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Sample records for cementitious systems multiscale

  1. Multi-Scale Modeling of Cementitious Materials (Briefing Chart)

    DTIC Science & Technology

    2014-08-31

    FEA approach. Voxels are generated for a heterogeneous cementitious material (Type-I cement ) consisting of typical volume fractions of various...for public release; distribution is unlimited. Micromechanics Based Representative Volume Element Modeling of Heterogeneous Cement Paste The views...P.O. Box 12211 Research Triangle Park, NC 27709-2211 cement paste, microstructure, RVE modeling, micromechanics REPORT DOCUMENTATION PAGE 11. SPONSOR

  2. A numerical approach for the design of multiscale fibre-reinforced cementitious composites

    NASA Astrophysics Data System (ADS)

    Montero-Chacón, Francisco; Schlangen, Erik; Cifuentes, Héctor; Medina, Fernando

    2015-10-01

    In the present work, a numerical framework for the design of new multiscale fibre-reinforced cementitious composites is presented. This is accomplished by covering three different length scales, namely the micro-, meso- and macroscale. At the microscale (here defined as ~1 mm), an enhanced fibre-reinforced lattice model is presented for the simulation of strain hardening cementitious composites. On the other hand, the analysis of fibre-reinforced concrete is performed at the mesoscale (~10 mm) by means of a novel lattice-particle model. The main variables in both models are the fibre dimensions (i.e. length and diameter), the fibre volume content and the fibre-matrix bond behaviour. Their contribution to the global mechanical properties is discussed in details. Finally, the structural characterisation of the fibre-reinforced cementitious composites (FRCC) is carried out by means of a hierarchical numerical homogenisation of the material behaviour, integrating the information obtained from lower scales into the macroscale problem (~1 m). The macroscopic response of the resulting material is characterised via three-point bending tests using a continuum damage plastic model. Although the described lattice models can be used independently as design tools in fibre cement-based composites at the micro- or mesoscale, the multiscale procedure described in this paper allows for the development of new types of FRCC by considering the effect of the multiple-scale fibre-reinforcement.

  3. Temporary Cementitious Sealers in Enhanced Geothermal Systems

    SciTech Connect

    Sugama T.; Pyatina, T.; Butcher, T.; Brothers, L.; Bour, D.

    2011-12-31

    Unlike conventional hydrothennal geothermal technology that utilizes hot water as the energy conversion resources tapped from natural hydrothermal reservoir located at {approx}10 km below the ground surface, Enhanced Geothermal System (EGS) must create a hydrothermal reservoir in a hot rock stratum at temperatures {ge}200 C, present in {approx}5 km deep underground by employing hydraulic fracturing. This is the process of initiating and propagating a fracture as well as opening pre-existing fractures in a rock layer. In this operation, a considerable attention is paid to the pre-existing fractures and pressure-generated ones made in the underground foundation during drilling and logging. These fractures in terms of lost circulation zones often cause the wastage of a substantial amount of the circulated water-based drilling fluid or mud. Thus, such lost circulation zones must be plugged by sealing materials, so that the drilling operation can resume and continue. Next, one important consideration is the fact that the sealers must be disintegrated by highly pressured water to reopen the plugged fractures and to promote the propagation of reopened fractures. In response to this need, the objective of this phase I project in FYs 2009-2011 was to develop temporary cementitious fracture sealing materials possessing self-degradable properties generating when {ge} 200 C-heated scalers came in contact with water. At BNL, we formulated two types of non-Portland cementitious systems using inexpensive industrial by-products with pozzolanic properties, such as granulated blast-furnace slag from the steel industries, and fly ashes from coal-combustion power plants. These byproducts were activated by sodium silicate to initiate their pozzolanic reactions, and to create a cemetitious structure. One developed system was sodium silicate alkali-activated slag/Class C fly ash (AASC); the other was sodium silicate alkali-activated slag/Class F fly ash (AASF) as the binder of temper

  4. Multi-scale roughness measurement of cementitious materials using different optical profilers and window resizing analysis

    NASA Astrophysics Data System (ADS)

    Montgomery, Paul C.; Salzenstein, Fabien; Gianto, Gianto; Apedo, Komla L.; Serres, Nicolas; Fond, Christophe; Feugeas, Françoise

    2015-05-01

    In the development of new eco-cements for ecologically friendly construction, the porosity, surface structure and chemical nature of the material can influence the bioreceptivity of the surface and the aptitude or not of environmental micro-organisms to form biofilms. Such films are the source of biocontamination that can lead to a degradation in the structural properties over time. Accurate measurement of surface roughness and topography are important to help in the understanding of this interaction. Optical profilers are well adapted to the quantifying of large surface roughness typical of cementitious materials, being more rapid and better able to cope with high roughness compared with stylus and near field probe techniques. But any given surface profiler typically has specific range limits in terms of axial and lateral resolution and field of view, resulting in different roughness values according to the type of optical profiler used. In the present work, unpolished and polished cement paste samples have been measured with two different systems, one using interference microscopy and the other, chromatic confocal sensing. Comparison of the results from both techniques using the method of window re-sizing, more commonly used in tribology, has been used for calculating the average roughness parameters at different scales. The initial results obtained show a successful overlap of the results for the unpolished samples and a slight separation for the polished samples. The validation of the measurements is demonstrated together with a revealing of differences in the measurements on different types of surfaces due to variations in instrument performance.

  5. Multiscale characterization of chemical–mechanical interactions between polymer fibers and cementitious matrix

    SciTech Connect

    Hernández-Cruz, Daniel; Hargis, Craig W.; Bae, Sungchul; Itty, Pierre A.; Meral, Cagla; Dominowski, Jolee; Radler, Michael J.; Kilcoyne, David A.; Monteiro, Paulo J. M.

    2014-04-01

    Together with a series of mechanical tests, the interactions and potential bonding between polymeric fibers and cementitious materials were studied using scanning transmission X-ray microscopy (STXM) and microtomography (lCT). Experimental results showed that these techniques have great potential to characterize the polymer fiber-hydrated cement-paste matrix interface, as well as differentiating the chemistry of the two components of a bi-polymer (hybrid) fiber the polypropylene core and the ethylene acrylic acid copolymer sheath. Similarly, chemical interactions between the hybrid fiber and the cement hydration products were observed, indicating the chemical bonding between the sheath and the hardened cement paste matrix. Microtomography allowed visualization of the performance of the samples, and the distribution and orientation of the two types of fiber in mortar. Beam flexure tests confirmed improved tensile strength of mixes containing hybrid fibers, and expansion bar tests showed similar reductions in expansion for the polypropylene and hybrid fiber mortar bars.

  6. Multiscale Cloud System Modeling

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo; Moncrieff, Mitchell W.

    2009-01-01

    The central theme of this paper is to describe how cloud system resolving models (CRMs) of grid spacing approximately 1 km have been applied to various important problems in atmospheric science across a wide range of spatial and temporal scales and how these applications relate to other modeling approaches. A long-standing problem concerns the representation of organized precipitating convective cloud systems in weather and climate models. Since CRMs resolve the mesoscale to large scales of motion (i.e., 10 km to global) they explicitly address the cloud system problem. By explicitly representing organized convection, CRMs bypass restrictive assumptions associated with convective parameterization such as the scale gap between cumulus and large-scale motion. Dynamical models provide insight into the physical mechanisms involved with scale interaction and convective organization. Multiscale CRMs simulate convective cloud systems in computational domains up to global and have been applied in place of contemporary convective parameterizations in global models. Multiscale CRMs pose a new challenge for model validation, which is met in an integrated approach involving CRMs, operational prediction systems, observational measurements, and dynamical models in a new international project: the Year of Tropical Convection, which has an emphasis on organized tropical convection and its global effects.

  7. Glass science tutorial: Lecture No. 8, introduction cementitious systems for Low-Level Waste immobilization

    SciTech Connect

    Young, J.F.; Kirkpatrick, R.J.; Mason, T.O.; Brough, A.

    1995-07-01

    This report presents details about cementitious systems for low-level waste immobilization. Topics discussed include: composition and properties of portland cement; hydration properties; microstructure of concrete; pozzolans; slags; zeolites; transport properties; and geological aspects of long-term durability of concrete.

  8. Oxidation of carbon fiber surfaces for use as reinforcement in high-temperature cementitious material systems

    DOEpatents

    Sugama, Toshifumi

    1990-01-01

    The interfacial bond characteristics between carbon fiber and a cement matrix, in high temperature fiber-reinforced cementitious composite systems, can be improved by the oxidative treatment of the fiber surfaces. Compositions and the process for producing the compositions are disclosed.

  9. Oxidation of carbon fiber surfaces for use as reinforcement in high-temperature cementitious material systems

    DOEpatents

    Sugama, Toshifumi.

    1990-05-22

    The interfacial bond characteristics between carbon fiber and a cement matrix, in high temperature fiber-reinforced cementitious composite systems, can be improved by the oxidative treatment of the fiber surfaces. Compositions and the process for producing the compositions are disclosed. 2 figs.

  10. A new system for crack closure of cementitious materials using shrinkable polymers

    SciTech Connect

    Jefferson, Anthony; Joseph, Christopher; Lark, Robert; Isaacs, Ben; Dunn, Simon; Weager, Brendon

    2010-05-15

    This paper presents details of an original crack-closure system for cementitious materials using shrinkable polymer tendons. The system involves the incorporation of unbonded pre-oriented polymer tendons in cementitious beams. Crack closure is achieved by thermally activating the shrinkage mechanism of the restrained polymer tendons after the cement-based material has undergone initial curing. The feasibility of the system is demonstrated in a series of small scale experiments on pre-cracked prismatic mortar specimens. The results from these tests show that, upon activation, the polymer tendon completely closes the preformed macro-cracks and imparts a significant stress across the crack faces. The potential of the system to enhance the natural autogenous crack healing process and generally improve the durability of concrete structures is addressed.

  11. Thermally conductive cementitious grout for geothermal heat pump systems

    DOEpatents

    Allan, Marita

    2001-01-01

    A thermally conductive cement-sand grout for use with a geothermal heat pump system. The cement sand grout contains cement, silica sand, a superplasticizer, water and optionally bentonite. The present invention also includes a method of filling boreholes used for geothermal heat pump systems with the thermally conductive cement-sand grout. The cement-sand grout has improved thermal conductivity over neat cement and bentonite grouts, which allows shallower bore holes to be used to provide an equivalent heat transfer capacity. In addition, the cement-sand grouts of the present invention also provide improved bond strengths and decreased permeabilities. The cement-sand grouts can also contain blast furnace slag, fly ash, a thermoplastic air entraining agent, latex, a shrinkage reducing admixture, calcium oxide and combinations thereof.

  12. Multiscale Computational Models of Complex Biological Systems

    PubMed Central

    Walpole, Joseph; Papin, Jason A.; Peirce, Shayn M.

    2014-01-01

    Integration of data across spatial, temporal, and functional scales is a primary focus of biomedical engineering efforts. The advent of powerful computing platforms, coupled with quantitative data from high-throughput experimental platforms, has allowed multiscale modeling to expand as a means to more comprehensively investigate biological phenomena in experimentally relevant ways. This review aims to highlight recently published multiscale models of biological systems while using their successes to propose the best practices for future model development. We demonstrate that coupling continuous and discrete systems best captures biological information across spatial scales by selecting modeling techniques that are suited to the task. Further, we suggest how to best leverage these multiscale models to gain insight into biological systems using quantitative, biomedical engineering methods to analyze data in non-intuitive ways. These topics are discussed with a focus on the future of the field, the current challenges encountered, and opportunities yet to be realized. PMID:23642247

  13. Modeling of early age loss of lithium ions from pore solution of cementitious systems treated with lithium nitrate

    SciTech Connect

    Kim, Taehwan Olek, Jan

    2015-01-15

    Addition of lithium nitrate admixture to the fresh concrete mixture helps to minimize potential problems related to alkali-silica reaction. For this admixture to function as an effective ASR control measure, it is imperative that the lithium ions remain in the pore solution. However, it was found that about 50% of the originally added lithium ions are removed from the pore solution during early stages of hydration. This paper revealed that the magnitude of the Li{sup +} ion loss is highly dependent on the concentration of Li{sup +} ions in the pore solution and the hydration rate of the cementitious systems. Using these findings, an empirical model has been developed which can predict the loss of Li{sup +} ions from the pore solution during the hydration period. The proposed model can be used to investigate the effects of mixture parameters on the loss of Li{sup +} ions from the pore solution of cementitious system.

  14. Multi-scale biomedical systems: measurement challenges

    NASA Astrophysics Data System (ADS)

    Summers, R.

    2016-11-01

    Multi-scale biomedical systems are those that represent interactions in materials, sensors, and systems from a holistic perspective. It is possible to view such multi-scale activity using measurement of spatial scale or time scale, though in this paper only the former is considered. The biomedical application paradigm comprises interactions that range from quantum biological phenomena at scales of 10-12 for one individual to epidemiological studies of disease spread in populations that in a pandemic lead to measurement at a scale of 10+7. It is clear that there are measurement challenges at either end of this spatial scale, but those challenges that relate to the use of new technologies that deal with big data and health service delivery at the point of care are also considered. The measurement challenges lead to the use, in many cases, of model-based measurement and the adoption of virtual engineering. It is these measurement challenges that will be uncovered in this paper.

  15. The pyramid system for multiscale raster analysis

    USGS Publications Warehouse

    De Cola, L.; Montagne, N.

    1993-01-01

    Geographical research requires the management and analysis of spatial data at multiple scales. As part of the U.S. Geological Survey's global change research program a software system has been developed that reads raster data (such as an image or digital elevation model) and produces a pyramid of aggregated lattices as well as various measurements of spatial complexity. For a given raster dataset the system uses the pyramid to report: (1) mean, (2) variance, (3) a spatial autocorrelation parameter based on multiscale analysis of variance, and (4) a monofractal scaling parameter based on the analysis of isoline lengths. The system is applied to 1-km digital elevation model (DEM) data for a 256-km2 region of central California, as well as to 64 partitions of the region. PYRAMID, which offers robust descriptions of data complexity, also is used to describe the behavior of topographic aspect with scale. ?? 1993.

  16. Magnetospheric MultiScale (MMS) System Manager

    NASA Technical Reports Server (NTRS)

    Schiff, Conrad; Maher, Francis Alfred; Henely, Sean Philip; Rand, David

    2014-01-01

    The Magnetospheric MultiScale (MMS) mission is an ambitious NASA space science mission in which 4 spacecraft are flown in tight formation about a highly elliptical orbit. Each spacecraft has multiple instruments that measure particle and field compositions in the Earths magnetosphere. By controlling the members relative motion, MMS can distinguish temporal and spatial fluctuations in a way that a single spacecraft cannot.To achieve this control, 2 sets of four maneuvers, distributed evenly across the spacecraft must be performed approximately every 14 days. Performing a single maneuver on an individual spacecraft is usually labor intensive and the complexity becomes clearly increases with four. As a result, the MMS flight dynamics team turned to the System Manager to put the routine or error-prone under machine control freeing the analysts for activities that require human judgment.The System Manager is an expert system that is capable of handling operations activities associated with performing MMS maneuvers. As an expert system, it can work off a known schedule, launching jobs based on a one-time occurrence or on a set reoccurring schedule. It is also able to detect situational changes and use event-driven programming to change schedules, adapt activities, or call for help.

  17. Microphysics in Multi-scale Modeling System with Unified Physics

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2012-01-01

    Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the microphysics development and its performance for the multi-scale modeling system will be presented.

  18. Multiscale integration schemes for jump-diffusion systems

    SciTech Connect

    Givon, D.; Kevrekidis, I.G.

    2008-12-09

    We study a two-time-scale system of jump-diffusion stochastic differential equations. We analyze a class of multiscale integration methods for these systems, which, in the spirit of [1], consist of a hybridization between a standard solver for the slow components and short runs for the fast dynamics, which are used to estimate the effect that the fast components have on the slow ones. We obtain explicit bounds for the discrepancy between the results of the multiscale integration method and the slow components of the original system.

  19. New methods to quantify the cracking performance of cementitious systems made with internal curing

    NASA Astrophysics Data System (ADS)

    Schlitter, John L.

    The use of high performance concretes that utilize low water-cement ratios have been promoted for use in infrastructure based on their potential to increase durability and service life because they are stronger and less porous. Unfortunately, these benefits are not always realized due to the susceptibility of high performance concrete to undergo early age cracking caused by shrinkage. This problem is widespread and effects federal, state, and local budgets that must maintain or replace deterioration caused by cracking. As a result, methods to reduce or eliminate early age shrinkage cracking have been investigated. Internal curing is one such method in which a prewetted lightweight sand is incorporated into the concrete mixture to provide internal water as the concrete cures. This action can significantly reduce or eliminate shrinkage and in some cases causes a beneficial early age expansion. Standard laboratory tests have been developed to quantify the shrinkage cracking potential of concrete. Unfortunately, many of these tests may not be appropriate for use with internally cured mixtures and only provide limited amounts of information. Most standard tests are not designed to capture the expansive behavior of internally cured mixtures. This thesis describes the design and implementation of two new testing devices that overcome the limitations of current standards. The first device discussed in this thesis is called the dual ring. The dual ring is a testing device that quantifies the early age restrained shrinkage performance of cementitious mixtures. The design of the dual ring is based on the current ASTM C 1581-04 standard test which utilizes one steel ring to restrain a cementitious specimen. The dual ring overcomes two important limitations of the standard test. First, the standard single ring test cannot restrain the expansion that takes place at early ages which is not representative of field conditions. The dual ring incorporates a second restraining ring

  20. Multi-scale validation of a nanodiamond drug delivery system and multi-scale engineering education

    NASA Astrophysics Data System (ADS)

    Schwalbe, Michelle Kristin

    This dissertation has two primary concerns: (i) evaluating the uncertainty and prediction capabilities of a nanodiamond drug delivery model using Bayesian calibration and bias correction, and (ii) determining conceptual difficulties of multi-scale analysis from an engineering education perspective. A Bayesian uncertainty quantification scheme is used to analyze computational and experimental data for the localized cancer drug delivery system. Since this system is largely unknown, assessing the uncertainty at various developmental stages as well as on different physical scales is important to determine functioning of this system. Adsorption of DOX (a cancer fighting drug) to nanodiamonds is measured in two ways: (1) experimentally via UV Visible Spectroscopy and (2) numerically using stochastic molecular dynamics simulations. These two sets of data are used in a Bayesian calibration and bias correction analysis such that the pH is the input parameter, the percentage of carboxyl, the functional group on the surface of the nanodiamond, is the calibration parameter, and both modeling and experimental errors are accounted for in the uncertainty analysis. The acid dissociating constant pKa value of the nanodiamond is also used for system calibration. A Bayesian bias correction analysis is also performed to measure the impact of nanodiamond aggregation. From these analyses, an estimate of the uncertainty in the system is determined, the optimal pKa value and percentage of carboxyl is found, the impact of the experimental and modeling physical scale differences is examined, the impact of clustering is measured, and a research path to further reducing the system uncertainty is given. The second research issue covered in this dissertation addresses how to effectively teach this type of high-level, cross-disciplinary thinking, and multi-scale research to future engineers. The conceptual hurtles present in understanding multi-scale analysis were identified through one

  1. Numerical solution of multiscale electromagnetic systems

    NASA Astrophysics Data System (ADS)

    Tobon Llano, Luis Eduardo

    The Discontinuous Galerkin time domain (DGTD) method is promising in modeling of realistic multiscale electromagnetic systems. This method defines the basic concept for implementing the communication between multiple domains with different scales. Constructing a DGTD system consists of several careful choices: (a) governing equations; (b) element shape and corresponding basis functions for the spatial discretization of each subdomain; (c) numerical fluxes onto interfaces to bond all subdomains together; and (d) time stepping scheme based on properties of a discretized system. This work present the advances in each one of these steps. First, a unified framework based on the theory of differential forms and the finite element method is used to analyze the discretization of the Maxwell's equations. Based on this study, field intensities (E and H) are associated to 1-forms and curl-conforming basis functions; flux densities (D and B) are associated to 2-forms and divergence-conforming basis functions; and the constitutive relations are defined by Hodge operators. A different approach is the study of numerical dispersion. Semidiscrete analysis is the traditional method, but for high order elements modal analysis is prefered. From these analyses, we conclude that a correct discretization of fields belonging to different p-form (e.g., E and B ) uses basis functions with same order of interpolation; however, different order of interpolation must be used if two fields belong to the same p-form (e.g., E and H). An alternative method to evaluate numerical dispersion based on evaluation of dispersive Hodge operators is also presented. Both dispersion analyses are equivalent and reveal same fundamental results. Eigenvalues, eigenvector and transient results are studied to verify accuracy and computational costs of different schemes. Two different approaches are used for implementing the DG Method. The first is based on E and H fields, which use curl-conforming basis functions

  2. Final Technical Report "Multiscale Simulation Algorithms for Biochemical Systems"

    SciTech Connect

    Petzold, Linda R.

    2012-10-25

    Biochemical systems are inherently multiscale and stochastic. In microscopic systems formed by living cells, the small numbers of reactant molecules can result in dynamical behavior that is discrete and stochastic rather than continuous and deterministic. An analysis tool that respects these dynamical characteristics is the stochastic simulation algorithm (SSA, Gillespie, 1976), a numerical simulation procedure that is essentially exact for chemical systems that are spatially homogeneous or well stirred. Despite recent improvements, as a procedure that simulates every reaction event, the SSA is necessarily inefficient for most realistic problems. There are two main reasons for this, both arising from the multiscale nature of the underlying problem: (1) stiffness, i.e. the presence of multiple timescales, the fastest of which are stable; and (2) the need to include in the simulation both species that are present in relatively small quantities and should be modeled by a discrete stochastic process, and species that are present in larger quantities and are more efficiently modeled by a deterministic differential equation (or at some scale in between). This project has focused on the development of fast and adaptive algorithms, and the fun- damental theory upon which they must be based, for the multiscale simulation of biochemical systems. Areas addressed by this project include: (1) Theoretical and practical foundations for ac- celerated discrete stochastic simulation (tau-leaping); (2) Dealing with stiffness (fast reactions) in an efficient and well-justified manner in discrete stochastic simulation; (3) Development of adaptive multiscale algorithms for spatially homogeneous discrete stochastic simulation; (4) Development of high-performance SSA algorithms.

  3. A Goddard Multi-Scale Modeling System with Unified Physics

    NASA Technical Reports Server (NTRS)

    Tao, W.K.; Anderson, D.; Atlas, R.; Chern, J.; Houser, P.; Hou, A.; Lang, S.; Lau, W.; Peters-Lidard, C.; Kakar, R.; Kumar, S.; Lapenta, W.; Li, X.; Matsui, T.; Rienecker, M.; Shen, B.W.; Shi, J.J.; Simpson, J.; Zeng, X.

    2008-01-01

    Numerical cloud resolving models (CRMs), which are based the non-hydrostatic equations of motion, have been extensively applied to cloud-scale and mesoscale processes during the past four decades. Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that CRMs agree with observations in simulating various types of clouds and cloud systems from different geographic locations. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that Numerical Weather Prediction (NWP) and regional scale model can be run in grid size similar to cloud resolving model through nesting technique. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloud-scale model (termed a szrper-parameterization or multi-scale modeling -framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage, and the use of a CRM will allow for better and more sophisticated physical parameterization. NASA satellite and field campaign can provide initial conditions as well as validation through utilizing the Earth Satellite simulators. At Goddard, we have developed a multi-scale modeling system with unified physics. The modeling system consists a coupled GCM-CRM (or MMF); a state-of-the-art weather research forecast model (WRF) and a cloud-resolving model (Goddard Cumulus Ensemble model). In these models, the same microphysical schemes (2ICE, several 3ICE), radiation (including explicitly calculated cloud optical properties), and surface models are applied. In addition, a comprehensive unified Earth Satellite

  4. Multivariate and Multiscale Data Assimilation in Terrestrial Systems: A Review

    PubMed Central

    Montzka, Carsten; Pauwels, Valentijn R. N.; Franssen, Harrie-Jan Hendricks; Han, Xujun; Vereecken, Harry

    2012-01-01

    More and more terrestrial observational networks are being established to monitor climatic, hydrological and land-use changes in different regions of the World. In these networks, time series of states and fluxes are recorded in an automated manner, often with a high temporal resolution. These data are important for the understanding of water, energy, and/or matter fluxes, as well as their biological and physical drivers and interactions with and within the terrestrial system. Similarly, the number and accuracy of variables, which can be observed by spaceborne sensors, are increasing. Data assimilation (DA) methods utilize these observations in terrestrial models in order to increase process knowledge as well as to improve forecasts for the system being studied. The widely implemented automation in observing environmental states and fluxes makes an operational computation more and more feasible, and it opens the perspective of short-time forecasts of the state of terrestrial systems. In this paper, we review the state of the art with respect to DA focusing on the joint assimilation of observational data precedents from different spatial scales and different data types. An introduction is given to different DA methods, such as the Ensemble Kalman Filter (EnKF), Particle Filter (PF) and variational methods (3/4D-VAR). In this review, we distinguish between four major DA approaches: (1) univariate single-scale DA (UVSS), which is the approach used in the majority of published DA applications, (2) univariate multiscale DA (UVMS) referring to a methodology which acknowledges that at least some of the assimilated data are measured at a different scale than the computational grid scale, (3) multivariate single-scale DA (MVSS) dealing with the assimilation of at least two different data types, and (4) combined multivariate multiscale DA (MVMS). Finally, we conclude with a discussion on the advantages and disadvantages of the assimilation of multiple data types in a

  5. Multivariate and multiscale data assimilation in terrestrial systems: a review.

    PubMed

    Montzka, Carsten; Pauwels, Valentijn R N; Franssen, Harrie-Jan Hendricks; Han, Xujun; Vereecken, Harry

    2012-11-26

    More and more terrestrial observational networks are being established to monitor climatic, hydrological and land-use changes in different regions of the World. In these networks, time series of states and fluxes are recorded in an automated manner, often with a high temporal resolution. These data are important for the understanding of water, energy, and/or matter fluxes, as well as their biological and physical drivers and interactions with and within the terrestrial system. Similarly, the number and accuracy of variables, which can be observed by spaceborne sensors, are increasing. Data assimilation (DA) methods utilize these observations in terrestrial models in order to increase process knowledge as well as to improve forecasts for the system being studied. The widely implemented automation in observing environmental states and fluxes makes an operational computation more and more feasible, and it opens the perspective of short-time forecasts of the state of terrestrial systems. In this paper, we review the state of the art with respect to DA focusing on the joint assimilation of observational data precedents from different spatial scales and different data types. An introduction is given to different DA methods, such as the Ensemble Kalman Filter (EnKF), Particle Filter (PF) and variational methods (3/4D-VAR). In this review, we distinguish between four major DA approaches: (1) univariate single-scale DA (UVSS), which is the approach used in the majority of published DA applications, (2) univariate multiscale DA (UVMS) referring to a methodology which acknowledges that at least some of the assimilated data are measured at a different scale than the computational grid scale, (3) multivariate single-scale DA (MVSS) dealing with the assimilation of at least two different data types, and (4) combined multivariate multiscale DA (MVMS). Finally, we conclude with a discussion on the advantages and disadvantages of the assimilation of multiple data types in a

  6. Dynamics of a neural system with a multiscale architecture

    PubMed Central

    Breakspear, Michael; Stam, Cornelis J

    2005-01-01

    The architecture of the brain is characterized by a modular organization repeated across a hierarchy of spatial scales—neurons, minicolumns, cortical columns, functional brain regions, and so on. It is important to consider that the processes governing neural dynamics at any given scale are not only determined by the behaviour of other neural structures at that scale, but also by the emergent behaviour of smaller scales, and the constraining influence of activity at larger scales. In this paper, we introduce a theoretical framework for neural systems in which the dynamics are nested within a multiscale architecture. In essence, the dynamics at each scale are determined by a coupled ensemble of nonlinear oscillators, which embody the principle scale-specific neurobiological processes. The dynamics at larger scales are ‘slaved’ to the emergent behaviour of smaller scales through a coupling function that depends on a multiscale wavelet decomposition. The approach is first explicated mathematically. Numerical examples are then given to illustrate phenomena such as between-scale bifurcations, and how synchronization in small-scale structures influences the dynamics in larger structures in an intuitive manner that cannot be captured by existing modelling approaches. A framework for relating the dynamical behaviour of the system to measured observables is presented and further extensions to capture wave phenomena and mode coupling are suggested. PMID:16087448

  7. Multilingual interfaces for parallel coupling in multiphysics and multiscale systems.

    SciTech Connect

    Ong, E. T.; Larson, J. W.; Norris, B.; Jacob, R. L.; Tobis, M.; Steder, M.; Mathematics and Computer Science; Univ. of Wisconsin; Australian National Univ.; Univ. of Chicago

    2007-01-01

    Multiphysics and multiscale simulation systems are emerging as a new grand challenge in computational science, largely because of increased computing power provided by the distributed-memory parallel programming model on commodity clusters. These systems often present a parallel coupling problem in their intercomponent data exchanges. Another potential problem in these coupled systems is language interoperability between their various constituent codes. In anticipation of combined parallel coupling/language interoperability challenges, we have created a set of interlanguage bindings for a successful parallel coupling library, the Model Coupling Toolkit. We describe the method used for automatically generating the bindings using the Babel language interoperability tool, and illustrate with short examples how MCT can be used from the C++ and Python languages. We report preliminary performance reports for the MCT interpolation benchmark. We conclude with a discussion of the significance of this work to the rapid prototyping of large parallel coupled systems.

  8. Ultrafine cementitious grout

    SciTech Connect

    Ahrens, E.H.

    1999-10-19

    An ultrafine cementitious grout in three particle grades containing Portland cement, pumice as a pozzolanic material and superplasticizer in the amounts of about 30 wt. % to about 70 wt. % Portland cement; from about 30 wt. % to about 70 wt. % pumice containing at least 70% amorphous silicon dioxide; and from 1.2 wt. % to about 5.0 wt. % superplasticizer. The superplasticizer is dispersed in the mixing water prior to the addition of dry grout and the W/CM ratio is about 0.4 to 1/1. The grout has very high strength and very low permeability with good workability. The ultrafine particle sizes allow for sealing of microfractures below 10 {mu}m in width.

  9. Ultrafine cementitious grout

    DOEpatents

    Ahrens, Ernst H.

    1999-01-01

    An ultrafine cementitious grout in three particle grades containing Portland cement, pumice as a pozzolanic material and superplasticizer in the amounts of about 30 wt. % to about 70 wt. % Portland cement; from about 30 wt. % to about 70 wt. % pumice containing at least 70% amorphous silicon dioxide; and from 1.2 wt. % to about 5.0 wt. % superplasticizer. The superplasticizer is dispersed in the mixing water prior to the addition of dry grout and the W/CM ratio is about 0.4 to 1/1. The grout has very high strength and very low permeability with good workability. The ultrafine particle sizes allow for sealing of microfractures below 10 .mu.m in width.

  10. Ultrafine cementitious grout

    DOEpatents

    Ahrens, Ernst H.

    1998-01-01

    An ultrafine cementitious grout having a particle size 90% of which are less than 6 .mu.m in diameter and an average size of about 2.5 .mu.m or less, and preferably 90% of which are less than 5 .mu.m in diameter and an average size of about 2 .mu.m or less containing Portland cement, pumice as a pozzolanic material and superplasticizer in the amounts of about 40 wt. % to about 50 wt. % Portland cement; from about 50 wt. % to about 60 wt. % pumice containing at least 60% amorphous silicon dioxide; and from 0.1 wt. % to about 1.5 wt. % superplasticizer. The grout is mixed with water in the W/CM ratio of about 0.4-0.6/1. The grout has very high strength and very low permeability with good workability. The ultrafine particle sizes allow for sealing of microfractures below 10 .mu.m in width.

  11. A Goddard Multi-Scale Modeling System with Unified Physics

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2008-01-01

    A multi-scale modeling system with unified physics has been developed at NASA Goddard Space Flight Center (GSFC). The system consists of an MMF, the coupled NASA Goddard finite-volume GCM (fvGCM) and Goddard Cumulus Ensemble model (GCE, a CRM); the state-of-the-art Weather Research and Forecasting model (WRF) and the stand alone GCE. These models can share the same microphysical schemes, radiation (including explicitly calculated cloud optical properties), and surface models that have been developed, improved and tested for different environments. The following is presented in this report: (1) a brief review of the GCE model and its applications on the impact of aerosols on deep precipitation processes, (2) the Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) a discussion on the Goddard WRF version (its developments and applications).

  12. Multi-Scale Validation of a Nanodiamond Drug Delivery System and Multi-Scale Engineering Education

    ERIC Educational Resources Information Center

    Schwalbe, Michelle Kristin

    2010-01-01

    This dissertation has two primary concerns: (i) evaluating the uncertainty and prediction capabilities of a nanodiamond drug delivery model using Bayesian calibration and bias correction, and (ii) determining conceptual difficulties of multi-scale analysis from an engineering education perspective. A Bayesian uncertainty quantification scheme…

  13. Wavelet correlations to reveal multiscale coupling in geophysical systems

    NASA Astrophysics Data System (ADS)

    Casagrande, Erik; Mueller, Brigitte; Miralles, Diego G.; Entekhabi, Dara; Molini, Annalisa

    2015-08-01

    The interactions between climate and the environment are highly complex. Due to this complexity, process-based models are often preferred to estimate the net magnitude and directionality of interactions in the Earth system. However, these models are based on simplifications of our understanding of nature and thus are unavoidably imperfect. Conversely, observation-based data of climatic and environmental variables are becoming increasingly accessible over global scales due to the progress of spaceborne sensing technologies and data-assimilation techniques. Albeit uncertain, these data enable the possibility to start unraveling complex multivariable, multiscale relationships if the appropriate statistical methods are applied. Here we investigate the potential of the wavelet cross-correlation method as a tool for identifying time/frequency-dependent interactions, feedback, and regime shifts in geophysical systems. The ability of wavelet cross-correlation to resolve the fast and slow components of coupled systems is tested on synthetic data of known directionality and then applied to observations to study one of the most critical interactions between land and atmosphere: the coupling between soil moisture and near-ground air temperature. Results show that our method is able to capture the dynamics of the soil moisture-temperature coupling over a wide range of temporal scales (from days to several months) and climatic regimes (from wet to dry) and consistently identify the magnitude and directionality of the coupling. Consequently, wavelet cross-correlations are presented as a promising tool for the study of multiscale interactions, with the potential of being extended to the analysis of causal relationships in the Earth system.

  14. Using the PORS Problems to Examine Evolutionary Optimization of Multiscale Systems

    SciTech Connect

    Reinhart, Zachary; Molian, Vaelan; Bryden, Kenneth

    2013-01-01

    Nearly all systems of practical interest are composed of parts assembled across multiple scales. For example, an agrodynamic system is composed of flora and fauna on one scale; soil types, slope, and water runoff on another scale; and management practice and yield on another scale. Or consider an advanced coal-fired power plant: combustion and pollutant formation occurs on one scale, the plant components on another scale, and the overall performance of the power system is measured on another. In spite of this, there are few practical tools for the optimization of multiscale systems. This paper examines multiscale optimization of systems composed of discrete elements using the plus-one-recall-store (PORS) problem as a test case or study problem for multiscale systems. From this study, it is found that by recognizing the constraints and patterns present in discrete multiscale systems, the solution time can be significantly reduced and much more complex problems can be optimized.

  15. Magnetospheric Multiscale (MMS) Mission Attitude Ground System Design

    NASA Technical Reports Server (NTRS)

    Sedlak, Joseph E.; Superfin, Emil; Raymond, Juan C.

    2011-01-01

    This paper presents an overview of the attitude ground system (AGS) currently under development for the Magnetospheric Multiscale (MMS) mission. The primary responsibilities for the MMS AGS are definitive attitude determination, validation of the onboard attitude filter, and computation of certain parameters needed to improve maneuver performance. For these purposes, the ground support utilities include attitude and rate estimation for validation of the onboard estimates, sensor calibration, inertia tensor calibration, accelerometer bias estimation, center of mass estimation, and production of a definitive attitude history for use by the science teams. Much of the AGS functionality already exists in utilities used at NASA's Goddard Space Flight Center with support heritage from many other missions, but new utilities are being created specifically for the MMS mission, such as for the inertia tensor, accelerometer bias, and center of mass estimation. Algorithms and test results for all the major AGS subsystems are presented here.

  16. Systems biology of asthma and allergic diseases: a multiscale approach.

    PubMed

    Bunyavanich, Supinda; Schadt, Eric E

    2015-01-01

    Systems biology is an approach to understanding living systems that focuses on modeling diverse types of high-dimensional interactions to develop a more comprehensive understanding of complex phenotypes manifested by the system. High-throughput molecular, cellular, and physiologic profiling of populations is coupled with bioinformatic and computational techniques to identify new functional roles for genes, regulatory elements, and metabolites in the context of the molecular networks that define biological processes associated with system physiology. Given the complexity and heterogeneity of asthma and allergic diseases, a systems biology approach is attractive, as it has the potential to model the myriad connections and interdependencies between genetic predisposition, environmental perturbations, regulatory intermediaries, and molecular sequelae that ultimately lead to diverse disease phenotypes and treatment responses across individuals. The increasing availability of high-throughput technologies has enabled system-wide profiling of the genome, transcriptome, epigenome, microbiome, and metabolome, providing fodder for systems biology approaches to examine asthma and allergy at a more holistic level. In this article we review the technologies and approaches for system-wide profiling, as well as their more recent applications to asthma and allergy. We discuss approaches for integrating multiscale data through network analyses and provide perspective on how individually captured health profiles will contribute to more accurate systems biology views of asthma and allergy.

