of metal during the additive manufacturing process. Solidification phenomena are characterized by highly localized events, such as the nucleation and growth of multiple grains. As a result, parallelization requires careful treatment of load balancing between processors as well as interprocess communication in order to maintain a high parallel efficiency. We give a detailed summary of the formulation of the model, as well as a description of the communication strategies implemented to ensure parallel efficiency. Scaling tests on a representative problem with about half a billion cells demonstrate parallel efficiency of more than 80% on 8 processors and around 50% on 64; loss of efficiency is attributable to load imbalance due to near-surface grain nucleation in this test problem. The model is further demonstrated through an additive manufacturing simulation with resulting grain structures showing reasonable agreement with those observed in experiments.

A parallelized three-dimensional cellular automaton model for grain growth during additive manufacturing

NASA Astrophysics Data System (ADS)

Lian, Yanping; Lin, Stephen; Yan, Wentao; Liu, Wing Kam; Wagner, Gregory J.

2018-01-01

In this paper, a parallelized 3D cellular automaton computational model is developed to predict grain morphology for solidification of metal during the additive manufacturing process. Solidification phenomena are characterized by highly localized events, such as the nucleation and growth of multiple grains. As a result, parallelization requires careful treatment of load balancing between processors as well as interprocess communication in order to maintain a high parallel efficiency. We give a detailed summary of the formulation of the model, as well as a description of the communication strategies implemented to ensure parallel efficiency. Scaling tests on a representative problem with about half a billion cells demonstrate parallel efficiency of more than 80% on 8 processors and around 50% on 64; loss of efficiency is attributable to load imbalance due to near-surface grain nucleation in this test problem. The model is further demonstrated through an additive manufacturing simulation with resulting grain structures showing reasonable agreement with those observed in experiments.

Validation of a Computational Fluid Dynamics (CFD) Code for Supersonic Axisymmetric Base Flow

NASA Technical Reports Server (NTRS)

Tucker, P. Kevin

1993-01-01

The ability to accurately and efficiently calculate the flow structure in the base region of bodies of revolution in supersonic flight is a significant step in CFD code validation for applications ranging from base heating for rockets to drag for protectives. The FDNS code is used to compute such a flow and the results are compared to benchmark quality experimental data. Flowfield calculations are presented for a cylindrical afterbody at M = 2.46 and angle of attack a = O. Grid independent solutions are compared to mean velocity profiles in the separated wake area and downstream of the reattachment point. Additionally, quantities such as turbulent kinetic energy and shear layer growth rates are compared to the data. Finally, the computed base pressures are compared to the measured values. An effort is made to elucidate the role of turbulence models in the flowfield predictions. The level of turbulent eddy viscosity, and its origin, are used to contrast the various turbulence models and compare the results to the experimental data.

Strontium and barium isotopes in presolar silicon carbide grains measured with CHILI-two types of X grains

NASA Astrophysics Data System (ADS)

Stephan, Thomas; Trappitsch, Reto; Davis, Andrew M.; Pellin, Michael J.; Rost, Detlef; Savina, Michael R.; Jadhav, Manavi; Kelly, Christopher H.; Gyngard, Frank; Hoppe, Peter; Dauphas, Nicolas

2018-01-01

We used CHILI, the Chicago Instrument for Laser Ionization, a new resonance ionization mass spectrometer developed for isotopic analysis of small samples, to analyze strontium, zirconium, and barium isotopes in 22 presolar silicon carbide grains. Twenty of the grains showed detectable strontium and barium, but none of the grains had enough zirconium to be detected with CHILI. Nine grains were excluded from further consideration since they showed very little signals (<1000 counts) for strontium as well as for barium. Among the 11 remaining grains, we found three X grains. The discovery of three supernova grains among only 22 grains was fortuitous, because only ∼1% of presolar silicon carbide grains are type X, but was confirmed by silicon isotopic measurements of grain residues with NanoSIMS. While one of the X grains showed strontium and barium isotope patterns expected for supernova grains, the two other supernova grains have 87Sr/86Sr < 0.5, values never observed in any natural sample before. From their silicon isotope ratios, the latter two grains can be classified as X2 grains, while the former grain belongs to the more common X1 group. The differences of these grains in strontium and barium isotopic composition constrain their individual formation conditions in Type II supernovae.

Identification and Expression Analysis of microRNAs at the Grain Filling Stage in Rice(Oryza sativa L.)via Deep Sequencing

PubMed Central

Yi, Rong; Zhu, Zhixuan; Hu, Jihong; Qian, Qian; Dai, Jincheng; Ding, Yi

2013-01-01

MicroRNAs (miRNAs) have been shown to play crucial roles in the regulation of plant development. In this study, high-throughput RNA-sequencing technology was used to identify novel miRNAs, and to reveal miRNAs expression patterns at different developmental stages during rice (Oryza sativa L.) grain filling. A total of 434 known miRNAs (380, 402, 390 and 392 at 5, 7, 12 and 17 days after fertilization, respectively.) were obtained from rice grain. The expression profiles of these identified miRNAs were analyzed and the results showed that 161 known miRNAs were differentially expressed during grain development, a high proportion of which were up-regulated from 5 to 7 days after fertilization. In addition, sixty novel miRNAs were identified, and five of these were further validated experimentally. Additional analysis showed that the predicted targets of the differentially expressed miRNAs may participate in signal transduction, carbohydrate and nitrogen metabolism, the response to stimuli and epigenetic regulation. In this study, differences were revealed in the composition and expression profiles of miRNAs among individual developmental stages during the rice grain filling process, and miRNA editing events were also observed, analyzed and validated during this process. The results provide novel insight into the dynamic profiles of miRNAs in developing rice grain and contribute to the understanding of the regulatory roles of miRNAs in grain filling. PMID:23469249

Pressure-induced transition in the grain boundary of diamond

NASA Astrophysics Data System (ADS)

Chen, J.; Tang, L.; Ma, C.; Fan, D.; Yang, B.; Chu, Q.; Yang, W.

2017-12-01

Equation of state of diamond powder with different average grain sizes was investigated using in situ synchrotron x-ray diffraction and a diamond anvil cell (DAC). Comparison of compression curves was made for two samples with average grain size of 50nm and 100nm. The two specimens were pre-pressed into pellets and loaded in the sample pressure chamber of the DAC separately to minimized differences of possible systematic errors for the two samples. Neon gas was used as pressure medium and ruby spheres as pressure calibrant. Experiments were conducted at room temperature and high pressures up to 50 GPa. Fitting the compression data in the full pressure range into the third order Birch-Murnaghan equation of state yields bulk modulus (K) and its pressure derivative (K') of 392 GPa and 5.3 for 50nm sample and 398GPa and 4.5 for 100nm sample respectively. Using a simplified core-shell grain model, this result indicates that the grain boundary has an effective bulk modulus of 54 GPa. This value is similar to that observed for carbon nanotube[1] validating the recent theoretical diamond surface modeling[2]. Differential analysis of the compression cures demonstrates clear relative compressibility change at the pressure about 20 GPa. When fit the compression data below and above this pressure separately, the effect of grain size on bulk modulus reverses in the pressure range above 20 GPa. This observation indicates a possible transition of grain boundary structure, likely from sp2 hybridization at the surface[2] towards sp3like orbital structure which behaves alike the inner crystal. [1] Jie Tang, Lu-Chang Qin, Taizo Sasaki, Masako Yudasaka, Akiyuki Matsushita, and Sumio Iijima, Compressibility and Polygonization of Single-Walled Carbon Nanotubes under Hydrostatic Pressure, Physical Review Letters, 85(9), 1187-1198, 2000. [2] Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao, and Yanming Ma, Self-assembled ultrathin nanotubes on diamond (100) surface, Nature

Fractal Dimensionality of Pore and Grain Volume of a Siliciclastic Marine Sand

NASA Astrophysics Data System (ADS)

Reed, A. H.; Pandey, R. B.; Lavoie, D. L.

Three-dimensional (3D) spatial distributions of pore and grain volumes were determined from high-resolution computer tomography (CT) images of resin-impregnated marine sands. Using a linear gradient extrapolation method, cubic three-dimensional samples were constructed from two-dimensional CT images. Image porosity (0.37) was found to be consistent with the estimate of porosity by water weight loss technique (0.36). Scaling of the pore volume (Vp) with the linear size (L), V~LD provides the fractal dimensionalities of the pore volume (D=2.74+/-0.02) and grain volume (D=2.90+/-0.02) typical for sedimentary materials.

Identification and validation of a new source of low grain cadmium accumulation in durum wheat

USDA-ARS?s Scientific Manuscript database

Cadmium (Cd) is a heavy metal that has no known biological function and is toxic for many living organisms. The maximum level of Cd concentration allowed in the international market for wheat grain is 0.2 mg kg-1. Because phenotyping for Cd uptake is expensive and time consuming, molecular markers a...

Inter-laboratory validation of an inexpensive streamlined method to measure inorganic arsenic in rice grain

USDA-ARS?s Scientific Manuscript database

With the establishment by CODEX of a 200 ng/g limit of inorganic arsenic (iAs) in polished rice grain, more analyses of iAs will be necessary to ensure compliance in regulatory and trade applications, to assess quality control in commercial rice production, and to conduct research involving iAs in r...

Evaluation of the mature grain phytase candidate HvPAPhy_a gene in barley (Hordeum vulgare L.) using CRISPR/Cas9 and TALENs.

PubMed

Holme, Inger B; Wendt, Toni; Gil-Humanes, Javier; Deleuran, Lise C; Starker, Colby G; Voytas, Daniel F; Brinch-Pedersen, Henrik

2017-09-01

In the present study, we utilized TALEN- and CRISPR/Cas9-induced mutations to analyze the promoter of the barley phytase gene HvPAPhy_a. The purpose of the study was dual, validation of the PAPhy_a enzyme as the main contributor of the mature grain phytase activity (MGPA), as well as validating the importance of a specific promoter region of the PAPhy_a gene which contains three overlapping cis-acting regulatory elements (GCN4, Skn1 and the RY-element) known to be involved in gene expression during grain filling. The results confirm that the barley PAPhy_a enzyme is the main contributor to the MGPA as grains of knock-out lines show very low MGPA. Additionally, the analysis of the HvPAPhy_a promoter region containing the GCN4/Skn1/RY motif highlights its importance for HvPAPhy_a expression as the MGPA in grains of plant lines with mutations within this motif is significantly reduced. Interestingly, lines with deletions located downstream of the motif show even lower MGPA levels, indicating that the GCN4/SKn1/RY motif is not the only element responsible for the level of PAPhy_a expression during grain maturation. Mutant grains with very low MPGA showed delayed germination as compared to grains of wild type barley. As grains with high levels of preformed phytases would provide more readily available phosphorous needed for a fast germination, this indicates that faster germination may be implicated in the positive selection of the ancient PAPhy gene duplication that lead to the creation of the PAPhy_a gene.