  17. Predictive Multiscale Modeling of Nanocellulose Based Materials and Systems

    NASA Astrophysics Data System (ADS)

    Kovalenko, Andriy

    2014-08-01

    enables rational design of CNC-based bionanocomposite materials and systems. Furthermore, the 3D-RISM-KH based multiscale modeling addresses the effect of hemicellulose and lignin composition on nanoscale forces that control cell wall strength towards overcoming plant biomass recalcitrance. It reveals molecular forces maintaining the cell wall structure and provides directions for genetic modulation of plants and pretreatment design to render biomass more amenable to processing. We envision integrated biomass valorization based on extracting and decomposing the non-cellulosic components to low molecular weight chemicals and utilizing the cellulose microfibrils to make CNC. This is an important alternative to approaches of full conversion of lignocellulose to biofuels that face challenges arising from the deleterious impact of cellulose crystallinity on enzymatic processing.

  18. Ultrafine cementitious grout

    DOEpatents

    Ahrens, E.H.

    1998-07-07

    An ultrafine cementitious grout is described having a particle size 90% of which are less than 6 {micro}m in diameter and an average size of about 2.5 {micro}m or less, and preferably 90% of which are less than 5 {micro}m in diameter and an average size of about 2 {micro}m or less containing Portland cement, pumice as a pozzolanic material and superplasticizer in the amounts of about 40 wt. % to about 50 wt. % Portland cement; from about 50 wt. % to about 60 wt. % pumice containing at least 60% amorphous silicon dioxide; and from 0.1 wt. % to about 1.5 wt. % superplasticizer. The grout is mixed with water in the W/CM ratio of about 0.4--0.6/1. The grout has very high strength and very low permeability with good workability. The ultrafine particle sizes allow for sealing of microfractures below 10 {micro}m in width. 4 figs.

  19. Magnetospheric Multiscale Instrument Suite Operations and Data System

    NASA Astrophysics Data System (ADS)

    Baker, D. N.; Riesberg, L.; Pankratz, C. K.; Panneton, R. S.; Giles, B. L.; Wilder, F. D.; Ergun, R. E.

    2016-03-01

    The four Magnetospheric Multiscale (MMS) spacecraft will collect a combined volume of ˜100 gigabits per day of particle and field data. On average, only 4 gigabits of that volume can be transmitted to the ground. To maximize the scientific value of each transmitted data segment, MMS has developed the Science Operations Center (SOC) to manage science operations, instrument operations, and selection, downlink, distribution, and archiving of MMS science data sets. The SOC is managed by the Laboratory for Atmospheric and Space Physics (LASP) in Boulder, Colorado and serves as the primary point of contact for community participation in the mission. MMS instrument teams conduct their operations through the SOC, and utilize the SOC's Science Data Center (SDC) for data management and distribution. The SOC provides a single mission data archive for the housekeeping and science data, calibration data, ephemerides, attitude and other ancillary data needed to support the scientific use and interpretation. All levels of data products will reside at and be publicly disseminated from the SDC. Documentation and metadata describing data products, algorithms, instrument calibrations, validation, and data quality will be provided. Arguably, the most important innovation developed by the SOC is the MMS burst data management and selection system. With nested automation and "Scientist-in-the-Loop" (SITL) processes, these systems are designed to maximize the value of the burst data by prioritizing the data segments selected for transmission to the ground. This paper describes the MMS science operations approach, processes and data systems, including the burst system and the SITL concept.

  20. Design and application of a generic clinical decision support system for multiscale data.

    PubMed

    Mattila, Jussi; Koikkalainen, Juha; Virkki, Arho; van Gils, Mark; Lötjönen, Jyrki

    2012-01-01

    Medical research and clinical practice are currently being redefined by the constantly increasing amounts of multiscale patient data. New methods are needed to translate them into knowledge that is applicable in healthcare. Multiscale modeling has emerged as a way to describe systems that are the source of experimental data. Usually, a multiscale model is built by combining distinct models of several scales, integrating, e.g., genetic, molecular, structural, and neuropsychological models into a composite representation. We present a novel generic clinical decision support system, which models a patient's disease state statistically from heterogeneous multiscale data. Its goal is to aid in diagnostic work by analyzing all available patient data and highlighting the relevant information to the clinician. The system is evaluated by applying it to several medical datasets and demonstrated by implementing a novel clinical decision support tool for early prediction of Alzheimer's disease.

  1. Testing multi-scale processing in the auditory system

    PubMed Central

    Teng, Xiangbin; Tian, Xing; Poeppel, David

    2016-01-01

    Natural sounds contain information on multiple timescales, so the auditory system must analyze and integrate acoustic information on those different scales to extract behaviorally relevant information. However, this multi-scale process in the auditory system is not widely investigated in the literature, and existing models of temporal integration are mainly built upon detection or recognition tasks on a single timescale. Here we use a paradigm requiring processing on relatively ‘local’ and ‘global’ scales and provide evidence suggesting that the auditory system extracts fine-detail acoustic information using short temporal windows and uses long temporal windows to abstract global acoustic patterns. Behavioral task performance that requires processing fine-detail information does not improve with longer stimulus length, contrary to predictions of previous temporal integration models such as the multiple-looks and the spectro-temporal excitation pattern model. Moreover, the perceptual construction of putatively ‘unitary’ auditory events requires more than hundreds of milliseconds. These findings support the hypothesis of a dual-scale processing likely implemented in the auditory cortex. PMID:27713546

  2. A Goddard Multi-Scale Modeling System with Unified Physics

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2010-01-01

    A multi-scale modeling system with unified physics has been developed at NASA Goddard Space Flight Center (GSFC). The system consists of an MMF, the coupled NASA Goddard finite-volume GCM (fvGCM) and Goddard Cumulus Ensemble model (GCE, a CRM); the state-of-the-art Weather Research and Forecasting model (WRF) and the stand alone GCE. These models can share the same microphysical schemes, radiation (including explicitly calculated cloud optical properties), and surface models that have been developed, improved and tested for different environments. In this talk, I will present: (1) A brief review on GCE model and its applications on the impact of the aerosol on deep precipitation processes, (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) A discussion on the Goddard WRF version (its developments and applications). We are also performing the inline tracer calculation to comprehend the ph ysical processes (i.e., boundary layer and each quadrant in the boundary layer) related to the development and structure of hurricanes and mesoscale convective systems.

  3. A Goddard Multi-Scale Modeling System with Unified Physics

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2010-01-01

    A multi-scale modeling system with unified physics has been developed at NASA Goddard Space Flight Center (GSFC). The system consists of an MMF, the coupled NASA Goddard finite-volume GCM (fvGCM) and Goddard Cumulus Ensemble model (GCE, a CRM); the state-of-the-art Weather Research and Forecasting model (WRF) and the stand alone GCE. These models can share the same microphysical schemes, radiation (including explicitly calculated cloud optical properties), and surface models that have been developed, improved and tested for different environments. In this talk, I will present: (1) A brief review on GCE model and its applications on the impact of the aerosol on deep precipitation processes, (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) A discussion on the Goddard WRF version (its developments and applications). We are also performing the inline tracer calculation to comprehend the physical processes (i.e., boundary layer and each quadrant in the boundary layer) related to the development and structure of hurricanes and mesoscale convective systems. In addition, high - resolution (spatial. 2km, and temporal, I minute) visualization showing the model results will be presented.

  4. The Cementitious Barriers Partnership (CBP) Software Toolbox Capabilities In Assessing The Degradation Of Cementitious Barriers

    SciTech Connect

    Flach, G. P.; Burns, H. H.; Langton, C.; Smith, F. G. III; Brown, K. G.; Kosson, D. S.; Garrabrants, A. C.; Sarkar, S.; van der Sloot, H.; Meeussen, J. C.L.; Samson, E.; Mallick, P.; Suttora, L.; Esh, D. W.; Fuhrmann, M. J.; Philip, J.

    2013-01-11

    The Cementitious Barriers Partnership (CBP) Project is a multi-disciplinary, multi-institutional collaboration supported by the U.S. Department of Energy (US DOE) Office of Tank Waste and Nuclear Materials Management. The CBP program has developed a set of integrated tools (based on state-of-the-art models and leaching test methods) that help improve understanding and predictions of the long-term structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. Tools selected for and developed under this program have been used to evaluate and predict the behavior of cementitious barriers used in near-surface engineered waste disposal systems for periods of performance up to 100 years and longer for operating facilities and longer than 1000 years for waste disposal. The CBP Software Toolbox has produced tangible benefits to the DOE Performance Assessment (PA) community. A review of prior DOE PAs has provided a list of potential opportunities for improving cementitious barrier performance predictions through the use of the CBP software tools. These opportunities include: 1) impact of atmospheric exposure to concrete and grout before closure, such as accelerated slag and Tc-99 oxidation, 2) prediction of changes in Kd/mobility as a function of time that result from changing pH and redox conditions, 3) concrete degradation from rebar corrosion due to carbonation, 4) early age cracking from drying and/or thermal shrinkage and 5) degradation due to sulfate attack. The CBP has already had opportunity to provide near-term, tangible support to ongoing DOE-EM PAs such as the Savannah River Saltstone Disposal Facility (SDF) by providing a sulfate attack analysis that predicts the extent and damage that sulfate ingress will have on the concrete vaults over extended time (i.e., > 1000 years). This analysis is one of the many technical opportunities in cementitious barrier performance that can be addressed by the DOE-EM sponsored CBP software

  5. Software Integration in Multi-scale Simulations: the PUPIL System

    NASA Astrophysics Data System (ADS)

    Torras, J.; Deumens, E.; Trickey, S. B.

    2006-10-01

    The state of the art for computational tools in both computational chemistry and computational materials physics includes many algorithms and functionalities which are implemented again and again. Several projects aim to reduce, eliminate, or avoid this problem. Most such efforts seem to be focused within a particular specialty, either quantum chemistry or materials physics. Multi-scale simulations, by their very nature however, cannot respect that specialization. In simulation of fracture, for example, the energy gradients that drive the molecular dynamics (MD) come from a quantum mechanical treatment that most often derives from quantum chemistry. That “QM” region is linked to a surrounding “CM” region in which potentials yield the forces. The approach therefore requires the integration or at least inter-operation of quantum chemistry and materials physics algorithms. The same problem occurs in “QM/MM” simulations in computational biology. The challenge grows if pattern recognition or other analysis codes of some kind must be used as well. The most common mode of inter-operation is user intervention: codes are modified as needed and data files are managed “by hand” by the user (interactively and via shell scripts). User intervention is however inefficient by nature, difficult to transfer to the community, and prone to error. Some progress (e.g Sethna’s work at Cornell [C.R. Myers et al., Mat. Res. Soc. Symp. Proc., 538(1999) 509, C.-S. Chen et al., Poster presented at the Material Research Society Meeting (2000)]) has been made on using Python scripts to achieve a more efficient level of interoperation. In this communication we present an alternative approach to merging current working packages without the necessity of major recoding and with only a relatively light wrapper interface. The scheme supports communication among the different components required for a given multi-scale calculation and access to the functionalities of those components

  6. Linear theory for filtering nonlinear multiscale systems with model error

    PubMed Central

    Berry, Tyrus; Harlim, John

    2014-01-01

    In this paper, we study filtering of multiscale dynamical systems with model error arising from limitations in resolving the smaller scale processes. In particular, the analysis assumes the availability of continuous-time noisy observations of all components of the slow variables. Mathematically, this paper presents new results on higher order asymptotic expansion of the first two moments of a conditional measure. In particular, we are interested in the application of filtering multiscale problems in which the conditional distribution is defined over the slow variables, given noisy observation of the slow variables alone. From the mathematical analysis, we learn that for a continuous time linear model with Gaussian noise, there exists a unique choice of parameters in a linear reduced model for the slow variables which gives the optimal filtering when only the slow variables are observed. Moreover, these parameters simultaneously give the optimal equilibrium statistical estimates of the underlying system, and as a consequence they can be estimated offline from the equilibrium statistics of the true signal. By examining a nonlinear test model, we show that the linear theory extends in this non-Gaussian, nonlinear configuration as long as we know the optimal stochastic parametrization and the correct observation model. However, when the stochastic parametrization model is inappropriate, parameters chosen for good filter performance may give poor equilibrium statistical estimates and vice versa; this finding is based on analytical and numerical results on our nonlinear test model and the two-layer Lorenz-96 model. Finally, even when the correct stochastic ansatz is given, it is imperative to estimate the parameters simultaneously and to account for the nonlinear feedback of the stochastic parameters into the reduced filter estimates. In numerical experiments on the two-layer Lorenz-96 model, we find that the parameters estimated online, as part of a filtering procedure

  7. Intrinsic Multi-Scale Dynamic Behaviors of Complex Financial Systems.

    PubMed

    Ouyang, Fang-Yan; Zheng, Bo; Jiang, Xiong-Fei

    2015-01-01

    The empirical mode decomposition is applied to analyze the intrinsic multi-scale dynamic behaviors of complex financial systems. In this approach, the time series of the price returns of each stock is decomposed into a small number of intrinsic mode functions, which represent the price motion from high frequency to low frequency. These intrinsic mode functions are then grouped into three modes, i.e., the fast mode, medium mode and slow mode. The probability distribution of returns and auto-correlation of volatilities for the fast and medium modes exhibit similar behaviors as those of the full time series, i.e., these characteristics are rather robust in multi time scale. However, the cross-correlation between individual stocks and the return-volatility correlation are time scale dependent. The structure of business sectors is mainly governed by the fast mode when returns are sampled at a couple of days, while by the medium mode when returns are sampled at dozens of days. More importantly, the leverage and anti-leverage effects are dominated by the medium mode.

  8. Intrinsic Multi-Scale Dynamic Behaviors of Complex Financial Systems

    PubMed Central

    Ouyang, Fang-Yan; Zheng, Bo; Jiang, Xiong-Fei

    2015-01-01

    The empirical mode decomposition is applied to analyze the intrinsic multi-scale dynamic behaviors of complex financial systems. In this approach, the time series of the price returns of each stock is decomposed into a small number of intrinsic mode functions, which represent the price motion from high frequency to low frequency. These intrinsic mode functions are then grouped into three modes, i.e., the fast mode, medium mode and slow mode. The probability distribution of returns and auto-correlation of volatilities for the fast and medium modes exhibit similar behaviors as those of the full time series, i.e., these characteristics are rather robust in multi time scale. However, the cross-correlation between individual stocks and the return-volatility correlation are time scale dependent. The structure of business sectors is mainly governed by the fast mode when returns are sampled at a couple of days, while by the medium mode when returns are sampled at dozens of days. More importantly, the leverage and anti-leverage effects are dominated by the medium mode. PMID:26427063

  9. Tuneable resolution as a systems biology approach for multi-scale, multi-compartment computational models.

    PubMed

    Kirschner, Denise E; Hunt, C Anthony; Marino, Simeone; Fallahi-Sichani, Mohammad; Linderman, Jennifer J

    2014-01-01

    The use of multi-scale mathematical and computational models to study complex biological processes is becoming increasingly productive. Multi-scale models span a range of spatial and/or temporal scales and can encompass multi-compartment (e.g., multi-organ) models. Modeling advances are enabling virtual experiments to explore and answer questions that are problematic to address in the wet-lab. Wet-lab experimental technologies now allow scientists to observe, measure, record, and analyze experiments focusing on different system aspects at a variety of biological scales. We need the technical ability to mirror that same flexibility in virtual experiments using multi-scale models. Here we present a new approach, tuneable resolution, which can begin providing that flexibility. Tuneable resolution involves fine- or coarse-graining existing multi-scale models at the user's discretion, allowing adjustment of the level of resolution specific to a question, an experiment, or a scale of interest. Tuneable resolution expands options for revising and validating mechanistic multi-scale models, can extend the longevity of multi-scale models, and may increase computational efficiency. The tuneable resolution approach can be applied to many model types, including differential equation, agent-based, and hybrid models. We demonstrate our tuneable resolution ideas with examples relevant to infectious disease modeling, illustrating key principles at work.

  10. CEMENTITIOUS BARRIERS PARTNERSHIP ACCOMPLISHMENTS AND RELEVANCE TO THE DOE COMPLEX

    SciTech Connect

    Burns, H.; Langton, C.; Flach, G.; Kosson, D.

    2010-11-15

    The Cementitious Barriers Partnership (CBP) was initiated to reduce risk and uncertainties in the performance assessments that directly impact U.S. Department of Energy (DOE) environmental cleanup and closure programs. The CBP is supported by the DOE Office of Environmental Management (DOE-EM) and has been specifically addressing the following critical EM program needs: (i) the long-term performance of cementitious barriers and materials in nuclear waste disposal facilities and (ii) increased understanding of contaminant transport behavior within cementitious barrier systems to support the development and deployment of adequate closure technologies. To accomplish this, the CBP has two initiatives: (1) an experimental initiative to increase understanding of changes in cementitious materials over long times (> 1000 years) over changing conditions and (2) a modeling initiative to enhance and integrate a set of computational tools validated by laboratory and field experimental data to improve understanding and prediction of the long-term performance of cementitious barriers and waste forms used in nuclear applications. In FY10, the CBP developed the initial phase of an integrated modeling tool that would serve as a screening tool which could help in making decisions concerning disposal and tank closure. The CBP experimental programs are underway to validate this tool and provide increased understanding of how CM changes over time and under changing conditions. These initial CBP products that will eventually be enhanced are anticipated to reduce the uncertainties of current methodologies for assessing cementitious barrier performance and increase the consistency and transparency of the DOE assessment process. These tools have application to low activity waste forms, high level waste tank closure, D&D and entombment of major nuclear facilities, landfill waste acceptance criteria, and in-situ grouting and immobilization of vadose zone contamination. This paper summarizes

  11. Multiscale Eulerian Model Within NCEP's National Environmental Modeling System

    NASA Astrophysics Data System (ADS)

    Janjic, Z.; Black, T.; Vasic, R.; Rogers, E.; Dimego, G.

    2010-12-01

    The unified Non-hydrostatic Multi-scale Model on the B grid (NMMB) is being developed at NCEP as a part of the National Environmental Modeling System (NEMS). The finite-volume horizontal differencing employed in the model preserves important properties of differential operators and conserves a variety of basic and derived dynamical and quadratic quantities. Among these, conservation of energy and enstrophy improves the accuracy of nonlinear dynamics. The nonhydrostatic dynamics were formulated in such a way as to avoid overspecification. In the global limit, “across the pole” polar boundary conditions are used, and the polar filter selectively slows down the wave components that would otherwise propagate faster in the zonal direction than the fastest wave propagating in the meridional direction. The physical package of the model has been developed from the standard NCEP’s WRF NMM physics. A global forecasting system based on the NMMB was run for more than a year in order to test and tune the model, and in particular, to examine its potential for medium range weather forecasting. The system was initialized and verified using the analyses of NCEP’s Global Forecasting System (GFS). The skill of the large scale medium range forecasts produced by the system has been comparable to that of other major medium range forecasting systems. The computational efficiency of the model on parallel computers has been competitive with that of other major global systems. Interestingly, even though the NMMB and GFS were starting from the same analyses, the skill of the two individual medium range forecasts was often disparate. When one model produced a bad forecast, the forecast from the other model could be quite good. Such behavior appears potentially advantageous for application of the two models for ensemble forecasting. On the mesoscales, the NMMB is planned to replace the WRF NMM in operations as the North American Model (NAM), and in a number of nested high resolution

  12. Self-degradable Cementitious Sealing Materials

    SciTech Connect

    Sugama, T.; Butcher, T., Lance Brothers, Bour, D.

    2010-10-01

    A self-degradable alkali-activated cementitious material consisting of a sodium silicate activator, slag, Class C fly ash, and sodium carboxymethyl cellulose (CMC) additive was formulated as one dry mix component, and we evaluated its potential in laboratory for use as a temporary sealing material for Enhanced Geothermal System (EGS) wells. The self-degradation of alkali-activated cementitious material (AACM) occurred, when AACM heated at temperatures of {ge}200 C came in contact with water. We interpreted the mechanism of this water-initiated self-degradation as resulting from the in-situ exothermic reactions between the reactants yielded from the dissolution of the non-reacted or partially reacted sodium silicate activator and the thermal degradation of the CMC. The magnitude of self-degradation depended on the CMC content; its effective content in promoting degradation was {ge}0.7%. In contrast, no self-degradation was observed from CMC-modified Class G well cement. For 200 C-autoclaved AACMs without CMC, followed by heating at temperatures up to 300 C, they had a compressive strength ranging from 5982 to 4945 psi, which is {approx}3.5-fold higher than that of the commercial Class G well cement; the initial- and final-setting times of this AACM slurry at 85 C were {approx}60 and {approx}90 min. Two well-formed crystalline hydration phases, 1.1 nm tobermorite and calcium silicate hydrate (I), were responsible for developing this excellent high compressive strength. Although CMC is an attractive, as a degradation-promoting additive, its addition to both the AACM and the Class G well cement altered some properties of original cementitious materials; among those were an extending their setting times, an increasing their porosity, and lowering their compressive strength. Nevertheless, a 0.7% CMC-modified AACM as self-degradable cementitious material displayed the following properties before its breakdown by water; {approx}120 min initial- and {approx}180 min final

  13. Modeling and simulation of high dimensional stochastic multiscale PDE systems at the exascale

    SciTech Connect

    Zabaras, Nicolas J.

    2016-11-08

    Predictive Modeling of multiscale and Multiphysics systems requires accurate data driven characterization of the input uncertainties, and understanding of how they propagate across scales and alter the final solution. This project develops a rigorous mathematical framework and scalable uncertainty quantification algorithms to efficiently construct realistic low dimensional input models, and surrogate low complexity systems for the analysis, design, and control of physical systems represented by multiscale stochastic PDEs. The work can be applied to many areas including physical and biological processes, from climate modeling to systems biology.

  14. A multi-scale approach for macromolecular systems

    NASA Astrophysics Data System (ADS)

    Matysiak, Silvina

    Understanding biomolecular dynamics at different time and length scales is key to solving major problems in molecular biology and physical-chemistry. Because of the multiple scales that intrinsically coexist in biological macromolecules, the field has evolved through different paths, each focusing on different fixed resolutions. This thesis focuses on developing realistic models to describe complex biomolecular land-scapes at the mesoscale level, and a procedure to bridge different levels of molecular description for liquid water. Toward this goal, we have proposed a realistic coarse-grained protein model and a technique to incorporate experimental data into the model to examine the long time-scale phenomenon of protein folding/misfolding. We have shown that simulations with this simplified protein representation can be used as a predictive tool for misfolding and aggregation of proteins. Moreover, we have developed a coarse-grained model and an analytical theory to study another long time-scale phenomenon in biology: the translocation of DNA and RNA through nanopores. We have shown that our approach to the translocation process reproduces quantitatively, for the first time, all the experimentally observed trends and scaling behaviour, and provides insight into the different regimes present in the system. Modeling explicit water is crucial for realistic biomolecular simulations, but is typically not computationally feasible. To overcome the computational impasse, we have proposed a coarse-grained water model that can reproduce remarkably well the behaviour of liquid water at physiological conditions, and a spatially adaptive procedure to change the molecular resolution of water on-the-fly from a coarse-grained to an all-atom representation. This adaptive multi-scale approach bridges the gap between the time and length scales accessible to simulations without losing atomistic detail on physically relevant regions.

  15. Multiscale asymmetric orthogonal wavelet kernel for linear programming support vector learning and nonlinear dynamic systems identification.

    PubMed

    Lu, Zhao; Sun, Jing; Butts, Kenneth

    2014-05-01

    Support vector regression for approximating nonlinear dynamic systems is more delicate than the approximation of indicator functions in support vector classification, particularly for systems that involve multitudes of time scales in their sampled data. The kernel used for support vector learning determines the class of functions from which a support vector machine can draw its solution, and the choice of kernel significantly influences the performance of a support vector machine. In this paper, to bridge the gap between wavelet multiresolution analysis and kernel learning, the closed-form orthogonal wavelet is exploited to construct new multiscale asymmetric orthogonal wavelet kernels for linear programming support vector learning. The closed-form multiscale orthogonal wavelet kernel provides a systematic framework to implement multiscale kernel learning via dyadic dilations and also enables us to represent complex nonlinear dynamics effectively. To demonstrate the superiority of the proposed multiscale wavelet kernel in identifying complex nonlinear dynamic systems, two case studies are presented that aim at building parallel models on benchmark datasets. The development of parallel models that address the long-term/mid-term prediction issue is more intricate and challenging than the identification of series-parallel models where only one-step ahead prediction is required. Simulation results illustrate the effectiveness of the proposed multiscale kernel learning.

  16. Multiscale modeling in nanostructures: Physical and biological systems

    NASA Astrophysics Data System (ADS)

    Dearden, Albert Karcz

    With the advent of more powerful computer systems, theoretical modeling of nanoscale systems has quickly become a vital part of scientific research in a multitude of disciplines. From the understanding of semiconductor devices to describing the mechanistic details of protein interactions, theoretical studies on systems of various scales have provided great insight into how nature behaves in each scenario. While at a macroscopic level the differences between biological and non-biological systems are apparent, the underlying principles that dictate their behavior are quite similar. Indeed, modeling these two distinct classes of systems have similar challenges. In both cases, the system sizes typically correspond to nanometer length scales and due to the lack of periodicity in the system, one needs to study a relatively larger number of atoms in simulations in order to represent their behavior. Nonetheless, systems that are much smaller than what exists in experiment may be used to describe specific properties of interest, such as how system stability scales with varying size or describing a reaction process of a large biological structure through the modeling of only the reaction site and not the entire protein. Thus, it is important to be able to correctly and efficiently model various systems at multiple scales in order to provide proper insight and understanding so models and tools developed in one area could be applied to another discipline. Indeed, lessons learned during the process are quite valuable for the general scheme of multiscale modeling in materials. To facilitate this, we have investigated two separate cases involving the efficient use of multiscale modeling through ab initio density functional theory calculations. For the first half of this work, we investigate the effect of size on the net magnetization of zero dimensional graphene based structures with differing edge states. Currently, we have shown that for zigzag edged triangular graphene

  17. Analysis of Graphite-Reinforced Cementitious Composites

    NASA Technical Reports Server (NTRS)

    Vaughan, R. E.

    2002-01-01

    Strategically embedding graphite meshes in a compliant cementitious matrix produces a composite material with relatively high tension and compressive properties as compared to steel-reinforced structures fabricated from a standard concrete mix. Although these composite systems are somewhat similar, the methods used to analyze steel-reinforced composites often fail to characterize the behavior of their more advanced graphite-reinforced counterparts. This Technical Memorandum describes some of the analytical methods being developed to determine the deflections and stresses in graphite-reinforced cementitious composites. It is initially demonstrated that the standard transform section method fails to provide accurate results when the elastic moduli ratio exceeds 20. An alternate approach is formulated by using the rule of mixtures to determine a set of effective material properties for the composite. Tensile tests are conducted on composite samples to verify this approach. When the effective material properties are used to characterize the deflections of composite beams subjected to pure bending, an excellent agreement is obtained. Laminated composite plate theory is investigated as a means for analyzing even more complex composites, consisting of multiple graphite layers oriented in different directions. In this case, composite beams are analyzed using the laminated composite plate theory with material properties established from tensile tests. Then, finite element modeling is used to verify the results. Considering the complexity of the samples, a very good agreement is obtained.

  18. REFERENCE CASES FOR USE IN THE CEMENTITIOUS BARRIERS PARTNERSHIP

    SciTech Connect

    Langton, C

    2009-01-06

    The Cementitious Barriers Project (CBP) is a multidisciplinary cross cutting project initiated by the US Department of Energy (DOE) to develop a reasonable and credible set of tools to improve understanding and prediction of the structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. The period of performance is >100 years for operating facilities and > 1000 years for waste management. The CBP has defined a set of reference cases to provide the following functions: (1) a common set of system configurations to illustrate the methods and tools developed by the CBP, (2) a common basis for evaluating methodology for uncertainty characterization, (3) a common set of cases to develop a complete set of parameter and changes in parameters as a function of time and changing conditions, and (4) a basis for experiments and model validation, and (5) a basis for improving conceptual models and reducing model uncertainties. These reference cases include the following two reference disposal units and a reference storage unit: (1) a cementitious low activity waste form in a reinforced concrete disposal vault, (2) a concrete vault containing a steel high-level waste tank filled with grout (closed high-level waste tank), and (3) a spent nuclear fuel basin during operation. Each case provides a different set of desired performance characteristics and interfaces between materials and with the environment. Examples of concretes, grout fills and a cementitious waste form are identified for the relevant reference case configurations.

  19. Industrial process system assessment: bridging process engineering and life cycle assessment through multiscale modeling.

    EPA Science Inventory

    The Industrial Process System Assessment (IPSA) methodology is a multiple step allocation approach for connecting information from the production line level up to the facility level and vice versa using a multiscale model of process systems. The allocation procedure assigns inpu...

  20. ONE-ATMOSPHERE DYNAMICS DESCRIPTION IN THE MODELS-3 COMMUNITY MULTI-SCALE QUALITY (CMAQ) MODELING SYSTEM

    EPA Science Inventory

    This paper proposes a general procedure to link meteorological data with air quality models, such as U.S. EPA's Models-3 Community Multi-scale Air Quality (CMAQ) modeling system. CMAQ is intended to be used for studying multi-scale (urban and regional) and multi-pollutant (ozon...

  1. Morpheus: a user-friendly modeling environment for multiscale and multicellular systems biology.

    PubMed

    Starruß, Jörn; de Back, Walter; Brusch, Lutz; Deutsch, Andreas

    2014-05-01

    Morpheus is a modeling environment for the simulation and integration of cell-based models with ordinary differential equations and reaction-diffusion systems. It allows rapid development of multiscale models in biological terms and mathematical expressions rather than programming code. Its graphical user interface supports the entire workflow from model construction and simulation to visualization, archiving and batch processing.

  2. Using Multi-Scale Modeling Systems to Study the Precipitation Processes

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2010-01-01

    In recent years, exponentially increasing computer power has extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 km2 in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale model can be run in grid size similar to cloud resolving model through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling system to study the interactions between clouds, precipitation, and aerosols will be presented. Also how to use of the multi-satellite simulator to improve precipitation processes will be discussed.

  3. Using Multi-Scale Modeling Systems and Satellite Data to Study the Precipitation Processes

    NASA Technical Reports Server (NTRS)

    Tao, Wei--Kuo; Chern, J.; Lamg, S.; Matsui, T.; Shen, B.; Zeng, X.; Shi, R.

    2010-01-01

    In recent years, exponentially increasing computer power extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 sq km in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale models can be run in grid size similar to cloud resolving models through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model). (2) a regional scale model (a NASA unified weather research and forecast, W8F). (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling systems to study the interactions between clouds, precipitation, and aerosols will be presented. Also how to use the multi-satellite simulator to improve precipitation processes will be discussed.

  4. Microphysics in the Multi-Scale Modeling Systems with Unified Physics

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo; Chern, J.; Lamg, S.; Matsui, T.; Shen, B.; Zeng, X.; Shi, R.

    2011-01-01

    In recent years, exponentially increasing computer power has extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 km2 in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale model can be run in grid size similar to cloud resolving model through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (l) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, the microphysics developments of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling system to study the heavy precipitation processes will be presented.

  5. Dynamic fracture behaviour in fibre-reinforced cementitious composites

    NASA Astrophysics Data System (ADS)

    Yu, Rena C.; Cifuentes, Héctor; Rivero, Ignacio; Ruiz, Gonzalo; Zhang, Xiaoxin

    2016-08-01

    The object of this work is to simulate the dynamic fracture propagation in fibre-reinforced cementitious composites, in particular, in steel fibre reinforced concrete (SFRC). Beams loaded in a three-point bend configuration through a drop-weight impact device are considered. A single cohesive crack is assumed to propagate at the middle section; the opening of this crack is governed by a rate-dependent cohesive law; the fibres around the fracture plane are explicitly represented through truss elements. The fibre pull-out behaviour is depicted by an equivalent constitutive law, which is obtained from an analytical load-slip curve. The obtained load-displacement curves and crack propagation velocities are compared with their experimental counterparts. The good agreement with experimental data testifies to the feasibility of the proposed methodology and paves the way to its application in a multi-scale framework.

  6. Tuneable resolution as a systems biology approach for multi-scale, multi-compartment computational models

    PubMed Central

    Kirschner, Denise E; Hunt, C Anthony; Marino, Simeone; Fallahi-Sichani, Mohammad; Linderman, Jennifer J

    2014-01-01

    The use of multi-scale mathematical and computational models to study complex biological processes is becoming increasingly productive. Multi-scale models span a range of spatial and/or temporal scales and can encompass multi-compartment (e.g., multi-organ) models. Modeling advances are enabling virtual experiments to explore and answer questions that are problematic to address in the wet-lab. Wet-lab experimental technologies now allow scientists to observe, measure, record, and analyze experiments focusing on different system aspects at a variety of biological scales. We need the technical ability to mirror that same flexibility in virtual experiments using multi-scale models. Here we present a new approach, tuneable resolution, which can begin providing that flexibility. Tuneable resolution involves fine- or coarse-graining existing multi-scale models at the user's discretion, allowing adjustment of the level of resolution specific to a question, an experiment, or a scale of interest. Tuneable resolution expands options for revising and validating mechanistic multi-scale models, can extend the longevity of multi-scale models, and may increase computational efficiency. The tuneable resolution approach can be applied to many model types, including differential equation, agent-based, and hybrid models. We demonstrate our tuneable resolution ideas with examples relevant to infectious disease modeling, illustrating key principles at work. WIREs Syst Biol Med 2014, 6:225–245. doi:10.1002/wsbm.1270 How to cite this article: WIREs Syst Biol Med 2014, 6:289–309. doi:10.1002/wsbm.1270 PMID:24810243

  7. Magnetospheric Multiscale (MMS) Mission Attitude Ground System Design

    NASA Technical Reports Server (NTRS)

    Sedlak, Joseph E.; Superfin, Emil; Raymond, Juan C.

    2010-01-01

    This paper describes the attitude ground system (AGS) design to be used for support of the Magnetospheric MultiScale (MMS) mission. The AGS exists as one component of the mission operations control center. It has responsibility for validating the onboard attitude and accelerometer bias estimates, calibrating the attitude sensors and the spacecraft inertia tensor, and generating a definitive attitude history for use by the science teams. NASA's Goddard Space Flight Center (GSFC) in Greenbelt, Maryland is responsible for developing the MMS spacecraft, for the overall management of the MMS mission, and for mission operations. MMS is scheduled for launch in 2014 for a planned two-year mission. The MMS mission consists of four identical spacecraft flying in a tetrahedral formation in an eccentric Earth orbit. The relatively tight formation, ranging from 10 to 400 km, will provide coordinated observations giving insight into small-scale magnetic field reconnection processes. By varying the size of the tetrahedron and the orbital semi-major axis and eccentricity, and making use of the changing solar phase, this geometry allows for the study of both bow shock and magnetotail plasma physics, including acceleration, reconnection, and turbulence. The mission divides into two phases for science; these phases will have orbit dimensions of 1.2 x 12 Earth radii in the first phase and 1.2x25 Earth radii in the second in order to study the dayside magnetopause and the nightside magnetotail, respectively. The orbital periods are roughly one day and three days for the two mission phases. Each of the four MMS spacecraft will be spin stabilized at 3 revolutions per minute (rpm), with the spin axis oriented near the ecliptic north pole but tipped approximately 2.5 deg towards the Sun line. The main body of each spacecraft will be an eight-sided platform with diameter of 3.4 m and height of 1.2 m. Several booms are attached to this central core: two axial booms of 14.9 m length, two

  8. Efficient Integration of Coupled Electrical-Chemical Systems in Multiscale Neuronal Simulations.

    PubMed

    Brocke, Ekaterina; Bhalla, Upinder S; Djurfeldt, Mikael; Hellgren Kotaleski, Jeanette; Hanke, Michael

    2016-01-01

    Multiscale modeling and simulations in neuroscience is gaining scientific attention due to its growing importance and unexplored capabilities. For instance, it can help to acquire better understanding of biological phenomena that have important features at multiple scales of time and space. This includes synaptic plasticity, memory formation and modulation, homeostasis. There are several ways to organize multiscale simulations depending on the scientific problem and the system to be modeled. One of the possibilities is to simulate different components of a multiscale system simultaneously and exchange data when required. The latter may become a challenging task for several reasons. First, the components of a multiscale system usually span different spatial and temporal scales, such that rigorous analysis of possible coupling solutions is required. Then, the components can be defined by different mathematical formalisms. For certain classes of problems a number of coupling mechanisms have been proposed and successfully used. However, a strict mathematical theory is missing in many cases. Recent work in the field has not so far investigated artifacts that may arise during coupled integration of different approximation methods. Moreover, in neuroscience, the coupling of widely used numerical fixed step size solvers may lead to unexpected inefficiency. In this paper we address the question of possible numerical artifacts that can arise during the integration of a coupled system. We develop an efficient strategy to couple the components comprising a multiscale test problem in neuroscience. We introduce an efficient coupling method based on the second-order backward differentiation formula (BDF2) numerical approximation. The method uses an adaptive step size integration with an error estimation proposed by Skelboe (2000). The method shows a significant advantage over conventional fixed step size solvers used in neuroscience for similar problems. We explore different

  9. Efficient Integration of Coupled Electrical-Chemical Systems in Multiscale Neuronal Simulations

    PubMed Central

    Brocke, Ekaterina; Bhalla, Upinder S.; Djurfeldt, Mikael; Hellgren Kotaleski, Jeanette; Hanke, Michael

    2016-01-01

    Multiscale modeling and simulations in neuroscience is gaining scientific attention due to its growing importance and unexplored capabilities. For instance, it can help to acquire better understanding of biological phenomena that have important features at multiple scales of time and space. This includes synaptic plasticity, memory formation and modulation, homeostasis. There are several ways to organize multiscale simulations depending on the scientific problem and the system to be modeled. One of the possibilities is to simulate different components of a multiscale system simultaneously and exchange data when required. The latter may become a challenging task for several reasons. First, the components of a multiscale system usually span different spatial and temporal scales, such that rigorous analysis of possible coupling solutions is required. Then, the components can be defined by different mathematical formalisms. For certain classes of problems a number of coupling mechanisms have been proposed and successfully used. However, a strict mathematical theory is missing in many cases. Recent work in the field has not so far investigated artifacts that may arise during coupled integration of different approximation methods. Moreover, in neuroscience, the coupling of widely used numerical fixed step size solvers may lead to unexpected inefficiency. In this paper we address the question of possible numerical artifacts that can arise during the integration of a coupled system. We develop an efficient strategy to couple the components comprising a multiscale test problem in neuroscience. We introduce an efficient coupling method based on the second-order backward differentiation formula (BDF2) numerical approximation. The method uses an adaptive step size integration with an error estimation proposed by Skelboe (2000). The method shows a significant advantage over conventional fixed step size solvers used in neuroscience for similar problems. We explore different

  10. Anatomy and Physiology of Multiscale Modeling and Simulation in Systems Medicine.

    PubMed

    Mizeranschi, Alexandru; Groen, Derek; Borgdorff, Joris; Hoekstra, Alfons G; Chopard, Bastien; Dubitzky, Werner

    2016-01-01

    Systems medicine is the application of systems biology concepts, methods, and tools to medical research and practice. It aims to integrate data and knowledge from different disciplines into biomedical models and simulations for the understanding, prevention, cure, and management of complex diseases. Complex diseases arise from the interactions among disease-influencing factors across multiple levels of biological organization from the environment to molecules. To tackle the enormous challenges posed by complex diseases, we need a modeling and simulation framework capable of capturing and integrating information originating from multiple spatiotemporal and organizational scales. Multiscale modeling and simulation in systems medicine is an emerging methodology and discipline that has already demonstrated its potential in becoming this framework. The aim of this chapter is to present some of the main concepts, requirements, and challenges of multiscale modeling and simulation in systems medicine.