Recent Advances in Transferable Coarse-Grained Modeling of Proteins

PubMed Central

Kar, Parimal; Feig, Michael

2017-01-01

Computer simulations are indispensable tools for studying the structure and dynamics of biological macromolecules. Biochemical processes occur on different scales of length and time. Atomistic simulations cannot cover the relevant spatiotemporal scales at which the cellular processes occur. To address this challenge, coarse-grained (CG) modeling of the biological systems are employed. Over the last few years, many CG models for proteins continue to be developed. However, many of them are not transferable with respect to different systems and different environments. In this review, we discuss those CG protein models that are transferable and that retain chemical specificity. We restrict ourselves to CG models of soluble proteins only. We also briefly review recent progress made in the multi-scale hybrid all-atom/coarse-grained simulations of proteins. PMID:25443957

Electrostatic Charging and Particle Interactions in Microscopic Insulating Grains

NASA Astrophysics Data System (ADS)

Lee, Victor

In this thesis, we experimentally investigate the electrostatic charging as well as the particle interactions in microscopic insulating grains. First, by tracking individual grains accelerated in an electric field, we quantitatively demonstrate that tribocharging of same-material grains depends on particle size. Large grains tend to charge positively, and small ones tend to charge negatively. Theories based on the transfer of trapped electrons can explain this tendency but have not been validated. Here we show that the number of trapped electrons, measured independently by a thermoluminescence technique, is orders of magnitude too small to be responsible for the amount of charge transferred. This result reveals that trapped electrons are not responsible for same-material tribocharging of dielectric particles. Second, same-material tribocharging in grains can result in important long-range electrostatic interactions. However, how these electrostatic interactions contribute to particle clustering remains elusive, primarily due to the lack of direct, detailed observations. Using a high-speed camera that falls with a stream charged grains, we observe for the first time how charged grains can undergo attractive as well as repulsive Kepler-like orbits. Charged particles can be captured in their mutual electrostatic potential and form clusters via multiple bounces. Dielectric polarization effects are directly observed, which lead to additional attractive forces and stabilize "molecule-like" arrangements of charged particles. Third, we have developed a new method to study the charge transfer of microscopic particles based on acoustic levitation techniques. This method allows us to narrow the complex problem of many-particle charging down to precise charge measurements of a single sub-millimeter particle colliding with a target plate. By simply attaching nonpolar groups onto glass surfaces, we show that the contact charging of a particle is highly dependent on

Computing Models for FPGA-Based Accelerators

PubMed Central

Herbordt, Martin C.; Gu, Yongfeng; VanCourt, Tom; Model, Josh; Sukhwani, Bharat; Chiu, Matt

2011-01-01

Field-programmable gate arrays are widely considered as accelerators for compute-intensive applications. A critical phase of FPGA application development is finding and mapping to the appropriate computing model. FPGA computing enables models with highly flexible fine-grained parallelism and associative operations such as broadcast and collective response. Several case studies demonstrate the effectiveness of using these computing models in developing FPGA applications for molecular modeling. PMID:21603152

Validating a Computer-Assisted Language Learning Attitude Instrument Used in Iranian EFL Context: An Evidence-Based Approach

ERIC Educational Resources Information Center

Aryadoust, Vahid; Mehran, Parisa; Alizadeh, Mehrasa

2016-01-01

A few computer-assisted language learning (CALL) instruments have been developed in Iran to measure EFL (English as a foreign language) learners' attitude toward CALL. However, these instruments have no solid validity argument and accordingly would be unable to provide a reliable measurement of attitude. The present study aimed to develop a CALL…

Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?

PubMed

Ardham, Vikram Reddy; Leroy, Frédéric

2017-10-21

Coarse-grained models have increasingly been used in large-scale particle-based simulations. However, due to their lack of degrees of freedom, it is a priori unlikely that they straightforwardly represent thermal properties with the same accuracy as their atomistic counterparts. We take a first step in addressing the impact of liquid coarse-graining on interfacial heat conduction by showing that an atomistic and a coarse-grained model of water may yield similar values of the Kapitza conductance on few-layer graphene with interactions ranging from hydrophobic to mildly hydrophilic. By design the water models employed yield similar liquid layer structures on the graphene surfaces. Moreover, they share common vibration properties close to the surfaces and thus couple with the vibrations of graphene in a similar way. These common properties explain why they yield similar Kapitza conductance values despite their bulk thermal conductivity differing by more than a factor of two.

Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

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

Vögele, Martin; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt a. M.; Holm, Christian

2015-12-28

We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostatic properties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models aremore » able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models.« less

Contribution of morphoagronomic traits to grain yield and earliness in grain sorghum.

PubMed

da Silva, K J; Teodoro, P E; de Menezes, C B; Júlio, M P M; de Souza, V F; da Silva, M J; Pimentel, L D; Borém, A

2017-05-04

Given the importance of selecting lines to obtain hybrids, we aimed to verify the relationship between morphological traits that can be used as the criteria for the selection of sorghum lines with high grain yield and earliness. A total of 18 traits were evaluated in 160 sorghum elite lines, in an incomplete block design with two replicates. A correlation network was used to graphically express the estimates of phenotypic and genotypic correlations between the traits. Two path analyses were processed, the first considering grain yield and the second considering flowering as the principle dependent variable. In general, most of the variation in the grain yield and flowering of sorghum lines was explained by the traits evaluated. Selecting sorghum lines with greater width of the third leaf blade from flag leaf, panicle weight, and panicle harvest index might lead to increased grain yield, and selecting sorghum genotypes with higher plant height might lead to reduced earliness and increased grain yield. Thus, the results suggest the establishment of selection indices aiming at simultaneously increasing the grain yield and earliness in sorghum genotypes.

Hybrid continuum-coarse-grained modeling of erythrocytes

NASA Astrophysics Data System (ADS)

Lyu, Jinming; Chen, Paul G.; Boedec, Gwenn; Leonetti, Marc; Jaeger, Marc

2018-06-01

The red blood cell (RBC) membrane is a composite structure, consisting of a phospholipid bilayer and an underlying membrane-associated cytoskeleton. Both continuum and particle-based coarse-grained RBC models make use of a set of vertices connected by edges to represent the RBC membrane, which can be seen as a triangular surface mesh for the former and a spring network for the latter. Here, we present a modeling approach combining an existing continuum vesicle model with a coarse-grained model for the cytoskeleton. Compared to other two-component approaches, our method relies on only one mesh, representing the cytoskeleton, whose velocity in the tangential direction of the membrane may be different from that of the lipid bilayer. The finitely extensible nonlinear elastic (FENE) spring force law in combination with a repulsive force defined as a power function (POW), called FENE-POW, is used to describe the elastic properties of the RBC membrane. The mechanical interaction between the lipid bilayer and the cytoskeleton is explicitly computed and incorporated into the vesicle model. Our model includes the fundamental mechanical properties of the RBC membrane, namely fluidity and bending rigidity of the lipid bilayer, and shear elasticity of the cytoskeleton while maintaining surface-area and volume conservation constraint. We present three simulation examples to demonstrate the effectiveness of this hybrid continuum-coarse-grained model for the study of RBCs in fluid flows.

C-TOC (Cognitive Testing on Computer): investigating the usability and validity of a novel self-administered cognitive assessment tool in aging and early dementia.

PubMed

Jacova, Claudia; McGrenere, Joanna; Lee, Hyunsoo S; Wang, William W; Le Huray, Sarah; Corenblith, Emily F; Brehmer, Matthew; Tang, Charlotte; Hayden, Sherri; Beattie, B Lynn; Hsiung, Ging-Yuek R

2015-01-01

Cognitive Testing on Computer (C-TOC) is a novel computer-based test battery developed to improve both usability and validity in the computerized assessment of cognitive function in older adults. C-TOC's usability was evaluated concurrently with its iterative development to version 4 in subjects with and without cognitive impairment, and health professional advisors representing different ethnocultural groups. C-TOC version 4 was then validated against neuropsychological tests (NPTs), and by comparing performance scores of subjects with normal cognition, Cognitive Impairment Not Dementia (CIND) and Alzheimer disease. C-TOC's language tests were validated in subjects with aphasic disorders. The most important usability issue that emerged from consultations with 27 older adults and with 8 cultural advisors was the test-takers' understanding of the task, particularly executive function tasks. User interface features did not pose significant problems. C-TOC version 4 tests correlated with comparator NPT (r=0.4 to 0.7). C-TOC test scores were normal (n=16)>CIND (n=16)>Alzheimer disease (n=6). All normal/CIND NPT performance differences were detected on C-TOC. Low computer knowledge adversely affected test performance, particularly in CIND. C-TOC detected impairments in aphasic disorders (n=11). In general, C-TOC had good validity in detecting cognitive impairment. Ensuring test-takers' understanding of the tasks, and considering their computer knowledge appear important steps towards C-TOC's implementation.

Phloem Transport Of Arsenic Species From Flag Leaf To Grain During Grain Filling

EPA Science Inventory

Strategies to reduce arsenic (As) in rice grain, below concentrations that represent a serious human health concern, require that the mechanisms of As accumulation within grain be established. Therefore, retranslocation of As species from flag leaves into filling rice grain was ...

Grid computing in large pharmaceutical molecular modeling.

PubMed

Claus, Brian L; Johnson, Stephen R

2008-07-01

Most major pharmaceutical companies have employed grid computing to expand their compute resources with the intention of minimizing additional financial expenditure. Historically, one of the issues restricting widespread utilization of the grid resources in molecular modeling is the limited set of suitable applications amenable to coarse-grained parallelization. Recent advances in grid infrastructure technology coupled with advances in application research and redesign will enable fine-grained parallel problems, such as quantum mechanics and molecular dynamics, which were previously inaccessible to the grid environment. This will enable new science as well as increase resource flexibility to load balance and schedule existing workloads.

Against the grain: The physical properties of anisotropic partially molten rocks

NASA Astrophysics Data System (ADS)

Ghanbarzadeh, S.; Hesse, M. A.; Prodanovic, M.

2014-12-01

Partially molten rocks commonly develop textures that appear close to textural equilibrium, where the melt network evolves to minimize the energy of the melt-solid interfaces, while maintaining the dihedral angle θ at solid-solid-melt contact lines. Textural equilibrium provides a powerful model for the melt distribution that controls the petro-physical properties of partially molten rocks, e.g., permeability, elastic moduli, and electrical resistivity. We present the first level-set computations of three-dimensional texturally equilibrated melt networks in rocks with an anisotropic fabric. Our results show that anisotropy induces wetting of smaller grain boundary faces for θ > 0 at realistic porosities ϕ < 3%. This was previously not thought to be possible at textural equilibrium and reconciles the theory with experimental observations. Wetting of the grain boundary faces leads to a dramatic redistribution of the melt from the edges to the faces that introduces strong anisotropy in the petro-physical properties such as permeability, effective electrical conductivity and mechanical properties. Figure, on left, shows that smaller grain boundaries become wetted at relatively low melt fractions of 3% in stretched polyhedral grains with elongation factor 1.5. Right plot represents the ratio of melt electrical conductivity to effective conductivity of medium (known as formation factor) as an example of anisotropy in physical properties. The plot shows that even slight anisotropy in grains induces considerable anisotropy in electrical properties.

Comparison between measured and computed magnetic flux density distribution of simulated transformer core joints assembled from grain-oriented and non-oriented electrical steel

NASA Astrophysics Data System (ADS)

Shahrouzi, Hamid; Moses, Anthony J.; Anderson, Philip I.; Li, Guobao; Hu, Zhuochao

2018-04-01

The flux distribution in an overlapped linear joint constructed in the central region of an Epstein Square was studied experimentally and results compared with those obtained using a computational magnetic field solver. High permeability grain-oriented (GO) and low permeability non-oriented (NO) electrical steels were compared at a nominal core flux density of 1.60 T at 50 Hz. It was found that the experimental results only agreed well at flux densities at which the reluctance of different paths of the flux are similar. Also it was revealed that the flux becomes more uniform when the working point of the electrical steel is close to the knee point of the B-H curve of the steel.

Desorption from interstellar grains

NASA Technical Reports Server (NTRS)

Leger, A.; Jura, M.; Omont, A.

1985-01-01

Different desorption mechanisms from interstellar grains are considered to resolve the conflict between the observed presence of gaseous species in molecular clouds and their expected depletion onto grains. The physics of desorption is discussed with particular reference to the process of grain heating and the specific heat of the dust material. Impulsive heating by X-rays and cosmic rays is addressed. Spot heating of the grains by cosmic rays and how this can lead to desorption of mantles from very large grains is considered. It is concluded that CO depletion on grains will be small in regions with A(V) less than five from the cloud surface and n(H) less than 10,000, in agreement with observations and in contrast to expectations from pure thermal equilibrium. Even in very dense and obscured regions and in the absence of internal ultraviolet sources, the classical evaporation of CO or N2 and O2-rich mantles by cosmic rays is important.

A Response to "Measuring Students' Writing Ability on a Computer Analytic Developmental Scale: An Exploratory Validity Study"

ERIC Educational Resources Information Center

Reutzel, D. Ray; Mohr, Kathleen A. J.

2014-01-01

In this response to "Measuring Students' Writing Ability on a Computer Analytic Developmental Scale: An Exploratory Validity Study," the authors agree that assessments should seek parsimony in both theory and application wherever possible. Doing so allows maximal dissemination and implementation while minimizing costs. The Writing…

Strontium and barium isotopes in presolar silicon carbide grains measured with CHILI—two types of X grains

DOE PAGES

Stephan, Thomas; Trappitsch, Reto; Davis, Andrew M.; ...

2017-05-10

Here, we used CHILI, the Chicago Instrument for Laser Ionization, a new resonance ionization mass spectrometer developed for isotopic analysis of small samples, to analyze strontium, zirconium, and barium isotopes in 22 presolar silicon carbide grains. Twenty of the grains showed detectable strontium and barium, but none of the grains had enough zirconium to be detected with CHILI. Nine grains were excluded from further consideration since they showed very little signals (<1000 counts) for strontium as well as for barium. Among the 11 remaining grains, we found three X grains. The discovery of three supernova grains among only 22 grainsmore » was fortuitous, because only ~1% of presolar silicon carbide grains are type X, but was confirmed by silicon isotopic measurements of grain residues with NanoSIMS. And while one of the X grains showed strontium and barium isotope patterns expected for supernova grains, the two other supernova grains have 87Sr/86Sr < 0.5, values never observed in any natural sample before. From their silicon isotope ratios, the latter two grains can be classified as X2 grains, while the former grain belongs to the more common X1 group. The differences of these grains in strontium and barium isotopic composition constrain their individual formation conditions in Type II supernovae.« less

Strontium and barium isotopes in presolar silicon carbide grains measured with CHILI—two types of X grains

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

Stephan, Thomas; Trappitsch, Reto; Davis, Andrew M.

Here, we used CHILI, the Chicago Instrument for Laser Ionization, a new resonance ionization mass spectrometer developed for isotopic analysis of small samples, to analyze strontium, zirconium, and barium isotopes in 22 presolar silicon carbide grains. Twenty of the grains showed detectable strontium and barium, but none of the grains had enough zirconium to be detected with CHILI. Nine grains were excluded from further consideration since they showed very little signals (<1000 counts) for strontium as well as for barium. Among the 11 remaining grains, we found three X grains. The discovery of three supernova grains among only 22 grainsmore » was fortuitous, because only ~1% of presolar silicon carbide grains are type X, but was confirmed by silicon isotopic measurements of grain residues with NanoSIMS. And while one of the X grains showed strontium and barium isotope patterns expected for supernova grains, the two other supernova grains have 87Sr/86Sr < 0.5, values never observed in any natural sample before. From their silicon isotope ratios, the latter two grains can be classified as X2 grains, while the former grain belongs to the more common X1 group. The differences of these grains in strontium and barium isotopic composition constrain their individual formation conditions in Type II supernovae.« less

Interstellar grains within interstellar grains

NASA Technical Reports Server (NTRS)

Bernatowicz, Thomas J.; Amari, Sachiko; Zinner, Ernst K.; Lewis, Roy S.

1991-01-01

Five interstellar graphite spherules extracted from the Murchison carbonaceous meteorite are studied. The isotopic and elemental compositions of individual particles are investigated with the help of an ion microprobe, and this analysis is augmented with structural studies of ultrathin sections of the grain interiors by transmission electron microscopy. As a result, the following procedure for the formation of the interstellar graphite spherule bearing TiC crystals is inferred: (1) high-temperature nucleation and rapid growth of the graphitic carbon spherule in the atmosphere of a carbon-rich star, (2) nucleation and growth of TiC crystals during continued growth of the graphitic spherule and the accretion of TiC onto the spherule, (3) quenching of the graphite growth process by depletion of C or by isolation of the spherule before other grain types could condense.

78 FR 57261 - Safety Zone; Grain-Shipment and Grain-Shipment Assist Vessels, Columbia and Willamette Rivers

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-18

... 1625-AA00 Safety Zone; Grain-Shipment and Grain-Shipment Assist Vessels, Columbia and Willamette Rivers... temporary safety zone around all inbound and outbound grain-shipment and grain-shipment assist vessels... Columbia and Willamette Rivers and their tributaries. For grain- shipment vessels, this safety zone extends...

Shape preferred orientation of iron grains compatible with Earth's uppermost inner core hemisphericity

NASA Astrophysics Data System (ADS)

Calvet, Marie; Margerin, Ludovic

2018-01-01

Constraining the possible patterns of iron fabrics in the Earth's Uppermost Inner Core (UIC) is key to unravel the mechanisms controlling its growth and dynamics. In the framework of crystalline micro-structures composed of ellipsoidal, aligned grains, we discuss possible textural models of UIC compatible with observations of P-wave attenuation and velocity dispersion. Using recent results from multiple scattering theory in textured heterogeneous materials, we compute the P-wave phase velocity and scattering attenuation as a function of grain volume, shape, and orientation wrt to the propagation direction of seismic P-waves. Assuming no variations of the grain volume between the Eastern and Western hemisphere, we show that two families of texture are compatible with the degree-one structure of the inner core as revealed by the positive correlation between seismic velocity and attenuation. (1) Strong flattening of grains parallel to the Inner Core Boundary in the Western hemisphere and weak anisometry in the Eastern hemisphere. (2) Strong radial elongation of grains in the Western hemisphere and again weak anisometry in the Eastern hemisphere. Both textures can quantitatively explain the seismic data in a limited range of grain volumes. Furthermore, the velocity and attenuation anisotropy locally observed under Africa demands that the grains be locally elongated in the direction of Earth's meridians. Our study demonstrates that the hemispherical seismic structure of UIC can be entirely explained by changes in the shape and orientation of grains, thereby offering an alternative to changes in grain volumes. In the future, our theoretical toolbox could be used to systematically test the compatibility of textures predicted by geodynamical models with seismic observations.

Application of a simple power law for transport ratio with bimodal distributions of spherical grains under oscillatory forcing

NASA Astrophysics Data System (ADS)

Holway, Kevin; Thaxton, Christopher S.; Calantoni, Joseph

2012-11-01

Morphodynamic models of coastal evolution require relatively simple parameterizations of sediment transport for application over larger scales. Calantoni and Thaxton (2008) [6] presented a transport parameterization for bimodal distributions of coarse quartz grains derived from detailed boundary layer simulations for sheet flow and near sheet flow conditions. The simulation results, valid over a range of wave forcing conditions and large- to small-grain diameter ratios, were successfully parameterized with a simple power law that allows for the prediction of the transport rates of each size fraction. Here, we have applied the simple power law to a two-dimensional cellular automaton to simulate sheet flow transport. Model results are validated with experiments performed in the small oscillating flow tunnel (S-OFT) at the Naval Research Laboratory at Stennis Space Center, MS, in which sheet flow transport was generated with a bed composed of a bimodal distribution of non-cohesive grains. The work presented suggests that, under the conditions specified, algorithms that incorporate the power law may correctly reproduce laboratory bed surface measurements of bimodal sheet flow transport while inherently incorporating vertical mixing by size.

78 FR 33224 - Safety Zone; Grain-Shipment and Grain-Shipment Assist Vessels, Columbia and Willamette Rivers

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-04

... 1625-AA00 Safety Zone; Grain-Shipment and Grain-Shipment Assist Vessels, Columbia and Willamette Rivers... Guard is establishing a temporary safety zone around all inbound and outbound grain-shipment and grain-shipment assist vessels involved in commerce with the Columbia Grain facility on the Willamette River in...