  11. Multi-Scale Modeling of a Graphite-Epoxy-Nanotube System

    NASA Technical Reports Server (NTRS)

    Frankland, S. J. V.; Riddick, J. C.; Gates, T. S.

    2005-01-01

    A multi-scale method is utilized to determine some of the constitutive properties of a three component graphite-epoxy-nanotube system. This system is of interest because carbon nanotubes have been proposed as stiffening and toughening agents in the interlaminar regions of carbon fiber/epoxy laminates. The multi-scale method uses molecular dynamics simulation and equivalent-continuum modeling to compute three of the elastic constants of the graphite-epoxy-nanotube system: C11, C22, and C33. The 1-direction is along the nanotube axis, and the graphene sheets lie in the 1-2 plane. It was found that the C11 is only 4% larger than the C22. The nanotube therefore does have a small, but positive effect on the constitutive properties in the interlaminar region.

  12. Co-ordinate transforms underpin multiscale modelling and reduction in deterministic and stochastic systems

    NASA Astrophysics Data System (ADS)

    Roberts, A. J.

    2007-12-01

    A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from microscale interactions. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are known, but the closures to translate microscale knowledge to a large scale macroscopic description are rarely available in closed form. Kevrekidis proposes new 'equation free' computational methodologies to circumvent this stumbling block in multiscale modelling. Nonlinear coordinate transforms underpin analytic techniques that support these computational methodologies. But to do so we must cross multiple space and time scales, in both deterministic and stochastic systems, and where the microstructure is either smooth or detailed. Using examples, I describe progress in using nonlinear coordinate transforms to illuminate such multiscale modelling issues.

  13. Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems

    NASA Technical Reports Server (NTRS)

    Noor, Ahmed K. (Compiler)

    2002-01-01

    This document contains the proceedings of the Training Workshop on Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems held at NASA Langley Research Center, Hampton, Virginia, March 5 - 6, 2002. The workshop was jointly sponsored by Old Dominion University's Center for Advanced Engineering Environments and NASA. Workshop attendees were from NASA, other government agencies, industry, and universities. The objectives of the workshop were to give overviews of the diverse activities in hierarchical approach to material modeling from continuum to atomistics; applications of multiscale modeling to advanced and improved material synthesis; defects, dislocations, and material deformation; fracture and friction; thin-film growth; characterization at nano and micro scales; and, verification and validation of numerical simulations, and to identify their potential for future aerospace systems.

  14. Multiscale dynamic analysis of blast furnace system based on intensive signal processing.

    PubMed

    Chu, Yanxu; Gao, Chuanhou; Liu, Xiangguan

    2010-09-01

    In this paper, the Hilbert-Huang transform method and time delay embedding method are applied to multiscale dynamic analysis on the time series of silicon content in hot metal collected from a medium-sized blast furnace with the inner volume of 2500 m3. The results provide clear evidence of multiscale features in blast furnace ironmaking process. Ten intrinsic mode functions (IMFs) are decomposed from the silicon content time series; the presence of noninteger fractal dimension, positive finite Kolmogorov entropy, and positive finite maximum Lyapunov exponent are found in some IMF components. In addition, the coupling of subscale structures of blast furnace system is studied using the dimension of interaction dynamics and a robust algorithm for detecting interdependence. It is found that IMF(3) is the main driver in the coupling system IMF(2) and IMF(3) while for the coupling system IMF(3) and IMF(4) neither subsystem can act as the driver. All these provide a guideline for studying blast furnace ironmaking process with multiscale theory and methods, and may open way for more candidate tools to model and control blast furnace system in the future.

  15. Experimental studies of bone mechanoadaptation: bridging in vitro and in vivo studies with multiscale systems

    PubMed Central

    Brown, Genevieve N.; Sattler, Rachel L.; Guo, X. Edward

    2016-01-01

    Despite advancements in technology and science over the last century, the mechanisms underlying Wolff's law—bone structure adaptation in response to physical stimuli—remain poorly understood, limiting the ability to effectively treat and prevent skeletal diseases. A challenge to overcome in the study of the underlying mechanisms of this principle is the multiscale nature of mechanoadaptation. While there exist in silico systems that are capable of studying across these scales, experimental studies are typically limited to interpretation at a single dimension or time point. For instance, studies of single-cell responses to defined physical stimuli offer only a limited prediction of the whole bone response, while overlapping pathways or compensatory mechanisms complicate the ability to isolate critical targets in a whole animal model. Thus, there exists a need to develop experimental systems capable of bridging traditional experimental approaches and informing existing multiscale theoretical models. The purpose of this article is to review the process of mechanoadaptation and inherent challenges in studying its underlying mechanisms, discuss the limitations of traditional experimental systems in capturing the many facets of this process and highlight three multiscale experimental systems which bridge traditional approaches and cover relatively understudied time and length scales in bone adaptation. PMID:26855756

  16. Asymptotic behavior of gradient-like dynamical systems involving inertia and multiscale aspects

    NASA Astrophysics Data System (ADS)

    Attouch, Hedy; Czarnecki, Marc-Olivier

    2017-02-01

    In a Hilbert space H, we study the asymptotic behavior, as time variable t goes to +∞, of nonautonomous gradient-like dynamical systems involving inertia and multiscale features. Given Φ : H → R and Ψ : H → R two convex differentiable functions, γ a positive damping parameter, and ɛ (t) a function of t which tends to zero as t goes to +∞, we consider the second-order differential equation

  17. Using Multi-Scale Modeling Systems and Satellite Data to Study the Precipitation Processes

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo; Chern, J.; Lamg, S.; Matsui, T.; Shen, B.; Zeng, X.; Shi, R.

    2011-01-01

    In recent years, exponentially increasing computer power has extended Cloud Resolving Model (CRM) integrations from hours to months, the number of computational grid points from less than a thousand to close to ten million. Three-dimensional models are now more prevalent. Much attention is devoted to precipitating cloud systems where the crucial 1-km scales are resolved in horizontal domains as large as 10,000 km in two-dimensions, and 1,000 x 1,000 km2 in three-dimensions. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that NWP and mesoscale model can be run in grid size similar to cloud resolving model through nesting technique. Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (l) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, the recent developments and applications of the multi-scale modeling system will be presented. In particular, the results from using multi-scale modeling system to study the precipitating systems and hurricanes/typhoons will be presented. The high-resolution spatial and temporal visualization will be utilized to show the evolution of precipitation processes. Also how to

  18. Thermodynamic modeling of the sorption of radioelements onto cementitious materials

    SciTech Connect

    Heath, T.G.; Ilett, D.J.; Tweed, C.J.

    1996-08-01

    A model has been developed for the sorption of radioelements onto cementitious materials based on the diffuse-layer modeling approach. The model assumes that silicon sites (>SiOH) and calcium sites (>CaOH) dominate the surface chemistry and the sorption of radioelements onto the cementitious materials. Both types of site may undergo surface protonation and deprotonation reactions. Cement-based systems vary greatly in their chemistry depending on their calcium-to-silicon molar ratio, and the corresponding variation in the surface chemistry has been incorporated by allowing sorption of calcium ions onto silicon sites. This process results in a change from a silica-type surface, at very low calcium-silicon ratios, to a calcium hydroxide-type surface for high-calcium cement-based materials. The predicted variation in the surface chemistry is consistent with literature data on measured zeta potentials of cements. The model has been applied successfully to describe the sorption of simple caesium and iodide ions at varying calcium-silicon ratios. In a Nirex repository for low and intermediate level wastes, a high-calcium cementitious backfill would be specified. This model has allowed a consistent interpretation of experimental data for sorption of key radioelements, including uranium and plutonium, onto the backfill, under saline and non-saline conditions.

  19. Asynchronous coupling of hybrid models for efficient simulation of multiscale systems

    NASA Astrophysics Data System (ADS)

    Lockerby, Duncan A.; Patronis, Alexander; Borg, Matthew K.; Reese, Jason M.

    2015-03-01

    We present a new coupling approach for the time advancement of multi-physics models of multiscale systems. This extends the method of E et al. (2009) [5] to deal with an arbitrary number of models. Coupling is performed asynchronously, with each model being assigned its own timestep size. This enables accurate long timescale predictions to be made at the computational cost of the short timescale simulation. We propose a method for selecting appropriate timestep sizes based on the degree of scale separation that exists between models. A number of example applications are used for testing and benchmarking, including a comparison with experimental data of a thermally driven rarefied gas flow in a micro capillary. The multiscale simulation results are in very close agreement with the experimental data, but are produced almost 50,000 times faster than from a conventionally-coupled simulation.

  20. Glass cullet as a new supplementary cementitious material (SCM)

    NASA Astrophysics Data System (ADS)

    Mirzahosseini, Mohammadreza

    Finely ground glass has the potential for pozzolanic reactivity and can serve as a supplementary cementitious material (SCM). Glass reaction kinetics depends on both temperature and glass composition. Uniform composition, amorphous nature, and high silica content of glass make ground glass an ideal material for studying the effects of glass type and particle size on reactivity at different temperature. This study focuses on how three narrow size ranges of clear and green glass cullet, 63--75 mum, 25--38 mum, and smaller than 25 mum, as well as combination of glass types and particle sizes affects the microstructure and performance properties of cementitious systems containing glass cullet as a SCM. Isothermal calorimetry, chemical shrinkage, thermogravimetric analysis (TGA), quantitative analysis of X-ray diffraction (XRD), and analysis of scanning electron microscope (SEM) images in backscattered (BS) mode were used to quantify the cement reaction kinetics and microstructure. Additionally, compressive strength and water sorptivity experiments were performed on mortar samples to correlate reactivity of cementitious materials containing glass to the performance of cementitious mixtures. A recently-developed modeling platform called "muic the model" was used to simulated pozzolanic reactivity of single type and fraction size and combined types and particle sizes of finely ground glass. Results showed that ground glass exhibits pozzolanic properties, especially when particles of clear and green glass below 25 mum and their combination were used at elevated temperatures, reflecting that glass cullet is a temperature-sensitive SCM. Moreover, glass composition was seen to have a large impact on reactivity. In this study, green glass showed higher reactivity than clear glass. Results also revealed that the simultaneous effect of sizes and types of glass cullet (surface area) on the degree of hydration of glass particles can be accounted for through a linear addition

  1. Simulation of Left Atrial Function Using a Multi-Scale Model of the Cardiovascular System

    PubMed Central

    Pironet, Antoine; Dauby, Pierre C.; Paeme, Sabine; Kosta, Sarah; Chase, J. Geoffrey; Desaive, Thomas

    2013-01-01

    During a full cardiac cycle, the left atrium successively behaves as a reservoir, a conduit and a pump. This complex behavior makes it unrealistic to apply the time-varying elastance theory to characterize the left atrium, first, because this theory has known limitations, and second, because it is still uncertain whether the load independence hypothesis holds. In this study, we aim to bypass this uncertainty by relying on another kind of mathematical model of the cardiac chambers. In the present work, we describe both the left atrium and the left ventricle with a multi-scale model. The multi-scale property of this model comes from the fact that pressure inside a cardiac chamber is derived from a model of the sarcomere behavior. Macroscopic model parameters are identified from reference dog hemodynamic data. The multi-scale model of the cardiovascular system including the left atrium is then simulated to show that the physiological roles of the left atrium are correctly reproduced. This include a biphasic pressure wave and an eight-shaped pressure-volume loop. We also test the validity of our model in non basal conditions by reproducing a preload reduction experiment by inferior vena cava occlusion with the model. We compute the variation of eight indices before and after this experiment and obtain the same variation as experimentally observed for seven out of the eight indices. In summary, the multi-scale mathematical model presented in this work is able to correctly account for the three roles of the left atrium and also exhibits a realistic left atrial pressure-volume loop. Furthermore, the model has been previously presented and validated for the left ventricle. This makes it a proper alternative to the time-varying elastance theory if the focus is set on precisely representing the left atrial and left ventricular behaviors. PMID:23755183

  2. Sustainable design and manufacturing of multifunctional polymer nanocomposite coatings: A multiscale systems approach

    NASA Astrophysics Data System (ADS)

    Xiao, Jie

    Polymer nanocomposites have a great potential to be a dominant coating material in a wide range of applications in the automotive, aerospace, ship-making, construction, and pharmaceutical industries. However, how to realize design sustainability of this type of nanostructured materials and how to ensure the true optimality of the product quality and process performance in coating manufacturing remain as a mountaintop area. The major challenges arise from the intrinsic multiscale nature of the material-process-product system and the need to manipulate the high levels of complexity and uncertainty in design and manufacturing processes. This research centers on the development of a comprehensive multiscale computational methodology and a computer-aided tool set that can facilitate multifunctional nanocoating design and application from novel function envisioning and idea refinement, to knowledge discovery and design solution derivation, and further to performance testing in industrial applications and life cycle analysis. The principal idea is to achieve exceptional system performance through concurrent characterization and optimization of materials, product and associated manufacturing processes covering a wide range of length and time scales. Multiscale modeling and simulation techniques ranging from microscopic molecular modeling to classical continuum modeling are seamlessly coupled. The tight integration of different methods and theories at individual scales allows the prediction of macroscopic coating performance from the fundamental molecular behavior. Goal-oriented design is also pursued by integrating additional methods for bio-inspired dynamic optimization and computational task management that can be implemented in a hierarchical computing architecture. Furthermore, multiscale systems methodologies are developed to achieve the best possible material application towards sustainable manufacturing. Automotive coating manufacturing, that involves paint spay and

  3. Multiscale enhanced sampling for protein systems: An extension via adiabatic separation

    NASA Astrophysics Data System (ADS)

    Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

    2016-09-01

    Multiscale enhanced sampling (MSES) calculates the configurational ensemble of all-atom (MM) protein systems with the help of coupling to a coarse-grained (CG) model. Here, for further improvement of the sampling efficiency, the approximation of adiabatic separation was introduced to the original MSES, by adopting a high CG temperature limit. An application to the folding of chignolin in explicit solvent demonstrated that the MSES formula based on adiabatic separation correctly sampled the canonical ensemble with excellent efficiency and robustness against the parameter selection, and thus MSES successfully achieved the scalability for applications to large protein systems.

  4. Design of microcamera for field curvature and distortion correction in monocentric multiscale foveated imaging system

    NASA Astrophysics Data System (ADS)

    Wu, Xiongxiong; Wang, Xiaorui; Zhang, Jianlei; Yuan, Ying; Chen, Xiaoxiang

    2017-04-01

    To realize large field of view (FOV) and high-resolution dynamic gaze of the moving target, this paper proposes the monocentric multiscale foveated (MMF) imaging system based on monocentric multiscale design and foveated imaging. First we present the MMF imaging system concept. Then we analyze large field curvature and distortion of the secondary image when the spherical intermediate image produced by the primary monocentric objective lens is relayed by the microcameras. Further a type of zoom endoscope objective lens is selected as the initial structure and optimized to minimize the field curvature and distortion with ZEMAX optical design software. The simulation results show that the maximum field curvature in full field of view is below 0.25 mm and the maximum distortion in full field of view is below 0.6%, which can meet the requirements of the microcamera in the proposed MMF imaging system. In addition, a simple doublet is used to design the foveated imaging system. Results of the microcamera together with the foveated imager compose the results of the whole MMF imaging system.

  5. Diagnosing Disaster Resilience of Communities as Multi-scale Complex Socio-ecological Systems

    NASA Astrophysics Data System (ADS)

    Liu, Wei; Mochizuki, Junko; Keating, Adriana; Mechler, Reinhard; Williges, Keith; Hochrainer, Stefan

    2014-05-01

    Global environmental change, growing anthropogenic influence, and increasing globalisation of society have made it clear that disaster vulnerability and resilience of communities cannot be understood without knowledge on the broader social-ecological system in which they are embedded. We propose a framework for diagnosing community resilience to disasters, as a form of disturbance to social-ecological systems, with feedbacks from the local to the global scale. Inspired by iterative multi-scale analysis employed by Resilience Alliance, the related socio-ecological systems framework of Ostrom, and the sustainable livelihood framework, we developed a multi-tier framework for thinking of communities as multi-scale social-ecological systems and analyzing communities' disaster resilience and also general resilience. We highlight the cross-scale influences and feedbacks on communities that exist from lower (e.g., household) to higher (e.g., regional, national) scales. The conceptual framework is then applied to a real-world resilience assessment situation, to illustrate how key components of socio-ecological systems, including natural hazards, natural and man-made environment, and community capacities can be delineated and analyzed.

  6. Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

    DOE PAGES

    Adalsteinsson, Helgi; Debusschere, Bert J.; Long, Kevin R.; ...

    2008-01-01

    Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C) multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-levelmore » dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.« less

  7. A unified double-loop multi-scale control strategy for NMP integrating-unstable systems

    NASA Astrophysics Data System (ADS)

    Seer, Qiu Han; Nandong, Jobrun

    2016-03-01

    This paper presents a new control strategy which unifies the direct and indirect multi-scale control schemes via a double-loop control structure. This unified control strategy is proposed for controlling a class of highly nonminimum-phase processes having both integrating and unstable modes. This type of systems is often encountered in fed-batch fermentation processes which are very difficult to stabilize via most of the existing well-established control strategies. A systematic design procedure is provided where its applicability is demonstrated via a numerical example.

  8. Simulating microbial systems: addressing model uncertainty/incompleteness via multiscale and entropy methods.

    PubMed

    Singharoy, A; Joshi, H; Cheluvaraja, S; Miao, Y; Brown, D; Ortoleva, P

    2012-01-01

    Most systems of interest in the natural and engineering sciences are multiscale in character. Typically available models are incomplete or uncertain. Thus, a probabilistic approach is required. We present a deductive multiscale approach to address such problems, focusing on virus and cell systems to demonstrate the ideas. There is usually an underlying physical model, all factors in which (e.g., particle masses, charges, and force constants) are known. For example, the underlying model can be cast in terms of a collection of N-atoms evolving via Newton's equations. When the number of atoms is 10(6) or more, these physical models cannot be simulated directly. However, one may only be interested in a coarse-grained description, e.g., in terms of molecular populations or overall system size, shape, position, and orientation. The premise of this chapter is that the coarse-grained equations should be derived from the underlying model so that a deductive calibration-free methodology is achieved. We consider a reduction in resolution from a description for the state of N-atoms to one in terms of coarse-grained variables. This implies a degree of uncertainty in the underlying microstates. We present a methodology for modeling microbial systems that integrates equations for coarse-grained variables with a probabilistic description of the underlying fine-scale ones. The implementation of our strategy as a general computational platform (SimEntropics™) for microbial modeling and prospects for developments and applications are discussed.

  9. Multirate method for co-simulation of electrical-chemical systems in multiscale modeling.

    PubMed

    Brocke, Ekaterina; Djurfeldt, Mikael; Bhalla, Upinder S; Kotaleski, Jeanette Hellgren; Hanke, Michael

    2017-04-07

    Multiscale modeling by means of co-simulation is a powerful tool to address many vital questions in neuroscience. It can for example be applied in the study of the process of learning and memory formation in the brain. At the same time the co-simulation technique makes it possible to take advantage of interoperability between existing tools and multi-physics models as well as distributed computing. However, the theoretical basis for multiscale modeling is not sufficiently understood. There is, for example, a need of efficient and accurate numerical methods for time integration. When time constants of model components are different by several orders of magnitude, individual dynamics and mathematical definitions of each component all together impose stability, accuracy and efficiency challenges for the time integrator. Following our numerical investigations in Brocke et al. (Frontiers in Computational Neuroscience, 10, 97, 2016), we present a new multirate algorithm that allows us to handle each component of a large system with a step size appropriate to its time scale. We take care of error estimates in a recursive manner allowing individual components to follow their discretization time course while keeping numerical error within acceptable bounds. The method is developed with an ultimate goal of minimizing the communication between the components. Thus it is especially suitable for co-simulations. Our preliminary results support our confidence that the multirate approach can be used in the class of problems we are interested in. We show that the dynamics ofa communication signal as well as an appropriate choice of the discretization order between system components may have a significant impact on the accuracy of the coupled simulation. Although, the ideas presented in the paper have only been tested on a single model, it is likely that they can be applied to other problems without loss of generality. We believe that this work may significantly contribute to the

  10. Toward a multi-scale simulation of lipid bilayer systems

    NASA Astrophysics Data System (ADS)

    Sugii, Taisuke; Takagi, Shu; Matsumoto, Yoichiro

    2006-03-01

    In numerical simulations of lipid bilayer systems, it has become important to treat the membrane molecules (e.g., lipids, proteins, and drug molecules) explicitly for designing medical drugs and for developing drug delivery systems. However, it is difficult to apply straightforwardly a microscopic simulation technique such as the molecular dynamics method to the large-scale bilayer systems, because the length and the time scales of these systems are very large compared to the scales of the molecules. The authors take two approaches for this problem. First, we use the dissipative particle dynamics method and the coarse grained molecular dynamics method in addition to the standard molecular dynamics method. The results are compared with the molecular-dynamics results and experimental data. Secondly we use a molecular dynamics and continuum hybrid simulation method. In this method, the region near the membrane is computed by an atomistic-simulation method and the solvent region is computed by a continuum-simulation method. (In our study, the coarse grained molecular dynamics was used for the atomistic region.) The validity and availability of this later approach will be discussed.

  11. A Multiscale Modeling System: Developments, Applications, and Critical Issues

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo; Lau, William; Simpson, Joanne; Chern, Jiun-Dar; Atlas, Robert; Khairoutdinov, David Randall Marat; Li, Jui-Lin; Waliser, Duane E.; Jiang, Jonathan; Hou, Arthur; Lin, Xin; Peters-Lidard, Christa

    2009-01-01

    The foremost challenge in parameterizing convective clouds and cloud systems in large-scale models are the many coupled dynamical and physical processes that interact over a wide range of scales, from microphysical scales to the synoptic and planetary scales. This makes the comprehension and representation of convective clouds and cloud systems one of the most complex scientific problems in Earth science. During the past decade, the Global Energy and Water Cycle Experiment (GEWEX) Cloud System Study (GCSS) has pioneered the use of single-column models (SCMs) and cloud-resolving models (CRMs) for the evaluation of the cloud and radiation parameterizations in general circulation models (GCMs; e.g., GEWEX Cloud System Science Team 1993). These activities have uncovered many systematic biases in the radiation, cloud and convection parameterizations of GCMs and have led to the development of new schemes (e.g., Zhang 2002; Pincus et al, 2003; Zhang and Wu 2003; Wu et al. 2003; Liang and Wu 2005; Wu and Liang 2005, and others). Comparisons between SCMs and CRMs using the same large-scale forcing derived from field campaigns have demonstrated that CRMs are superior to SCMs in the prediction of temperature and moisture tendencies (e.g., Das et al. 1999; Randall et al 2003b; Xie et al. 2005).

  12. Multi-Scale Molecular Deconstruction of the Serotonin Neuron System.

    PubMed

    Okaty, Benjamin W; Freret, Morgan E; Rood, Benjamin D; Brust, Rachael D; Hennessy, Morgan L; deBairos, Danielle; Kim, Jun Chul; Cook, Melloni N; Dymecki, Susan M

    2015-11-18

    Serotonergic (5HT) neurons modulate diverse behaviors and physiology and are implicated in distinct clinical disorders. Corresponding diversity in 5HT neuronal phenotypes is becoming apparent and is likely rooted in molecular differences, yet a comprehensive approach characterizing molecular variation across the 5HT system is lacking, as is concomitant linkage to cellular phenotypes. Here we combine intersectional fate mapping, neuron sorting, and genome-wide RNA-seq to deconstruct the mouse 5HT system at multiple levels of granularity-from anatomy, to genetic sublineages, to single neurons. Our unbiased analyses reveal principles underlying system organization, 5HT neuron subtypes, constellations of differentially expressed genes distinguishing subtypes, and predictions of subtype-specific functions. Using electrophysiology, subtype-specific neuron silencing, and conditional gene knockout, we show that these molecularly defined 5HT neuron subtypes are functionally distinct. Collectively, this resource classifies molecular diversity across the 5HT system and discovers sertonergic subtypes, markers, organizing principles, and subtype-specific functions with potential disease relevance.

  13. Multi-Scale Molecular Deconstruction of the Serotonin Neuron System

    PubMed Central

    Okaty, Benjamin W.; Freret, Morgan E.; Rood, Benjamin D.; Brust, Rachael D.; Hennessy, Morgan L.; deBairos, Danielle; Kim, Jun Chul; Cook, Melloni N.; Dymecki, Susan M.

    2016-01-01

    Summary Serotonergic (5HT) neurons modulate diverse behaviors and physiology and are implicated in distinct clinical disorders. Corresponding diversity in 5HT neuronal phenotypes is becoming apparent and is likely rooted in molecular differences, yet a comprehensive approach characterizing molecular variation across the 5HT system is lacking, as is concomitant linkage to cellular phenotypes. Here we combine intersectional fate mapping, neuron sorting, and genome-wide RNA-Seq to deconstruct the mouse 5HT system at multiple levels of granularity—from anatomy, to genetic sublineages, to single neurons. Our unbiased analyses reveal: principles underlying system organization, novel 5HT neuron subtypes, constellations of differentially expressed genes distinguishing subtypes, and predictions of subtype-specific functions. Using electrophysiology, subtype-specific neuron silencing, and conditional gene knockout, we show that these molecularly defined 5HT neuron subtypes are functionally distinct. Collectively, this resource classifies molecular diversity across the 5HT system and discovers new subtypes, markers, organizing principles, and subtype-specific functions with potential disease relevance. PMID:26549332

  14. Multiscale Support Vector Learning With Projection Operator Wavelet Kernel for Nonlinear Dynamical System Identification.

    PubMed

    Lu, Zhao; Sun, Jing; Butts, Kenneth

    2016-02-03

    A giant leap has been made in the past couple of decades with the introduction of kernel-based learning as a mainstay for designing effective nonlinear computational learning algorithms. In view of the geometric interpretation of conditional expectation and the ubiquity of multiscale characteristics in highly complex nonlinear dynamic systems [1]-[3], this paper presents a new orthogonal projection operator wavelet kernel, aiming at developing an efficient computational learning approach for nonlinear dynamical system identification. In the framework of multiresolution analysis, the proposed projection operator wavelet kernel can fulfill the multiscale, multidimensional learning to estimate complex dependencies. The special advantage of the projection operator wavelet kernel developed in this paper lies in the fact that it has a closed-form expression, which greatly facilitates its application in kernel learning. To the best of our knowledge, it is the first closed-form orthogonal projection wavelet kernel reported in the literature. It provides a link between grid-based wavelets and mesh-free kernel-based methods. Simulation studies for identifying the parallel models of two benchmark nonlinear dynamical systems confirm its superiority in model accuracy and sparsity.

  15. Influence of electrified surface of cementitious materials on structure formation of hardened cement paste

    NASA Astrophysics Data System (ADS)

    Alekseev, A.; Gusakov, A.

    2015-01-01

    To provide high strength and durability of concrete it is necessary to study the influence of physical and chemical and mechanical principles of dispersed cementitious systems. The experimental bench was developed to study the influence of electrified surface of cementitious materials on structure formation of hardened cement paste. The test bench allows accelerating the processes of dissolution of cementing materials in water due to influence of electric discharge on their surface. Cement activation with high-voltage corona discharge when AC current is applied allows increasing the ultimate compressive strength of hardened cement paste by 46% at the age of one day and by 20% at the age of 28 days.

  16. Circular causality in integrative multi-scale systems biology and its interaction with traditional medicine.

    PubMed

    Tasaki, Kazuyo Maria

    2013-04-01

    This paper discusses the concept of circular causality in "biological relativity" (Noble, Interface Focus. 2, 56-64, 2012) in the context of integrative and multi-scale systems approaches to biology. It also discusses the relationship between systems biology and traditional medicine (sometimes called scholarly medical traditions) mainly from East Asia and India. Systems biology helps illuminate circular processes identified in traditional medicine, while the systems concept of attractors in complex systems will also be important in analysing dynamic balance in the body processes that traditional medicine is concerned with. Ways of nudging disordered processes towards good attractors through the use of traditional medicines can lead to the development of new ways not only of curing disease but also of its prevention. Examples are given of cost-effective multi-component remedies that use integrative ideas derived from traditional medicine.

  17. Adapting to a changing environment: non-obvious thresholds in multi-scale systems.

    PubMed

    Perryman, Clare; Wieczorek, Sebastian

    2014-10-08

    Many natural and technological systems fail to adapt to changing external conditions and move to a different state if the conditions vary too fast. Such 'non-adiabatic' processes are ubiquitous, but little understood. We identify these processes with a new nonlinear phenomenon-an intricate threshold where a forced system fails to adiabatically follow a changing stable state. In systems with multiple time scales, we derive existence conditions that show such thresholds to be generic, but non-obvious, meaning they cannot be captured by traditional stability theory. Rather, the phenomenon can be analysed using concepts from modern singular perturbation theory: folded singularities and canard trajectories, including composite canards. Thus, non-obvious thresholds should explain the failure to adapt to a changing environment in a wide range of multi-scale systems including: tipping points in the climate system, regime shifts in ecosystems, excitability in nerve cells, adaptation failure in regulatory genes and adiabatic switching in technology.

  18. Multiscale analysis of nonlinear systems using computational homology

    SciTech Connect

    Konstantin Mischaikow, Rutgers University /Georgia Institute of Technology, Michael Schatz, Georgia Institute of Technology, William Kalies, Florida Atlantic University, Thomas Wanner,George Mason University

    2010-05-19

    - We extended our previous work on studying the time evolution of patterns associated with phase separation in conserved concentration fields. (6) Probabilistic Homology Validation - work on microstructure characterization is based on numerically studying the homology of certain sublevel sets of a function, whose evolution is described by deterministic or stochastic evolution equations. (7) Computational Homology and Dynamics - Topological methods can be used to rigorously describe the dynamics of nonlinear systems. We are approaching this problem from several perspectives and through a variety of systems. (8) Stress Networks in Polycrystals - we have characterized stress networks in polycrystals. This part of the project is aimed at developing homological metrics which can aid in distinguishing not only microstructures, but also derived mechanical response fields. (9) Microstructure-Controlled Drug Release - This part of the project is concerned with the development of topological metrics in the context of controlled drug delivery systems, such as drug-eluting stents. We are particularly interested in developing metrics which can be used to link the processing stage to the resulting microstructure, and ultimately to the achieved system response in terms of drug release profiles. (10) Microstructure of Fuel Cells - we have been using our computational homology software to analyze the topological structure of the void, metal and ceramic components of a Solid Oxide Fuel Cell.

  19. Multiscale analysis of nonlinear systems using computational homology

    SciTech Connect

    Konstantin Mischaikow; Michael Schatz; William Kalies; Thomas Wanner

    2010-05-24

    - We extended our previous work on studying the time evolution of patterns associated with phase separation in conserved concentration fields. (6) Probabilistic Homology Validation - work on microstructure characterization is based on numerically studying the homology of certain sublevel sets of a function, whose evolution is described by deterministic or stochastic evolution equations. (7) Computational Homology and Dynamics - Topological methods can be used to rigorously describe the dynamics of nonlinear systems. We are approaching this problem from several perspectives and through a variety of systems. (8) Stress Networks in Polycrystals - we have characterized stress networks in polycrystals. This part of the project is aimed at developing homological metrics which can aid in distinguishing not only microstructures, but also derived mechanical response fields. (9) Microstructure-Controlled Drug Release - This part of the project is concerned with the development of topological metrics in the context of controlled drug delivery systems, such as drug-eluting stents. We are particularly interested in developing metrics which can be used to link the processing stage to the resulting microstructure, and ultimately to the achieved system response in terms of drug release profiles. (10) Microstructure of Fuel Cells - we have been using our computational homology software to analyze the topological structure of the void, metal and ceramic components of a Solid Oxide Fuel Cell.

  20. Multiscale mechanobiology: computational models for integrating molecules to multicellular systems

    PubMed Central

    Mak, Michael; Kim, Taeyoon

    2015-01-01

    Mechanical signals exist throughout the biological landscape. Across all scales, these signals, in the form of force, stiffness, and deformations, are generated and processed, resulting in an active mechanobiological circuit that controls many fundamental aspects of life, from protein unfolding and cytoskeletal remodeling to collective cell motions. The multiple scales and complex feedback involved present a challenge for fully understanding the nature of this circuit, particularly in development and disease in which it has been implicated. Computational models that accurately predict and are based on experimental data enable a means to integrate basic principles and explore fine details of mechanosensing and mechanotransduction in and across all levels of biological systems. Here we review recent advances in these models along with supporting and emerging experimental findings. PMID:26019013

  1. Conservative tightly-coupled simulations of stochastic multiscale systems

    NASA Astrophysics Data System (ADS)

    Taverniers, Søren; Pigarov, Alexander Y.; Tartakovsky, Daniel M.

    2016-05-01

    Multiphysics problems often involve components whose macroscopic dynamics is driven by microscopic random fluctuations. The fidelity of simulations of such systems depends on their ability to propagate these random fluctuations throughout a computational domain, including subdomains represented by deterministic solvers. When the constituent processes take place in nonoverlapping subdomains, system behavior can be modeled via a domain-decomposition approach that couples separate components at the interfaces between these subdomains. Its coupling algorithm has to maintain a stable and efficient numerical time integration even at high noise strength. We propose a conservative domain-decomposition algorithm in which tight coupling is achieved by employing either Picard's or Newton's iterative method. Coupled diffusion equations, one of which has a Gaussian white-noise source term, provide a computational testbed for analysis of these two coupling strategies. Fully-converged ("implicit") coupling with Newton's method typically outperforms its Picard counterpart, especially at high noise levels. This is because the number of Newton iterations scales linearly with the amplitude of the Gaussian noise, while the number of Picard iterations can scale superlinearly. At large time intervals between two subsequent inter-solver communications, the solution error for single-iteration ("explicit") Picard's coupling can be several orders of magnitude higher than that for implicit coupling. Increasing the explicit coupling's communication frequency reduces this difference, but the resulting increase in computational cost can make it less efficient than implicit coupling at similar levels of solution error, depending on the communication frequency of the latter and the noise strength. This trend carries over into higher dimensions, although at high noise strength explicit coupling may be the only computationally viable option.

  2. Conservative tightly-coupled simulations of stochastic multiscale systems

    SciTech Connect

    Taverniers, Søren; Pigarov, Alexander Y.; Tartakovsky, Daniel M.

    2016-05-15

    Multiphysics problems often involve components whose macroscopic dynamics is driven by microscopic random fluctuations. The fidelity of simulations of such systems depends on their ability to propagate these random fluctuations throughout a computational domain, including subdomains represented by deterministic solvers. When the constituent processes take place in nonoverlapping subdomains, system behavior can be modeled via a domain-decomposition approach that couples separate components at the interfaces between these subdomains. Its coupling algorithm has to maintain a stable and efficient numerical time integration even at high noise strength. We propose a conservative domain-decomposition algorithm in which tight coupling is achieved by employing either Picard's or Newton's iterative method. Coupled diffusion equations, one of which has a Gaussian white-noise source term, provide a computational testbed for analysis of these two coupling strategies. Fully-converged (“implicit”) coupling with Newton's method typically outperforms its Picard counterpart, especially at high noise levels. This is because the number of Newton iterations scales linearly with the amplitude of the Gaussian noise, while the number of Picard iterations can scale superlinearly. At large time intervals between two subsequent inter-solver communications, the solution error for single-iteration (“explicit”) Picard's coupling can be several orders of magnitude higher than that for implicit coupling. Increasing the explicit coupling's communication frequency reduces this difference, but the resulting increase in computational cost can make it less efficient than implicit coupling at similar levels of solution error, depending on the communication frequency of the latter and the noise strength. This trend carries over into higher dimensions, although at high noise strength explicit coupling may be the only computationally viable option.