Marketing Farm Grain Crops.

ERIC Educational Resources Information Center

Ridenour, Harlan E.

This vocational agriculture curriculum on grain marketing contains three parts: teacher guide, student manual, and student workbook. All three are coordinated and cross-referenced. The course is designed to give students of grain marketing a thorough background in the subject and provide practical help in developing grain marketing strategies for…

Characterizing the ozone formation potential of agricultural sources in California's San Joaquin Valley: A computational and experimental approach

NASA Astrophysics Data System (ADS)

Howard, Cody Jerome

The global pattern of expanding urban centers and increasing agricultural intensity is leading to more frequent interactions between air pollution emissions from urban and agricultural sources. The confluence of these emissions that traditionally have been separated by hundreds of kilometers is creating new air quality challenges in numerous regions across the United States. An area of particular interest is California's San Joaquin Valley (SJV), which has an agricultural output higher than many countries, a rapidly expanding human population, and ozone concentrations that are already higher than many dense urban areas. New regulations in the SJV restrict emissions of reactive organic gases (ROG) from animal sources in an attempt to meet Federal and State ozone standards designed to protect human health. A transportable "smog" chamber was developed and tested to directly measure the ozone formation potential of a variety of agricultural emissions in representative urban and rural atmospheres. After validation of the experimental procedure, four animal types were examined: beef cattle, dairy cattle, swine, and poultry, as well as six commonly used animal feeds: cereal silage (wheat grain and oat grain), alfalfa silage, corn silage, high moisture ground corn, almond shells, almond hulls, and total mixed ration. The emitted ROG composition was also measured so that the theoretical incremental reactivity could be calculated for a variety of atmospheres and directly compared with the measured ozone formation potential (OFP) under the experimental conditions. A computational model was created based on a modified form of the Caltech Atmospheric Chemistry Mechanism and validated against experimental results. After validation, the computational model was used to predict OFP across a range of NOx and ROG concentrations. The ROG OFP measurements combined with adjusted agricultural ROG emissions inventory estimates were used to predict the actual ozone production in the SJV

Optimization of strength and ductility in nanotwinned ultrafine grained Ag: twin density and grain orientations

DOE PAGES

Ott, R. T.; Geng, J.; Besser, M. F.; ...

2015-06-27

Nanotwinned ultrafine grained Ag thick films with different twin densities and orientations have been synthesized by magnetron sputtering with a wide-range of deposition rates. The twin boundary (TB) spacings and orientations as well as the grain size for the different deposition conditions have been characterized by both synchrotron X-ray scattering and transmission electron microscopy (TEM). Structural characterization combined with uniaxial tensile tests of the free-standing films reveals a large increase in the yield strength for films deposited at high deposition rates without any accompanying change in the TB spacing – a behavior that is in contrast with what has beenmore » reported in the literature. We find that films deposited at lower deposition rates exhibit more randomly oriented grains with a lower overall twin density (averaged over all the grains) than the more heavily twinned grains with strong <111> fiber texture in the films deposited at higher deposition rates. The TB spacing in the twinned grains, however, does not show any significant dependence on the deposition rate. The dependence of the strength and ductility on the twin density and orientations can be described by two different soft deformation modes: 1) untwinned grains and 2) nanowinned grains that are not oriented with <111> along the growth direction. The untwinned grains provide relatively low resistance to slip, and thus decreased strength, while the nanotwinned grains that are not oriented with <111> along the growth direction are softer than nanotwinned grains that are oriented with <111> along the growth direction. We reveal that an ultrafine-grained (150-200 nm) structure consisting of a mixture of nanotwinned (~ 8-12 nm spacing) and untwined grains yields the best combination of high strength and uniform tensile ductility.« less

Airborne microorganisms associated with grain handling.

PubMed

Swan, J R; Crook, B

1998-01-01

There is substantial evidence that workers handling grain develop allergic respiratory symptoms. Microbiological contaminants are likely to be a significant contributing factor. Worker's exposure to microorganisms contaminating grain dust in the UK was therefore examined. Aerobiological studies were made when grain was being handled on farms and also during bulk handling of grain in dockside terminals. A quantitative and qualitative microbiological examination of the airborne grain dust was carried out. Samples of airborne grain dust were collected and viable bacteria, fungi and actinomycetes were grown, isolated and identified. It was found that workers handling grain or working close to grain at farms and docks were frequently exposed to more than 1 million bacteria and fungi per m3 air, and that airborne bacteria and fungi exceeded 10(4) per m3 air in all areas sampled. The qualitative examination of the samples showed that the predominant microorganisms present differed between freshly harvested grain and stored grain, but not between different types of grain.

Secure Data Access Control for Fog Computing Based on Multi-Authority Attribute-Based Signcryption with Computation Outsourcing and Attribute Revocation.

PubMed

Xu, Qian; Tan, Chengxiang; Fan, Zhijie; Zhu, Wenye; Xiao, Ya; Cheng, Fujia

2018-05-17

Nowadays, fog computing provides computation, storage, and application services to end users in the Internet of Things. One of the major concerns in fog computing systems is how fine-grained access control can be imposed. As a logical combination of attribute-based encryption and attribute-based signature, Attribute-based Signcryption (ABSC) can provide confidentiality and anonymous authentication for sensitive data and is more efficient than traditional "encrypt-then-sign" or "sign-then-encrypt" strategy. Thus, ABSC is suitable for fine-grained access control in a semi-trusted cloud environment and is gaining more and more attention recently. However, in many existing ABSC systems, the computation cost required for the end users in signcryption and designcryption is linear with the complexity of signing and encryption access policy. Moreover, only a single authority that is responsible for attribute management and key generation exists in the previous proposed ABSC schemes, whereas in reality, mostly, different authorities monitor different attributes of the user. In this paper, we propose OMDAC-ABSC, a novel data access control scheme based on Ciphertext-Policy ABSC, to provide data confidentiality, fine-grained control, and anonymous authentication in a multi-authority fog computing system. The signcryption and designcryption overhead for the user is significantly reduced by outsourcing the undesirable computation operations to fog nodes. The proposed scheme is proven to be secure in the standard model and can provide attribute revocation and public verifiability. The security analysis, asymptotic complexity comparison, and implementation results indicate that our construction can balance the security goals with practical efficiency in computation.

Secure Data Access Control for Fog Computing Based on Multi-Authority Attribute-Based Signcryption with Computation Outsourcing and Attribute Revocation

PubMed Central

Xu, Qian; Tan, Chengxiang; Fan, Zhijie; Zhu, Wenye; Xiao, Ya; Cheng, Fujia

2018-01-01

Nowadays, fog computing provides computation, storage, and application services to end users in the Internet of Things. One of the major concerns in fog computing systems is how fine-grained access control can be imposed. As a logical combination of attribute-based encryption and attribute-based signature, Attribute-based Signcryption (ABSC) can provide confidentiality and anonymous authentication for sensitive data and is more efficient than traditional “encrypt-then-sign” or “sign-then-encrypt” strategy. Thus, ABSC is suitable for fine-grained access control in a semi-trusted cloud environment and is gaining more and more attention recently. However, in many existing ABSC systems, the computation cost required for the end users in signcryption and designcryption is linear with the complexity of signing and encryption access policy. Moreover, only a single authority that is responsible for attribute management and key generation exists in the previous proposed ABSC schemes, whereas in reality, mostly, different authorities monitor different attributes of the user. In this paper, we propose OMDAC-ABSC, a novel data access control scheme based on Ciphertext-Policy ABSC, to provide data confidentiality, fine-grained control, and anonymous authentication in a multi-authority fog computing system. The signcryption and designcryption overhead for the user is significantly reduced by outsourcing the undesirable computation operations to fog nodes. The proposed scheme is proven to be secure in the standard model and can provide attribute revocation and public verifiability. The security analysis, asymptotic complexity comparison, and implementation results indicate that our construction can balance the security goals with practical efficiency in computation. PMID:29772840

O(minus 2) grain boundary diffusion and grain growth in pure dense MgO

NASA Technical Reports Server (NTRS)

Kapadia, C. M.; Leipold, M. H.

1973-01-01

Grain growth behavior in fully dense compacts of MgO of very high purity was studied, and the results compared with other similar behaving materials. The activation energy for the intrinsic self-diffusion of Mg(2minus) is discussed along with the grain boundary diffusion of O(2minus). Grain boundary diffusion of O(2minus) is proposed as the controlling mechanism for grain growth.

Dietary modeling shows that substitution of whole-grain for refined-grain ingredients of foods commonly consumed by US children and teens can increase intake of whole grains.

PubMed

Keast, Debra R; Rosen, Renee A; Arndt, Elizabeth A; Marquart, Len F

2011-09-01

Currently available whole-grain foods are not frequently consumed, and few children achieve the whole-grain intake recommendation. To investigate the influence on whole-grain consumption of substituting whole-grain for refined-grain ingredients of foods commonly consumed by children. Secondary cross-sectional analysis of publicly available food consumption data collected by the US Department of Agriculture. A nationally representative sample of US children aged 9 to 18 years (n=2,349) providing 24-hour dietary recall data in the 2003-2004 National Health and Nutrition Examination Survey. Whole-grain intake was modeled by replacing varying proportions of refined flour contained in foods such as pizza crust, pasta, breads, and other baked goods with whole-wheat flour, and by replacing a proportion of white rice with brown rice. Replacement levels were based on the acceptability of whole-grain foods tested among children in elementary schools, and ranged from 15% to 50%; the majority were ≤25%. Sample-weighted mean premodeled and postmodeled whole-grain intake, standard errors, and statistical significance of differences between demographic subgroups were determined using SUDAAN (version 9.0.3, 2007, Research Triangle Institute, Research Triangle Park, NC). Whole-grain intake increased 1.7 oz eq per day (from 0.5 to 2.2 oz eq/day). Premodeled and postmodeled whole-grain intakes were 6% and 28%, respectively, of total grain intake (7.7 oz eq/day). Major sources of postmodeled whole-grain intakes were breads/rolls (28.0%); pizza (14.2%); breakfast cereals (11.0%); rice/pasta (10.6%); quick breads such as tortillas, muffins, and waffles (10.8%); other baked goods (9.9%); and grain-based savory snacks other than popcorn (7.3%). Premodeled whole-grain intake differed by poverty level, but postmodeled whole-grain intake did not. The substitution of whole grain for a specific proportion of refined grain ingredients of commonly consumed foods increased whole-grain intake

Interstellar grains

NASA Technical Reports Server (NTRS)

Snow, T. P.

1986-01-01

There are few aspects of interstellar grains that can be unambiguously defined. Very little can be said that is independent of models or presuppositions; hence issues are raised and questions categorized, rather than providing definitive answers. The questions are issues fall into three general areas; the general physical and chemical nature of the grains; the processes by which they are formed and destroyed; and future observational approaches.

U.S.-MEXICO BORDER PROGRAM ARIZONA BORDER STUDY--STANDARD OPERATING PROCEDURE FOR PERFORMANCE OF COMPUTER SOFTWARE: VERIFICATION AND VALIDATION (IIT-A-2.0)

EPA Science Inventory

The purpose of this SOP is to define the procedures for the initial and periodic verification and validation of computer programs. The programs are used during the Arizona NHEXAS project and Border study at the Illinois Institute of Technology (IIT) site. Keywords: computers; s...

Grain boundary engineering: fatigue fracture

NASA Astrophysics Data System (ADS)

Das, Arpan

2017-04-01

Grain boundary engineering has revealed significant enhancement of material properties by modifying the populations and connectivity of different types of grain boundaries within the polycrystals. The character and connectivity of grain boundaries in polycrystalline microstructures control the corrosion and mechanical behaviour of materials. A comprehensive review of the previous researches has been carried out to understand this philosophy. Present research thoroughly explores the effect of total strain amplitude on phase transformation, fatigue fracture features, grain size, annealing twinning, different grain connectivity and grain boundary network after strain controlled low cycle fatigue deformation of austenitic stainless steel under ambient temperature. Electron backscatter diffraction technique has been used extensively to investigate the grain boundary characteristics and morphologies. The nominal variation of strain amplitude through cyclic plastic deformation is quantitatively demonstrated completely in connection with the grain boundary microstructure and fractographic features to reveal the mechanism of fatigue fracture of polycrystalline austenite. The extent of boundary modifications has been found to be a function of the number of applied loading cycles and strain amplitudes. It is also investigated that cyclic plasticity induced martensitic transformation strongly influences grain boundary characteristics and modifications of the material's microstructure/microtexture as a function of strain amplitudes. The experimental results presented here suggest a path to grain boundary engineering during fatigue fracture of austenite polycrystals.

Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single system.

PubMed

Riniker, Sereina; van Gunsteren, Wilfred F

2012-07-28

The use of a supra-molecular coarse-grained (CG) model for liquid water as solvent in molecular dynamics simulations of biomolecules represented at the fine-grained (FG) atomic level of modelling may reduce the computational effort by one or two orders of magnitude. However, even if the pure FG model and the pure CG model represent the properties of the particular substance of interest rather well, their application in a hybrid FG/CG system containing varying ratios of FG versus CG particles is highly non-trivial, because it requires an appropriate balance between FG-FG, FG-CG, and CG-CG energies, and FG and CG entropies. Here, the properties of liquid water are used to calibrate the FG-CG interactions for the simple-point-charge water model at the FG level and a recently proposed supra-molecular water model at the CG level that represents five water molecules by one CG bead containing two interaction sites. Only two parameters are needed to reproduce different thermodynamic and dielectric properties of liquid water at physiological temperature and pressure for various mole fractions of CG water in FG water. The parametrisation strategy for the FG-CG interactions is simple and can be easily transferred to interactions between atomistic biomolecules and CG water.

Complete grain boundaries from incomplete EBSD maps: the influence of segmentation on grain size determinations

NASA Astrophysics Data System (ADS)

Heilbronner, Renée; Kilian, Ruediger

2017-04-01

Grain size analyses are carried out for a number of reasons, for example, the dynamically recrystallized grain size of quartz is used to assess the flow stresses during deformation. Typically a thin section or polished surface is used. If the expected grain size is large enough (10 µm or larger), the images can be obtained on a light microscope, if the grain size is smaller, the SEM is used. The grain boundaries are traced (the process is called segmentation and can be done manually or via image processing) and the size of the cross sectional areas (segments) is determined. From the resulting size distributions, 'the grain size' or 'average grain size', usually a mean diameter or similar, is derived. When carrying out such grain size analyses, a number of aspects are critical for the reproducibility of the result: the resolution of the imaging equipment (light microscope or SEM), the type of images that are used for segmentation (cross polarized, partial or full orientation images, CIP versus EBSD), the segmentation procedure (algorithm) itself, the quality of the segmentation and the mathematical definition and calculation of 'the average grain size'. The quality of the segmentation depends very strongly on the criteria that are used for identifying grain boundaries (for example, angles of misorientation versus shape considerations), on pre- and post-processing (filtering) and on the quality of the recorded images (most notably on the indexing ratio). In this contribution, we consider experimentally deformed Black Hills quartzite with dynamically re-crystallized grain sizes in the range of 2 - 15 µm. We compare two basic methods of segmentations of EBSD maps (orientation based versus shape based) and explore how the choice of methods influences the result of the grain size analysis. We also compare different measures for grain size (mean versus mode versus RMS, and 2D versus 3D) in order to determine which of the definitions of 'average grain size yields the

A method for automatic grain segmentation of multi-angle cross-polarized microscopic images of sandstone

NASA Astrophysics Data System (ADS)

Jiang, Feng; Gu, Qing; Hao, Huizhen; Li, Na; Wang, Bingqian; Hu, Xiumian

2018-06-01

Automatic grain segmentation of sandstone is to partition mineral grains into separate regions in the thin section, which is the first step for computer aided mineral identification and sandstone classification. The sandstone microscopic images contain a large number of mixed mineral grains where differences among adjacent grains, i.e., quartz, feldspar and lithic grains, are usually ambiguous, which make grain segmentation difficult. In this paper, we take advantage of multi-angle cross-polarized microscopic images and propose a method for grain segmentation with high accuracy. The method consists of two stages, in the first stage, we enhance the SLIC (Simple Linear Iterative Clustering) algorithm, named MSLIC, to make use of multi-angle images and segment the images as boundary adherent superpixels. In the second stage, we propose the region merging technique which combines the coarse merging and fine merging algorithms. The coarse merging merges the adjacent superpixels with less evident boundaries, and the fine merging merges the ambiguous superpixels using the spatial enhanced fuzzy clustering. Experiments are designed on 9 sets of multi-angle cross-polarized images taken from the three major types of sandstones. The results demonstrate both the effectiveness and potential of the proposed method, comparing to the available segmentation methods.

Plant Density Effect on Grain Number and Weight of Two Winter Wheat Cultivars at Different Spikelet and Grain Positions

PubMed Central

Ni, Yingli; Zheng, Mengjing; Yang, Dongqing; Jin, Min; Chen, Jin; Wang, Zhenlin; Yin, Yanping

2016-01-01

In winter wheat, grain development is asynchronous. The grain number and grain weight vary significantly at different spikelet and grain positions among wheat cultivars grown at different plant densities. In this study, two winter wheat (Triticum aestivum L.) cultivars, ‘Wennong6’ and ‘Jimai20’, were grown under four different plant densities for two seasons, in order to study the effect of plant density on the grain number and grain weight at different spikelet and grain positions. The results showed that the effects of spikelet and grain positions on grain weight varied with the grain number of spikelets. In both cultivars, the single-grain weight of the basal and middle two-grain spikelets was higher at the 2nd grain position than that at the 1st grain position, while the opposite occurred in the top two-grain spikelets. In the three-grain spikelets, the distribution of the single-grain weight was different between cultivars. In the four-grain spikelets of Wennong6, the single-grain weight was the highest at the 2nd grain position, followed by the 1st, 3rd, and 4th grain positions. Regardless of the spikelet and grain positions, the single-grain weight was the highest at the 1st and 2nd grain positions and the lowest at the 3rd and 4th grain positions. Overall, plant density affected the yield by controlling the seed-setting characteristics of the tiller spike. Therefore, wheat yield can be increased by decreasing the sterile basal and top spikelets and enhancing the grain weight at the 3rd and 4th grain positions, while maintaining it at the 1st and 2nd grain positions on the spikelet. PMID:27171343

Whole Grain Consumption and Risk of Ischemic Stroke: Results From 2 Prospective Cohort Studies.

PubMed

Juan, Juan; Liu, Gang; Willett, Walter C; Hu, Frank B; Rexrode, Kathryn M; Sun, Qi

2017-12-01

Higher intake of whole grains may exert cardiometabolic benefits, although findings on stroke risk are inconclusive. The potentially differential effects of individual whole grain foods on ischemic stroke have not been examined. We analyzed whole grain consumption in relation to ischemic stroke among 71 750 women from the Nurses' Health Study and 42 823 men from the Health Professionals Follow-up Study who were free of cardiovascular disease, diabetes mellitus, and cancer at baseline (1984 and 1986, respectively) through 2010 using a Cox proportional hazards model. Validated semiquantitative food frequency questionnaires were used to assess consumption of whole grain intake, including whole grain cold breakfast cereal, dark bread, oatmeal, brown rice, popcorn, bran, and germ. Self-reported incident cases of ischemic stroke were confirmed through medical record review. During 2 820 128 person-years of follow-up in the 2 cohorts, 2458 cases of ischemic stroke were identified and confirmed. Intake of total whole grains was not associated with risk of ischemic stroke after adjustment for covariates: the pooled hazard ratio (95% confidence interval) comparing extreme intake levels was 1.04 (0.91-1.19). However, intake of whole grain cold breakfast cereal and total bran was inversely associated with ischemic stroke after multivariate adjustment: the pooled hazard ratios (95% confidence intervals) were 0.88 (0.80-0.96; P trend =0.008) and 0.89 (0.79-1.00; P trend =0.004), respectively. Other whole grain foods were not associated with a lower risk of ischemic stroke. Although overall consumption of whole grains was not associated with lower risk of ischemic stroke, greater consumption of whole grain cold breakfast cereal and bran was significantly associated with a lower risk of ischemic stroke. More studies are needed to replicate these associations between individual whole grain foods and risk of ischemic stroke among other populations. © 2017 American Heart

Weighing in on whole grains: A review of evidence linking whole grains to body weight

USDA-ARS?s Scientific Manuscript database

U.S. dietary guidelines support the consumption of whole grains in lieu of refined grains. On January 31, 2011, the 2010 Dietary Guidelines for Americans (DGA) were released and the recommendations with respect to grains were for individuals to “Consume at least half of all grains as whole grains” a...