  3. Complexity and multifractal behaviors of multiscale-continuum percolation financial system for Chinese stock markets

    NASA Astrophysics Data System (ADS)

    Zeng, Yayun; Wang, Jun; Xu, Kaixuan

    2017-04-01

    A new financial agent-based time series model is developed and investigated by multiscale-continuum percolation system, which can be viewed as an extended version of continuum percolation system. In this financial model, for different parameters of proportion and density, two Poisson point processes (where the radii of points represent the ability of receiving or transmitting information among investors) are applied to model a random stock price process, in an attempt to investigate the fluctuation dynamics of the financial market. To validate its effectiveness and rationality, we compare the statistical behaviors and the multifractal behaviors of the simulated data derived from the proposed model with those of the real stock markets. Further, the multiscale sample entropy analysis is employed to study the complexity of the returns, and the cross-sample entropy analysis is applied to measure the degree of asynchrony of return autocorrelation time series. The empirical results indicate that the proposed financial model can simulate and reproduce some significant characteristics of the real stock markets to a certain extent.

  4. Strontium Uptake by Cementitious Materials

    SciTech Connect

    Wieland,E.; Tits, J.; Kunz, D.; Dahn, R.

    2008-01-01

    Wet chemistry experiments and X-ray absorption fine structure (XAFS) measurements were carried out to investigate the immobilization of nonradioactive Sr and 85Sr in calcite-free and calcite-containing Portland cement. The partitioning of pristine Sr between hardened cement paste (HCP) and pore solution, and the uptake of 85Sr and nonradioactive Sr were investigated in batch-type sorption/desorption experiments. Sr uptake by HCP was found to be fast and nearly linear for both cements, indicating that differences in the compositions of the two cements have no influence on Sr binding. The partitioning of pristine Sr bound in the cement matrix and 85Sr between HCP and pore solution could be modeled in terms of a reversible sorption process using similar Kd values. These findings allow 85Sr uptake to be interpreted in terms of an isotopic exchange process with pristine Sr. Sr K-edge EXAFS measurements on Sr doped HCP and calcium silicate hydrate (C-S-H) samples reveal no significant differences in the local coordination environments of pristine Sr and Sr bound to the cement matrix upon sorption. The first coordination sphere consists of five to six oxygen atoms located at a distance of about 2.6 Angstroms, which corresponds to Sr-O distances in the hydration sphere of Sr2+ in alkaline solution. Sr binds to the cement matrix via two bridging oxygen atoms located at a distance of about 3.6 Angstroms. No further neighboring atoms could be detected, indicating that Sr is taken up as a partially hydrated species by HCP. Wet chemistry and spectroscopic data further indicate that Sr binding to C-S-H phases is likely to be the controlling uptake mechanism in the cement matrix, which allows Sr uptake by HCP to be predicted based on a Ca-Sr ion exchange model previously developed for Sr binding to C-S-H phases. The latter finding suggests that long-term predictions of Sr immobilization in the cementitious near field of repositories for radioactive waste can be based on a

  5. Downscaling modelling system for multi-scale air quality forecasting

    NASA Astrophysics Data System (ADS)

    Nuterman, R.; Baklanov, A.; Mahura, A.; Amstrup, B.; Weismann, J.

    2010-09-01

    Urban modelling for real meteorological situations, in general, considers only a small part of the urban area in a micro-meteorological model, and urban heterogeneities outside a modelling domain affect micro-scale processes. Therefore, it is important to build a chain of models of different scales with nesting of higher resolution models into larger scale lower resolution models. Usually, the up-scaled city- or meso-scale models consider parameterisations of urban effects or statistical descriptions of the urban morphology, whereas the micro-scale (street canyon) models are obstacle-resolved and they consider a detailed geometry of the buildings and the urban canopy. The developed system consists of the meso-, urban- and street-scale models. First, it is the Numerical Weather Prediction (HIgh Resolution Limited Area Model) model combined with Atmospheric Chemistry Transport (the Comprehensive Air quality Model with extensions) model. Several levels of urban parameterisation are considered. They are chosen depending on selected scales and resolutions. For regional scale, the urban parameterisation is based on the roughness and flux corrections approach; for urban scale - building effects parameterisation. Modern methods of computational fluid dynamics allow solving environmental problems connected with atmospheric transport of pollutants within urban canopy in a presence of penetrable (vegetation) and impenetrable (buildings) obstacles. For local- and micro-scales nesting the Micro-scale Model for Urban Environment is applied. This is a comprehensive obstacle-resolved urban wind-flow and dispersion model based on the Reynolds averaged Navier-Stokes approach and several turbulent closures, i.e. k -ɛ linear eddy-viscosity model, k - ɛ non-linear eddy-viscosity model and Reynolds stress model. Boundary and initial conditions for the micro-scale model are used from the up-scaled models with corresponding interpolation conserving the mass. For the boundaries a

  6. Multi-scale Modeling of the Cardiovascular System: Disease Development, Progression, and Clinical Intervention.

    PubMed

    Zhang, Yanhang; Barocas, Victor H; Berceli, Scott A; Clancy, Colleen E; Eckmann, David M; Garbey, Marc; Kassab, Ghassan S; Lochner, Donna R; McCulloch, Andrew D; Tran-Son-Tay, Roger; Trayanova, Natalia A

    2016-09-01

    Cardiovascular diseases (CVDs) are the leading cause of death in the western world. With the current development of clinical diagnostics to more accurately measure the extent and specifics of CVDs, a laudable goal is a better understanding of the structure-function relation in the cardiovascular system. Much of this fundamental understanding comes from the development and study of models that integrate biology, medicine, imaging, and biomechanics. Information from these models provides guidance for developing diagnostics, and implementation of these diagnostics to the clinical setting, in turn, provides data for refining the models. In this review, we introduce multi-scale and multi-physical models for understanding disease development, progression, and designing clinical interventions. We begin with multi-scale models of cardiac electrophysiology and mechanics for diagnosis, clinical decision support, personalized and precision medicine in cardiology with examples in arrhythmia and heart failure. We then introduce computational models of vasculature mechanics and associated mechanical forces for understanding vascular disease progression, designing clinical interventions, and elucidating mechanisms that underlie diverse vascular conditions. We conclude with a discussion of barriers that must be overcome to provide enhanced insights, predictions, and decisions in pre-clinical and clinical applications.

  7. Technetium Sorption by Cementitious Materials Under Reducing Conditions

    SciTech Connect

    Kaplan, Daniel I.; Estes, Shanna L.; Powell, Brian A.

    2012-09-28

    The objective of this study was to measure technetium ({sup 99}Tc) sorption to cementitious materials under reducing conditions to simulate Saltstone Disposal Facility conditions. {sup 99}Tc(VII) batch sorption experiments were conducted for 319 days in an inert glovebag with a variety of cementitious materials (aged cement, Vault 2, TR545, and TR547) containing varying amounts of blast furnace slag. Between 154 and 319 days, the {sup 99}Tc aqueous concentrations tended to remain constant and samples amended with different initial {sup 99}Tc concentrations, tended to merge at about 10{sup -9} M for Vault 2 (17% slag) and TR545 (90% slag) and 10{sup -8} M for TR547 (45% slag). This data provided strong evidence that solubility, and not adsorption (K{sub d} values), was controlling aqueous {sup 99}Tc concentrations. Laboratory data superimposed over thermodynamic speciation diagrams further supported the conclusion that solubility, and not adsorption controlled {sup 99}Tc aqueous concentrations. The oxidation state of the aqueous {sup 99}Tc at the end of the sorption experiment was determined by solvent extraction to be almost entirely {sup 99}Tc(VII). The pH of the present system was ~11.8. Previously proposed solubility controlling phases including Tc-sulfides may be present, but do not appear to control solubility. After the 319 day sorption period, the suspensions were removed from the glovebag and a desorption step under oxic conditions was conducted for 20 days by adding oxic, pH-buffered solutions to the suspensions. {sup 99}Tc aqueous concentrations increased by more than an order of magnitude and Eh increased by several hundred millivolts within 24 hours after the introduction of the oxic solutions. These desorption results are consistent with re-oxidation and dissolution/desorption of {sup 99}Tc(IV) phases possibly present in the cementitious materials after the anoxic sorption step of the experiment. Aqueous {sup 99}Tc concentrations continued to increase

  8. THERMALLY CONDUCTIVE CEMENTITIOUS GROUTS FOR GEOTHERMAL HEAT PUMPS. PROGRESS REPORT BY 1998

    SciTech Connect

    ALLAN,M.L.; PHILIPPACOPOULOS,A.J.

    1998-11-01

    Research commenced in FY 97 to determine the suitability of superplasticized cement-sand grouts for backfilling vertical boreholes used with geothermal heat pump (GHP) systems. The overall objectives were to develop, evaluate and demonstrate cementitious grouts that could reduce the required bore length and improve the performance of GHPs. This report summarizes the accomplishments in FY 98.

  9. APPLICATION OF THE MODELS-3 COMMUNITY MULTI-SCALE AIR QUALITY (CMAQ) MODEL SYSTEM TO SOS/NASHVILLE 1999

    EPA Science Inventory

    The Models-3 Community Multi-scale Air Quality (CMAQ) model, first released by the USEPA in 1999 (Byun and Ching. 1999), continues to be developed and evaluated. The principal components of the CMAQ system include a comprehensive emission processor known as the Sparse Matrix O...

  10. Method for characterization of the redox condition of cementitious materials

    SciTech Connect

    Almond, Philip M.; Langton, Christine A.; Stefanko, David B.

    2015-12-22

    Disclosed are methods for determining the redox condition of cementitious materials. The methods are leaching methods that utilize an in situ redox indicator that is present in the cementitious materials as formed. The in situ redox indicator leaches from cementitious material and, when the leaching process is carried out under anaerobic conditions can be utilized to determine the redox condition of the material. The in situ redox indicator can exhibit distinct characteristics in the leachate depending upon the redox condition of the indicator.

  11. Multiscale Modeling of Nano-scale Phenomena: Towards a Multiphysics Simulation Capability for Design and Optimization of Sensor Systems

    SciTech Connect

    Becker, R; McElfresh, M; Lee, C; Balhorn, R; White, D

    2003-12-01

    In this white paper, a road map is presented to establish a multiphysics simulation capability for the design and optimization of sensor systems that incorporate nanomaterials and technologies. The Engineering Directorate's solid/fluid mechanics and electromagnetic computer codes will play an important role in both multiscale modeling and integration of required physics issues to achieve a baseline simulation capability. Molecular dynamic simulations performed primarily in the BBRP, CMS and PAT directorates, will provide information for the construction of multiscale models. All of the theoretical developments will require closely coupled experimental work to develop material models and validate simulations. The plan is synergistic and complimentary with the Laboratory's emerging core competency of multiscale modeling. The first application of the multiphysics computer code is the simulation of a ''simple'' biological system (protein recognition utilizing synthesized ligands) that has a broad range of applications including detection of biological threats, presymptomatic detection of illnesses, and drug therapy. While the overall goal is to establish a simulation capability, the near-term work is mainly focused on (1) multiscale modeling, i.e., the development of ''continuum'' representations of nanostructures based on information from molecular dynamics simulations and (2) experiments for model development and validation. A list of LDRDER proposals and ongoing projects that could be coordinated to achieve these near-term objectives and demonstrate the feasibility and utility of a multiphysics simulation capability is given.

  12. Strategies for efficient numerical implementation of hybrid multi-scale agent-based models to describe biological systems

    PubMed Central

    Cilfone, Nicholas A.; Kirschner, Denise E.; Linderman, Jennifer J.

    2015-01-01

    Biologically related processes operate across multiple spatiotemporal scales. For computational modeling methodologies to mimic this biological complexity, individual scale models must be linked in ways that allow for dynamic exchange of information across scales. A powerful methodology is to combine a discrete modeling approach, agent-based models (ABMs), with continuum models to form hybrid models. Hybrid multi-scale ABMs have been used to simulate emergent responses of biological systems. Here, we review two aspects of hybrid multi-scale ABMs: linking individual scale models and efficiently solving the resulting model. We discuss the computational choices associated with aspects of linking individual scale models while simultaneously maintaining model tractability. We demonstrate implementations of existing numerical methods in the context of hybrid multi-scale ABMs. Using an example model describing Mycobacterium tuberculosis infection, we show relative computational speeds of various combinations of numerical methods. Efficient linking and solution of hybrid multi-scale ABMs is key to model portability, modularity, and their use in understanding biological phenomena at a systems level. PMID:26366228

  13. Nanoscale characterization of engineered cementitious composites (ECC)

    SciTech Connect

    Sakulich, Aaron Richard Li, Victor C.

    2011-02-15

    Engineered cementitious composites (ECC) are ultra-ductile fiber-reinforced cementitious composites. The nanoscale chemical and mechanical properties of three ECC formulae (one standard formula, and two containing nanomaterial additives) were studied using nanoindentation, electron microscopy, and energy dispersive spectroscopy. Nanoindentation results highlight the difference in modulus between bulk matrix ({approx} 30 GPa) and matrix/fiber interfacial transition zones as well as between matrix and unreacted fly ash ({approx} 20 GPa). The addition of carbon black or carbon nanotubes produced little variation in moduli when compared to standard M45-ECC. The indents were observed by electron microscopy; no trace of the carbon black particles could be found, but nanotubes, including nanotubes bridging cracks, were easily located in ultrafine cracks near PVA fibers. Elemental analysis failed to show a correlation between modulus and chemical composition, implying that factors such as porosity have more of an effect on mechanical properties than elemental composition.

  14. Multiscale model of the human cardiovascular system: Description of heart failure and comparison of contractility indices.

    PubMed

    Kosta, S; Negroni, J; Lascano, E; Dauby, P C

    2017-02-01

    A multiscale model of the cardiovascular system is presented. Hemodynamics is described by a lumped parameter model, while heart contraction is described at the cellular scale. An electrophysiological model and a mechanical model were coupled and adjusted so that the pressure and volume of both ventricles are linked to the force and length of a half-sarcomere. Particular attention was paid to the extreme values of the sarcomere length, which must keep physiological values. This model is able to reproduce healthy behavior, preload variations experiments, and ventricular failure. It also allows to compare the relevance of standard cardiac contractility indices. This study shows that the theoretical gold standard for assessing cardiac contractility, namely the end-systolic elastance, is actually load-dependent and therefore not a reliable index of cardiac contractility.

  15. Critical exponents of strongly correlated fermion systems from diagrammatic multiscale methods.

    PubMed

    Antipov, Andrey E; Gull, Emanuel; Kirchner, Stefan

    2014-06-06

    Self-consistent dynamical approximations for strongly correlated fermion systems are particularly successful in capturing the dynamical competition of local correlations. In these, the effect of spatially extended degrees of freedom is usually only taken into account in a mean field fashion or as a secondary effect. As a result, critical exponents associated with phase transitions have a mean field character. Here we demonstrate that diagrammatic multiscale methods anchored around local approximations are indeed capable of capturing the non-mean-field nature of the critical point of the lattice model encoded in a nonvanishing anomalous dimension and of correctly describing the transition to mean-field-like behavior as the number of spatial dimensions increases.

  16. Multiscale bloom dynamics from a high frequency autonomous measurement system in the Eastern English Channel

    NASA Astrophysics Data System (ADS)

    Derot, Jonathan; Schmitt, François; Gentilhomme, Valérie

    2014-05-01

    We consider here a dataset from an Eulerian automated system, located on the coastal area of the French side of the English Channel (Boulogne-sur-Mer), called MAREL Carnot, operated by IFREMER (France). This system records more than 15 physico-chemical parameters at 20 minutes intervals, and at the constant depth of -1,5m whatever the tidal range. Our study focuses on the period 2004 to 2011. The objective of this study is to have a better understanding of the bloom fluorescence multiscale dynamics, as regards the coastal area of English Channel and possible influence of temperature on this dynamics. Annual blooms are visible, superposed to multiscale fluctuations. The probability density function (PDF) of the fluorescence time series very nicely obeys a power law with slope -2. The PDF for annual portions obeys also power laws, with slopes which are related to the annual average. Empirical mode decomposition (EMD) is used to study the dynamics and display the power spectrum, which will be linked with these dynamics. EMD method is also used to extract a trend and isolate the blooms from the high frequency dynamics. We show that the high frequency part of the fluorescence dynamics has a very large variance during bloom events, compared to normal conditions. We also show that there is a link between the mean winter temperature and the strength of bloom next spring. These results contribute to statistically characterize the bloom dynamics and extract some possible universal relations. Keywords: English Channel; Autonomous monitoring; Power spectra; EMD method; Probability density functions; Power laws.

  17. A global multiscale mathematical model for the human circulation with emphasis on the venous system.

    PubMed

    Müller, Lucas O; Toro, Eleuterio F

    2014-07-01

    We present a global, closed-loop, multiscale mathematical model for the human circulation including the arterial system, the venous system, the heart, the pulmonary circulation and the microcirculation. A distinctive feature of our model is the detailed description of the venous system, particularly for intracranial and extracranial veins. Medium to large vessels are described by one-dimensional hyperbolic systems while the rest of the components are described by zero-dimensional models represented by differential-algebraic equations. Robust, high-order accurate numerical methodology is implemented for solving the hyperbolic equations, which are adopted from a recent reformulation that includes variable material properties. Because of the large intersubject variability of the venous system, we perform a patient-specific characterization of major veins of the head and neck using MRI data. Computational results are carefully validated using published data for the arterial system and most regions of the venous system. For head and neck veins, validation is carried out through a detailed comparison of simulation results against patient-specific phase-contrast MRI flow quantification data. A merit of our model is its global, closed-loop character; the imposition of highly artificial boundary conditions is avoided. Applications in mind include a vast range of medical conditions. Of particular interest is the study of some neurodegenerative diseases, whose venous haemodynamic connection has recently been identified by medical researchers.

  18. Progression to multi-scale models and the application to food system intervention strategies.

    PubMed

    Gröhn, Yrjö T

    2015-02-01

    The aim of this article is to discuss how the systems science approach can be used to optimize intervention strategies in food animal systems. It advocates the idea that the challenges of maintaining a safe food supply are best addressed by integrating modeling and mathematics with biological studies critical to formulation of public policy to address these challenges. Much information on the biology and epidemiology of food animal systems has been characterized through single-discipline methods, but until now this information has not been thoroughly utilized in a fully integrated manner. The examples are drawn from our current research. The first, explained in depth, uses clinical mastitis to introduce the concept of dynamic programming to optimize management decisions in dairy cows (also introducing the curse of dimensionality problem). In the second example, a compartmental epidemic model for Johne's disease with different intervention strategies is optimized. The goal of the optimization strategy depends on whether there is a relationship between Johne's and Crohn's disease. If so, optimization is based on eradication of infection; if not, it is based on the cow's performance only (i.e., economic optimization, similar to the mastitis example). The third example focuses on food safety to introduce risk assessment using Listeria monocytogenes and Salmonella Typhimurium. The last example, practical interventions to effectively manage antibiotic resistance in beef and dairy cattle systems, introduces meta-population modeling that accounts for bacterial growth not only in the host (cow), but also in the cow's feed, drinking water and the housing environment. Each example stresses the need to progress toward multi-scale modeling. The article ends with examples of multi-scale systems, from food supply systems to Johne's disease. Reducing the consequences of foodborne illnesses (i.e., minimizing disease occurrence and associated costs) can only occur through an

  19. Training Systems Modelers through the Development of a Multi-scale Chagas Disease Risk Model

    NASA Astrophysics Data System (ADS)

    Hanley, J.; Stevens-Goodnight, S.; Kulkarni, S.; Bustamante, D.; Fytilis, N.; Goff, P.; Monroy, C.; Morrissey, L. A.; Orantes, L.; Stevens, L.; Dorn, P.; Lucero, D.; Rios, J.; Rizzo, D. M.

    2012-12-01

    The goal of our NSF-sponsored Division of Behavioral and Cognitive Sciences grant is to create a multidisciplinary approach to develop spatially explicit models of vector-borne disease risk using Chagas disease as our model. Chagas disease is a parasitic disease endemic to Latin America that afflicts an estimated 10 million people. The causative agent (Trypanosoma cruzi) is most commonly transmitted to humans by blood feeding triatomine insect vectors. Our objectives are: (1) advance knowledge on the multiple interacting factors affecting the transmission of Chagas disease, and (2) provide next generation genomic and spatial analysis tools applicable to the study of other vector-borne diseases worldwide. This funding is a collaborative effort between the RSENR (UVM), the School of Engineering (UVM), the Department of Biology (UVM), the Department of Biological Sciences (Loyola (New Orleans)) and the Laboratory of Applied Entomology and Parasitology (Universidad de San Carlos). Throughout this five-year study, multi-educational groups (i.e., high school, undergraduate, graduate, and postdoctoral) will be trained in systems modeling. This systems approach challenges students to incorporate environmental, social, and economic as well as technical aspects and enables modelers to simulate and visualize topics that would either be too expensive, complex or difficult to study directly (Yasar and Landau 2003). We launch this research by developing a set of multi-scale, epidemiological models of Chagas disease risk using STELLA® software v.9.1.3 (isee systems, inc., Lebanon, NH). We use this particular system dynamics software as a starting point because of its simple graphical user interface (e.g., behavior-over-time graphs, stock/flow diagrams, and causal loops). To date, high school and undergraduate students have created a set of multi-scale (i.e., homestead, village, and regional) disease models. Modeling the system at multiple spatial scales forces recognition that

  20. VARIABILITY OF KD VALUES IN CEMENTITIOUS MATERIALS AND SEDIMENTS

    SciTech Connect

    Almond, P.; Kaplan, D.; Shine, E.

    2012-02-02

    Measured distribution coefficients (K{sub d} values) for environmental contaminants provide input data for performance assessments (PA) that evaluate physical and chemical phenomena for release of radionuclides from wasteforms, degradation of engineered components and subsequent transport of radionuclides through environmental media. Research efforts at SRNL to study the effects of formulation and curing variability on the physiochemical properties of the saltstone wasteform produced at the Saltstone Disposal Facility (SDF) are ongoing and provide information for the PA and Saltstone Operations. Furthermore, the range and distribution of plutonium K{sub d} values in soils is not known. Knowledge of these parameters is needed to provide guidance for stochastic modeling in the PA. Under the current SRS liquid waste processing system, supernate from F & H Tank Farm tanks is processed to remove actinides and fission products, resulting in a low-curie Decontaminated Salt Solution (DSS). At the Saltstone Production Facility (SPF), DSS is mixed with premix, comprised of blast furnace slag (BFS), Class F fly ash (FA), and portland cement (OPC) to form a grout mixture. The fresh grout is subsequently placed in SDF vaults where it cures through hydration reactions to produce saltstone, a hardened monolithic waste form. Variation in saltstone composition and cure conditions of grout can affect the saltstone's physiochemical properties. Variations in properties may originate from variables in DSS, premix, and water to premix ratio, grout mixing, placing, and curing conditions including time and temperature (Harbour et al. 2007; Harbour et al. 2009). There are no previous studies reported in the literature regarding the range and distribution of K{sub d} values in cementitious materials. Presently, the Savannah River Site (SRS) estimate ranges and distributions of K{sub d} values based on measurements of K{sub d} values made in sandy SRS sediments (Kaplan 2010). The actual

  1. Multi-Scale Three-Dimensional Variational Data Assimilation System for Coastal Ocean Prediction

    NASA Technical Reports Server (NTRS)

    Li, Zhijin; Chao, Yi; Li, P. Peggy

    2012-01-01

    A multi-scale three-dimensional variational data assimilation system (MS-3DVAR) has been formulated and the associated software system has been developed for improving high-resolution coastal ocean prediction. This system helps improve coastal ocean prediction skill, and has been used in support of operational coastal ocean forecasting systems and field experiments. The system has been developed to improve the capability of data assimilation for assimilating, simultaneously and effectively, sparse vertical profiles and high-resolution remote sensing surface measurements into coastal ocean models, as well as constraining model biases. In this system, the cost function is decomposed into two separate units for the large- and small-scale components, respectively. As such, data assimilation is implemented sequentially from large to small scales, the background error covariance is constructed to be scale-dependent, and a scale-dependent dynamic balance is incorporated. This scheme then allows effective constraining large scales and model bias through assimilating sparse vertical profiles, and small scales through assimilating high-resolution surface measurements. This MS-3DVAR enhances the capability of the traditional 3DVAR for assimilating highly heterogeneously distributed observations, such as along-track satellite altimetry data, and particularly maximizing the extraction of information from limited numbers of vertical profile observations.

  2. Non-cementitious compositions comprising vaterite and methods thereof

    DOEpatents

    Devenney, Martin; Fernandez, Miguel; Morgan, Samuel O.

    2015-09-15

    Non-cementitious compositions and products are provided. The compositions of the invention include a carbonate additive comprising vaterite such as reactive vaterite. Additional aspects of the invention include methods of making and using the non-cementitious compositions and products.

  3. Property investigation of calcium–silicate–hydrate (C–S–H) gel in cementitious composites

    SciTech Connect

    Hu, Chuanlin; Han, Yunge; Gao, Yueyi; Zhang, Yamei; Li, Zongjin

    2014-09-15

    Calcium–silicate–hydrate (C–S–H) gel, the main product of cement hydration, contributes the most to engineering properties of concrete. Hence, the microstructural physical and mechanical properties of C–S–H gel present in cementitious composites were investigated by the coupled nanoindentation and scanning electron microscope analysis. The physical and mechanical properties were linked through the micro-poromechanical approach. Through this study, an insight was provided into the microstructural features of C–S–H gel present in cementitious composites. It is found that C–S–H gel is a multi-scale composite composed of C–S–H solid, pore and intermixtures at the scale of nanoindentation on C–S–H gel, and the physical and mechanical properties of C–S–H gel can be influenced by the porosity and volume fraction of the intermixtures. - Highlights: • A coupled nanoindentation and scanning electron microscope technique was applied. • The physical and mechanical properties were linked by the proposed model. • The porosity and poroelastic parameters were reported for the first time. • The influence of water to cement ratio was studied.

  4. Innovative Structural Materials and Sections with Strain Hardening Cementitious Composites

    NASA Astrophysics Data System (ADS)

    Dey, Vikram

    The motivation of this work is based on development of new construction products with strain hardening cementitious composites (SHCC) geared towards sustainable residential applications. The proposed research has three main objectives: automation of existing manufacturing systems for SHCC laminates; multi-level characterization of mechanical properties of fiber, matrix, interface and composites phases using servo-hydraulic and digital image correlation techniques. Structural behavior of these systems were predicted using ductility based design procedures using classical laminate theory and structural mechanics. SHCC sections are made up of thin sections of matrix with Portland cement based binder and fine aggregates impregnating continuous one-dimensional fibers in individual or bundle form or two/three dimensional woven, bonded or knitted textiles. Traditional fiber reinforced concrete (FRC) use random dispersed chopped fibers in the matrix at a low volume fractions, typically 1-2% to avoid to avoid fiber agglomeration and balling. In conventional FRC, fracture localization occurs immediately after the first crack, resulting in only minor improvement in toughness and tensile strength. However in SHCC systems, distribution of cracking throughout the specimen is facilitated by the fiber bridging mechanism. Influence of material properties of yarn, composition, geometry and weave patterns of textile in the behavior of laminated SHCC skin composites were investigated. Contribution of the cementitious matrix in the early age and long-term performance of laminated composites was studied with supplementary cementitious materials such as fly ash, silica fume, and wollastonite. A closed form model with classical laminate theory and ply discount method, coupled with a damage evolution model was utilized to simulate the non-linear tensile response of these composite materials. A constitutive material model developed earlier in the group was utilized to characterize and

  5. Coarse analysis of multiscale systems: Diffuser flows, charged particle motion, and connections to averaging theory

    NASA Astrophysics Data System (ADS)

    Fung, Jimmy

    We describe a technique for the efficient computation of the dominant-scale dynamics of a fluid system when only a high-fidelity simulation is available. Such a technique is desirable when governing equations for the dominant scales are unavailable, when model reduction is impractical, or when the original high-fidelity computation is expensive. We adopt the coarse analysis framework proposed by I. G. Kevrekidis (Comm. Math. Sci. 2003), where a computational superstructure is designed to use short-time, high-fidelity simulations to extract the dominant features for a multiscale system. We apply this technique to compute the dominant features of the compressible flow through a planar diffuser. We apply the proper orthogonal decomposition to classify the dominant and subdominant scales of diffuser flows. We derive a coarse projective Adams-Bashforth time integration routine and compute averaged diffuser flows. The results include accurate tracking of the dominant-scale dynamics for a range of parameter values for the computational superstructure. These results demonstrate that coarse analysis methods are useful for solving fluid flow problems of a multiscale nature. In order to elucidate the behavior of coarse analysis techniques, we make comparisons to averaging theory. To this end, we derive governing equations for the average motion of charged particles in a magnetic field in a number of different settings. First, we apply a novel procedure, inspired by WKB theory and Whitham averaging, to average the variational principle. The resulting equations are equivalent to the guiding center equations for charged particle motion; this marks an instance where averaging and variational principles commute. Secondly, we apply Lagrangian averaging techniques, previously applied in fluid mechanics, to derive averaged equations. Making comparisons to the WKB/Whitham derivation allows for the necessary closure of the Lagrangian averaging formulation. We also discuss the

  6. Multi-scale features in recent development of enzymic biocatalyst systems.

    PubMed

    Wang, Ping

    2009-02-01

    Functional relation among elements of different size scales in a system is probably a main challenge across the areas of the science of engineering ever since their emergence. Multi-scale time and size correlation for description and prediction of complex systems, however, has been systematically examined only recently with the aid of new computational tools. In the pursuit of efficient and sustainable chemical processing technologies, people have seen a growing emphasis on synthetic biotechnology in recent R&D efforts. In particular, industrial enzyme technologies are attracting enormous attention. Having been traditionally developed for food and detergent applications, industrial enzyme technologies are being re-examined and tested to their limits to keep abreast of the challenges in drug, biochemical, and the emerging biorenewable energy industries. Toward that, enzymes are required to function in non-conventional conditions, such as organic solvents, extreme pH, and temperatures; they also have to compete against alternative chemical technologies in terms of costs and efficiency. Accordingly, enzymic biocatalyst systems are being tackled dynamically at all size levels through efforts ranging from molecular level protein engineering and modification, nanoscale structure fabrication, and microenvironment manipulation to the construction of microchip devices and macroscopic industrial bioreactors and devices. These efforts are probably still on a case-to-case trial basis without much consideration of cross-scale correlations. Discovering, understanding, and controlling of the common features that relate functions of biocatalysts at different size scales may eventually be realized in future.

  7. Study on multi-scale blending initial condition perturbations for a regional ensemble prediction system

    NASA Astrophysics Data System (ADS)

    Zhang, Hanbin; Chen, Jing; Zhi, Xiefei; Wang, Yi; Wang, Yanan

    2015-08-01

    An initial conditions (ICs) perturbation method was developed with the aim to improve an operational regional ensemble prediction system (REPS). Three issues were identified and investigated: (1) the impacts of perturbation scale on the ensemble spread and forecast skill of the REPS; (2) the scale characteristic of the IC perturbations of the REPS; and (3) whether the REPS's skill could be improved by adding large-scale information to the IC perturbations. Numerical experiments were conducted to reveal the impact of perturbation scale on the ensemble spread and forecast skill. The scales of IC perturbations from the REPS and an operational global ensemble prediction system (GEPS) were analyzed. A "multi-scale blending" (MSB) IC perturbation scheme was developed, and the main findings can be summarized as follows: The growth rates of the ensemble spread of the REPS are sensitive to the scale of the IC perturbations; the ensemble forecast skills can benefit from large-scale perturbations; the global ensemble IC perturbations exhibit more power at larger scales, while the regional ensemble IC perturbations contain more power at smaller scales; the MSB method can generate IC perturbations by combining the small-scale component from the REPS and the large-scale component from the GEPS; the energy norm growth of the MSB-generated perturbations can be appropriate at all forecast lead times; and the MSB-based REPS shows higher skill than the original system, as determined by ensemble forecast verification.

  8. Global Positioning System Navigation Above 76,000 km for NASA's Magnetospheric Multiscale Mission

    NASA Technical Reports Server (NTRS)

    Winternitz, Luke B.; Bamford, William A.; Price, Samuel R.; Carpenter, J. Russell; Long, Anne C.; Farahmand, Mitra

    2016-01-01

    NASA's Magnetospheric Multiscale (MMS) mission, launched in March of 2015, consists of a controlled formation of four spin-stabilized spacecraft in similar highly elliptic orbits reaching apogee at radial distances of 12 and 25 Earth radii (RE) in the first and second phases of the mission. Navigation for MMSis achieved independently on-board each spacecraft by processing Global Positioning System (GPS) observables using NASA Goddard Space Flight Center (GSFC)'s Navigator GPS receiver and the Goddard Enhanced Onboard Navigation System (GEONS) extended Kalman filter software. To our knowledge, MMS constitutes, by far, the highest-altitude operational use of GPS to date and represents a high point of over a decade of high-altitude GPS navigation research and development at GSFC. In this paper we will briefly describe past and ongoing high-altitude GPS research efforts at NASA GSFC and elsewhere, provide details on the design of the MMS GPS navigation system, and present on-orbit performance data from the first phase. We extrapolate these results to predict performance in the second phase orbit, and conclude with a discussion of the implications of the MMS results for future high-altitude GPS navigation, which we believe to be broad and far-reaching.

  9. Global Positioning System Navigation Above 76,000 km for NASA's Magnetospheric Multiscale Mission

    NASA Technical Reports Server (NTRS)

    Winternitz, Luke B.; Bamford, William A.; Price, Samuel R.; Carpenter, J. Russell; Long, Anne C.; Farahmand, Mitra

    2016-01-01

    NASA's Magnetospheric Multiscale (MMS) mission, launched in March of 2015, consists of a controlled formation of four spin-stabilized spacecraft in similar highly elliptic orbits reaching apogee at radial distances of 12 and 25 Earth radii (RE) in the first and second phases of the mission. Navigation for MMS is achieved independently on-board each spacecraft by processing Global Positioning System (GPS) observables using NASA Goddard Space Flight Center (GSFC)'s Navigator GPS receiver and the Goddard Enhanced Onboard Navigation System (GEONS) extended Kalman filter software. To our knowledge, MMS constitutes, by far, the highest-altitude operational use of GPS to date and represents a high point of over a decade of high-altitude GPS navigation research and development at GSFC. In this paper we will briefly describe past and ongoing high-altitude GPS research efforts at NASA GSFC and elsewhere, provide details on the design of the MMS GPS navigation system, and present on-orbit performance data from the first phase. We extrapolate these results to predict performance in the second phase orbit, and conclude with a discussion of the implications of the MMS results for future high-altitude GPS navigation, which we believe to be broad and far-reaching.

  10. Tailoring engineered cementitious composites for impact resistance

    SciTech Connect

    Yang, En-Hua; Li, Victor C.

    2012-08-15

    This paper presents results of deliberate tailoring of engineered cementitious composites (ECC) for impact resistance. Microstructure control involving fiber, matrix and fiber/matrix interface was based on steady-state dynamic crack growth analyses accounting for rate dependence of composite phases. Uniaxial tensile stress-strain curves of the resulting impact resistant ECC were experimentally determined for strain rates ranging from 10{sup -5} s{sup -1} to 10{sup -1} s{sup -1}. Low speed drop weight tower test on ECC panels and beams was also conducted. Damage characteristics, load and energy dissipation capacities, and response to repeated impacts, were studied.

  11. Precision Closed-Loop Orbital Maneuvering System Design and Performance for the Magnetospheric Multiscale Formation

    NASA Technical Reports Server (NTRS)

    Chai, Dean J.; Queen, Steven Z.; Placanica, Samuel J.

    2015-01-01

    NASAs Magnetospheric Multiscale (MMS) mission successfully launched on March 13,2015 (UTC) consists of four identically instrumented spin-stabilized observatories that function as a constellation to study magnetic reconnection in space. The need to maintain sufficiently accurate spatial and temporal formation resolution of the observatories must be balanced against the logistical constraints of executing overly-frequent maneuvers on a small fleet of spacecraft. These two considerations make for an extremely challenging maneuver design problem. This paper focuses on the design elements of a 6-DOF spacecraft attitude control and maneuvering system capable of delivering the high-precision adjustments required by the constellation designers specifically, the design, implementation, and on-orbit performance of the closed-loop formation-class maneuvers that include initialization, maintenance, and re-sizing. The maneuvering control system flown on MMS utilizes a micro-gravity resolution accelerometer sampled at a high rate in order to achieve closed-loop velocity tracking of an inertial target with arc-minute directional and millimeter-per second magnitude accuracy. This paper summarizes the techniques used for correcting bias drift, sensor-head offsets, and centripetal aliasing in the acceleration measurements. It also discusses the on-board pre-maneuver calibration and compensation algorithms as well as the implementation of the post-maneuver attitude adjustments.

  12. Simulations of Tornadoes, Tropical Cyclones, MJOs, and QBOs, using GFDL's multi-scale global climate modeling system

    NASA Astrophysics Data System (ADS)

    Lin, Shian-Jiann; Harris, Lucas; Chen, Jan-Huey; Zhao, Ming

    2014-05-01

    A multi-scale High-Resolution Atmosphere Model (HiRAM) is being developed at NOAA/Geophysical Fluid Dynamics Laboratory. The model's dynamical framework is the non-hydrostatic extension of the vertically Lagrangian finite-volume dynamical core (Lin 2004, Monthly Wea. Rev.) constructed on a stretchable (via Schmidt transformation) cubed-sphere grid. Physical parametrizations originally designed for IPCC-type climate predictions are in the process of being modified and made more "scale-aware", in an effort to make the model suitable for multi-scale weather-climate applications, with horizontal resolution ranging from 1 km (near the target high-resolution region) to as low as 400 km (near the antipodal point). One of the main goals of this development is to enable simulation of high impact weather phenomena (such as tornadoes, thunderstorms, category-5 hurricanes) within an IPCC-class climate modeling system previously thought impossible. We will present preliminary results, covering a very wide spectrum of temporal-spatial scales, ranging from simulation of tornado genesis (hours), Madden-Julian Oscillations (intra-seasonal), topical cyclones (seasonal), to Quasi Biennial Oscillations (intra-decadal), using the same global multi-scale modeling system.

  13. Multi-scale hydrogeological and hydrogeophysical approach to monitor vadose zone hydrodynamics of a karst system

    NASA Astrophysics Data System (ADS)

    Watlet, Arnaud; Poulain, Amaël; Van Camp, Michel; Francis, Olivier; Triantafyllou, Antoine; Rochez, Gaëtan; Hallet, Vincent; Kaufmann, Olivier

    2016-04-01

    The vadose zone of karst systems plays an important role on the water dynamics. In particular, temporary perched aquifers can appear in the subsurface due to changes of weather conditions, reduced evapotranspiration and the vertical gradients of porosity and permeability. Although many difficulties are usually encountered when studying karst environments due to their heterogeneities, cave systems offer an outstanding opportunity to investigate vadose zone from the inside. We present a multi-scale study covering two years of hydrogeological and geophysical monitoring of the Lomme Karst System (LKS) located in the Variscan fold-and-thrust belt (Belgium), a region (~ 3000 ha) that shows many karstic networks within Devonian limestone units. Hydrogeological data cover the whole LKS and involve e.g. flows and levels monitoring or tracer tests performed in both vadose and saturated zones. Such data bring valuable information on the hydrological context of the studied area at the catchment scale. Combining those results with geophysical measurements allows validating and imaging them at a smaller scale, with more integrative techniques. Hydrogeophysical measurements are focused on only one cave system of the LKS, at the Rochefort site (~ 40 ha), taking benefit of the Rochefort Cave Laboratory (RCL) infrastructures. In this study, a microgravimetric monitoring and an Electrical Resistivity Tomography (ERT) monitoring are involved. The microgravimetric monitoring consists in a superconducting gravimeter continuously measuring gravity changes at the surface of the RCL and an additional relative gravimeter installed in the underlying cave located 35 meters below the surface. While gravimeters are sensible to changes that occur in both the vadose zone and the saturated zone of the whole cave system, combining their recorded signals allows enhancing vadose zone's gravity changes. Finally, the surface ERT monitoring provide valuable information at the (sub)-meter scale on the

  14. Time-Varying, Multi-Scale Adaptive System Reliability Analysis of Lifeline Infrastructure Networks

    SciTech Connect

    Gearhart, Jared Lee; Kurtz, Nolan Scot

    2014-09-01

    The majority of current societal and economic needs world-wide are met by the existing networked, civil infrastructure. Because the cost of managing such infrastructure is high and increases with time, risk-informed decision making is essential for those with management responsibilities for these systems. To address such concerns, a methodology that accounts for new information, deterioration, component models, component importance, group importance, network reliability, hierarchical structure organization, and efficiency concerns has been developed. This methodology analyzes the use of new information through the lens of adaptive Importance Sampling for structural reliability problems. Deterioration, multi-scale bridge models, and time-variant component importance are investigated for a specific network. Furthermore, both bridge and pipeline networks are studied for group and component importance, as well as for hierarchical structures in the context of specific networks. Efficiency is the primary driver throughout this study. With this risk-informed approach, those responsible for management can address deteriorating infrastructure networks in an organized manner.

  15. Orbital Manuvering System Design and Performance For the Magnetosperic Multiscale Constellation

    NASA Technical Reports Server (NTRS)

    Queen, Steven Z.; Chai, Dean J.; Placanica, Sam

    2013-01-01

    The Magnetospheric Multiscale (MMS) mission, launched on March 13, 2015, is the fourth mission of NASA's Solar Terrestrial Probe program. The MMS mission consists of four identically instrumented observatories that function as a constellation to provide the first definitive study of magnetic reconnection in space. Since it is frequently desirable to isolate electric and magnetic field sensors from stray effects caused by the spacecraft's core-body, the suite of instruments on MMS includes six radial and two axial instrument-booms with deployed lengths ranging from 5-60 meters (see Figure 1). The observatory is spin-stabilized about its positive z-axis with a nominal rate slightly above 3 rev/min (RPM). The spin is also used to maintain tension in the four radial wire-booms. Each observatory's Attitude Control System (ACS) consists of digital sun sensors, star cameras, accelerometers, and mono-propellant hydrazine thrusters-responsible for orbital adjustments, attitude control, and spin adjustments. The sections that follow describe performance requirements, the hardware and algorithms used for 6-DOF estimation, and then similarly for 6-DOF control. The paper concludes with maneuver performance based on both simulated and on-orbit telem.

  16. Molecular systems biology of Sic1 in yeast cell cycle regulation through multiscale modeling.

    PubMed

    Barberis, Matteo

    2012-01-01

    Cell cycle control is highly regulated to guarantee the precise timing of events essential for cell growth, i.e., DNA replication onset and cell division. Failure of this control plays a role in cancer and molecules called cyclin-dependent kinase (Cdk) inhibitors (Ckis) exploit a critical function in cell cycle timing. Here we present a multiscale modeling where experimental and computational studies have been employed to investigate structure, function and temporal dynamics of the Cki Sic1 that regulates cell cycle progression in Saccharomyces cerevisiae. Structural analyses reveal molecular details of the interaction between Sic1 and Cdk/cyclin complexes, and biochemical investigation reveals Sic1 function in analogy to its human counterpart p27(Kip1), whose deregulation leads to failure in timing of kinase activation and, therefore, to cancer. Following these findings, a bottom-up systems biology approach has been developed to characterize modular networks addressing Sic1 regulatory function. Through complementary experimentation and modeling, we suggest a mechanism that underlies Sic1 function in controlling temporal waves of cyclins to ensure correct timing of the phase-specific Cdk activities.

  17. An integrated multiscale river basin observing system in the Heihe River Basin, northwest China

    NASA Astrophysics Data System (ADS)

    Li, X.; Liu, S.; Xiao, Q.; Ma, M.; Jin, R.; Che, T.

    2015-12-01

    Using the watershed as the unit to establish an integrated watershed observing system has been an important trend in integrated eco-hydrologic studies in the past ten years. Thus far, a relatively comprehensive watershed observing system has been established in the Heihe River Basin, northwest China. In addition, two comprehensive remote sensing hydrology experiments have been conducted sequentially in the Heihe River Basin, including the Watershed Allied Telemetry Experimental Research (WATER) (2007-2010) and the Heihe Watershed Allied Telemetry Experimental Research (HiWATER) (2012-2015). Among these two experiments, an important result of WATER has been the generation of some multi-scale, high-quality comprehensive datasets, which have greatly supported the development, improvement and validation of a series of ecological, hydrological and quantitative remote-sensing models. The goal of a breakthrough for solving the "data bottleneck" problem has been achieved. HiWATER was initiated in 2012. This project has established a world-class hydrological and meteorological observation network, a flux measurement matrix and an eco-hydrological wireless sensor network. A set of super high-resolution airborne remote-sensing data has also been obtained. In addition, there has been important progress with regard to the scaling research. Furthermore, the automatic acquisition, transmission, quality control and remote control of the observational data has been realized through the use of wireless sensor network technology. The observation and information systems have been highly integrated, which will provide a solid foundation for establishing a research platform that integrates observation, data management, model simulation, scenario analysis and decision-making support to foster 21st-century watershed science in China.

  18. Modeling ventricular interaction: a multiscale approach from sarcomere mechanics to cardiovascular system hemodynamics.

    PubMed

    Lumens, Joost; Delhaas, Tammo; Kirn, Borut; Arts, Theo

    2008-01-01

    Direct ventricular interaction via the interventricular septum plays an important role in ventricular hemodynamics and mechanics. A large amount of experimental data demonstrates that left and right ventricular pump mechanics influence each other and that septal geometry and motion depend on transmural pressure. We present a lumped model of ventricular mechanics consisting of three wall segments that are coupled on the basis of balance laws stating mechanical equilibrium at the intersection of the three walls. The input consists of left and right ventricular volumes and an estimate of septal wall geometry. Wall segment geometry is expressed as area and curvature and is related to sarcomere extension. With constitutive equations of the sarcomere, myofiber stress is calculated. The force exerted by each wall segment on the intersection, as a result of wall tension, is derived from myofiber stress. Finally, septal geometry and ventricular pressures are solved by achieving balance of forces. We implemented this ventricular module in a lumped model of the closed-loop cardiovascular system (CircAdapt model) The resulting multiscale model enables dynamic simulation of myofiber mechanics, ventricular cavity mechanics, and cardiovascular system hemodynamics. The model was tested by performing simulations with synchronous and asynchronous mechanical activation of the wall segments. The simulated results of ventricular mechanics and hemodynamics were compared with experimental data obtained before and after acute induction of left bundle branch block (LBBB) in dogs. The changes in simulated ventricular mechanics and septal motion as a result of the introduction of mechanical asynchrony were very similar to those measured in the animal experiments. In conclusion, the module presented describes ventricular mechanics including direct ventricular interaction realistically and thereby extends the physiological application range of the CircAdapt model.

  19. Multi-scale dynamical behavior of spatially distributed systems: a deterministic point of view

    NASA Astrophysics Data System (ADS)

    Mangiarotti, S.; Le Jean, F.; Drapeau, L.; Huc, M.

    2015-12-01

    Physical and biophysical systems are spatially distributed systems. Their behavior can be observed or modelled spatially at various resolutions. In this work, a deterministic point of view is adopted to analyze multi-scale behavior taking a set of ordinary differential equation (ODE) as elementary part of the system.To perform analyses, scenes of study are thus generated based on ensembles of identical elementary ODE systems. Without any loss of generality, their dynamics is chosen chaotic in order to ensure sensitivity to initial conditions, that is, one fundamental property of atmosphere under instable conditions [1]. The Rössler system [2] is used for this purpose for both its topological and algebraic simplicity [3,4].Two cases are thus considered: the chaotic oscillators composing the scene of study are taken either independent, or in phase synchronization. Scale behaviors are analyzed considering the scene of study as aggregations (basically obtained by spatially averaging the signal) or as associations (obtained by concatenating the time series). The global modeling technique is used to perform the numerical analyses [5].One important result of this work is that, under phase synchronization, a scene of aggregated dynamics can be approximated by the elementary system composing the scene, but modifying its parameterization [6]. This is shown based on numerical analyses. It is then demonstrated analytically and generalized to a larger class of ODE systems. Preliminary applications to cereal crops observed from satellite are also presented.[1] Lorenz, Deterministic nonperiodic flow. J. Atmos. Sci., 20, 130-141 (1963).[2] Rössler, An equation for continuous chaos, Phys. Lett. A, 57, 397-398 (1976).[3] Gouesbet & Letellier, Global vector-field reconstruction by using a multivariate polynomial L2 approximation on nets, Phys. Rev. E 49, 4955-4972 (1994).[4] Letellier, Roulin & Rössler, Inequivalent topologies of chaos in simple equations, Chaos, Solitons

  20. Recent Enhancements to the Community Multiscale Air Quality Modeling System (CMAQ)

    EPA Science Inventory

    EPA’s Office of Research and Development, Computational Exposure Division held a webinar on January 31, 2017 to present the recent scientific and computational updates made by EPA to the Community Multi-Scale Air Quality Model (CMAQ). Topics covered included: (1) Improveme...

  1. Analysis of Graphite Reinforced Cementitious Composites

    NASA Technical Reports Server (NTRS)

    Vaughan, Robert E.; Gilbert, John A.; Spanyer, Karen (Technical Monitor)

    2001-01-01

    This paper describes analytical methods that can be used to determine the deflections and stresses in highly compliant graphite-reinforced cementitious composites. It is demonstrated that the standard transform section fails to provide accurate results when the elastic modulus ratio exceeds 20. So an alternate approach is formulated by using the rule of mixtures to determine a set of effective material properties for the composite. Tensile tests are conducted on composite samples to verify this approach; and, when the effective material properties are used to characterize the deflections of composite beams subject to pure bending, an excellent agreement is obtained. Laminated composite plate theory is also investigated as a means for analyzing even more complex composites, consisting of multiple graphite layers oriented in different directions. In this case, composite beams are analyzed by incorporating material properties established from tensile tests. Finite element modeling is used to verity the results and, considering the complexity of the samples, a very good agreement is obtained.

  2. Mobile colloid generation induced by a cementitious plume: mineral surface-charge controls on mobilization.

    PubMed

    Li, Dien; Kaplan, Daniel I; Roberts, Kimberly A; Seaman, John C

    2012-03-06

    Cementitious materials are increasingly used as engineered barriers and waste forms for radiological waste disposal. Yet their potential effect on mobile colloid generation is not well-known, especially as it may influence colloid-facilitated contaminant transport. Whereas previous papers have studied the introduction of cement colloids into sediments, this study examined the influence of cement leachate chemistry on the mobilization of colloids from a subsurface sediment collected from the Savannah River Site, USA. A sharp mobile colloid plume formed with the introduction of a cement leachate simulant. Colloid concentrations decreased to background concentrations even though the aqueous chemical conditions (pH and ionic strength) remained unchanged. Mobile colloids were mainly goethite and to a lesser extent kaolinite. The released colloids had negative surface charges and the mean particle sizes ranged primarily from 200 to 470 nm. Inherent mineralogical electrostatic forces appeared to be the controlling colloid removal mechanism in this system. In the background pH of ~6.0, goethite had a positive surface charge, whereas quartz (the dominant mineral in the immobile sediment) and kaolinite had negative surface charges. Goethite acted as a cementing agent, holding kaolinite and itself onto the quartz surfaces due to the electrostatic attraction. Once the pH of the system was elevated, as in the cementitious high pH plume front, the goethite reversed to a negative charge, along with quartz and kaolinite, then goethite and kaolinite colloids were mobilized and a sharp spike in turbidity was observed. Simulating conditions away from the cementitious source, essentially no colloids were mobilized at 1:1000 dilution of the cement leachate or when the leachate pH was ≤ 8. Extreme alkaline pH environments of cementitious leachate may change mineral surface charges, temporarily promoting the formation of mobile colloids.

  3. Entombment Using Cementitious Materials: Design Considerations and International Experience

    SciTech Connect

    Seitz, R.R.

    2002-05-15

    Cementitious materials have physical and chemical properties that are well suited for the requirements of radioactive waste management. Namely, the materials have low permeability and durability that is consistent with the time frame required for short-lived radionuclides to decay. Furthermore, cementitious materials can provide a long-term chemical environment that substantially reduces the mobility of some long-lived radionuclides of concern for decommissioning (e.g., C-14, Ni-63, Ni-59). Because of these properties, cementitious materials are common in low-level radioactive waste disposal facilities throughout the world and are an attractive option for entombment of nuclear facilities. This paper describes design considerations for cementitious barriers in the context of performance over time frames of a few hundreds of years (directed toward short-lived radionuclides) and time frames of thousands of years (directed towards longer-lived radionuclides). The emphasis is on providing a n overview of concepts for entombment that take advantage of the properties of cementitious materials and experience from the design of low-level radioactive waste disposal facilities. A few examples of the previous use of cementitious materials for entombment of decommissioned nuclear facilities and proposals for the use in future decommissioning of nuclear reactors in a few countries are also included to provide global perspective.

  4. Entombment Using Cementitious Materials: Design Considerations and International Experience

    SciTech Connect

    Seitz, Roger Ray

    2002-08-01

    Cementitious materials have physical and chemical properties that are well suited for the requirements of radioactive waste management. Namely, the materials have low permeability and durability that is consistent with the time frame required for short-lived radionuclides to decay. Furthermore, cementitious materials can provide a long-term chemical environment that substantially reduces the mobility of some long-lived radionuclides of concern for decommissioning (e.g., C-14, Ni-63, Ni-59). Because of these properties, cementitious materials are common in low-level radioactive waste disposal facilities throughout the world and are an attractive option for entombment of nuclear facilities. This paper describes design considerations for cementitious barriers in the context of performance over time frames of a few hundreds of years (directed toward short-lived radionuclides) and time frames of thousands of years (directed towards longer-lived radionuclides). The emphasis is on providing an overview of concepts for entombment that take advantage of the properties of cementitious materials and experience from the design of low-level radioactive waste disposal facilities. A few examples of the previous use of cementitious materials for entombment of decommissioned nuclear facilities and proposals for the use in future decommissioning of nuclear reactors in a few countries are also included to provide global perspective.

  5. Competition behaviour of metal uptake in cementitious systems: An XRD and EXAFS investigation of Nd- and Zn-loaded 11 Å tobermorite

    NASA Astrophysics Data System (ADS)

    Vespa, M.; Dähn, R.; Wieland, E.

    Cement-based materials play an important role in multi-barrier concepts developed worldwide for the safe disposal of hazardous and radioactive wastes. Cement is used to condition and stabilize the waste materials and to construct the engineered barrier systems (container, backfill and liner materials) of repositories for radioactive waste. In this study, bulk-X-ray absorption spectroscopy (XAS) was used to investigate the uptake mechanism of Nd on the crystalline C-S-H phase 11 Å tobermorite in the presence of Zn (co-absorbing metal), and vice versa, as potential competitor under strongly alkaline conditions (pH = 12.5-13.3). The Zn and Nd concentration in all samples was 50,000 ppm, whereas the reaction times varied from 1 to 6 months. Extended X-ray absorption fine structure (EXAFS) data of the Nd LIII-edge indicate that the local structural environment of Nd consists of ∼7-8 O atoms at 2.42 Å, ∼7-8 Si at ∼3.67 Å and ∼5-6 Ca at ∼3.8 Å, and that this environment remains unchanged in the presence and absence of Zn. In contrary, Zn K-edge EXAFS data exhibit distinct differences in the presence and absence of Nd as co-absorbing element. Data analysis indicates that Zn is tetrahedrally coordinated (∼4 O at ∼1.96 Å) and the obtained structural data in the simultaneous presence of Nd and Zn are consistent with the formation of mixed Zn surface complexes and Zn bound in the interlayer remaining in these positions also with prolonged reaction times (up to 6 months). However, without the co-absorbing element Nd, strong structural changes in the uptake mechanisms of Zn are observable, e.g., after 3 month reaction time Zn-Zn backscattering pairs can be observed. These findings suggest that Nd has an influence on the incorporation of Zn in the tobermorite structure. In addition, the results of this study indicate that competitive uptake of metal cations with similar sorption behaviour by C-S-H phases can take place, deserving further attention in future

  6. Hydration characteristics and environmental friendly performance of a cementitious material composed of calcium silicate slag.

    PubMed

    Zhang, Na; Li, Hongxu; Zhao, Yazhao; Liu, Xiaoming

    2016-04-05

    Calcium silicate slag is an alkali leaching waste generated during the process of extracting Al2O3 from high-alumina fly ash. In this research, a cementitious material composed of calcium silicate slag was developed, and its mechanical and physical properties, hydration characteristics and environmental friendly performance were investigated. The results show that an optimal design for the cementitious material composed of calcium silicate slag was determined by the specimen CFSC7 containing 30% calcium silicate slag, 5% high-alumina fly ash, 24% blast furnace slag, 35% clinker and 6% FGD gypsum. This blended system yields excellent physical and mechanical properties, confirming the usefulness of CFSC7. The hydration products of CFSC7 are mostly amorphous C-A-S-H gel, rod-like ettringite and hexagonal-sheet Ca(OH)2 with small amount of zeolite-like minerals such as CaAl2Si2O8·4H2O and Na2Al2Si2O8·H2O. As the predominant hydration products, rod-like ettringite and amorphous C-A-S-H gel play a positive role in promoting densification of the paste structure, resulting in strength development of CFSC7 in the early hydration process. The leaching toxicity and radioactivity tests results indicate that the developed cementitious material composed of calcium silicate slag is environmentally acceptable. This study points out a promising direction for the proper utilization of calcium silicate slag in large quantities.

  7. A novel two-dimensional method to measure surface shrinkage in cementitious materials

    SciTech Connect

    Chen, T.C.; Ferraro, C.C.; Yin, W.Q.; Ishee, C.A.; Ifju, P.G.

    2010-05-15

    A novel experimental technique, Cure Reference Method (CRM), was developed for the measurement of surface shrinkage in cementitious materials. The technique combines the replication of diffraction grating on a specimen during the curing process and the use of high-sensitivity moire interferometry. Once demolded, the specimen was stored in an environmental chamber in order to establish specific curing conditions. Measurements were conducted on a daily basis for the duration of 7 days by recording a set of the consecutive phase shifted fringe patterns using the Portable Engineering Moire interferometer II (PEMI II). An automated fringe analysis system was developed and used to obtain displacement and strain information in two dimenzsions. Surface shrinkage behavior in both cement paste and mortar specimens was investigated by the use of the technique under controlled temperature and humidity conditions. Furthermore, an experimental control was developed in an effort to remove the effects of drying shrinkage on cementitious specimens at early ages. This was done in an effort to explore the relative contribution of autogenous shrinkage to the overall shrinkage in cementitious materials.

  8. Attitude Ground System (AGS) For The Magnetospheric Multi-Scale (MMS) Mission

    NASA Technical Reports Server (NTRS)

    Raymond, Juan C.; Sedlak, Joseph E.; Vint, Babak

    2015-01-01

    The Magnetospheric Multiscale (MMS) mission is a Solar-Terrestrial Probe mission consisting of four identically instrumented spin-stabilized spacecraft flying in an adjustable pyramid-like formation around the Earth. The formation of the MMS spacecraft allows for three-dimensional study of the phenomenon of magnetic reconnection, which is the primary objective of the mission. The MMS spacecraft were launched early on March 13, 2015 GMT. Due to the challenging and very constricted attitude and orbit requirements for performing the science, as well as the need to maintain the spacecraft formation, multiple ground functionalities were designed to support the mission. These functionalities were incorporated into a ground system known as the Attitude Ground System (AGS). Various AGS configurations have been used widely to support a variety of three-axis-stabilized and spin-stabilized spacecraft missions within the NASA Goddard Space Flight Center (GSFC). The original MMS operational concept required the AGS to perform highly accurate predictions of the effects of environmental disturbances on the spacecraft orientation and to plan the attitude maneuvers necessary to stay within the science attitude tolerance. The orbit adjustment requirements for formation control drove the need also to perform calibrations that have never been done before in support of NASA GSFC missions. The MMS mission required support analysts to provide fast and accurately calibrated values of the inertia tensor, center of mass, and accelerometer bias for each MMS spacecraft. During early design of the AGS functionalities, a Kalman filter for estimating the attitude, body rates, center of mass, and accelerometer bias, using only star tracker and accelerometer measurements, was heavily analyzed. A set of six distinct filters was evaluated and considered for estimating the spacecraft attitude and body rates using star tracker data only. Four of the six filters are closely related and were compared

  9. Systems-Pharmacology Dissection of Traditional Chinese Medicine Compound Saffron Formula Reveals Multi-scale Treatment Strategy for Cardiovascular Diseases

    PubMed Central

    Liu, Jianling; Mu, Jiexin; Zheng, Chunli; Chen, Xuetong; Guo, Zihu; Huang, Chao; Fu, Yingxue; Tian, Guihua; Shang, Hongcai; Wang, Yonghua

    2016-01-01

    Cardiovascular diseases (CVDs) have been regarding as “the world’s first killer” of human beings in recent years owing to the striking morbidity and mortality, the involved molecular mechanisms are extremely complex and remain unclear. Traditional Chinese medicine (TCM) adheres to the aim of combating complex diseases from an integrative and holistic point of view, which has shown effectiveness in CVDs therapy. However, system-level understanding of such a mechanism of multi-scale treatment strategy for CVDs is still difficult. Here, we developed a system pharmacology approach with the purpose of revealing the underlying molecular mechanisms exemplified by a famous compound saffron formula (CSF) in treating CVDs. First, by systems ADME analysis combined with drug targeting process, 103 potential active components and their corresponding 219 direct targets were retrieved and some key interactions were further experimentally validated. Based on this, the network relationships among active components, targets and diseases were further built to uncover the pharmacological actions of the drug. Finally, a “CVDs pathway” consisted of several regulatory modules was incorporated to dissect the therapeutic effects of CSF in different pathological features-relevant biological processes. All this demonstrates CSF has multi-scale curative activity in regulating CVD-related biological processes, which provides a new potential way for modern medicine in the treatment of complex diseases. PMID:26813334

  10. A multi-scale modeling framework for instabilities of film/substrate systems

    NASA Astrophysics Data System (ADS)

    Xu, Fan; Potier-Ferry, Michel

    2016-01-01

    Spatial pattern formation in stiff thin films on soft substrates is investigated from a multi-scale point of view based on a technique of slowly varying Fourier coefficients. A general macroscopic modeling framework is developed and then a simplified macroscopic model is derived. The model incorporates Asymptotic Numerical Method (ANM) as a robust path-following technique to trace the post-buckling evolution path and to predict secondary bifurcations. The proposed multi-scale finite element framework allows sinusoidal and square checkerboard patterns as well as their bifurcation portraits to be described from a quantitative standpoint. Moreover, it provides an efficient way to compute large-scale instability problems with a significant reduction of computational cost compared to full models.

  11. Multiscale Fluctuation Analysis Revisited

    NASA Astrophysics Data System (ADS)

    Struzik, Zbigniew R.; Kiyono, Ken; Yamamoto, Yoshiharu

    2007-07-01

    Ubiquitous non-Gaussianity of the probability density of (time-series) fluctuations in many real world phenomena has been known and modelled extensively in recent years. Similarly, the analysis of (multi)scaling properties of (fluctuations in) complex systems has become a standard way of addressing unknown complexity. Yet the combined analysis and modelling of multiscale behaviour of probability density — multiscale PDF analysis — has only recently been proposed for the analysis of time series arising in complex systems, such as the cardiac neuro-regulatory system, financial markets or hydrodynamic turbulence. This relatively new technique has helped significantly to expand the previously obtained insights into the phenomena addressed. In particular, it has helped to identify a novel class of scale invariant behaviour of the multiscale PDF in healthy heart rate regulation during daily activity and in a market system undergoing crash dynamics. This kind of invariance reflects invariance of the system under renormalisation and resembles behaviour at criticality of a system undergoing continuous phase transition — indeed in both phenomena, such phase transition behaviour has been revealed. While the precise mechanism underlying invariance of the PDF under system renormalisation of both systems discussed is not to date understood, there is an intimate link between the non-Gaussian PDF characteristics and the persistent invariant correlation structure emerging between fluctuations across scale and time.

  12. REVIEW OF THE GOVERNING EQUATIONS, COMPUTATIONAL ALGORITHMS, AND OTHER COMPONENTS OF THE MODELS-3 COMMUNITY MULTISCALE AIR QUALITY (CMAQ) MODELING SYSTEM

    EPA Science Inventory

    This article describes the governing equations, computational algorithms, and other components entering into the Community Multiscale Air Quality (CMAQ) modeling system. This system has been designed to approach air quality as a whole by including state-of-the-science capabiliti...

  13. Bioaccessibility of nutrients and micronutrients from dispersed food systems: impact of the multiscale bulk and interfacial structures.

    PubMed

    Marze, Sébastien

    2013-01-01

    Many food systems are dispersed systems, that is, they possess at least two immiscible phases. This is generally due to the coexistence of domains with different physicochemical properties separated by many interfaces which control the apparent thermodynamic equilibrium. This feature was and is still largely studied to design pharmaceutical delivery systems. In food science, the recent intensification of in vitro digestion tests to complement the in vivo ones holds promises in the identification of the key parameters controlling the bioaccessibility of nutrients and micronutrients. In this review, we present the developments of in vitro digestion tests for dispersed food systems (mainly emulsions, dispersions and gels). We especially highlight the evidences detailing the roles of the constituting multiscale structures. In a perspective section, we show the potential of structured interfaces to allow controlled bioaccessibility.

  14. Micro- and macroscale coefficients of friction of cementitious materials

    SciTech Connect

    Lomboy, Gilson; Sundararajan, Sriram; Wang, Kejin

    2013-12-15

    Millions of metric tons of cementitious materials are produced, transported and used in construction each year. The ease or difficulty of handling cementitious materials is greatly influenced by the material friction properties. In the present study, the coefficients of friction of cementitious materials were measured at the microscale and macroscale. The materials tested were commercially-available Portland cement, Class C fly ash, and ground granulated blast furnace slag. At the microscale, the coefficient of friction was determined from the interaction forces between cementitious particles using an Atomic Force Microscope. At the macroscale, the coefficient of friction was determined from stresses on bulk cementitious materials under direct shear. The study indicated that the microscale coefficient of friction ranged from 0.020 to 0.059, and the macroscale coefficient of friction ranged from 0.56 to 0.75. The fly ash studied had the highest microscale coefficient of friction and the lowest macroscale coefficient of friction. -- Highlights: •Microscale (interparticle) coefficient of friction (COF) was determined with AFM. •Macroscale (bulk) COF was measured under direct shear. •Fly ash had the highest microscale COF and the lowest macroscale COF. •Portland cement against GGBFS had the lowest microscale COF. •Portland cement against Portland cement had the highest macroscale COF.

  15. Cementitious waste option scoping study report

    SciTech Connect

    Lee, A.E.; Taylor, D.D.

    1998-02-01

    A Settlement Agreement between the Department of Energy (DOE) and the State of Idaho mandates that all high-level radioactive waste (HLW) now stored at the Idaho Chemical Processing Plant (ICPP) on the Idaho National Engineering and Environmental Laboratory (INEEL) will be treated so that it is ready to be moved out of Idaho for disposal by a target date of 2035. This study investigates the nonseparations Cementitious Waste Option (CWO) as a means to achieve this goal. Under this option all liquid sodium-bearing waste (SBW) and existing HLW calcine would be recalcined with sucrose, grouted, canisterized, and interim stored as a mixed-HLW for eventual preparation and shipment off-Site for disposal. The CWO waste would be transported to a Greater Confinement Disposal Facility (GCDF) located in the southwestern desert of the US on the Nevada Test Site (NTS). All transport preparation, shipment, and disposal facility activities are beyond the scope of this study. CWO waste processing, packaging, and interim storage would occur over a 5-year period between 2013 and 2017. Waste transport and disposal would occur during the same time period.

  16. Concrete mixture characterization. Cementitious barriers partnership

    SciTech Connect

    Langton, C.; Protiere, Yannick

    2014-12-01

    This report summarizes the characterization study performed on two concrete mixtures used for radioactive waste storage. Both mixtures were prepared with approximately 425 kg of binder. The testing protocol mostly focused on determining the transport properties of the mixtures; volume of permeable voids (porosity), diffusion coefficients, and water permeability were evaluated. Tests were performed after different curing durations. In order to obtain data on the statistical distribution of transport properties, the measurements after 2 years of curing were performed on 10+ samples. Overall, both mixtures exhibited very low tortuosities and permeabilities, a direct consequence of their low water-to-binder ratio and the use of supplementary cementitious materials. The data generated on 2-year old samples showed that porosity, tortuosity and permeability follow a normal distribution. Chloride ponding tests were also performed on test samples. They showed limited chloride ingress, in line with measured transport properties. These test results also showed that both materials react differently with chloride, a consequence of the differences in the binder chemical compositions.

  17. Land system change and food security: towards multi-scale land system solutions☆

    PubMed Central

    Verburg, Peter H; Mertz, Ole; Erb, Karl-Heinz; Haberl, Helmut; Wu, Wenbin

    2013-01-01

    Land system changes are central to the food security challenge. Land system science can contribute to sustainable solutions by an integrated analysis of land availability and the assessment of the tradeoffs associated with agricultural expansion and land use intensification. A land system perspective requires local studies of production systems to be contextualised in a regional and global context, while global assessments should be confronted with local realities. Understanding of land governance structures will help to support the development of land use policies and tenure systems that assist in designing more sustainable ways of intensification. Novel land systems should be designed that are adapted to the local context and framed within the global socio-ecological system. Such land systems should explicitly account for the role of land governance as a primary driver of land system change and food production. PMID:24143158

  18. Multiscale stochastic simulation algorithm with stochastic partial equilibrium assumption for chemically reacting systems

    SciTech Connect

    Cao Yang . E-mail: ycao@cs.ucsb.edu; Gillespie, Dan . E-mail: GillespieDT@mailaps.org; Petzold, Linda . E-mail: petzold@engineering.ucsb.edu

    2005-07-01

    In this paper, we introduce a multiscale stochastic simulation algorithm (MSSA) which makes use of Gillespie's stochastic simulation algorithm (SSA) together with a new stochastic formulation of the partial equilibrium assumption (PEA). This method is much more efficient than SSA alone. It works even with a very small population of fast species. Implementation details are discussed, and an application to the modeling of the heat shock response of E. Coli is presented which demonstrates the excellent efficiency and accuracy obtained with the new method.

  19. Bioreceptivity evaluation of cementitious materials designed to stimulate biological growth.

    PubMed

    Manso, Sandra; De Muynck, Willem; Segura, Ignacio; Aguado, Antonio; Steppe, Kathy; Boon, Nico; De Belie, Nele

    2014-05-15

    Ordinary Portland cement (OPC), the most used binder in construction, presents some disadvantages in terms of pollution (CO2 emissions) and visual impact. For this reason, green roofs and façades have gain considerable attention in the last decade as a way to integrate nature in cities. These systems, however, suffer from high initial and maintenance costs. An alternative strategy to obtain green facades is the direct natural colonisation of the cementitious construction materials constituting the wall, a phenomenon governed by the bioreceptivity of such material. This work aims at assessing the suitability of magnesium phosphate cement (MPC) materials to allow a rapid natural colonisation taking carbonated OPC samples as a reference material. For that, the aggregate size, the w/c ratio and the amount of cement paste of mortars made of both binders were modified. The assessment of the different bioreceptivities was conducted by means of an accelerated algal fouling test. MPC samples exhibited a faster fouling compared to OPC samples, which could be mainly attributed to the lower pH of the MPC binder. In addition to the binder, the fouling rate was governed by the roughness and the porosity of the material. MPC mortar with moderate porosity and roughness appears to be the most feasible material to be used for the development of green concrete walls.

  20. Development of a multi-scale data assimilation system for model-observation integration and climate model evaluation (Invited)

    NASA Astrophysics Data System (ADS)

    Li, Z.; Liu, Y.; Lin, W.; Vogelmann, A. M.; Feng, S.; Fridlind, A. M.

    2013-12-01

    To improve our understanding and the representation of subgrid processes in climate models, an increasing number of ground-based long-term observing systems have been established. These systems focus on detailed measurements over a domain of a typical climate model grid size. An example is the US DOE Atmospheric Radiation Measurement (ARM) program, which has been collecting data related to radiation, clouds and precipitation at three primary sites, the Southern Great Plains (SGP) of the USA, the North Slope of Alaska, and the Tropical West Pacific, for approximately 20 years. A well-established approach to use ARM-like measurements in climate model evaluation is jointly using the Single Column Model (SCM), Cloud Resolving Models (CRMs), and/or large eddy simulations (LESs). To enhance the effectiveness of this approach, we have developed multi-scale data assimilation (MS-DA) system on top of the NCEP Gridpoint Statistical Interpolation (GSI) System and implemented in the Weather Research and Forecasting (WRF) model at the cloud resolving resolution (WRF-CRM) over the ARM Climate Research Facility's Southern Great Plains (SGP) site. It is demonstrated that the MS-DA effectively assimilate the dense ARM in-situ observations and high-resolution satellite data, thus significantly reducing uncertainties in the WRF CRM simulation. We have used the WRF CRM simulation constrained by the MS-DA to derive multi-scale forcing that is used to drive SCMs, CRMs, and LESs, expand the large scale forcing parameters to hydrometeors that are not provided in the existing continuous forcing product, and characterize dependency of large-scale forcing on domain-size that represents SCM grid-sizes, sub-grid processes, and cloud-regimes.

  1. Thermal conductivity and other properties of cementitious grouts

    SciTech Connect

    Allan, M.

    1998-08-01

    The thermal conductivity and other properties cementitious grouts have been investigated in order to determine suitability of these materials for grouting vertical boreholes used with geothermal heat pumps. The roles of mix variables such as water/cement ratio, sand/cement ratio and superplasticizer dosage were measured. In addition to thermal conductivity, the cementitious grouts were also tested for bleeding, permeability, bond to HDPE pipe, shrinkage, coefficient of thermal expansion, exotherm, durability and environmental impact. This paper summarizes the results for selected grout mixes. Relatively high thermal conductivities were obtained and this leads to reduction in predicted bore length and installation costs. Improvements in shrinkage resistance and bonding were achieved.

  2. THERMAL CONDUCTIVITY AND OTHER PROPERTIES OF CEMENTITIOUS GROUTS

    SciTech Connect

    ALLAN,M.