Non-destructive mapping of grain orientations in 3D by laboratory X-ray microscopy

NASA Astrophysics Data System (ADS)

McDonald, S. A.; Reischig, P.; Holzner, C.; Lauridsen, E. M.; Withers, P. J.; Merkle, A. P.; Feser, M.

2015-10-01

The ability to characterise crystallographic microstructure, non-destructively and in three-dimensions, is a powerful tool for understanding many aspects related to damage and deformation mechanisms in polycrystalline materials. To this end, the technique of X-ray diffraction contrast tomography (DCT) using monochromatic synchrotron and polychromatic laboratory X-ray sources has been shown to be capable of mapping crystal grains and their orientations non-destructively in 3D. Here we describe a novel laboratory-based X-ray DCT modality (LabDCT), enabling the wider accessibility of the DCT technique for routine use and in-depth studies of, for example, temporal changes in crystallographic grain structure non-destructively over time through ‘4D’ in situ time-lapse studies. The capability of the technique is demonstrated by studying a titanium alloy (Ti-β21S) sample. In the current implementation the smallest grains that can be reliably detected are around 40 μm. The individual grain locations and orientations are reconstructed using the LabDCT method and the results are validated against independent measurements from phase contrast tomography and electron backscatter diffraction respectively. Application of the technique promises to provide important insights related to the roles of recrystallization and grain growth on materials properties as well as supporting 3D polycrystalline modelling of materials performance.

Non-destructive mapping of grain orientations in 3D by laboratory X-ray microscopy.

PubMed

McDonald, S A; Reischig, P; Holzner, C; Lauridsen, E M; Withers, P J; Merkle, A P; Feser, M

2015-10-23

The ability to characterise crystallographic microstructure, non-destructively and in three-dimensions, is a powerful tool for understanding many aspects related to damage and deformation mechanisms in polycrystalline materials. To this end, the technique of X-ray diffraction contrast tomography (DCT) using monochromatic synchrotron and polychromatic laboratory X-ray sources has been shown to be capable of mapping crystal grains and their orientations non-destructively in 3D. Here we describe a novel laboratory-based X-ray DCT modality (LabDCT), enabling the wider accessibility of the DCT technique for routine use and in-depth studies of, for example, temporal changes in crystallographic grain structure non-destructively over time through '4D' in situ time-lapse studies. The capability of the technique is demonstrated by studying a titanium alloy (Ti-β21S) sample. In the current implementation the smallest grains that can be reliably detected are around 40 μm. The individual grain locations and orientations are reconstructed using the LabDCT method and the results are validated against independent measurements from phase contrast tomography and electron backscatter diffraction respectively. Application of the technique promises to provide important insights related to the roles of recrystallization and grain growth on materials properties as well as supporting 3D polycrystalline modelling of materials performance.

Hybrid parallel computing architecture for multiview phase shifting

NASA Astrophysics Data System (ADS)

Zhong, Kai; Li, Zhongwei; Zhou, Xiaohui; Shi, Yusheng; Wang, Congjun

2014-11-01

The multiview phase-shifting method shows its powerful capability in achieving high resolution three-dimensional (3-D) shape measurement. Unfortunately, this ability results in very high computation costs and 3-D computations have to be processed offline. To realize real-time 3-D shape measurement, a hybrid parallel computing architecture is proposed for multiview phase shifting. In this architecture, the central processing unit can co-operate with the graphic processing unit (GPU) to achieve hybrid parallel computing. The high computation cost procedures, including lens distortion rectification, phase computation, correspondence, and 3-D reconstruction, are implemented in GPU, and a three-layer kernel function model is designed to simultaneously realize coarse-grained and fine-grained paralleling computing. Experimental results verify that the developed system can perform 50 fps (frame per second) real-time 3-D measurement with 260 K 3-D points per frame. A speedup of up to 180 times is obtained for the performance of the proposed technique using a NVIDIA GT560Ti graphics card rather than a sequential C in a 3.4 GHZ Inter Core i7 3770.

A new database sub-system for grain-size analysis

NASA Astrophysics Data System (ADS)

Suckow, Axel

2013-04-01

Detailed grain-size analyses of large depth profiles for palaeoclimate studies create large amounts of data. For instance (Novothny et al., 2011) presented a depth profile of grain-size analyses with 2 cm resolution and a total depth of more than 15 m, where each sample was measured with 5 repetitions on a Beckman Coulter LS13320 with 116 channels. This adds up to a total of more than four million numbers. Such amounts of data are not easily post-processed by spreadsheets or standard software; also MS Access databases would face serious performance problems. The poster describes a database sub-system dedicated to grain-size analyses. It expands the LabData database and laboratory management system published by Suckow and Dumke (2001). This compatibility with a very flexible database system provides ease to import the grain-size data, as well as the overall infrastructure of also storing geographic context and the ability to organize content like comprising several samples into one set or project. It also allows easy export and direct plot generation of final data in MS Excel. The sub-system allows automated import of raw data from the Beckman Coulter LS13320 Laser Diffraction Particle Size Analyzer. During post processing MS Excel is used as a data display, but no number crunching is implemented in Excel. Raw grain size spectra can be exported and controlled as Number- Surface- and Volume-fractions, while single spectra can be locked for further post-processing. From the spectra the usual statistical values (i.e. mean, median) can be computed as well as fractions larger than a grain size, smaller than a grain size, fractions between any two grain sizes or any ratio of such values. These deduced values can be easily exported into Excel for one or more depth profiles. However, such a reprocessing for large amounts of data also allows new display possibilities: normally depth profiles of grain-size data are displayed only with summarized parameters like the clay

Micron-Resolution X-ray Structural Microscopy Studies of 3-D Grain Growth in Polycrystalline Aluminum

NASA Astrophysics Data System (ADS)

Budai, J. D.; Yang, W.; Tischler, J. Z.; Liu, W.; Larson, B. C.; Ice, G. E.

2004-03-01

We describe a new polychromatic x-ray microdiffraction technique providing 3D measurements of lattice structure, orientation and strain with submicron point-to-point spatial resolution. The instrument is located on the UNI-CAT II undulator beamline at the Advanced Photon Source and uses Kirkpatrick-Baez focusing mirrors, differential aperture CCD measurements and automated analysis of spatially-resolved Laue patterns. 3D x-ray structural microscopy is applicable to a wide range of materials investigations and here we describe 3D thermal grain growth studies in polycrystalline aluminum ( ˜1% Fe,Si) from Alcoa. The morphology and orientations of the grains in a hot-rolled aluminum sample were initially mapped. The sample was then annealed to induce grain growth, cooled to room temperature, and the same volume region was re-mapped to determine the thermal migration of all grain boundaries. Significant grain growth was observed after annealing above ˜350^oC where both low-angle and high-angle boundaries were mobile. These measurements will provide the detailed 3D experimental input needed for testing theories and computer models of 3D grain growth in bulk materials.

Free Enthalpy Differences between α-, π-, and 310-Helices of an Atomic Level Fine-Grained Alanine Deca-Peptide Solvated in Supramolecular Coarse-Grained Water.

PubMed

Lin, Zhixiong; Riniker, Sereina; van Gunsteren, Wilfred F

2013-03-12

Atomistic molecular dynamics simulations of peptides or proteins in aqueous solution are still limited to the multi-nanosecond time scale and multi-nanometer range by computational cost. Combining atomic solutes with a supramolecular solvent model in hybrid fine-grained/coarse-grained (FG/CG) simulations allows atomic detail in the region of interest while being computationally more efficient. We used enveloping distribution sampling (EDS) to calculate the free enthalpy differences between different helical conformations, i.e., α-, π-, and 310-helices, of an atomic level FG alanine deca-peptide solvated in a supramolecular CG water solvent. The free enthalpy differences obtained show that by replacing the FG solvent by the CG solvent, the π-helix is destabilized with respect to the α-helix by about 2.5 kJ mol(-1), and the 310-helix is stabilized with respect to the α-helix by about 9 kJ mol(-1). In addition, the dynamics of the peptide becomes faster. By introducing a FG water layer of 0.8 nm around the peptide, both thermodynamic and dynamic properties are recovered, while the hybrid FG/CG simulations are still four times more efficient than the atomistic simulations, even when the cutoff radius for the nonbonded interactions is increased from 1.4 to 2.0 nm. Hence, the hybrid FG/CG model, which yields an appropriate balance between reduced accuracy and enhanced computational speed, is very suitable for molecular dynamics simulation investigations of biomolecules.

Grain transportation prospects

DOT National Transportation Integrated Search

1999-08-01

Prospects for the U.S. grain and soybean crops have : improved since the first USDA projections for : 1999/2000 production in May. July projections for : combined grain (excluding rice) and soybean production : put this years crop at 15,958 millio...

Grain transportation prospects

DOT National Transportation Integrated Search

1999-06-01

U.S. grain transportation demand has strengthened relative : to year-ago levels since the beginning of calendar : year 1999. Rail demand has risen modestly during the : first months of the year. Rail shipments of grain since : January are up 4 percen...

U.S.-MEXICO BORDER PROGRAM ARIZONA BORDER STUDY--STANDARD OPERATING PROCEDURE FOR PERFORMANCE OF COMPUTER SOFTWARE: VERIFICATION AND VALIDATION (UA-D-2.0)

EPA Science Inventory

The purpose of this SOP is to define the procedures used for the initial and periodic verification and validation of computer programs used during the Arizona NHEXAS project and the Border study. Keywords: Computers; Software; QA/QC.

The U.S.-Mexico Border Program is sponsored ...

Grain dryer temperature field analysis

NASA Astrophysics Data System (ADS)

Li, Shizhuang; Cao, Shukun; Meng, Wenjing; Ma, Lingran

2017-09-01

Taking into account the drying process in the hot air temperature on the grain temperature has a great impact, and grain temperature and determines the quality of food after baking, so in order to ensure that the grain drying temperature in the safe range, the use of ANSYS FLUENT module of grain The temperature field was simulated in the drying process. The horizontal spacing of the angle box was 200mm and the vertical spacing was 240mm. At this time, the grain temperature distribution was more uniform and the drying was more adequate.

Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles

NASA Astrophysics Data System (ADS)

Katsoulakis, Markos A.; Vlachos, Dionisios G.