    1998-05-01

    The thermal conductivity and other properties cementitious grouts have been investigated in order to determine suitability of these materials for grouting vertical boreholes used with geothermal heat pumps. The roles of mix variables such as water/cement ratio, sand/cement ratio and superplasticizer dosage were measured. In addition to thermal conductivity, the cementitious grouts were also tested for bleeding, permeability, bond to HDPE pipe, shrinkage, coefficient of thermal expansion, exotherm, durability and environmental impact. This paper summarizes the results for selected grout mixes. Relatively high thermal conductivities were obtained and this leads to reduction in predicted bore length and installation costs. Improvements in shrinkage resistance and bonding were achieved.

  3. Modeling Complex Biological Flows in Multi-Scale Systems using the APDEC Framework

    SciTech Connect

    Trebotich, D

    2006-06-24

    We have developed advanced numerical algorithms to model biological fluids in multiscale flow environments using the software framework developed under the SciDAC APDEC ISIC. The foundation of our computational effort is an approach for modeling DNA-laden fluids as ''bead-rod'' polymers whose dynamics are fully coupled to an incompressible viscous solvent. The method is capable of modeling short range forces and interactions between particles using soft potentials and rigid constraints. Our methods are based on higher-order finite difference methods in complex geometry with adaptivity, leveraging algorithms and solvers in the APDEC Framework. Our Cartesian grid embedded boundary approach to incompressible viscous flow in irregular geometries has also been interfaced to a fast and accurate level-sets method within the APDEC Framework for extracting surfaces from volume renderings of medical image data and used to simulate cardio-vascular and pulmonary flows in critical anatomies.

  4. Overview of the Multiscale Epidemiologic/Economic Simulation and Analysis (MESA) Decision Support System

    SciTech Connect

    Speck, D E

    2008-04-28

    The Multiscale Epidemiologic/Economic Simulation and Analysis (MESA) Decision Support System (DSS) is the product of investments that began in FY05 by the Department of Homeland Security (DHS) Science and Technology Directorate and continue today with joint funding by both DHS and the US Department of Agriculture (USDA). The DSS consists of a coupled epidemiologic/economic model, a standalone graphical user interface (GUI) that supports both model setup and post-analysis, and a Scenario Bank archive to store all content related to foreign animal disease (FAD) studies. The MESA epi model is an object-oriented, agent-based, stochastic, spatio-temporal simulator that parametrically models FAD outbreaks and response strategies from initial disease introduction to conclusion over local, regional, and national scales. Through its output database, the epi model couples to an economic model that calculates farm-level impacts from animal infections, responsive control strategies and loss of trade. The MESA architecture contains a variety of internal models that implement the major components of the epi simulation, including disease introduction, intra-herd spread, inter-herd spread (direct and indirect), detection, and various control strategies (movement restrictions, culling, vaccination) in a highly configurable and extensible fashion. MESA development was originally focused to support investigations into the economic and agricultural industry impacts associated with Foot-and-Mouth Disease (FMD outbreaks). However, it has been adapted to other FADs such has Highly Pathogenic Avian Influenza (HPAI), Classical Swine Fever (CSF) and Exotic Newcastle Disease (END). The MESA model is highly parameterized and employs an extensible architecture that permits straightforward addition of new component models (e.g., alternative disease spread approaches) when necessary. Since its inception, MESA has been developed with a requirement to enable simulation of the very large scale

  5. Ancient analogues concerning stability and durability of cementitious wasteform

    SciTech Connect

    Jiang, W.; Roy, D.M.

    1994-12-31

    The history of cementitious materials goes back to ancient times. The Greeks and Romans used calcined limestone and later developed pozzolanic cement by grinding together lime and volcanic ash called {open_quotes}pozzolan{close_quotes} which was first found near Port Pozzuoli, Italy. The ancient Chinese used lime-pozzolanic mixes to build the Great Wall. The ancient Egyptians used calcined impure gypsum to build the Great Pyramid of Cheops. The extraordinary stability and durability of these materials has impressed us, when so much dramatically damaged infrastructure restored by using modern portland cement now requires rebuilding. Stability and durability of cementitious materials have attracted intensive research interest and contractors` concerns, as does immobilization of radioactive and hazardous industrial waste in cementitious materials. Nuclear waste pollution of the environment and an acceptable solution for waste management and disposal constitute among the most important public concerns. The analogy of ancient cementitious materials to modern Portland cement could give us some clues to study their stability and durability. This present study examines selected results of studies of ancient building materials from France, Italy, China, and Egypt, combined with knowledge obtained from the behavior of modern portland cement to evaluate the potential for stability and durability of such materials in nuclear waste forms.

  6. Phosphate Ions - Does Exposure Lead to Degradation of Cementitious Materials?

    SciTech Connect

    Naus, Dan J; Mattus, Catherine H; Dole, Leslie Robert

    2008-01-01

    An assessment of the potential effects of phosphate ions on cementitious materials was made through a review of the literature, contacts with concrete research personnel, and conduct of a "bench-scale" laboratory investigation. Results indicate that no harmful interactions occur between phosphate ions and cememtitious materials unless phosphates are present in form of phosphoric acid.

  7. EMAPS: An Efficient Multiscale Approach to Plasma Systems with Non-MHD Scale Effects

    SciTech Connect

    Omelchenko, Yuri A.

    2016-08-08

    we have developed a novel Event-driven Multiscale Asynchronous Parallel Simulation (EMAPS) technology that replaces time stepping with self-adaptive update events. Local calculations are carried out only on an “as needed basis”. EMAPS (i) guarantees accurate and stable processing of physical variables in time accurate simulations, and (ii) eliminates unnecessary computation. Applying EMAPS to the hybrid model has resulted in the development of a unique parallel code, dimension-independent (compile-time-configurable) HYPERS (Hybrid Parallel Event-Resolved Simulator) that scales to hundreds of thousands of parallel processors. HYPERS advances electromagnetic fields and particles asynchronously on time scales determined by local physical laws and mesh properties. To achieve high computational accuracy in complex device geometries, HYPERS employs high-fidelity Cartesian grids with masked conductive cells. The HYPERS model includes multiple ion species, energy and momentum conserving ion-ion collisions, and provides a number of approximations for plasma resistivity and vacuum regions. Both local and periodic boundary conditions are allowed. The HYPERS solver preserves zero divergence of magnetic field. The project has demonstrated HYPERS capabilities on a number of applications of interest to fusion and astrophysical plasma physics applications listed below. 1. Theta-pinch formation of FRCs The formation, spontaneous spin-up, and stability of theta-pinch formed field-reversed configurations have been studied self-consistently in 3D. The end-to-end hybrid simulations reveal poloidal profiles of implosion-driven fast toroidal plasma rotation and demonstrate three discharge regimes as a function of experimental parameters: the decaying stable configuration, the tilt unstable configuration, and the nonlinear evolution of a fast growing tearing mode. 2. FRC collisions with magnetic mirrors Interactions of fast plasma streams and objects with magnetic obstacles (dipoles

  8. The Expanded Capabilities Of The Cementitious Barriers Partnership Software Toolbox Version 2.0 - 14331

    SciTech Connect

    Burns, Heather; Flach, Greg; Smith, Frank; Langton, Christine; Brown, Kevin; Kosson, David; Samson, Eric; Mallick, Pramod

    2014-01-10

    The Cementitious Barriers Partnership (CBP) Project is a multi-disciplinary, multi-institutional collaboration supported by the U.S. Department of Energy (US DOE) Office of Tank Waste Management. The CBP program has developed a set of integrated tools (based on state-of-the-art models and leaching test methods) that help improve understanding and predictions of the long-term structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. The CBP Software Toolbox – “Version 1.0” was released early in FY2013 and was used to support DOE-EM performance assessments in evaluating various degradation mechanisms that included sulfate attack, carbonation and constituent leaching. The sulfate attack analysis predicted the extent and damage that sulfate ingress will have on concrete vaults over extended time (i.e., > 1000 years) and the carbonation analysis provided concrete degradation predictions from rebar corrosion. The new release “Version 2.0” includes upgraded carbonation software and a new software module to evaluate degradation due to chloride attack. Also included in the newer version are a dual regime module allowing evaluation of contaminant release in two regimes – both fractured and un-fractured. The integrated software package has also been upgraded with new plotting capabilities and many other features that increase the “user-friendliness” of the package. Experimental work has been generated to provide data to calibrate the models to improve the credibility of the analysis and reduce the uncertainty. Tools selected for and developed under this program have been used to evaluate and predict the behavior of cementitious barriers used in near-surface engineered waste disposal systems for periods of performance up to or longer than 100 years for operating facilities and longer than 1000 years for waste disposal. The CBP Software Toolbox is and will continue to produce tangible benefits to the working DOE

  9. Quantifying moisture transport in cementitious materials using neutron radiography

    NASA Astrophysics Data System (ADS)

    Lucero, Catherine L.

    A portion of the concrete pavements in the US have recently been observed to have premature joint deterioration. This damage is caused in part by the ingress of fluids, like water, salt water, or deicing salts. The ingress of these fluids can damage concrete when they freeze and expand or can react with the cementitious matrix causing damage. To determine the quality of concrete for assessing potential service life it is often necessary to measure the rate of fluid ingress, or sorptivity. Neutron imaging is a powerful method for quantifying fluid penetration since it can describe where water has penetrated, how quickly it has penetrated and the volume of water in the concrete or mortar. Neutrons are sensitive to light atoms such as hydrogen and thus clearly detect water at high spatial and temporal resolution. It can be used to detect small changes in moisture content and is ideal for monitoring wetting and drying in mortar exposed to various fluids. This study aimed at developing a method to accurately estimate moisture content in mortar. The common practice is to image the material dry as a reference before exposing to fluid and normalizing subsequent images to the reference. The volume of water can then be computed using the Beer-Lambert law. This method can be limiting because it requires exact image alignment between the reference image and all subsequent images. A model of neutron attenuation in a multi-phase cementitious composite was developed to be used in cases where a reference image is not available. The attenuation coefficients for water, un-hydrated cement, and sand were directly calculated from the neutron images. The attenuation coefficient for the hydration products was then back-calculated. The model can estimate the degree of saturation in a mortar with known mixture proportions without using a reference image for calculation. Absorption in mortars exposed to various fluids (i.e., deionized water and calcium chloride solutions) were investigated

  10. Method for the production of cementitious compositions and aggregate derivatives from said compositions, and cementitious compositions and aggregates produced thereby

    DOEpatents

    Minnick, L. John

    1983-01-01

    The present invention relates to a method for preparing synthetic shaped cementitious compositions having high quality even without the addition of high energy binders, such as portland cement, through the use of the spent residue from a fluidized combustion bed of the type wherein limestone particles are suspended in a fluidized medium and sulfur oxides are captured, and pulverized coal fly ash.

  11. RC beams shear-strengthened with fabric-reinforced-cementitious-matrix (FRCM) composite

    NASA Astrophysics Data System (ADS)

    Loreto, Giovanni; Babaeidarabad, Saman; Leardini, Lorenzo; Nanni, Antonio

    2015-12-01

    The interest in retrofit/rehabilitation of existing concrete structures has increased due to degradation and/or introduction of more stringent design requirements. Among the externally-bonded strengthening systems fiber-reinforced polymers is the most widely known technology. Despite its effectiveness as a material system, the presence of an organic binder has some drawbacks that could be addressed by using in its place a cementitious binder as in fabric-reinforced cementitious matrix (FRCM) systems. The purpose of this paper is to evaluate the behavior of reinforced concrete (RC) beams strengthened in shear with U-wraps made of FRCM. An extensive experimental program was undertaken in order to understand and characterize this composite when used as a strengthening system. The laboratory results demonstrate the technical viability of FRCM for shear strengthening of RC beams. Based on the experimental and analytical results, FRCM increases shear strength but not proportionally to the number of fabric plies installed. On the other hand, FRCM failure modes are related with a high consistency to the amount of external reinforcement applied. Design considerations based on the algorithms proposed by ACI guidelines are also provided.

  12. Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective

    PubMed Central

    2016-01-01

    Electric energy storage systems such as batteries can significantly impact society in a variety of ways, including facilitating the widespread deployment of portable electronic devices, enabling the use of renewable energy generation for local off grid situations and providing the basis of highly efficient power grids integrated with energy production, large stationary batteries, and the excess capacity from electric vehicles. A critical challenge for electric energy storage is understanding the basic science associated with the gap between the usable output of energy storage systems and their theoretical energy contents. The goal of overcoming this inefficiency is to achieve more useful work (w) and minimize the generation of waste heat (q). Minimization of inefficiency can be approached at the macro level, where bulk parameters are identified and manipulated, with optimization as an ultimate goal. However, such a strategy may not provide insight toward the complexities of electric energy storage, especially the inherent heterogeneity of ion and electron flux contributing to the local resistances at numerous interfaces found at several scale lengths within a battery. Thus, the ability to predict and ultimately tune these complex systems to specific applications, both current and future, demands not just parametrization at the bulk scale but rather specific experimentation and understanding over multiple length scales within the same battery system, from the molecular scale to the mesoscale. Herein, we provide a case study examining the insights and implications from multiscale investigations of a prospective battery material, Fe3O4. PMID:27413781

  13. Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective.

    PubMed

    Abraham, Alyson; Housel, Lisa M; Lininger, Christianna N; Bock, David C; Jou, Jeffrey; Wang, Feng; West, Alan C; Marschilok, Amy C; Takeuchi, Kenneth J; Takeuchi, Esther S

    2016-06-22

    Electric energy storage systems such as batteries can significantly impact society in a variety of ways, including facilitating the widespread deployment of portable electronic devices, enabling the use of renewable energy generation for local off grid situations and providing the basis of highly efficient power grids integrated with energy production, large stationary batteries, and the excess capacity from electric vehicles. A critical challenge for electric energy storage is understanding the basic science associated with the gap between the usable output of energy storage systems and their theoretical energy contents. The goal of overcoming this inefficiency is to achieve more useful work (w) and minimize the generation of waste heat (q). Minimization of inefficiency can be approached at the macro level, where bulk parameters are identified and manipulated, with optimization as an ultimate goal. However, such a strategy may not provide insight toward the complexities of electric energy storage, especially the inherent heterogeneity of ion and electron flux contributing to the local resistances at numerous interfaces found at several scale lengths within a battery. Thus, the ability to predict and ultimately tune these complex systems to specific applications, both current and future, demands not just parametrization at the bulk scale but rather specific experimentation and understanding over multiple length scales within the same battery system, from the molecular scale to the mesoscale. Herein, we provide a case study examining the insights and implications from multiscale investigations of a prospective battery material, Fe3O4.

  14. Cementitious Barriers Partnership FY2013 End-Year Report

    SciTech Connect

    Flach, G. P.; Langton, C. A.; Burns, H. H.; Smith, F. G.; Kosson, D. S.; Brown, K. G.; Samson, E.; Meeussen, J. C.L.; van der Sloot, H. A.; Garboczi, E. J.

    2013-11-01

    In FY2013, the Cementitious Barriers Partnership (CBP) demonstrated continued tangible progress toward fulfilling the objective of developing a set of software tools to improve understanding and prediction of the long-term structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. In November 2012, the CBP released “Version 1.0” of the CBP Software Toolbox, a suite of software for simulating reactive transport in cementitious materials and important degradation phenomena. In addition, the CBP completed development of new software for the “Version 2.0” Toolbox to be released in early FY2014 and demonstrated use of the Version 1.0 Toolbox on DOE applications. The current primary software components in both Versions 1.0 and 2.0 are LeachXS/ORCHESTRA, STADIUM, and a GoldSim interface for probabilistic analysis of selected degradation scenarios. The CBP Software Toolbox Version 1.0 supports analysis of external sulfate attack (including damage mechanics), carbonation, and primary constituent leaching. Version 2.0 includes the additional analysis of chloride attack and dual regime flow and contaminant migration in fractured and non-fractured cementitious material. The LeachXS component embodies an extensive material property measurements database along with chemical speciation and reactive mass transport simulation cases with emphasis on leaching of major, trace and radionuclide constituents from cementitious materials used in DOE facilities, such as Saltstone (Savannah River) and Cast Stone (Hanford), tank closure grouts, and barrier concretes. STADIUM focuses on the physical and structural service life of materials and components based on chemical speciation and reactive mass transport of major cement constituents and aggressive species (e.g., chloride, sulfate, etc.). THAMES is a planned future CBP Toolbox component focused on simulation of the microstructure of cementitious materials and calculation of resultant

  15. A Multi-scale Modeling System: Developments, Applications and Critical Issues

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo; Chern, Jiundar; Atlas, Robert; Randall, David; Lin, Xin; Khairoutdinov, Marat; Li, Jui-Lin; Waliser, Duane E.; Hou, Arthur; Peters-Lidard, Christa; Lau, William; Simpson, Joanne

    2006-01-01

    A multi-scale modeling framework (MMF), which replaces the conventional cloud parameterizations with a cloud-resolving model (CRM) in each grid column of a GCM, constitutes a new and promising approach. The MMF can provide for global coverage and two-way interactions between the CRMs and their parent GCM. The GCM allows global coverage and the CRM allows explicit simulation of cloud processes and their interactions with radiation and surface processes. A new MMF has been developed that is based the Goddard finite volume GCM (fvGCM) and the Goddard Cumulus Ensemble (GCE) model. This Goddard MMF produces many features that are similar to another MMF that was developed at Colorado State University (CSU), such as an improved .surface precipitation pattern, better cloudiness, improved diurnal variability over both oceans and continents, and a stronger, propagating Madden-Julian oscillation (MJO) compared to their parent GCMs using conventional cloud parameterizations. Both MMFs also produce a precipitation bias in the western Pacific during Northern Hemisphere summer. However, there are also notable differences between two MMFs. For example, the CSU MMF simulates less rainfall over land than its parent GCM. This is why the CSU MMF simulated less overall global rainfall than its parent GCM. The Goddard MMF overestimates global rainfall because of its oceanic component. Some critical issues associated with the Goddard MMF are presented in this paper.

  16. Multi-scale models of grassland passerine abundance in a fragmented system in Wisconsin

    USGS Publications Warehouse

    Renfrew, R.B.; Ribic, C.A.

    2008-01-01

    Fragmentation of grasslands has been implicated in grassland bird population declines. Multi-scale models are being increasingly used to assess potential factors that influence grassland bird presence, abundance, and productivity. However, studies rarely assess fragmentation metrics, and seldom evaluate more than two scales or interactions among scales. We evaluated the relative importance of characteristics at multiple scales to patterns in relative abundance of Savannah Sparrow (Passerculus sandwichensis), Grasshopper Sparrow (Ammodramus savannarum), Eastern Meadowlark (Sturnella magna), and Bobolink (Dolichonyx oryzivorus). We surveyed birds in 74 southwestern Wisconsin pastures from 1997 to 1999 and compared models with explanatory variables from multiple scales: within-patch vegetation structure (microhabitat), patch (macrohabitat), and three landscape extents. We also examined interactions between macrohabitat and landscape factors. Core area of pastures was an important predictor of relative abundance, and composition of the landscape was more important than configuration. Relative abundance was frequently higher in pastures with more core area and in landscapes with more grassland and less wooded area. The direction and strength of the effect of core pasture size on relative abundance changed depending on amount of wooded area in the landscape. Relative abundance of grassland birds was associated with landscape variables more frequently at the 1200-m scale than at smaller scales. To develop better predictive models, parameters at multiple scales and their interactive effects should be included, and results should be evaluated in the context of microhabitat variability, landscape composition, and fragmentation in the study area. ?? 2007 Springer Science+Business Media B.V.

  17. LONG-TERM TECHNETIUM INTERACTIONS WITH REDUCING CEMENTITIOUS MATERIALS

    SciTech Connect

    Kaplan, D.; Lilley, M.; Almond, P.; Powell, B.

    2011-03-15

    Technetium is among the key risk drivers at the Saltstone Facility. The way that it is immobilized in this cementitious waste form is by converting its highly mobile Tc(VII) form to a much less mobile Tc(IV) form through reduction by the cement's blast furnace slag. This report includes a review of published data and experimental results dealing with Tc leaching from Portland cement waste forms. The objectives for the literature study were to document previous reports of Tc interactions with slag-containing cementitious materials. The objectives for the laboratory study were to measure Tc-saltstone Kd values under reducing conditions. From the literature it was concluded: (1) Spectroscopic evidence showed that when Tc(IV) in a slag-cement was exposed to an oxidizing environment, it will convert to the more mobile Tc(VII) species within a short time frame, 2.5 years. (2) SRS saltstone will reduce Tc(VII) in the absence of NaS or sodium dithionite in a reducing atmosphere. (3) Only trace concentrations of atmospheric oxygen (30 to 60 ppm O{sub 2}; Eh 120 mV) at the high pH levels of cementitious systems is required to maintain Tc as Tc(VII). (4) Experimental conditions must be responsible for wide variability of measured K{sub d} values, such that they are either very low, {approx}1 mL/g, or they are very high {approx}1000 mL/g, suggesting that Tc(VII) or Tc(IV) dominate the systems. Much of this variability appears to be the result of experimental conditions, especially direct controls of oxygen contact with the sample. (5) A field study conducted at SRS in the 1980s indicated that a slag-saltstone immobilized Tc for 2.5 years. Below background concentrations of Tc leached out of the slag-containing saltstone, whereas Tc leached out of the slag-free saltstone at the rate of nitrate loss. One possible explanation for the immobilization of Tc in this study was that the slag-saltstone maintained reducing conditions within the core of the 55-gallon sample, whereas in

  18. The NASA-Goddard Multi-Scale Modeling Framework - Land Information System: Global Land/atmosphere Interaction with Resolved Convection

    NASA Technical Reports Server (NTRS)

    Mohr, Karen Irene; Tao, Wei-Kuo; Chern, Jiun-Dar; Kumar, Sujay V.; Peters-Lidard, Christa D.

    2013-01-01

    The present generation of general circulation models (GCM) use parameterized cumulus schemes and run at hydrostatic grid resolutions. To improve the representation of cloud-scale moist processes and landeatmosphere interactions, a global, Multi-scale Modeling Framework (MMF) coupled to the Land Information System (LIS) has been developed at NASA-Goddard Space Flight Center. The MMFeLIS has three components, a finite-volume (fv) GCM (Goddard Earth Observing System Ver. 4, GEOS-4), a 2D cloud-resolving model (Goddard Cumulus Ensemble, GCE), and the LIS, representing the large-scale atmospheric circulation, cloud processes, and land surface processes, respectively. The non-hydrostatic GCE model replaces the single-column cumulus parameterization of fvGCM. The model grid is composed of an array of fvGCM gridcells each with a series of embedded GCE models. A horizontal coupling strategy, GCE4fvGCM4Coupler4LIS, offered significant computational efficiency, with the scalability and I/O capabilities of LIS permitting landeatmosphere interactions at cloud-scale. Global simulations of 2007e2008 and comparisons to observations and reanalysis products were conducted. Using two different versions of the same land surface model but the same initial conditions, divergence in regional, synoptic-scale surface pressure patterns emerged within two weeks. The sensitivity of largescale circulations to land surface model physics revealed significant functional value to using a scalable, multi-model land surface modeling system in global weather and climate prediction.

  19. A Multi-Scale Model of the Circulatory System for the Study of Left Ventricular Assist Devices

    NASA Astrophysics Data System (ADS)

    Gohean, J. R.; Moser, R. D.; Bazilevs, Y.; Hughes, T. J. R.

    2006-11-01

    A computer model of the cardiovascular system has been developed to study the hemodynamic effects of a non-pulsatile axial flow left ventricular assist device (LVAD). The model is multi-scale and consists of a distributed quasi-one-dimensional arterial tree, based on integrated Navier-Stokes with a pressure/area state equation representing the compliance of the arteries; and lumped parameter models for the systemic return, pulmonary circulation, coronary circulation, and heart. Physiologically consistent aortic pressure and flow histories have been obtained by including a dynamic aortic valve model that allows back-flow by representing leaflet motion. In addition, a three-dimensional finite element model of the aorta with nonlinear elastic arterial walls can be integrated with the quasi-one-dimensional and lumped parameter models, with the lower fidelity models providing boundary conditions for the detailed model. The three dimensional model allows investigation of the detailed flow characteristics induced by the LVAD. The effect of an LVAD and its implant configuration on the hemodynamics of the cardiovascular system and coronary perfusion are studied for various patient conditions and levels of assist.

  20. A Novel Method to Verify Multilevel Computational Models of Biological Systems Using Multiscale Spatio-Temporal Meta Model Checking

    PubMed Central

    Gilbert, David

    2016-01-01

    Insights gained from multilevel computational models of biological systems can be translated into real-life applications only if the model correctness has been verified first. One of the most frequently employed in silico techniques for computational model verification is model checking. Traditional model checking approaches only consider the evolution of numeric values, such as concentrations, over time and are appropriate for computational models of small scale systems (e.g. intracellular networks). However for gaining a systems level understanding of how biological organisms function it is essential to consider more complex large scale biological systems (e.g. organs). Verifying computational models of such systems requires capturing both how numeric values and properties of (emergent) spatial structures (e.g. area of multicellular population) change over time and across multiple levels of organization, which are not considered by existing model checking approaches. To address this limitation we have developed a novel approximate probabilistic multiscale spatio-temporal meta model checking methodology for verifying multilevel computational models relative to specifications describing the desired/expected system behaviour. The methodology is generic and supports computational models encoded using various high-level modelling formalisms because it is defined relative to time series data and not the models used to generate it. In addition, the methodology can be automatically adapted to case study specific types of spatial structures and properties using the spatio-temporal meta model checking concept. To automate the computational model verification process we have implemented the model checking approach in the software tool Mule (http://mule.modelchecking.org). Its applicability is illustrated against four systems biology computational models previously published in the literature encoding the rat cardiovascular system dynamics, the uterine contractions of labour

  1. A Novel Method to Verify Multilevel Computational Models of Biological Systems Using Multiscale Spatio-Temporal Meta Model Checking.

    PubMed

    Pârvu, Ovidiu; Gilbert, David

    2016-01-01

    Insights gained from multilevel computational models of biological systems can be translated into real-life applications only if the model correctness has been verified first. One of the most frequently employed in silico techniques for computational model verification is model checking. Traditional model checking approaches only consider the evolution of numeric values, such as concentrations, over time and are appropriate for computational models of small scale systems (e.g. intracellular networks). However for gaining a systems level understanding of how biological organisms function it is essential to consider more complex large scale biological systems (e.g. organs). Verifying computational models of such systems requires capturing both how numeric values and properties of (emergent) spatial structures (e.g. area of multicellular population) change over time and across multiple levels of organization, which are not considered by existing model checking approaches. To address this limitation we have developed a novel approximate probabilistic multiscale spatio-temporal meta model checking methodology for verifying multilevel computational models relative to specifications describing the desired/expected system behaviour. The methodology is generic and supports computational models encoded using various high-level modelling formalisms because it is defined relative to time series data and not the models used to generate it. In addition, the methodology can be automatically adapted to case study specific types of spatial structures and properties using the spatio-temporal meta model checking concept. To automate the computational model verification process we have implemented the model checking approach in the software tool Mule (http://mule.modelchecking.org). Its applicability is illustrated against four systems biology computational models previously published in the literature encoding the rat cardiovascular system dynamics, the uterine contractions of labour

  2. Towards a Multiscale Approach to Cybersecurity Modeling

    SciTech Connect

    Hogan, Emilie A.; Hui, Peter SY; Choudhury, Sutanay; Halappanavar, Mahantesh; Oler, Kiri J.; Joslyn, Cliff A.

    2013-11-12

    We propose a multiscale approach to modeling cyber networks, with the goal of capturing a view of the network and overall situational awareness with respect to a few key properties--- connectivity, distance, and centrality--- for a system under an active attack. We focus on theoretical and algorithmic foundations of multiscale graphs, coming from an algorithmic perspective, with the goal of modeling cyber system defense as a specific use case scenario. We first define a notion of \\emph{multiscale} graphs, in contrast with their well-studied single-scale counterparts. We develop multiscale analogs of paths and distance metrics. As a simple, motivating example of a common metric, we present a multiscale analog of the all-pairs shortest-path problem, along with a multiscale analog of a well-known algorithm which solves it. From a cyber defense perspective, this metric might be used to model the distance from an attacker's position in the network to a sensitive machine. In addition, we investigate probabilistic models of connectivity. These models exploit the hierarchy to quantify the likelihood that sensitive targets might be reachable from compromised nodes. We believe that our novel multiscale approach to modeling cyber-physical systems will advance several aspects of cyber defense, specifically allowing for a more efficient and agile approach to defending these systems.

  3. Cementitious Grout for Closing SRS High Level Waste Tanks - 12315

    SciTech Connect

    Langton, C.A.; Stefanko, D.B.; Burns, H.H.; Waymer, J.; Mhyre, W.B.; Herbert, J.E.; Jolly, J.C. Jr.

    2012-07-01

    In 1997, the first two United States Department of Energy (US DOE) high level waste tanks (Tanks 17-F and 20-F: Type IV, single shell tanks) were taken out of service (permanently closed) at the Savannah River Site (SRS). In 2012, the DOE plans to remove from service two additional Savannah River Site (SRS) Type IV high-level waste tanks, Tanks 18-F and 19-F. These tanks were constructed in the late 1950's and received low-heat waste and do not contain cooling coils. Operational closure of Tanks 18-F and 19-F is intended to be consistent with the applicable requirements of the Resource Conservation and Recovery Act (RCRA) and the Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) and will be performed in accordance with South Carolina Department of Health and Environmental Control (SCDHEC). The closure will physically stabilize two 4.92E+04 cubic meter (1.3 E+06 gallon) carbon steel tanks and isolate and stabilize any residual contaminants left in the tanks. Ancillary equipment abandoned in the tanks will also be filled to the extent practical. A Performance Assessment (PA) has been developed to assess the long-term fate and transport of residual contamination in the environment resulting from the operational closure of the F-Area Tank Farm (FTF) waste tanks. Next generation flowable, zero-bleed cementitious grouts were designed, tested, and specified for closing Tanks 18-F and 19-F and for filling the abandoned equipment. Fill requirements were developed for both the tank and equipment grouts. All grout formulations were required to be alkaline with a pH of 12.4 and to be chemically reducing with a reduction potential (Eh) of -200 to -400. Grouts with this chemistry stabilize potential contaminants of concern. This was achieved by including Portland cement and Grade 100 slag in the mixes, respectively. Ingredients and proportions of cementitious reagents were selected and adjusted to support the mass placement strategy developed by

  4. Precision Closed-Loop Orbital Maneuvering System Design and Performance for the Magnetospheric Multi-Scale Mission (MMS) Formation

    NASA Technical Reports Server (NTRS)

    Chai, Dean; Queen, Steve; Placanica, Sam

    2015-01-01

    NASA's Magnetospheric Multi-Scale (MMS) mission successfully launched on March 13, 2015 (UTC) consists of four identically instrumented spin-stabilized observatories that function as a constellation to study magnetic reconnection in space. The need to maintain sufficiently accurate spatial and temporal formation resolution of the observatories must be balanced against the logistical constraints of executing overly-frequent maneuvers on a small fleet of spacecraft. These two considerations make for an extremely challenging maneuver design problem. This paper focuses on the design elements of a 6-DOF spacecraft attitude control and maneuvering system capable of delivering the high-precision adjustments required by the constellation designers---specifically, the design, implementation, and on-orbit performance of the closed-loop formation-class maneuvers that include initialization, maintenance, and re-sizing. The maneuvering control system flown on MMS utilizes a micro-gravity resolution accelerometer sampled at a high rate in order to achieve closed-loop velocity tracking of an inertial target with arc-minute directional and millimeter-per-second magnitude accuracy. This paper summarizes the techniques used for correcting bias drift, sensor-head offsets, and centripetal aliasing in the acceleration measurements. It also discusses the on-board pre-maneuver calibration and compensation algorithms as well as the implementation of the post-maneuver attitude adjustments.

  5. Cementitious binder from fly ash and other industrial wastes

    SciTech Connect

    Singh, M.; Garg, M.

    1999-03-01

    In this paper, investigations were undertaken to formulate cementitious binder by judicious blending of fly ash with Portland cement as well as by admixing fly ash with calcined phosphogypsum, fluorogypsum, lime sludge, and chemical activators of different finenesses. The effect of addition of calcined clay in these types of binders was studied. Data showed that cementitious binders of high compressive strength and water retentivity can be produced. The strength of masonry mortars increased with the addition of chemical activators. The strength development of binders takes place through formation of ettringite. C-S-H, and C{sub 4}AH{sub 13}. The binders are eminently suitable for partial replacement (up to 25%) of the cement in concrete without any detrimental affect on the strength. The results showed that fly ash can be used in the range from 45% to 70% in formulating these binders along with other industrial wastes to help in mitigating environmental pollution.

  6. Multiscale reactive molecular dynamics

    NASA Astrophysics Data System (ADS)

    Knight, Chris; Lindberg, Gerrick E.; Voth, Gregory A.

    2012-12-01

    Many processes important to chemistry, materials science, and biology cannot be described without considering electronic and nuclear-level dynamics and their coupling to slower, cooperative motions of the system. These inherently multiscale problems require computationally efficient and accurate methods to converge statistical properties. In this paper, a method is presented that uses data directly from condensed phase ab initio simulations to develop reactive molecular dynamics models that do not require predefined empirical functions. Instead, the interactions used in the reactive model are expressed as linear combinations of interpolating functions that are optimized by using a linear least-squares algorithm. One notable benefit of the procedure outlined here is the capability to minimize the number of parameters requiring nonlinear optimization. The method presented can be generally applied to multiscale problems and is demonstrated by generating reactive models for the hydrated excess proton and hydroxide ion based directly on condensed phase ab initio molecular dynamics simulations. The resulting models faithfully reproduce the water-ion structural properties and diffusion constants from the ab initio simulations. Additionally, the free energy profiles for proton transfer, which is sensitive to the structural diffusion of both ions in water, are reproduced. The high fidelity of these models to ab initio simulations will permit accurate modeling of general chemical reactions in condensed phase systems with computational efficiency orders of magnitudes greater than currently possible with ab initio simulation methods, thus facilitating a proper statistical sampling of the coupling to slow, large-scale motions of the system.

  7. Electrochemical migration technique to accelerate ageing of cementitious materials

    NASA Astrophysics Data System (ADS)

    Babaahmadi, A.; Tang, L.; Abbas, Z.

    2013-07-01

    Durability assessment of concrete structures for constructions in nuclear waste repositories requires long term service life predictions. As deposition of low and intermediate level radioactive waste (LILW) takes up to 100 000 years, it is necessary to analyze the service life of cementitious materials in this time perspective. Using acceleration methods producing aged specimens would decrease the need of extrapolating short term data sets. Laboratory methods are therefore, needed for accelerating the ageing process without making any influencing distortion in the properties of the materials. This paper presents an electro-chemical migration method to increase the rate of calcium leaching from cementitious specimens. This method is developed based on the fact that major long term deterioration process of hardened cement paste in concrete structures for deposition of LILW is due to slow diffusion of calcium ions. In this method the cementitious specimen is placed in an electrochemical cell as a porous path way through which ions can migrate at a rate far higher than diffusion process. The electrical field is applied to the cell in a way to accelerate the ion migration without making destructions in the specimen's micro and macroscopic properties. The anolyte and catholyte solutions are designed favoring dissolution of calcium hydroxide and compensating for the leached calcium ions with another ion like lithium.

  8. Science-Grade Observing Systems as Process Observatories: Mapping and Understanding Nonlinearity and Multiscale Memory with Models and Observations

    NASA Astrophysics Data System (ADS)

    Barros, A. P.; Wilson, A. M.; Miller, D. K.; Tao, J.; Genereux, D. P.; Prat, O.; Petersen, W. A.; Brunsell, N. A.; Petters, M. D.; Duan, Y.

    2015-12-01

    Using the planet as a study domain and collecting observations over unprecedented ranges of spatial and temporal scales, NASA's EOS (Earth Observing System) program was an agent of transformational change in Earth Sciences over the last thirty years. The remarkable space-time organization and variability of atmospheric and terrestrial moist processes that emerged from the analysis of comprehensive satellite observations provided much impetus to expand the scope of land-atmosphere interaction studies in Hydrology and Hydrometeorology. Consequently, input and output terms in the mass and energy balance equations evolved from being treated as fluxes that can be used as boundary conditions, or forcing, to being viewed as dynamic processes of a coupled system interacting at multiple scales. Measurements of states or fluxes are most useful if together they map, reveal and/or constrain the underlying physical processes and their interactions. This can only be accomplished through an integrated observing system designed to capture the coupled physics, including nonlinear feedbacks and tipping points. Here, we first review and synthesize lessons learned from hydrometeorology studies in the Southern Appalachians and in the Southern Great Plains using both ground-based and satellite observations, physical models and data-assimilation systems. We will specifically focus on mapping and understanding nonlinearity and multiscale memory of rainfall-runoff processes in mountainous regions. It will be shown that beyond technical rigor, variety, quantity and duration of measurements, the utility of observing systems is determined by their interpretive value in the context of physical models to describe the linkages among different observations. Second, we propose a framework for designing science-grade and science-minded process-oriented integrated observing and modeling platforms for hydrometeorological studies.

  9. Multiscale modeling of the cardiovascular system: application to the study of pulmonary and coronary perfusions in the univentricular circulation.

    PubMed

    Laganà, Katia; Balossino, Rossella; Migliavacca, Francesco; Pennati, Giancarlo; Bove, Edward L; de Leval, Marc R; Dubini, Gabriele

    2005-05-01

    The objective of this study is to compare the coronary and pulmonary blood flow dynamics resulting from two configurations of systemic-to-pulmonary artery shunts currently utilized during the Norwood procedure: the central (CS) and modified Blalock Taussig (MBTS) shunts. A lumped parameter model of the neonatal cardiovascular circulation and detailed 3-D models of the shunt based on the finite volume method were constructed. Shunt sizes of 3, 3.5 and 4 mm were considered. A multiscale approach was adopted to prescribe appropriate and realistic boundary conditions for the 3-D models of the Norwood circulation. Results showed that the average shunt flow rate is higher for the CS option than for the MBTS and that pulmonary flow increases with shunt size for both options. Cardiac output is higher for the CS option for all shunt sizes. Flow distribution between the left and the right pulmonary arteries is not completely balanced, although for the CS option the discrepancy is low (50-51% of the pulmonary flow to the right lung) while for the MBTS it is more pronounced with larger shunt sizes (51-54% to the left lung). The CS option favors perfusion to the right lung while the MBTS favors the left. In the CS option, a smaller percentage of aortic flow is distributed to the coronary circulation, while that percentage rises for the MBTS. These findings may have important implications for coronary blood flow and ventricular function.

  10. Modeling the Effects of Light and Sucrose on In Vitro Propagated Plants: A Multiscale System Analysis Using Artificial Intelligence Technology

    PubMed Central

    Gago, Jorge; Martínez-Núñez, Lourdes; Landín, Mariana; Flexas, Jaume; Gallego, Pedro P.

    2014-01-01

    Background Plant acclimation is a highly complex process, which cannot be fully understood by analysis at any one specific level (i.e. subcellular, cellular or whole plant scale). Various soft-computing techniques, such as neural networks or fuzzy logic, were designed to analyze complex multivariate data sets and might be used to model large such multiscale data sets in plant biology. Methodology and Principal Findings In this study we assessed the effectiveness of applying neuro-fuzzy logic to modeling the effects of light intensities and sucrose content/concentration in the in vitro culture of kiwifruit on plant acclimation, by modeling multivariate data from 14 parameters at different biological scales of organization. The model provides insights through application of 14 sets of straightforward rules and indicates that plants with lower stomatal aperture areas and higher photoinhibition and photoprotective status score best for acclimation. The model suggests the best condition for obtaining higher quality acclimatized plantlets is the combination of 2.3% sucrose and photonflux of 122–130 µmol m−2 s−1. Conclusions Our results demonstrate that artificial intelligence models are not only successful in identifying complex non-linear interactions among variables, by integrating large-scale data sets from different levels of biological organization in a holistic plant systems-biology approach, but can also be used successfully for inferring new results without further experimental work. PMID:24465829

  11. Development of high-resolution multi-scale modelling system for simulation of coastal-fluvial urban flooding

    NASA Astrophysics Data System (ADS)

    Comer, Joanne; Indiana Olbert, Agnieszka; Nash, Stephen; Hartnett, Michael

    2017-02-01

    Urban developments in coastal zones are often exposed to natural hazards such as flooding. In this research, a state-of-the-art, multi-scale nested flood (MSN_Flood) model is applied to simulate complex coastal-fluvial urban flooding due to combined effects of tides, surges and river discharges. Cork city on Ireland's southwest coast is a study case. The flood modelling system comprises a cascade of four dynamically linked models that resolve the hydrodynamics of Cork Harbour and/or its sub-region at four scales: 90, 30, 6 and 2 m. Results demonstrate that the internalization of the nested boundary through the use of ghost cells combined with a tailored adaptive interpolation technique creates a highly dynamic moving boundary that permits flooding and drying of the nested boundary. This novel feature of MSN_Flood provides a high degree of choice regarding the location of the boundaries to the nested domain and therefore flexibility in model application. The nested MSN_Flood model through dynamic downscaling facilitates significant improvements in accuracy of model output without incurring the computational expense of high spatial resolution over the entire model domain. The urban flood model provides full characteristics of water levels and flow regimes necessary for flood hazard identification and flood risk assessment.

  12. An effective signal separation and extraction method using multi-scale wavelet decomposition for phase-sensitive OTDR system

    NASA Astrophysics Data System (ADS)

    Wu, Huijuan; Li, Xiaoyu; Li, Hanyu; Wu, Yu; Gong, Yuan; Rao, Yunjiang

    2013-10-01

    Phase-sensitive Optical-Time-Domain Reflectometry (OTDR) system is a typical distributed fiber-optic sensing technology to detect and locate multiple dynamic disturbances from the outside, which provides a cost-effective and highly sensitive solution especially for monitoring long or ultra-long perimeters. However, the system is liable to be interfered by laser frequency drifts and environmental noises due to its phase sensitivity. The fluctuant and time-varying backgrounds severely obscure real intrusion signals, which always cause bad detection results or high Nuisance Alarm Rates (NARs). In this paper, an effective signal separation method is proposed to extract true intrusion information from the complicated noisy backgrounds of phase-sensitive OTDR system. The sensing signal in the time-domain at each spatial point is obtained by accumulating the changing trails at different moments. Multi-scale wavelet decomposition is employed on the temporal signal to get the detailed components at different scales. By selectively recombining the scale components, it can easily extract the real intrusion signal, and separate the fluctuant frequency-drift induced phase noises, and the time-varying sound or other interferences caused by the air movements, which are respectively located at different time-frequency components. Moreover, the experimental results show that the event type could be divided and discerned from the time-frequency energy distribution at different scale. Thus nuisance and false alarms in practical applications of phase-sensitive OTDR system can be decreased significantly by this way of signal separation and extraction. This technique provides a useful solution for the intrusion detection and identification of the phase-sensitive OTDR in complicated environments, and paves the way for many important applications such as long perimeter security, oil or gas pipe safety monitoring, large-scale structure health detection and fault diagnosis and so on.

  13. TECHNETIUM SORPTION BY CEMENTITIOUS MATERIALS UNDER REDUCING CONDITIONS

    SciTech Connect

    Kaplan, D.; Estes, S.; Arai, Y.; Powell, B.

    2012-01-31

    The objective of this study was to measure Tc sorption to cementitious materials under reducing conditions to simulate Saltstone Disposal Facility conditions. Earlier studies were conducted and the experimental conditions were found not to simulate those of the facility. Through a five month subcontract with Clemson University, sorption of {sup 99}Tc to four cementitious materials was examined within an anaerobic glovebag targeting a 0.1% H2(g)/ 99.9% N{sub 2}(g) atmosphere. Early experiments based on Tc sorption and Eh indicated that 0.1% H{sub 2}(g) (a reductant) was necessary to preclude experimental impacts from O{sub 2}(g) diffusion into the glovebag. Preliminary data to date (up to 56 days) indicates that sorption of {sup 99}Tc to cementitious materials increased with increasing slag content for simulated saltstone samples. This is consistent with the conceptual model that redox active sulfide groups within the reducing slag facilitate reduction of Tc(VII) to Tc(IV). These experiments differ from previous experiments where a 2% H{sub 2}(g) atmosphere was maintained (Kaplan et al., 2011 (SRNL-STI-2010-00668)). The impact of the 2% H{sub 2}(g) reducing atmosphere on this data was examined and determined to cause the reduction of Tc in experimental samples without slag. In the present ongoing study, after 56 days, Tc sorption by the 50-year old cement samples (no slag) was undetectable, whereas Tc sorption in the cementitious materials containing slag continues to increase with contact time (measured after 1, 4, 8, 19 and 56 days). Sorption was not consistent with spike concentrations and steady state has not been demonstrated after 56 days. The average conditional K{sub d} value for the Vault 2 cementitious material was 6,362 mL/g (17% slag), for the TR547 Saltstone (45% slag) the conditional K{sub d} was 1258 mL/g, and for TR545 (90% slag) the conditional K{sub d} was 12,112 mL/g. It is anticipated that additional samples will be collected until steady state

  14. On multiscale entropy analysis for physiological data

    NASA Astrophysics Data System (ADS)

    Thuraisingham, Ranjit A.; Gottwald, Georg A.

    2006-07-01

    We perform an analysis of cardiac data using multiscale entropy as proposed in Costa et al. [Multiscale entropy analysis of complex physiological time series, Phys. Rev. Lett. 89 (2002) 068102]. We reproduce the signatures of the multiscale entropy for the three cases of young healthy hearts, atrial fibrillation and congestive heart failure. We show that one has to be cautious how to interpret these signatures in terms of the underlying dynamics. In particular, we show that different dynamical systems can exhibit the same signatures depending on the sampling time, and that similar systems may have different signatures depending on the time scales involved. Besides the total amount of data we identify the sampling time, the correlation time and the period of possible nonlinear oscillations as important time scales which have to be involved in a detailed analysis of the signatures of multiscale entropies. We illustrate our ideas with the Lorenz equation as a simple deterministic chaotic system.

  15. The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems.

    PubMed

    Das, Avisek; Lu, Lanyuan; Andersen, Hans C; Voth, Gregory A

    2012-05-21

    The multiscale coarse-graining (MS-CG) method uses simulation data for an atomistic model of a system to construct a coarse-grained (CG) potential for a coarse-grained model of the system. The CG potential is a variational approximation for the true potential of mean force of the degrees of freedom retained in the CG model. The variational calculation uses information about the atomistic positions and forces in the simulation data. In principle, the resulting MS-CG potential will be an accurate representation of the true CG potential if the basis set for the variational calculation is complete enough and the canonical distribution of atomistic states is well sampled by the data set. In practice, atomistic configurations that have very high potential energy are not sampled. As a result there usually is a region of CG configuration space that is not sampled and about which the data set contains no information regarding the gradient of the true potential. The MS-CG potential obtained from a variational calculation will not necessarily be accurate in this unsampled region. A priori considerations make it clear that the true CG potential of mean force must be very large and positive in that region. To obtain an MS-CG potential whose behavior in the sampled region is determined by the atomistic data set, and whose behavior in the unsampled region is large and positive, it is necessary to intervene in the variational calculation in some way. In this paper, we discuss and compare two such methods of intervention, which have been used in previous MS-CG calculations for dealing with nonbonded interactions. For the test systems studied, the two methods give similar results and yield MS-CG potentials that are limited in accuracy only by the incompleteness of the basis set and the statistical error of associated with the set of atomistic configurations used. The use of such methods is important for obtaining accurate CG potentials.

  16. Towards systems biology of the gravity response of higher plants -multiscale analysis of Arabidopsis thaliana root growth

    NASA Astrophysics Data System (ADS)

    Palme, Klaus; Aubry, D.; Bensch, M.; Schmidt, T.; Ronneberger, O.; Neu, C.; Li, X.; Wang, H.; Santos, F.; Wang, B.; Paponov, I.; Ditengou, F. A.; Teale, W. T.; Volkmann, D.; Baluska, F.; Nonis, A.; Trevisan, S.; Ruperti, B.; Dovzhenko, A.

    Gravity plays a fundamental role in plant growth and development. Up to now, little is known about the molecular organisation of the signal transduction cascades and networks which co-ordinate gravity perception and response. By using an integrated systems biological approach, a systems analysis of gravity perception and the subsequent tightly-regulated growth response is planned in the model plant Arabidopsis thaliana. This approach will address questions such as: (i) what are the components of gravity signal transduction pathways? (ii) what are the dynamics of these components? (iii) what is their spatio-temporal regulation in different tis-sues? Using Arabidopsis thaliana as a model-we use root growth to obtain insights in the gravity response. New techniques enable identification of the individual genes affected by grav-ity and further integration of transcriptomics and proteomics data into interaction networks and cell communication events that operate during gravitropic curvature. Using systematic multiscale analysis we have identified regulatory networks consisting of transcription factors, the protein degradation machinery, vesicle trafficking and cellular signalling during the gravire-sponse. We developed approach allowing to incorporate key features of the root system across all relevant spatial and temporal scales to describe gene-expression patterns and correlate them with individual gene and protein functions. Combination of high-resolution microscopy and novel computational tools resulted in development of the root 3D model in which quantitative descriptions of cellular network properties and of multicellular interactions important in root growth and gravitropism can be integrated for the first time.

  17. Designing a multiscale experimental sampling system for quantification of stream-aquifer water exchanges - the Orgeval basin case study (France)

    NASA Astrophysics Data System (ADS)

    Mouhri, A.; Flipo, N.; Rejiba, F.; Durand, V.; Tallec, G.; Kurtulus, B.

    2011-12-01

    With an area of 104 km2, the Orgeval experimental basin is located 70 km east from Paris. It drains a multi-layer aquifer system, which is composed of two main geological formations: the Oligocene and the Eocene. These two aquifer units are separated by a clayey aquitard. Most of the basin is covered with table-land loess about 2-5m in thickness. These unconsolidated deposits are essentially composed of sand and loam lenses of low permeability. The aim of this work is to understand the water exchanges between the streams and the aquifers at both the basin and the hyporheic zone scales. Some preliminary head observations lead to assume that the downstream part of the river is flowing into the aquifer, contrary to the upstream part where the exchange relationships seem more classical. To investigate this issue, we focus in this presentation on the design of a multiscale experimental sampling system. First of all the basin scale was investigated. The underground structure of the basin was defined using the 1/50 000 geological map coupled with extensive geophysical investigations. Those surveys, which include extensive TDEM (Time Domain ElectroMagnetic) soundings and ERT (Electrical Resistivity Tomography) measurements, have been performed in order to improve the description of the near surface geology associated with likely connections between the stream network and the two different aquifers. The geophysical investigations validate the fact that the land loess are connected to the Oligocene limestones to compose the upper aquifer unit of the basin, so called Oligocene. Based on three snapshot campaigns where piezometric head were measured in around 50 wells distributed in the basin, piezometric head maps representative of low, medium and high water were interpolated. The sensitivity of these maps to the interpolation technique (ANFIS or Kriging using different digital elevation models as an external drift) was also investigated. This step allowed for defining the

  18. Simulating Nationwide Pandemics: Applying the Multi-scale Epidemiologic Simulation and Analysis System to Human Infectious Diseases

    SciTech Connect

    Dombroski, M; Melius, C; Edmunds, T; Banks, L E; Bates, T; Wheeler, R

    2008-09-24

    This study uses the Multi-scale Epidemiologic Simulation and Analysis (MESA) system developed for foreign animal diseases to assess consequences of nationwide human infectious disease outbreaks. A literature review identified the state of the art in both small-scale regional models and large-scale nationwide models and characterized key aspects of a nationwide epidemiological model. The MESA system offers computational advantages over existing epidemiological models and enables a broader array of stochastic analyses of model runs to be conducted because of those computational advantages. However, it has only been demonstrated on foreign animal diseases. This paper applied the MESA modeling methodology to human epidemiology. The methodology divided 2000 US Census data at the census tract level into school-bound children, work-bound workers, elderly, and stay at home individuals. The model simulated mixing among these groups by incorporating schools, workplaces, households, and long-distance travel via airports. A baseline scenario with fixed input parameters was run for a nationwide influenza outbreak using relatively simple social distancing countermeasures. Analysis from the baseline scenario showed one of three possible results: (1) the outbreak burned itself out before it had a chance to spread regionally, (2) the outbreak spread regionally and lasted a relatively long time, although constrained geography enabled it to eventually be contained without affecting a disproportionately large number of people, or (3) the outbreak spread through air travel and lasted a long time with unconstrained geography, becoming a nationwide pandemic. These results are consistent with empirical influenza outbreak data. The results showed that simply scaling up a regional small-scale model is unlikely to account for all the complex variables and their interactions involved in a nationwide outbreak. There are several limitations of the methodology that should be explored in future

  19. Multiscale modeling methods in biomechanics.

    PubMed

    Bhattacharya, Pinaki; Viceconti, Marco

    2017-01-19

    More and more frequently, computational biomechanics deals with problems where the portion of physical reality to be modeled spans over such a large range of spatial and temporal dimensions, that it is impossible to represent it as a single space-time continuum. We are forced to consider multiple space-time continua, each representing the phenomenon of interest at a characteristic space-time scale. Multiscale models describe a complex process across multiple scales, and account for how quantities transform as we move from one scale to another. This review offers a set of definitions for this emerging field, and provides a brief summary of the most recent developments on multiscale modeling in biomechanics. Of all possible perspectives, we chose that of the modeling intent, which vastly affect the nature and the structure of each research activity. To the purpose we organized all papers reviewed in three categories: 'causal confirmation,' where multiscale models are used as materializations of the causation theories; 'predictive accuracy,' where multiscale modeling is aimed to improve the predictive accuracy; and 'determination of effect,' where multiscale modeling is used to model how a change at one scale manifests in an effect at another radically different space-time scale. Consistent with how the volume of computational biomechanics research is distributed across application targets, we extensively reviewed papers targeting the musculoskeletal and the cardiovascular systems, and covered only a few exemplary papers targeting other organ systems. The review shows a research subdomain still in its infancy, where causal confirmation papers remain the most common. For further resources related to this article, please visit the WIREs website.

  20. Magnetospheric Multiscale (MMS) Orbit

    NASA Video Gallery

    This animation shows the orbits of Magnetospheric Multiscale (MMS) mission, a Solar-Terrestrial Probe mission comprising of four identically instrumented spacecraft that will study the Earth's magn...

  1. CEMENTITIOUS BARRIERS PARTNERSHIP FY13 MID-YEAR REPORT

    SciTech Connect

    Burns, H.; Flach, G.; Langton, C.; KOSSON, D.; BROWN, K.; SAMSON, E.; MEEUSSEN, J.; SLOOT, H.; GARBOCZI, E.

    2013-05-01

    In FY2013, the Cementitious Barriers Partnership (CBP) is continuing in its effort to develop and enhance software tools demonstrating tangible progress toward fulfilling the objective of developing a set of tools to improve understanding and prediction of the long-term structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. In FY2012, the CBP released the initial inhouse “Beta-version” of the CBP Software Toolbox, a suite of software for simulating reactive transport in cementitious materials and important degradation phenomena. The current primary software components are LeachXS/ORCHESTRA, STADIUM, and a GoldSim interface for probabilistic analysis of selected degradation scenarios. THAMES is a planned future CBP Toolbox component (FY13/14) focused on simulation of the microstructure of cementitious materials and calculation of resultant hydraulic and constituent mass transfer parameters needed in modeling. This past November, the CBP Software Toolbox Version 1.0 was released that supports analysis of external sulfate attack (including damage mechanics), carbonation, and primary constituent leaching. The LeachXS component embodies an extensive material property measurements database along with chemical speciation and reactive mass transport simulation cases with emphasis on leaching of major, trace and radionuclide constituents from cementitious materials used in DOE facilities, such as Saltstone (Savannah River) and Cast Stone (Hanford), tank closure grouts, and barrier concretes. STADIUM focuses on the physical and structural service life of materials and components based on chemical speciation and reactive mass transport of major cement constituents and aggressive species (e.g., chloride, sulfate, etc.). The CBP issued numerous reports and other documentation that accompanied the “Version 1.0” release including a CBP Software Toolbox User Guide and Installation Guide. These documents, as well as, the

  2. Cementitious Barriers Partnership - FY2015 End-Year Report

    SciTech Connect

    Burns, H. H.; Flach, G. P.; Langton, C. A.; Smith, F. G.; Kosson, D. S.; Brown, K. G.; Samson, E.; Meeussen, J. C. L.; Seignette, Paul; van der Sloot, H. A.

    2015-09-17

    The DOE-EM Office of Tank Waste Management Cementitious Barriers Partnership (CBP) is chartered with providing the technical basis for implementing cement-based waste forms and radioactive waste containment structures for long-term disposal. Therefore, the CBP ultimate purpose is to support progress in final treatment and disposal of legacy waste and closure of High-Level Waste (HLW) tanks in the DOE complex. This status report highlights the CBP 2015 Software and Experimental Program efforts and accomplishments that support DOE needs in environmental cleanup and waste disposal. DOE needs in this area include: Long-term performance predictions to provide credibility (i.e., a defensible technical basis) for regulator and DOE review and approvals, Facility flow sheet development/enhancements, and Conceptual designs for new disposal facilities. In 2015, the CBP developed a beta release of the CBP Software Toolbox – “Version 3.0”, which includes new STADIUM carbonation and damage models, a new SRNL module for estimating hydraulic properties and flow in fractured and intact cementitious materials, and a new LeachXS/ORCHESTRA (LXO) oxidation module. In addition, the STADIUM sulfate attack and chloride models have been improved as well as the LXO modules for sulfate attack, carbonation, constituent leaching, and percolation with radial diffusion (for leaching and transport in cracked cementitious materials). These STADIUM and LXO models are applicable to and can be used by both DOE and the Nuclear Regulatory Commission (NRC) end-users for service life prediction and long-term leaching evaluations of radioactive waste containment structures across the DOE complex.

  3. Degradation of cementitious materials associated with salstone disposal units

    SciTech Connect

    Flach, G. P.; Smith, F. G.

    2014-09-01

    The Saltstone facilities at the DOE Savannah River Site (SRS) stabilize and dispose of low-level radioactive salt solution originating from liquid waste storage tanks at the site. The Saltstone Production Facility (SPF) receives treated salt solution and mixes the aqueous waste with dry cement, blast furnace slag, and fly ash to form a grout slurry which is mechanically pumped into concrete disposal cells that compose the Saltstone Disposal Facility (SDF). The solidified grout is termed “saltstone”. Cementitious materials play a prominent role in the design and long-term performance of the SDF. The saltstone grout exhibits low permeability and diffusivity, and thus represents a physical barrier to waste release. The waste form is also reducing, which creates a chemical barrier to waste release for certain key radionuclides, notably Tc-99. Similarly, the concrete shell of a saltstone disposal unit (SDU) represents an additional physical and chemical barrier to radionuclide release to the environment. Together the waste form and the SDU compose a robust containment structure at the time of facility closure. However, the physical and chemical state of cementitious materials will evolve over time through a variety of phenomena, leading to degraded barrier performance over Performance Assessment (PA) timescales of thousands to tens of thousands of years. Previous studies of cementitious material degradation in the context of low-level waste disposal have identified sulfate attack, carbonation influenced steel corrosion, and decalcification (primary constituent leaching) as the primary chemical degradation phenomena of most relevance to SRS exposure conditions. In this study, degradation time scales for each of these three degradation phenomena are estimated for saltstone and concrete associated with each SDU type under conservative, nominal, and best estimate assumptions.

  4. LINKING ETA MODEL WITH THE COMMUNITY MULTISCALE AIR QUALITY (CMAQ) MODELING SYSTEM: OZONE BOUNDARY CONDITIONS

    EPA Science Inventory

    A prototype surface ozone concentration forecasting model system for the Eastern U.S. has been developed. The model system is consisting of a regional meteorological and a regional air quality model. It demonstrated a strong prediction dependence on its ozone boundary conditions....

  5. Transport properties of damaged materials. Cementitious barriers partnership

    SciTech Connect

    Langton, C.

    2014-11-01

    The objective of the Cementitious Barriers Partnership (CBP) project is to develop tools to improve understanding and prediction of the long-term structural, hydraulic, and chemical performance of cementitious barriers used in low-level waste storage applications. One key concern for the long-term durability of concrete is the degradation of the cementitious matrix, which occurs as a result of aggressive chemical species entering the material or leaching out in the environment, depending on the exposure conditions. The objective of the experimental study described in this report is to provide experimental data relating damage in cementitious materials to changes in transport properties, which can eventually be used to support predictive model development. In order to get results within a reasonable timeframe and to induce as much as possible uniform damage level in materials, concrete samples were exposed to freezing and thawing (F/T) cycles. The methodology consisted in exposing samples to F/T cycles and monitoring damage level with ultrasonic pulse velocity measurements. Upon reaching pre-selected damage levels, samples were tested to evaluate changes in transport properties. Material selection for the study was motivated by the need to get results rapidly, in order to assess the relevance of the methodology. Consequently, samples already available at SIMCO from past studies were used. They consisted in three different concrete mixtures cured for five years in wet conditions. The mixtures had water-to-cement ratios of 0.5, 0.65 and 0.75 and were prepared with ASTM Type I cement only. The results showed that porosity is not a good indicator for damage caused by the formation of microcracks. Some materials exhibited little variations in porosity even for high damage levels. On the other hand, significant variations in tortuosity were measured in all materials. This implies that damage caused by internal pressure does not necessarily create additional pore space in

  6. Multiscale modeling of proteins.

    PubMed

    Tozzini, Valentina

    2010-02-16

    The activity within a living cell is based on a complex network of interactions among biomolecules, exchanging information and energy through biochemical processes. These events occur on different scales, from the nano- to the macroscale, spanning about 10 orders of magnitude in the space domain and 15 orders of magnitude in the time domain. Consequently, many different modeling techniques, each proper for a particular time or space scale, are commonly used. In addition, a single process often spans more than a single time or space scale. Thus, the necessity arises for combining the modeling techniques in multiscale approaches. In this Account, I first review the different modeling methods for bio-systems, from quantum mechanics to the coarse-grained and continuum-like descriptions, passing through the atomistic force field simulations. Special attention is devoted to their combination in different possible multiscale approaches and to the questions and problems related to their coherent matching in the space and time domains. These aspects are often considered secondary, but in fact, they have primary relevance when the aim is the coherent and complete description of bioprocesses. Subsequently, applications are illustrated by means of two paradigmatic examples: (i) the green fluorescent protein (GFP) family and (ii) the proteins involved in the human immunodeficiency virus (HIV) replication cycle. The GFPs are currently one of the most frequently used markers for monitoring protein trafficking within living cells; nanobiotechnology and cell biology strongly rely on their use in fluorescence microscopy techniques. A detailed knowledge of the actions of the virus-specific enzymes of HIV (specifically HIV protease and integrase) is necessary to study novel therapeutic strategies against this disease. Thus, the insight accumulated over years of intense study is an excellent framework for this Account. The foremost relevance of these two biomolecular systems was

  7. Numerical modeling of polyurea coated cementitious materials for flexure and impact loads

    NASA Astrophysics Data System (ADS)

    Pothula, Naga Deepika

    The research focuses on predicting the mechanical properties of various cementitious based materials coated with polyurea using the finite element program ABAQUS. To determine the effect of the polyurea coated systems, simple finite element analyses are performed on the beam model for flexure and the concrete slab model for impact. The experimental results carried out by Hyungjoo Choi [1, 2] are used to validate the model and to study the effect of the coating conditions of polyurea (plain, top, bottom, both). The load-displacement curves are plotted. Results show that using polyurea coating increases of deflection and load at failure (ductility), ultimate strength and strain, of Poly (Vinyl Butyral) (PVB) and Poly (Vinyl Alcohol) (PVA) fiber reinforced specimens. The simulation response for various models matched the experimental results very closely. Impact models depict the stresses developed and show that applying polyurea coating on the bottom seems to produce the best results.

  8. Development of New Cementitious Caterials by Alkaline Activating Industrial by-Products

    NASA Astrophysics Data System (ADS)

    Fernández-Jimenez, A.; García-Lodeiro, I.; Palomo, A.

    2015-11-01

    The alkaline activation of aluminosiliceous industrial by-products such as blast furnace slag and fly ash is widely known to yield binders whose properties make them comparable to or even stronger and more durable than ordinary Portland cement. The present paper discusses activation fundamentals (such as the type and concentration of alkaline activator and curing conditions) as well as the structure of the cementitious gels formed (C-A-S-H, N-A-S-H). The durability and strength of these systems make these materials apt for use in many industrial applications, such as precast concrete elements (masonery blocks, railroad sleepers), protective coatings for materials with low fire ratings and lightweight elements.

  9. The Magnetospheric Multiscale Constellation

    NASA Astrophysics Data System (ADS)

    Tooley, C. R.; Black, R. K.; Robertson, B. P.; Stone, J. M.; Pope, S. E.; Davis, G. T.

    2016-03-01

    The Magnetospheric Multiscale (MMS) mission is the fourth mission of the Solar Terrestrial Probe (STP) program of the National Aeronautics and Space Administration (NASA). The MMS mission was launched on March 12, 2015. The MMS mission consists of four identically instrumented spin-stabilized observatories which are flown in formation to perform the first definitive study of magnetic reconnection in space. The MMS mission was presented with numerous technical challenges, including the simultaneous construction and launch of four identical large spacecraft with 100 instruments total, stringent electromagnetic cleanliness requirements, closed-loop precision maneuvering and pointing of spinning flexible spacecraft, on-board GPS based orbit determination far above the GPS constellation, and a flight dynamics design that enables formation flying with separation distances as small as 10 km. This paper describes the overall mission design and presents an overview of the design, testing, and early on-orbit operation of the spacecraft systems and instrument suite.

  10. The Magentospheric Multiscale Constellation

    NASA Technical Reports Server (NTRS)

    Tooley, C. R.; Black, R. K.; Robertson, B. P.; Stone, J. M.; Pope, S. E.; Davis, G. T.

    2015-01-01

    The Magnetospheric Multiscale (MMS) mission is the fourth mission of the Solar Terrestrial Probe (STP) program of the National Aeronautics and Space Administration (NASA). The MMS mission was launched on March 12, 2015. The MMS mission consists of four identically instrumented spin-stabilized observatories which are flown in formation to perform the first definitive study of magnetic reconnection in space. The MMS mission was presented with numerous technical challenges, including the simultaneous construction and launch of four identical large spacecraft with 100 instruments total, stringent electromagnetic cleanliness requirements, closed-loop precision maneuvering and pointing of spinning flexible spacecraft, on-board GPS based orbit determination far above the GPS constellation, and a flight dynamics design that enables formation flying with separation distances as small as 10 km. This paper describes the overall mission design and presents an overview of the design, testing, and early on-orbit operation of the spacecraft systems and instrument suite.

  11. Soil Moisture Processes in the Near Surface Unsaturated Zone: Experimental Investigations in Multi-scale Test Systems

    NASA Astrophysics Data System (ADS)

    Illangasekare, T. H.; Sakaki, T.; Smits, K. M.; Limsuwat, A.; Terrés-Nícoli, J. M.

    2008-12-01

    scale test systems together with instrumentation and measuring techniques. The features and capabilities of a new coupled porous media/climate wind tunnel test system that allows for the study of near surface unsaturated soil moisture conditions under climate boundary conditions will also be presented with the goal of exploring opportunities to use such a facility to study some of the multi-scale problems in the near surface unsaturated zone.

  12. Adaptive systems for processing of high-dimensional and multi-scale data: Application to forecasting of geomagnetic substorms and financial time series.

    NASA Astrophysics Data System (ADS)

    Gavrishchaka, Valeriy; Ganguli, Supriya

    2001-10-01

    Predictive capabilities of the data-driven models of the systems with complex multi-scale dynamics depend on the quality and amount of the available data and on the algorithms used to extract generalized mappings. Availability of the real-time high-resolution data constantly increases in many fields of practical interest. However, the majority of advanced nonlinear algorithms, including neural networks (NN), can encounter a set of problems called "dimensionality curse" when applied to high-dimensional data. Nonstationarity of the system can also impose significant limitations on the size of training set which leads to poor generalization ability of the model. A very promising algorithm that combines the power of the best nonlinear techniques and tolerance to high-dimensional and incomplete data is support vector machine (SVM). We have summarized and demonstrated advantages of the SVM by applying it to two important and challenging problems: substorm forecasting from solar wind data and volatility forecasting from multi-scale stock and exchange market data. We have shown that performance of the SVM model for substorm prediction can be comparable to or be superior to that of the best existing models including NNs. The advantages of the SVM-based techniques are expected to be much more pronounced in future space-weather forecasting models, which will incorporate many types of high-dimensional, multi-scale input data once real-time availability of this information becomes technologically feasible. We have also demonstrated encouraging performance of the SVM in application to volatility prediction using S&P 500 stock index and USD-DM exchange rate data. Future applications of the SVM in the emerging field of high-frequency finance and its relation to existing models are also discussed.

  13. Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: partition in zones.

    PubMed

    Chang, Cristian; Calzado, Carmen J; Ben Amor, Nadia; Sanchez Marin, Jose; Maynau, Daniel

    2012-09-14

    A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerations, but on the nature, σ or π, of the localised orbitals, which puts in evidence the generality of the approach.

  14. Refined two-index entropy and multiscale analysis for complex system

    NASA Astrophysics Data System (ADS)

    Bian, Songhan; Shang, Pengjian

    2016-10-01

    As a fundamental concept in describing complex system, entropy measure has been proposed to various forms, like Boltzmann-Gibbs (BG) entropy, one-index entropy, two-index entropy, sample entropy, permutation entropy etc. This paper proposes a new two-index entropy Sq,δ and we find the new two-index entropy is applicable to measure the complexity of wide range of systems in the terms of randomness and fluctuation range. For more complex system, the value of two-index entropy is smaller and the correlation between parameter δ and entropy Sq,δ is weaker. By combining the refined two-index entropy Sq,δ with scaling exponent h(δ), this paper analyzes the complexities of simulation series and classifies several financial markets in various regions of the world effectively.

  15. Multi-scale 2D tracking of articulated objects using hierarchical spring systems.

    PubMed

    Artner, Nicole M; Ion, Adrian; Kropatsch, Walter G

    2011-04-01

    This paper presents a flexible framework to build a target-specific, part-based representation for arbitrary articulated or rigid objects. The aim is to successfully track the target object in 2D, through multiple scales and occlusions. This is realized by employing a hierarchical, iterative optimization process on the proposed representation of structure and appearance. Therefore, each rigid part of an object is described by a hierarchical spring system represented by an attributed graph pyramid. Hierarchical spring systems encode the spatial relationships of the features (attributes of the graph pyramid) describing the parts and enforce them by spring-like behavior during tracking. Articulation points connecting the parts of the object allow to transfer position information from reliable to ambiguous parts. Tracking is done in an iterative process by combining the hypotheses of simple trackers with the hypotheses extracted from the hierarchical spring systems.

  16. Multi-Scale Hydrometeorological Modeling, Land Data Assimilation and Parameter Estimation with the Land Information System

    NASA Technical Reports Server (NTRS)

    Peters-Lidard, Christa D.

    2011-01-01

    The Land Information System (LIS; http://lis.gsfc.nasa.gov) is a flexible land surface modeling framework that has been developed with the goal of integrating satellite-and ground-based observational data products and advanced land surface modeling techniques to produce optimal fields of land surface states and fluxes. As such, LIS represents a step towards the next generation land component of an integrated Earth system model. In recognition of LIS object-oriented software design, use and impact in the land surface and hydrometeorological modeling community, the LIS software was selected as a co-winner of NASA?s 2005 Software of the Year award.LIS facilitates the integration of observations from Earth-observing systems and predictions and forecasts from Earth System and Earth science models into the decision-making processes of partnering agency and national organizations. Due to its flexible software design, LIS can serve both as a Problem Solving Environment (PSE) for hydrologic research to enable accurate global water and energy cycle predictions, and as a Decision Support System (DSS) to generate useful information for application areas including disaster management, water resources management, agricultural management, numerical weather prediction, air quality and military mobility assessment. LIS has e volved from two earlier efforts -- North American Land Data Assimilation System (NLDAS) and Global Land Data Assimilation System (GLDAS) that focused primarily on improving numerical weather prediction skills by improving the characterization of the land surface conditions. Both of GLDAS and NLDAS now use specific configurations of the LIS software in their current implementations.In addition, LIS was recently transitioned into operations at the US Air Force Weather Agency (AFWA) to ultimately replace their Agricultural Meteorology (AGRMET) system, and is also used routinely by NOAA's National Centers for Environmental Prediction (NCEP)/Environmental Modeling

  17. Multi-Scale Hydrometeorological Modeling, Land Data Assimilation and Parameter Estimation with the Land Information System

    NASA Technical Reports Server (NTRS)

    Peters-Lidard, Christa D.; Kumar, Sujay V.; Santanello, Joseph A., Jr.; Reichle, Rolf H.

    2009-01-01

    The Land Information System (LIS; http://lis.gsfc.nasa.gov; Kumar et al., 2006; Peters- Lidard et al.,2007) is a flexible land surface modeling framework that has been developed with the goal of integrating satellite- and ground-based observational data products and advanced land surface modeling techniques to produce optimal fields of land surface states and fluxes. As such, LIS represents a step towards the next generation land component of an integrated Earth system model. In recognition of LIS object-oriented software design, use and impact in the land surface and hydrometeorological modeling community, the LIS software was selected ase co-winner of NASA's 2005 Software of the Year award. LIS facilitates the integration of observations from Earth-observing systems and predictions and forecasts from Earth System and Earth science models into the decision-making processes of partnering agency and national organizations. Due to its flexible software design, LIS can serve both as a Problem Solving Environment (PSE) for hydrologic research to enable accurate global water and energy cycle predictions, and as a Decision Support System (DSS) to generate useful information for application areas including disaster management, water resources management, agricultural management, numerical weather prediction, air quality and military mobility assessment. LIS has evolved from two earlier efforts North American Land Data Assimilation System (NLDAS; Mitchell et al. 2004) and Global Land Data Assimilation System (GLDAS; Rodell al. 2004) that focused primarily on improving numerical weather prediction skills by improving the characterization of the land surface conditions. Both of GLDAS and NLDAS now use specific configurations of the LIS software in their current implementations. In addition, LIS was recently transitioned into operations at the US Air Force Weather Agency (AFWA) to ultimately replace their Agricultural Meteorology (AGRMET) system, and is also used routinely by

  18. Using Multi-scale Modeling System to Study the Interactions between Clouds, Precipitation, Aerosols, Radiation and Land Surface

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2006-01-01

    nesting technique. A review of developments, improvements and applications of cloud models (GCE and WRF) at Goddard will be presented in this talk. In particular, a new approach to using multi-scale modeling system to study the interactions between clouds, precipitation, aerosols and land will be presented.

  19. Using Multi-scale Modeling System to Study the Interactions between Clouds, Precipitation, Aerosols, Radiation and Land Surface

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2006-01-01

    technique. A review of developments, improvements and applications of cloud models (GCE and WRF) at Goddard wlll be is presented in this talk. In particular, a new approach to using multi-scale modeling system to study the interactions between clouds, precipitation, aerosols and land will be presented.