2003-11-01

We derive a hierarchy of successively coarse-grained stochastic processes and associated coarse-grained Monte Carlo (CGMC) algorithms directly from the microscopic processes as approximations in larger length scales for the case of diffusion of interacting particles on a lattice. This hierarchy of models spans length scales between microscopic and mesoscopic, satisfies a detailed balance, and gives self-consistent fluctuation mechanisms whose noise is asymptotically identical to the microscopic MC. Rigorous, detailed asymptotics justify and clarify these connections. Gradient continuous time microscopic MC and CGMC simulations are compared under far from equilibrium conditions to illustrate the validity of our theory and delineate the errors obtained by rigorous asymptotics. Information theory estimates are employed for the first time to provide rigorous error estimates between the solutions of microscopic MC and CGMC, describing the loss of information during the coarse-graining process. Simulations under periodic boundary conditions are used to verify the information theory error estimates. It is shown that coarse-graining in space leads also to coarse-graining in time by q2, where q is the level of coarse-graining, and overcomes in part the hydrodynamic slowdown. Operation counting and CGMC simulations demonstrate significant CPU savings in continuous time MC simulations that vary from q3 for short potentials to q4 for long potentials. Finally, connections of the new coarse-grained stochastic processes to stochastic mesoscopic and Cahn-Hilliard-Cook models are made.

Validation of the NCC Code for Staged Transverse Injection and Computations for a RBCC Combustor

NASA Technical Reports Server (NTRS)

Ajmani, Kumud; Liu, Nan-Suey

2005-01-01

The NCC code was validated for a case involving staged transverse injection into Mach 2 flow behind a rearward facing step. Comparisons with experimental data and with solutions from the FPVortex code was then used to perform computations to study fuel-air mixing for the combustor of a candidate rocket based combined cycle engine geometry. Comparisons with a one-dimensional analysis and a three-dimensional code (VULCAN) were performed to assess the qualitative and quantitative performance of the NCC solver.

Challenges to Computational Aerothermodynamic Simulation and Validation for Planetary Entry Vehicle Analysis

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.; Johnston, Christopher O.; Kleb, Bil

2010-01-01

Challenges to computational aerothermodynamic (CA) simulation and validation of hypersonic flow over planetary entry vehicles are discussed. Entry, descent, and landing (EDL) of high mass to Mars is a significant driver of new simulation requirements. These requirements include simulation of large deployable, flexible structures and interactions with reaction control system (RCS) and retro-thruster jets. Simulation of radiation and ablation coupled to the flow solver continues to be a high priority for planetary entry analyses, especially for return to Earth and outer planet missions. Three research areas addressing these challenges are emphasized. The first addresses the need to obtain accurate heating on unstructured tetrahedral grid systems to take advantage of flexibility in grid generation and grid adaptation. A multi-dimensional inviscid flux reconstruction algorithm is defined that is oriented with local flow topology as opposed to grid. The second addresses coupling of radiation and ablation to the hypersonic flow solver - flight- and ground-based data are used to provide limited validation of these multi-physics simulations. The third addresses the challenges of retro-propulsion simulation and the criticality of grid adaptation in this application. The evolution of CA to become a tool for innovation of EDL systems requires a successful resolution of these challenges.

Investigations of grain size dependent sediment transport phenomena on multiple scales

NASA Astrophysics Data System (ADS)

Thaxton, Christopher S.

Sediment transport processes in coastal and fluvial environments resulting from disturbances such as urbanization, mining, agriculture, military operations, and climatic change have significant impact on local, regional, and global environments. Primarily, these impacts include the erosion and deposition of sediment, channel network modification, reduction in downstream water quality, and the delivery of chemical contaminants. The scale and spatial distribution of these effects are largely attributable to the size distribution of the sediment grains that become eligible for transport. An improved understanding of advective and diffusive grain-size dependent sediment transport phenomena will lead to the development of more accurate predictive models and more effective control measures. To this end, three studies were performed that investigated grain-size dependent sediment transport on three different scales. Discrete particle computer simulations of sheet flow bedload transport on the scale of 0.1--100 millimeters were performed on a heterogeneous population of grains of various grain sizes. The relative transport rates and diffusivities of grains under both oscillatory and uniform, steady flow conditions were quantified. These findings suggest that boundary layer formalisms should describe surface roughness through a representative grain size that is functionally dependent on the applied flow parameters. On the scale of 1--10m, experiments were performed to quantify the hydrodynamics and sediment capture efficiency of various baffles installed in a sediment retention pond, a commonly used sedimentation control measure in watershed applications. Analysis indicates that an optimum sediment capture effectiveness may be achieved based on baffle permeability, pond geometry and flow rate. Finally, on the scale of 10--1,000m, a distributed, bivariate watershed terain evolution module was developed within GRASS GIS. Simulation results for variable grain sizes and for

Swash mark and grain flow

USGS Publications Warehouse

Sallenger,, Asbury H.

1981-01-01

Swash marks composed entirely of coarse sand are commonly found on coarse-sand beaches. These swash marks are 10 to 30 centimeters in width and a few millimeters to one centimeter in height. Previous observations, mostly on finer-sand beaches, indicate swash marks are seldom over a few millimeters in height and are commonly composed of material readily floated by surface tension (e.g., mica flakes and shell fragments). Swash marks composed of coarse sand have both fining seaward and fining with depth trends in grain size. Apparently, the leading margin of a wave upwash drives a highly concentrated flow of grains in which both grain size and grain velocity decrease with depth. Therefore, large grains are transported at greater velocities than are smaller grains. Thus, at the maximum advance of an upwash, a swash mark is deposited which has the observed fining seaward and fining with depth trends in grain size.

3-D modeling of ductile tearing using finite elements: Computational aspects and techniques

NASA Astrophysics Data System (ADS)

Gullerud, Arne Stewart

This research focuses on the development and application of computational tools to perform large-scale, 3-D modeling of ductile tearing in engineering components under quasi-static to mild loading rates. Two standard models for ductile tearing---the computational cell methodology and crack growth controlled by the crack tip opening angle (CTOA)---are described and their 3-D implementations are explored. For the computational cell methodology, quantification of the effects of several numerical issues---computational load step size, procedures for force release after cell deletion, and the porosity for cell deletion---enables construction of computational algorithms to remove the dependence of predicted crack growth on these issues. This work also describes two extensions of the CTOA approach into 3-D: a general 3-D method and a constant front technique. Analyses compare the characteristics of the extensions, and a validation study explores the ability of the constant front extension to predict crack growth in thin aluminum test specimens over a range of specimen geometries, absolutes sizes, and levels of out-of-plane constraint. To provide a computational framework suitable for the solution of these problems, this work also describes the parallel implementation of a nonlinear, implicit finite element code. The implementation employs an explicit message-passing approach using the MPI standard to maintain portability, a domain decomposition of element data to provide parallel execution, and a master-worker organization of the computational processes to enhance future extensibility. A linear preconditioned conjugate gradient (LPCG) solver serves as the core of the solution process. The parallel LPCG solver utilizes an element-by-element (EBE) structure of the computations to permit a dual-level decomposition of the element data: domain decomposition of the mesh provides efficient coarse-grain parallel execution, while decomposition of the domains into blocks of similar

External validation of Medicare claims codes for digital mammography and computer-aided detection.

PubMed

Fenton, Joshua J; Zhu, Weiwei; Balch, Steven; Smith-Bindman, Rebecca; Lindfors, Karen K; Hubbard, Rebecca A

2012-08-01

While Medicare claims are a potential resource for clinical mammography research or quality monitoring, the validity of key data elements remains uncertain. Claims codes for digital mammography and computer-aided detection (CAD), for example, have not been validated against a credible external reference standard. We matched Medicare mammography claims for women who received bilateral mammograms from 2003 to 2006 to corresponding mammography data from the Breast Cancer Surveillance Consortium (BCSC) registries in four U.S. states (N = 253,727 mammograms received by 120,709 women). We assessed the accuracy of the claims-based classifications of bilateral mammograms as either digital versus film and CAD versus non-CAD relative to a reference standard derived from BCSC data. Claims data correctly classified the large majority of film and digital mammograms (97.2% and 97.3%, respectively), yielding excellent agreement beyond chance (κ = 0.90). Claims data correctly classified the large majority of CAD mammograms (96.6%) but a lower percentage of non-CAD mammograms (86.7%). Agreement beyond chance remained high for CAD classification (κ = 0.83). From 2003 to 2006, the predictive values of claims-based digital and CAD classifications increased as the sample prevalences of each technology increased. Medicare claims data can accurately distinguish film and digital bilateral mammograms and mammograms conducted with and without CAD. The validity of Medicare claims data regarding film versus digital mammography and CAD suggests that these data elements can be useful in research and quality improvement. ©2012 AACR.

Coarse-grained molecular dynamics simulations for giant protein-DNA complexes

NASA Astrophysics Data System (ADS)

Takada, Shoji

Biomolecules are highly hierarchic and intrinsically flexible. Thus, computational modeling calls for multi-scale methodologies. We have been developing a coarse-grained biomolecular model where on-average 10-20 atoms are grouped into one coarse-grained (CG) particle. Interactions among CG particles are tuned based on atomistic interactions and the fluctuation matching algorithm. CG molecular dynamics methods enable us to simulate much longer time scale motions of much larger molecular systems than fully atomistic models. After broad sampling of structures with CG models, we can easily reconstruct atomistic models, from which one can continue conventional molecular dynamics simulations if desired. Here, we describe our CG modeling methodology for protein-DNA complexes, together with various biological applications, such as the DNA duplication initiation complex, model chromatins, and transcription factor dynamics on chromatin-like environment.

Automated validation of a computer operating system

NASA Technical Reports Server (NTRS)

Dervage, M. M.; Milberg, B. A.

1970-01-01

Programs apply selected input/output loads to complex computer operating system and measure performance of that system under such loads. Technique lends itself to checkout of computer software designed to monitor automated complex industrial systems.

A coarse-grained computational model of the nuclear pore complex predicts Phe-Gly nucleoporin dynamics

DOE PAGES

Pulupa, Joan; Rachh, Manas; Tomasini, Michael D.; ...

2017-09-08

The phenylalanine-glycine–repeat nucleoporins (FG-Nups), which occupy the lumen of the nuclear pore complex (NPC), are critical for transport between the nucleus and cytosol. Although NPCs differ in composition across species, they are largely conserved in organization and function. Transport through the pore is on the millisecond timescale. Here, to explore the dynamics of nucleoporins on this timescale, we use coarse-grained computational simulations. These simulations generate predictions that can be experimentally tested to distinguish between proposed mechanisms of transport. Our model reflects the conserved structure of the NPC, in which FG-Nup filaments extend into the lumen and anchor along the interiormore » of the channel. The lengths of the filaments in our model are based on the known characteristics of yeast FG-Nups. The FG-repeat sites also bind to each other, and we vary this association over several orders of magnitude and run 100-ms simulations for each value. The autocorrelation functions of the orientation of the simulated FG-Nups are compared with in vivo anisotropy data. We observe that FG-Nups reptate back and forth through the NPC at timescales commensurate with experimental measurements of the speed of cargo transport through the NPC. Our results are consistent with models of transport where FG-Nup filaments are free to move across the central channel of the NPC, possibly informing how cargo might transverse the NPC.« less

A coarse-grained computational model of the nuclear pore complex predicts Phe-Gly nucleoporin dynamics

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

Pulupa, Joan; Rachh, Manas; Tomasini, Michael D.

The phenylalanine-glycine–repeat nucleoporins (FG-Nups), which occupy the lumen of the nuclear pore complex (NPC), are critical for transport between the nucleus and cytosol. Although NPCs differ in composition across species, they are largely conserved in organization and function. Transport through the pore is on the millisecond timescale. Here, to explore the dynamics of nucleoporins on this timescale, we use coarse-grained computational simulations. These simulations generate predictions that can be experimentally tested to distinguish between proposed mechanisms of transport. Our model reflects the conserved structure of the NPC, in which FG-Nup filaments extend into the lumen and anchor along the interiormore » of the channel. The lengths of the filaments in our model are based on the known characteristics of yeast FG-Nups. The FG-repeat sites also bind to each other, and we vary this association over several orders of magnitude and run 100-ms simulations for each value. The autocorrelation functions of the orientation of the simulated FG-Nups are compared with in vivo anisotropy data. We observe that FG-Nups reptate back and forth through the NPC at timescales commensurate with experimental measurements of the speed of cargo transport through the NPC. Our results are consistent with models of transport where FG-Nup filaments are free to move across the central channel of the NPC, possibly informing how cargo might transverse the NPC.« less

Validation of GPU-accelerated superposition-convolution dose computations for the Small Animal Radiation Research Platform.

PubMed

Cho, Nathan; Tsiamas, Panagiotis; Velarde, Esteban; Tryggestad, Erik; Jacques, Robert; Berbeco, Ross; McNutt, Todd; Kazanzides, Peter; Wong, John

2018-05-01

The Small Animal Radiation Research Platform (SARRP) has been developed for conformal microirradiation with on-board cone beam CT (CBCT) guidance. The graphics processing unit (GPU)-accelerated Superposition-Convolution (SC) method for dose computation has been integrated into the treatment planning system (TPS) for SARRP. This paper describes the validation of the SC method for the kilovoltage energy by comparing with EBT2 film measurements and Monte Carlo (MC) simulations. MC data were simulated by EGSnrc code with 3 × 10 8 -1.5 × 10 9 histories, while 21 photon energy bins were used to model the 220 kVp x-rays in the SC method. Various types of phantoms including plastic water, cork, graphite, and aluminum were used to encompass the range of densities of mouse organs. For the comparison, percentage depth dose (PDD) of SC, MC, and film measurements were analyzed. Cross beam (x,y) dosimetric profiles of SC and film measurements are also presented. Correction factors (CFz) to convert SC to MC dose-to-medium are derived from the SC and MC simulations in homogeneous phantoms of aluminum and graphite to improve the estimation. The SC method produces dose values that are within 5% of film measurements and MC simulations in the flat regions of the profile. The dose is less accurate at the edges, due to factors such as geometric uncertainties of film placement and difference in dose calculation grids. The GPU-accelerated Superposition-Convolution dose computation method was successfully validated with EBT2 film measurements and MC calculations. The SC method offers much faster computation speed than MC and provides calculations of both dose-to-water in medium and dose-to-medium in medium. © 2018 American Association of Physicists in Medicine.

Validating spatiotemporal predictions of an important pest of small grains.

PubMed

Merrill, Scott C; Holtzer, Thomas O; Peairs, Frank B; Lester, Philip J

2015-01-01

Arthropod pests are typically managed using tactics applied uniformly to the whole field. Precision pest management applies tactics under the assumption that within-field pest pressure differences exist. This approach allows for more precise and judicious use of scouting resources and management tactics. For example, a portion of a field delineated as attractive to pests may be selected to receive extra monitoring attention. Likely because of the high variability in pest dynamics, little attention has been given to developing precision pest prediction models. Here, multimodel synthesis was used to develop a spatiotemporal model predicting the density of a key pest of wheat, the Russian wheat aphid, Diuraphis noxia (Kurdjumov). Spatially implicit and spatially explicit models were synthesized to generate spatiotemporal pest pressure predictions. Cross-validation and field validation were used to confirm model efficacy. A strong within-field signal depicting aphid density was confirmed with low prediction errors. Results show that the within-field model predictions will provide higher-quality information than would be provided by traditional field scouting. With improvements to the broad-scale model component, the model synthesis approach and resulting tool could improve pest management strategy and provide a template for the development of spatially explicit pest pressure models. © 2014 Society of Chemical Industry.

Grain Flow at High Stresses

NASA Astrophysics Data System (ADS)

McSaveney, M. J.

2015-12-01

The transport mechanism of rapid long-runout rock avalanches was a hotly debated topic when I came on the scene in 1967. So how come it is still debated today? My explanation is that it is the expected outcome of peer review, poor comprehension, and technological advances outpacing intellectual advances. Why think about the problem when we can model it! So let us think about the problem. Shreve thought that rock avalanches fell upon and trapped a layer of air. What physics was he thinking about? It is how feathers and tissue papers fall. When my rock avalanches fly, they fly like unlubricated bricks using the physics of projectiles and ballistics. But the main transport mechanism is not flight. The dominant impression from watching a rock avalanche in motion is of fluid flow, as Heim described it in 1882. A rock avalanche is a very large grain flow. Bagnold studied dispersive grain flows, but why should one assume that rock avalanches are dispersive grain flows as many do. The more common grain flow type is a dense grain flow and rock avalanches are dense grain flows in which the weight can and does generate very high stresses at grain contacts. Brittle rock deforms elastically up to its compressive strength, whereupon it breaks, releasing elastic strain as transient elastic strain (seismic energy to a seismologist, acoustic energy to a physicist). Melosh and others have shown that acoustic energy can fluidize a grain mass. There is no exotic physics behind grain flow at high stress. When grains break, the released elastic strain has to go somewhere, and it goes somewhere principally by transmission though grain contacts. Depending on the state of stress at the grain contact, the contact will pass the stress or will slip at conventional values of Coulomb friction. Enough thinking! A physical model of the entire process is too big for any laboratory. So whose numerical model will do it?

Three-dimensional computational fluid dynamics modelling and experimental validation of the Jülich Mark-F solid oxide fuel cell stack

NASA Astrophysics Data System (ADS)

Nishida, R. T.; Beale, S. B.; Pharoah, J. G.; de Haart, L. G. J.; Blum, L.

2018-01-01

This work is among the first where the results of an extensive experimental research programme are compared to performance calculations of a comprehensive computational fluid dynamics model for a solid oxide fuel cell stack. The model, which combines electrochemical reactions with momentum, heat, and mass transport, is used to obtain results for an established industrial-scale fuel cell stack design with complex manifolds. To validate the model, comparisons with experimentally gathered voltage and temperature data are made for the Jülich Mark-F, 18-cell stack operating in a test furnace. Good agreement is obtained between the model and experiment results for cell voltages and temperature distributions, confirming the validity of the computational methodology for stack design. The transient effects during ramp up of current in the experiment may explain a lower average voltage than model predictions for the power curve.

Formation Timescales of Amosphous Rims on Lunar Grains Derived from ARTEMIS Observations

NASA Technical Reports Server (NTRS)

Poppe, A. R.; Farrell, W. M.; Halekas, Jasper S.

2018-01-01

The weathering of airless bodies exposed to space is a fundamental process in the formation and evolution of planetary surfaces. At the Moon, space weathering induces a variety of physical, chemical, and optical changes including the formation of nanometer-sized amorphous rims on individual lunar grains. These rims are formed by vapor redeposition from micrometeoroid impacts and ion irradiation-induced amorphization of the crystalline matrix. For ion irradiation-induced rims, however, laboratory experiments of the depth and formation timescales of these rims stand in stark disagreement with observations of lunar soil grains. We use observations by the Acceleration, Reconnection, Turbulence, and Electrodynamics of the Moon's Interaction with the Sun (ARTEMIS) spacecraft in orbit around the Moon to compute the mean ion flux to the lunar surface between 10 eV and 5 MeV and convolve this flux with ion irradiation-induced vacancy production rates as a function of depth calculated using the Stopping Range of Ions in Matter model. By combining these results with laboratory measurements of the critical fluence for charged-particle amorphization in olivine, we can predict the formation timescale of amorphous rims as a function of depth in olivinic grains. This analysis resolves two outstanding issues: (1) the provenance of >100 nm amorphous rims on lunar grains and (2) the nature of the depth-age relationship for amorphous rims on lunar grains.

Formation Timescales of Amorphous Rims on Lunar Grains Derived From ARTEMIS Observations

NASA Astrophysics Data System (ADS)

Poppe, A. R.; Farrell, W. M.; Halekas, J. S.

2018-01-01

The weathering of airless bodies exposed to space is a fundamental process in the formation and evolution of planetary surfaces. At the Moon, space weathering induces a variety of physical, chemical, and optical changes including the formation of nanometer-sized amorphous rims on individual lunar grains. These rims are formed by vapor redeposition from micrometeoroid impacts and ion irradiation-induced amorphization of the crystalline matrix. For ion irradiation-induced rims, however, laboratory experiments of the depth and formation timescales of these rims stand in stark disagreement with observations of lunar soil grains. We use observations by the Acceleration, Reconnection, Turbulence, and Electrodynamics of the Moon's Interaction with the Sun (ARTEMIS) spacecraft in orbit around the Moon to compute the mean ion flux to the lunar surface between 10 eV and 5 MeV and convolve this flux with ion irradiation-induced vacancy production rates as a function of depth calculated using the Stopping Range of Ions in Matter model. By combining these results with laboratory measurements of the critical fluence for charged-particle amorphization in olivine, we can predict the formation timescale of amorphous rims as a function of depth in olivinic grains. This analysis resolves two outstanding issues: (1) the provenance of >100 nm amorphous rims on lunar grains and (2) the nature of the depth-age relationship for amorphous rims on lunar grains.

Cereal grains and coronary heart disease.

PubMed

Truswell, A S