  20. Using Multi-scale Modeling System to Study the Interactions between Clouds, Precipitation, Aerosols, Radiation and Land Surface

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2006-01-01

    developments, improvements and applications of cloud models (GCE and WRF) at Goddard will be presented in this talk. In particular, a new approach to using multi-scale modeling system to study the interactions between clouds, precipitation, aerosols and land will be presented.

  1. Multi-Scale Autoregressive Processes

    DTIC Science & Technology

    1989-06-01

    rationnelles et leurs langages," Mas- son 1984, Collection "Etudes et Recherches en Informatique". [12] J.L. DUNAU, "Etude d’une classe de marches...June 1989 LIDS-P-1880 Multi-Scale Autoregressive Processes Michele Basseville’ Albert Benveniste’ Institut de Recherche en Informatique et Systemes...Centre National de la Recherche Scientifique (CNRS) and A.B. is also with Institut National de Recherche en Informatique et en Automatique (INRIA). The

  2. Semiautomatic classification of cementitious materials using scanning electron microscope images

    NASA Astrophysics Data System (ADS)

    Drumetz, Lucas; Mura, Mauro Dalla; Meulenyzer, Samuel; Lombard, Sébastien; Chanussot, Jocelyn

    2015-11-01

    Segmentation and classification are prolific research topics in the image processing community. These topics have been increasingly used in the context of analysis of cementitious materials on images acquired with a scanning electron microscope. Indeed, there is a need to be able to detect and to quantify the materials present in a cement paste in order to follow the chemical reactions occurring in the material even days after the solidification. We propose a new approach for segmentation and classification of cementitious materials based on the denoising of the data with a block-matching three-dimensional (3-D) algorithm, binary partition tree (BPT) segmentation, support vector machines (SVM) classification, and interactivity with the user. The BPT provides a hierarchical representation of the spatial regions of the data, allowing a segmentation to be selected among the admissible partitions of the image. SVMs are used to obtain a classification map of the image. This approach combines state-of-the-art image processing tools with user interactivity to allow a better segmentation to be performed, or to help the classifier discriminate the classes better. We show that the proposed approach outperforms a previous method when applied to synthetic data and several real datasets coming from cement samples, both qualitatively with visual examination and quantitatively with the comparison of experimental results with theoretical ones.

  3. A Recursive Multiscale Correlation-Averaging Algorithm for an Automated Distributed Road Condition Monitoring System

    SciTech Connect

    Ndoye, Mandoye; Barker, Alan M; Krogmeier, James; Bullock, Darcy

    2011-01-01

    A signal processing approach is proposed to jointly filter and fuse spatially indexed measurements captured from many vehicles. It is assumed that these measurements are influenced by both sensor noise and measurement indexing uncertainties. Measurements from low-cost vehicle-mounted sensors (e.g., accelerometers and Global Positioning System (GPS) receivers) are properly combined to produce higher quality road roughness data for cost-effective road surface condition monitoring. The proposed algorithms are recursively implemented and thus require only moderate computational power and memory space. These algorithms are important for future road management systems, which will use on-road vehicles as a distributed network of sensing probes gathering spatially indexed measurements for condition monitoring, in addition to other applications, such as environmental sensing and/or traffic monitoring. Our method and the related signal processing algorithms have been successfully tested using field data.

  4. Multi-scale and Multi-physics Numerical Methods for Modeling Transport in Mesoscopic Systems

    DTIC Science & Technology

    2014-10-13

    Triangle Park, NC 27709-2211 Transport, Electromagnetic Phenomena, nano-electronics, ion channels , layered media REPORT DOCUMENTATION PAGE 11. SPONSOR...DFT for quantum systems. (3) numerical methods for computation of electrostatics in ion- channel transport, (4) a new parallel solver for elliptic...10.00 Received Paper 9.00 Huimin Lin, Huazhong Tang, Wei Cai. Accuracy and efficiency in computing electrostatic potentialfor an ion channel model in

  5. Design strategies for human & earth systems modeling to meet emerging multi-scale decision support needs

    NASA Astrophysics Data System (ADS)

    Spak, S.; Pooley, M.

    2012-12-01

    The next generation of coupled human and earth systems models promises immense potential and grand challenges as they transition toward new roles as core tools for defining and living within planetary boundaries. New frontiers in community model development include not only computational, organizational, and geophysical process questions, but also the twin objectives of more meaningfully integrating the human dimension and extending applicability to informing policy decisions on a range of new and interconnected issues. We approach these challenges by posing key policy questions that require more comprehensive coupled human and geophysical models, identify necessary model and organizational processes and outputs, and work backwards to determine design criteria in response to these needs. We find that modular community earth system model design must: * seamlessly scale in space (global to urban) and time (nowcasting to paleo-studies) and fully coupled on all component systems * automatically differentiate to provide complete coupled forward and adjoint models for sensitivity studies, optimization applications, and 4DVAR assimilation across Earth and human observing systems * incorporate diagnostic tools to quantify uncertainty in couplings, and in how human activity affects them * integrate accessible community development and application with JIT-compilation, cloud computing, game-oriented interfaces, and crowd-sourced problem-solving We outline accessible near-term objectives toward these goals, and describe attempts to incorporate these design objectives in recent pilot activities using atmosphere-land-ocean-biosphere-human models (WRF-Chem, IBIS, UrbanSim) at urban and regional scales for policy applications in climate, energy, and air quality.

  6. Discovering Free Energy Basins for Macromolecular Systems via Guided Multiscale Simulation

    PubMed Central

    Sereda, Yuriy V.; Singharoy, Abhishek B.; Jarrold, Martin F.; Ortoleva, Peter J.

    2012-01-01

    An approach for the automated discovery of low free energy states of macromolecular systems is presented. The method does not involve delineating the entire free energy landscape but proceeds in a sequential free energy minimizing state discovery, i.e., it first discovers one low free energy state and then automatically seeks a distinct neighboring one. These states and the associated ensembles of atomistic configurations are characterized by coarse-grained variables capturing the large-scale structure of the system. A key facet of our approach is the identification of such coarse-grained variables. Evolution of these variables is governed by Langevin dynamics driven by thermal-average forces and mediated by diffusivities, both of which are constructed by an ensemble of short molecular dynamics runs. In the present approach, the thermal-average forces are modified to account for the entropy changes following from our knowledge of the free energy basins already discovered. Such forces guide the system away from the known free energy minima, over free energy barriers, and to a new one. The theory is demonstrated for lactoferrin, known to have multiple energy-minimizing structures. The approach is validated using experimental structures and traditional molecular dynamics. The method can be generalized to enable the interpretation of nanocharacterization data (e.g., ion mobility – mass spectrometry, atomic force microscopy, chemical labeling, and nanopore measurements). PMID:22423635

  7. Discovering free energy basins for macromolecular systems via guided multiscale simulation.

    PubMed

    Sereda, Yuriy V; Singharoy, Abhishek B; Jarrold, Martin F; Ortoleva, Peter J

    2012-07-26

    An approach for the automated discovery of low free energy states of macromolecular systems is presented. The method does not involve delineating the entire free energy landscape but proceeds in a sequential free energy minimizing state discovery; i.e., it first discovers one low free energy state and then automatically seeks a distinct neighboring one. These states and the associated ensembles of atomistic configurations are characterized by coarse-grained variables capturing the large-scale structure of the system. A key facet of our approach is the identification of such coarse-grained variables. Evolution of these variables is governed by Langevin dynamics driven by thermal-average forces and mediated by diffusivities, both of which are constructed by an ensemble of short molecular dynamics runs. In the present approach, the thermal-average forces are modified to account for the entropy changes following from our knowledge of the free energy basins already discovered. Such forces guide the system away from the known free energy minima, over free energy barriers, and to a new one. The theory is demonstrated for lactoferrin, known to have multiple energy-minimizing structures. The approach is validated using experimental structures and traditional molecular dynamics. The method can be generalized to enable the interpretation of nanocharacterization data (e.g., ion mobility-mass spectrometry, atomic force microscopy, chemical labeling, and nanopore measurements).

  8. Technetium Sorption By Cementitious Materials Under Reducing Conditions

    SciTech Connect

    Kaplan, Daniel I.; Estes, Shanna L.; Arai, Yuji; Powell, Brian A.

    2013-07-18

    The objective of this study was to measure Tc sorption to cementitious materials under reducing conditions to simulate Saltstone Disposal Facility conditions. Earlier studies were conducted and the experimental conditions were found not to simulate those of the facility. Through a five month subcontract with Clemson University, sorption of {sup 99}Tc to four cementitious materials was examined within an anaerobic glovebag targeting a 0.1% H{sub 2}(g)/ 99.9% N{sub 2}(g) atmosphere. Early experiments based on Tc sorption and Eh indicated that 0.1% H{sub 2}(g) (a reductant) was necessary to preclude experimental impacts from O{sub 2}(g) diffusion into the glovebag. Preliminary data to date (up to 56 days) indicates that sorption of {sup 99}Tc to cementitious materials increased with increasing slag content for simulated saltstone samples. This is consistent with the conceptual model that redox active sulfide groups within the reducing slag facilitate reduction of Tc(VII) to Tc(IV). These experiments differ from previous experiments where a 2% H{sub 2}(g) atmosphere was maintained (Kaplan et al., 2011 (SRNL-STI-2010-00668)). The impact of the 2% H{sub 2}(g) reducing atmosphere on this data was examined and determined to cause the reduction of Tc in experimental samples without slag. In the present ongoing study, after 56 days, Tc sorption by the 50-year old cement samples (no slag) was undetectable, whereas Tc sorption in the cementitious materials containing slag continues to increase with contact time (measured after 1, 4, 8, 19 and 56 days). Sorption was not consistent with spike concentrations and steady state has not been demonstrated after 56 days. The average conditional K{sub d} value for the Vault 2 cementitious material was 873 mL/g (17% slag), for the TR547 Saltstone (45% slag) the conditional K{sub d} was 168 mL/g, and for TR545 (90% slag) the conditional K{sub d} was 1,619 mL/g. It is anticipated that additional samples will be collected until steady state

  9. Degradation Of Cementitious Materials Associated With Saltstone Disposal Units

    SciTech Connect

    Flach, G. P; Smith, F. G. III

    2013-03-19

    The Saltstone facilities at the DOE Savannah River Site (SRS) stabilize and dispose of low-level radioactive salt solution originating from liquid waste storage tanks at the site. The Saltstone Production Facility (SPF) receives treated salt solution and mixes the aqueous waste with dry cement, blast furnace slag, and fly ash to form a grout slurry which is mechanically pumped into concrete disposal cells that compose the Saltstone Disposal Facility (SDF). The solidified grout is termed “saltstone”. Cementitious materials play a prominent role in the design and long-term performance of the SDF. The saltstone grout exhibits low permeability and diffusivity, and thus represents a physical barrier to waste release. The waste form is also reducing, which creates a chemical barrier to waste release for certain key radionuclides, notably Tc-99. Similarly, the concrete shell of an SDF disposal unit (SDU) represents an additional physical and chemical barrier to radionuclide release to the environment. Together the waste form and the SDU compose a robust containment structure at the time of facility closure. However, the physical and chemical state of cementitious materials will evolve over time through a variety of phenomena, leading to degraded barrier performance over Performance Assessment (PA) timescales of thousands to tens of thousands of years. Previous studies of cementitious material degradation in the context of low-level waste disposal have identified sulfate attack, carbonation influenced steel corrosion, and decalcification (primary constituent leaching) as the primary chemical degradation phenomena of most relevance to SRS exposure conditions. In this study, degradation time scales for each of these three degradation phenomena are estimated for saltstone and concrete associated with each SDU type under conservative, nominal, and best estimate assumptions. The nominal value (NV) is an intermediate result that is more probable than the conservative

  10. On the combined use of radar systems for multi-scale imaging of transport infrastructures

    NASA Astrophysics Data System (ADS)

    Catapano, I.; Bavusi, M.; Loperte, A.; Crocco, L.; Soldovieri, F.

    2012-04-01

    Ground Penetrating Radar (GPR) systems are worth to be considered as in situ non invasive diagnostic tools capable of assessing stability and integrity of transport infrastructures. As a matter of fact, by exploiting the interactions among probing electromagnetic waves and hidden objects, they provide images of the inner status of the spatial region under test from which infer risk factors, such as deformations and oxidization of the reinforcement bars as well as water infiltrations, crack and air gaps. With respect to the assessment of concrete infrastructures integrity, the reconstruction capabilities of GPR systems have been widely investigated [1,2]. However, the demand for diagnostic tools capable of providing detailed and real time information motivates the design and the performance evaluation of novel technologies and data processing methodologies aimed not only to effectively detect hidden anomalies but also to estimate their geometrical features. In this framework, this communication aims at investigating the advantages offered by the joint use of two GPR systems both of them equipped with a specific tomographic imaging approach. The first considered system is a time domain GPR equipped with a 1.5GHz shielded antenna, which is suitable for quick and good resolution surveys of the shallower layers of the structure. As second system, the holographic radar Rascan-4/4000 [3,4] is taken into account, due to its capability of providing holograms of hidden targets from the amplitude of the interference signal arising between the backscattered field and a reference signal. The imaging capabilities of both the GPR tools are enhanced by means of model based data processing approaches, which afford the imaging as a linear inverse scattering problem. Mathematical details on the inversion strategies will be provided at the conference. The combined use of the above GPR systems allows to perform multi-resolution surveys of the region under test, whose aim is, first of

  11. MULTISCALE THERMOHYDROLOGIC MODEL

    SciTech Connect

    T.A. Buscheck

    2001-12-21

    The purpose of the Multiscale Thermohydrologic Model (MSTHM) is to describe the thermohydrologic evolution of the near-field environment (NFE) and engineered barrier system (EBS) throughout the potential high-level nuclear waste repository at Yucca Mountain for a particular engineering design (CRWMS M&O 2000c). The process-level model will provide thermohydrologic (TH) information and data (such as in-drift temperature, relative humidity, liquid saturation, etc.) for use in other technical products. This data is provided throughout the entire repository area as a function of time. The MSTHM couples the Smeared-heat-source Drift-scale Thermal-conduction (SDT), Line-average-heat-source Drift-scale Thermohydrologic (LDTH), Discrete-heat-source Drift-scale Thermal-conduction (DDT), and Smeared-heat-source Mountain-scale Thermal-conduction (SMT) submodels such that the flow of water and water vapor through partially-saturated fractured rock is considered. The MSTHM accounts for 3-D drift-scale and mountain-scale heat flow, repository-scale variability of stratigraphy and infiltration flux, and waste package (WP)-to-WP variability in heat output from WPs. All submodels use the nonisothermal unsaturated-saturated flow and transport (NUFT) simulation code. The MSTHM is implemented in several data-processing steps. The four major steps are: (1) submodel input-file preparation, (2) execution of the four submodel families with the use of the NUFT code, (3) execution of the multiscale thermohydrologic abstraction code (MSTHAC), and (4) binning and post-processing (i.e., graphics preparation) of the output from MSTHAC. Section 6 describes the MSTHM in detail. The objectives of this Analyses and Model Report (AMR) are to investigate near field (NF) and EBS thermohydrologic environments throughout the repository area at various evolution periods, and to provide TH data that may be used in other process model reports.

  12. Northeast Coastal Ocean Forecast System (NECOFS): A Multi-scale Global-Regional-Estuarine FVCOM Model

    NASA Astrophysics Data System (ADS)

    Beardsley, R. C.; Chen, C.

    2014-12-01

    The Northeast Coastal Ocean Forecast System (NECOFS) is a global-regional-estuarine integrated atmosphere/surface wave/ocean forecast model system designed for the northeast US coastal region covering a computational domain from central New Jersey to the eastern end of the Scotian Shelf. The present system includes 1) the mesoscale meteorological model WRF (Weather Research and Forecasting); 2) the regional-domain FVCOM covering the Gulf of Maine/Georges Bank/New England Shelf region (GOM-FVCOM); 3) the unstructured-grid surface wave model (FVCOM-SWAVE) modified from SWAN with the same domain as GOM-FVCOM; 3) the Mass coastal FVCOM with inclusion of inlets, estuaries and intertidal wetlands; and 4) three subdomain wave-current coupled inundation FVCOM systems in Scituate, MA, Hampton River, NH and Mass Bay, MA. GOM-FVCOM grid features unstructured triangular meshes with horizontal resolution of ~ 0.3-25 km and a hybrid terrain-following vertical coordinate with a total of 45 layers. The Mass coastal FVCOM grid is configured with triangular meshes with horizontal resolution up to ~10 m, and 10 layers in the vertical. Scituate, Hampton River and Mass Bay inundation model grids include both water and land with horizontal resolution up to ~5-10 m and 10 vertical layers. GOM-FVCOM is driven by surface forcing from WRF model output configured for the region (with 9-km resolution), the COARE3 bulk air-sea flux algorithm, local river discharges, and tidal forcing constructed by eight constituents and subtidal forcing on the boundary nested to the Global-FVCOM. SWAVE is driven by the same WRF wind field with wave forcing at the boundary nested to Wave Watch III configured for the northwestern Atlantic region. The Mass coastal FVCOM and three inundation models are connected with GOM-FVCOM through one-way nesting in the common boundary zones. The Mass coastal FVCOM is driven by the same surface forcing as GOM-FVCOM. The nesting boundary conditions for the inundation models

  13. Towards a virtual lung: multi-scale, multi-physics modelling of the pulmonary system

    PubMed Central

    Burrowes, K.S; Swan, A.J; Warren, N.J; Tawhai, M.H

    2008-01-01

    The essential function of the lung, gas exchange, is dependent on adequate matching of ventilation and perfusion, where air and blood are delivered through complex branching systems exposed to regionally varying transpulmonary and transmural pressures. Structure and function in the lung are intimately related, yet computational models in pulmonary physiology usually simplify or neglect structure. The geometries of the airway and vascular systems and their interaction with parenchymal tissue have an important bearing on regional distributions of air and blood, and therefore on whole lung gas exchange, but this has not yet been addressed by modelling studies. Models for gas exchange have typically incorporated considerable detail at the level of chemical reactions, with little thought for the influence of structure. To date, relatively little attention has been paid to modelling at the cellular or subcellular level in the lung, or to linking information from the protein structure/interaction and cellular levels to the operation of the whole lung. We review previous work in developing anatomically based models of the lung, airways, parenchyma and pulmonary vasculature, and some functional studies in which these models have been used. Models for gas exchange at several spatial scales are briefly reviewed, and the challenges and benefits from modelling cellular function in the lung are discussed. PMID:18593661

  14. Multi-scale InSAR analysis of aseismic creep across the San Andreas, Calevaras,and Hayward Fault systems

    NASA Astrophysics Data System (ADS)

    Agram, P. S.; Simons, M.

    2011-12-01

    We apply the Multi-scale Interferometric Time-series (MInTS) technique, developed at Caltech,to study spatial variations in aseismic creep across the San Andreas, Calaveras and Hayward Faultsystems in Central California.Interferometric Synthetic Aperture Radar (InSAR) Time-series methods estimate the spatio-temporal evolution of surface deformation using multiple SAR interferograms. Traditional time-series analysis techniques like persistent scatterers and short baseline methods assume the statistical independence of InSAR phase measurements over space and time when estimating deformation. However, existing atmospheric phase screen models clearly show that noise in InSAR phase observations is correlated over the spatial domain. MInTS is an approach designed to exploit the correlation of phase observations over space to significantly improve the signal-to-noise ratio in the estimated deformation time-series compared to the traditional time-series InSAR techniques. The MInTS technique reduces the set of InSAR observations to a set of almost uncorrelated observations at various spatial scales using wavelets. Traditional inversion techniques can then be applied to the wavelet coefficients more effectively. Creep across the Central San Andreas Fault and the Hayward Fault has been studied previously using C-band (6 cm wavelength) ERS data, but detailed analysis of the transition zone between the San Andreas and Hayward Faults was not possible due to severe decorrelation. Improved coherence at L-band (24 cm wavelength) significantly improves the spatial coverage of the estimated deformation signal in our ALOS PALSAR data set. We analyze 450 ALOS PALSAR interferograms processed using 175 SAR images acquired between Dec 2006 and Dec 2010 that cover the area along the San Andreas Fault System from Richmond in the San Francisco Bay Area to Maricopa in the San Joaquin Valley.We invert the InSAR phase observations to estimate the constant Line-of-Sight (LOS) deformation

  15. Text Stream Trend Analysis using Multiscale Visual Analytics with Applications to Social Media Systems

    SciTech Connect

    Steed, Chad A; Beaver, Justin M; BogenII, Paul L.; Drouhard, Margaret MEG G; Pyle, Joshua M

    2015-01-01

    In this paper, we introduce a new visual analytics system, called Matisse, that allows exploration of global trends in textual information streams with specific application to social media platforms. Despite the potential for real-time situational awareness using these services, interactive analysis of such semi-structured textual information is a challenge due to the high-throughput and high-velocity properties. Matisse addresses these challenges through the following contributions: (1) robust stream data management, (2) automated sen- timent/emotion analytics, (3) inferential temporal, geospatial, and term-frequency visualizations, and (4) a flexible drill-down interaction scheme that progresses from macroscale to microscale views. In addition to describing these contributions, our work-in-progress paper concludes with a practical case study focused on the analysis of Twitter 1% sample stream information captured during the week of the Boston Marathon bombings.

  16. A multiscale electrical survey of a lateritic soil system in the rain forest of Cameroon

    NASA Astrophysics Data System (ADS)

    Robain, Henri; Descloitres, Marc; Ritz, Michel; Atangana, Quantin Yene

    1996-06-01

    Resistivity investigations were carried out on an elementary watershed in SW Cameroon, firstly to assess the applicability of direct-current (DC) resistivity methods to solve various pedological problems in intertropical regions, and subsequently to determine the relationships between electrical resistivities and pedological properties of lateritic soil systems. The survey included measurements in pits with a small Wenner fixed-spacing array (SWA), vertical electrical soundings (VES) and vertical electrical "quick soundings" (VEQS) both using the Schlumberger configuration. The VES data were interpreted using a conventional multilayer inversion program to obtain best-fit models. Constraints to the interpretation of these data were provided by SWA and pedological information from existing observation pits. The results of the interpretation reveal five distinct geoelectrical layers overlying a resistive bedrock. The first is a thin organo-mineral upper layer with low resistivities in the range 250-450 Ωm. The second layer corresponds to micro-aggregated clayey materials and is more resistive (1300-1800 Ωm). The third represents the main part of ferruginous materials and is even more resistive (2000-4500 Ωm). The fourth corresponds to unsaturated saprolite and the last to saturated saprolite (ground water) with resistivities ranging from 800 to 1500 Ωm and from 150 to 250 Ωm, respectively. Estimates of soil volumes for the entire study area were obtained from VEQS interpretations. Most of the soil cover corresponds to saprolite (74%, {1}/{4} being saturated by ground water), while topsoil and ferruginous materials represent 14 and 12%, respectively. Finally, geophysical results based upon 1-D inversion provide a satisfactory approximation of the various lateritic components' 3-D geometry over the watershed. The study provides original quantitative results concerning the behaviour of intertropical soil systems as well as some geomorphological keys for soil mapping

  17. EMAPS: An Efficient Multiscale Approach to Plasma Systems with Non-MHD Scale Effects

    SciTech Connect

    Omelchenko, Yuri A.; Karimabadi, Homa

    2014-10-14

    Using Discrete-Event Simulation (DES) as a novel paradigm for time integration of large-scale physics-driven systems, we have achieved significant breakthroughs in simulations of multi-dimensional magnetized plasmas where ion kinetic and finite Larmor radius (FLR) and Hall effects play a crucial role. For these purposes we apply a unique asynchronous simulation tool: a parallel, electromagnetic Particle-in-Cell (PIC) code, HYPERS (Hybrid Particle Event-Resolved Simulator), which treats plasma electrons as a charge neutralizing fluid and solves a self-consistent set of non-radiative Maxwell, electron fluid equations and ion particle equations on a structured computational grid. HYPERS enables adaptive local time steps for particles, fluid elements and electromagnetic fields. This ensures robustness (stability) and efficiency (speed) of highly dynamic and nonlinear simulations of compact plasma systems such spheromaks, FRCs, ion beams and edge plasmas. HYPERS is a unique asynchronous code that has been designed to serve as a test bed for developing multi-physics applications not only for laboratory plasma devices but generally across a number of plasma physics fields, including astrophysics, space physics and electronic devices. We have made significant improvements to the HYPERS core: (1) implemented a new asynchronous magnetic field integration scheme that preserves local divB=0 to within round-off errors; (2) Improved staggered-grid discretizations of electric and magnetic fields. These modifications have significantly enhanced the accuracy and robustness of 3D simulations. We have conducted first-ever end-to-end 3D simulations of merging spheromak plasmas. The preliminary results show: (1) tilt-driven relaxation of a freely expanding spheromak to an m=1 Taylor helix configuration and (2) possibility of formation of a tilt-stable field-reversed configuration via merging and magnetic reconnection of two double-sided spheromaks with opposite helicities.

  18. Based on a multi-agent system for multi-scale simulation and application of household's LUCC: a case study for Mengcha village, Mizhi county, Shaanxi province.

    PubMed

    Chen, Hai; Liang, Xiaoying; Li, Rui

    2013-01-01

    Multi-Agent Systems (MAS) offer a conceptual approach to include multi-actor decision making into models of land use change. Through the simulation based on the MAS, this paper tries to show the application of MAS in the micro scale LUCC, and reveal the transformation mechanism of difference scale. This paper starts with a description of the context of MAS research. Then, it adopts the Nested Spatial Choice (NSC) method to construct the multi-scale LUCC decision-making model. And a case study for Mengcha village, Mizhi County, Shaanxi Province is reported. Finally, the potentials and drawbacks of the following approach is discussed and concluded. From our design and implementation of the MAS in multi-scale model, a number of observations and conclusions can be drawn on the implementation and future research directions. (1) The use of the LUCC decision-making and multi-scale transformation framework provides, according to us, a more realistic modeling of multi-scale decision making process. (2) By using continuous function, rather than discrete function, to construct the decision-making of the households is more realistic to reflect the effect. (3) In this paper, attempts have been made to give a quantitative analysis to research the household interaction. And it provides the premise and foundation for researching the communication and learning among the households. (4) The scale transformation architecture constructed in this paper helps to accumulate theory and experience for the interaction research between the micro land use decision-making and the macro land use landscape pattern. Our future research work will focus on: (1) how to rational use risk aversion principle, and put the rule on rotation between household parcels into model. (2) Exploring the methods aiming at researching the household decision-making over a long period, it allows us to find the bridge between the long-term LUCC data and the short-term household decision-making. (3) Researching the

  19. Dielectric response based characterization and strength prediction of cementitious materials

    NASA Astrophysics Data System (ADS)

    Manchiryal, Ram Kishore

    Electrical property based methods are powerful tools to sense the properties of cement based materials. Among the several non-invasive investigative techniques, those based on monitoring the electrical properties during the initial setting and in the subsequent hardening period have immense potential in performance prediction of concrete. Electrical impedance spectroscopy (EIS) has emerged as one of the promising techniques to non-invasively probe the microstructure and property development in cement based materials. This thesis reports the results of a systematic investigation carried out to understand the influence of material parameters on the dielectric response of cement pastes and concretes, and also a methodology to property prediction in cementitious system using electrical properties. The influence of cement type, water-to-cementing materials ratio (w/cm), and the presence of fly ash as a cement replacement material on the conductivity of cement pastes is studied. The electrical conductivity---time relationships of cement pastes and concretes are expressed using a model that facilitates the extraction of initial and final conductivities, and a characteristic time parameter. These terms are used to derive information about the microstructural changes occurring with time in cement pastes. The experimental results are subjected to a range analysis to isolate the significant factors and factor interactions that influence the initial and final conductivities as well as the time parameter from the conductivity-time model for concrete mixtures. The material parameters that influence the measured conductivity are identified and their influence quantified. The changes in dielectric constant and conductivity spectra of cement paste and concretes are attributed to the polarization phenomena. There is an observed dielectric enhancement for fly ash modified pastes. The dielectric response of concrete is very similar to that of pastes, and the effect of dilution by the

  20. Multiscale Dynamics in Micro-porous Fractured Systems: Theory and Experiments

    NASA Astrophysics Data System (ADS)

    Ling, B.; Battiato, I.; Tartakovsky, A. M.; Oostrom, M.

    2015-12-01

    Soils and rock systems exhibit surfaces with complex micro-scale topological features. Understanding flow and solute transport over micro-patterned surfaces is essential to improve our predictive understanding of transport in structurally heterogeneous porous media, which provides insight of many environmental processes including CO2 sequestration and bioremediation. We are interested in seeking the relationship between surface topological structure and its impact on solute transport. We consider a thin fracture embedded in a permeable porous matrix. By means of homogenization technique, we upscale the transport equation and obtain a macro-scale dispersion coefficient which depends on the geometrical characteristic of the matrix, i.e. porous layer permeability and width. This expression generalizes a number of former studies, including the classical form of the Aris-Taylor dispersion coefficient and more recent results based on the assumption of purely diffusive mass transport in the matrix. Based on the upscaled equation, we provide a two-dimensional solution for the concentration profiles both inside the fracture and the matrix. Finally, we show good agreement between our theoretical predictions and the experimental data performed on a series of microfluidic cells with different matrix geometries/permeabilities for a wide range of Peclet numbers.

  1. Multi-Scale Predictions of the Asian Monsoons in the NCEP Climate Forecast System

    NASA Astrophysics Data System (ADS)

    Yang, S.

    2013-12-01

    A comprehensive analysis of the major features of the Asian monsoon system in the NCEP Climate Forecast System version 2 (CFSv2) and predictions of the monsoon by the model has been conducted. The intraseasonal-to-interannual variations of both summer monsoon and winter monsoon, as well as the annual cycles of monsoon climate, are focused. Features of regional monsoons including the monsoon phenomena over South Asia, East Asia, and Southeast Asia are discussed. The quasi-biweekly oscillation over tropical Asia and the Mei-yu climate over East Asia are also investigated. Several aspects of monsoon features including the relationships between monsoon and ENSO (including different types of ENSO: eastern Pacific warming and central Pacific warming), extratropical effects, dependence on time leads (initial conditions), regional monsoon features, and comparison between CFSv2 and CFS version 1 (CFSv1) are particularly emphasized. Large-scale characteristics of the Asian summer monsoon including several major dynamical monsoon indices and their associated precipitation patterns can be predicted several months in advance. The skill of predictions of the monsoon originates mostly from the impact of ENSO. It is found that large predictability errors occur in first three lead months and they only change slightly as lead time increases. The large errors in the first three lead months are associated with the large errors in surface thermal condition and atmospheric circulation in the central and eastern Pacific and the African continent. In addition, the response of the summer monsoon to ENSO becomes stronger with increase in lead time. The CFSv2 successfully simulates several major features of the East Asian winter monsoon and its relationships with the Arctic Oscillation, the East Asian subtropical jet, the East Asian trough, the Siberian high, and the lower-tropospheric winds. Surprisingly, the upper-tropospheric winds over the middle-high latitudes can be better simulated

  2. Multiscale Modeling in Computational Biomechanics: Determining Computational Priorities and Addressing Current Challenges

    SciTech Connect

    Tawhai, Merryn; Bischoff, Jeff; Einstein, Daniel R.; Erdemir, Ahmet; Guess, Trent; Reinbolt, Jeff

    2009-05-01

    Abstract In this article, we describe some current multiscale modeling issues in computational biomechanics from the perspective of the musculoskeletal and respiratory systems and mechanotransduction. First, we outline the necessity of multiscale simulations in these biological systems. Then we summarize challenges inherent to multiscale biomechanics modeling, regardless of the subdiscipline, followed by computational challenges that are system-specific. We discuss some of the current tools that have been utilized to aid research in multiscale mechanics simulations, and the priorities to further the field of multiscale biomechanics computation.

  3. Short fiber-reinforced cementitious composites manufactured by extrusion technology

    NASA Astrophysics Data System (ADS)

    Mu, Bin

    The use of short fibers in the cement-based composites is more preferable due to the simplicity and economic nature in fabrication. The short fiber-reinforced cementitious composite (SFRCC) manufactured by the extrusion method show a great improvement in both strength and toughness as compared to the fiber-reinforced composites made by traditional casting methods. This improvement can be attributed to the achievement of low porosity and good interfacial bond in SFRCC under high shear and compressive stress during the extrusion process. In the present study, products of cylinders, sheets, pipes and honeycomb panels incorporating various mineral admixtures such as slag, silica fume, and metakaolin have been manufactured by the extrusion technology. Two kinds of short fibers, ductile polyvinyl alcohol (PVA) fibers and stronger but less ductile glass fibers, were used as the reinforcement in the products. After the specimens were extruded, tension, bending and impact tests were performed to study the mechanical properties of these products. The rheology test was performed for each mix to determine its viscoelastic properties. In addition, X-ray diffraction (XRD) and scanning electronic microscopy (SEM) technology were employed to get an insight view of the mechanism. A freezing and thawing experiment (ASTM C666) was also carried to investigate the durability of the specimens. Based on these experimental results, the reinforcing behaviors of these two short fibers were investigated. The enhancing effects of silica fume and metakaolin on the extrudates were compared and discussed. Finally, the optimum amount of silica fume and slag was proposed. Since the key point for a successful extrusion is the properly designed rheology which controls both internal and external flow properties of extrudate, a nonlinear viscoelastic model was applied to investigate the rheological behavior of a movable fresh cementitious composite in an extruder channel. The velocity profile of the

  4. Quantifying rock's structural fabric: a multi-scale hierarchical approach to natural fracture systems and stochastic modelling

    NASA Astrophysics Data System (ADS)

    Hardebol, Nico; Bertotti, Giovanni; Weltje, Gert Jan

    2014-05-01

    We propose the description of fracture-fault systems in terms of a multi-scale hierarchical network. In most generic form, such arrangement is referred to as a structural fabric and applicable across the length scale spectrum. The statistical characterisation combines the fracture length and orientation distributions and intersection-termination relationships. The aim is a parameterised description of the network that serves as input in stochastic network simulations that should reproduce the essence of natural fracture networks and encompass its variability. The quality of the stochastically generated fabric is determined by comparison with deterministic descriptions on which the model parameterisation is based. Both the deterministic and stochastic derived fracture network description can serve as input in fluid flow or mechanical simulations that accounts explicitly for the discrete features and the response of the system can be compared. The deterministic description of our current study in the framework of tight gas reservoirs is obtained from coastal pavements that expose a horizontal slice through a fracture-fault network system in fine grained sediments in Yorkshire, UK. Fracture hierarchies have often been described at one observation scale as a two-tier hierarchy in terms of 1st order systematic joints and 2nd order cross-joints. New in our description is the bridging between km-sized faults with notable displacement down to sub-meter scale shear and opening mode fractures. This study utilized a drone to obtain cm-resolution imagery of pavements from ~30m altitude and the large coverage up to 1-km by flying at a ~80m. This unique set of images forms the basis for the digitizing of the fracture-fault pattern and helped determining the nested nature of the network as well as intersection and abutment relationships. Fracture sets were defined from the highest to lowest hierarchical order and probability density functions were defined for the length

  5. Effects of Iron Oxides on the Rheological Properties of Cementitious Slurry

    SciTech Connect

    Chung, Chul-Woo; Chun, Jaehun; Wang, Guohui; Um, Wooyong

    2014-04-02

    Iron oxide has been considered a promising host for immobilizing and encapsulating radioactive 99Tc (t1/2=2.1x105 year), which significantly enhances the stability of 99Tc within a cementitious waste form. However, the flow behavior of cementitious slurry containing iron oxide has never been investigated to ensure its workability, which directly influences the preparation and performance of the cementitious waste form monolith. Variation in the rheological properties of the cementitious slurry were studied using rheometry and ultrasonic wave reflection to understand the effects of various iron oxides (magnetite, hematite, ferrihydrite, and goethite) during the cement setting and stiffening processes. The rheological behavior significantly varied with the addition of different chemical compounds of iron oxides. Complementary microscopic characteristics such as colloidal vibration currents, morphology, and particle size distributions further suggest that the most adverse alteration of cement setting and stiffening behavior caused by the presence of goethite may be attributed to its acicular shape.

  6. Predicting the Probability of Failure of Cementitious Sewer Pipes Using Stochastic Finite Element Method.

    PubMed

    Alani, Amir M; Faramarzi, Asaad

    2015-06-10

    In this paper, a stochastic finite element method (SFEM) is employed to investigate the probability of failure of cementitious buried sewer pipes subjected to combined effect of corrosion and stresses. A non-linear time-dependant model is used to determine the extent of concrete corrosion. Using the SFEM, the effects of different random variables, including loads, pipe material, and corrosion on the remaining safe life of the cementitious sewer pipes are explored. A numerical example is presented to demonstrate the merit of the proposed SFEM in evaluating the effects of the contributing parameters upon the probability of failure of cementitious sewer pipes. The developed SFEM offers many advantages over traditional probabilistic techniques since it does not use any empirical equations in order to determine failure of pipes. The results of the SFEM can help the concerning industry (e.g., water companies) to better plan their resources by providing accurate prediction for the remaining safe life of cementitious sewer pipes.

  7. Multiscale System Theory

    DTIC Science & Technology

    1990-02-21

    ac, 3 respectively, and the swTwl’s are matrix coefficients. In this writing we implicitly assume that all simplifications (2.17, 2.18, 2.19) have been...associate with S the following Hankel matrix : ’H(S)ij = SwTt where the monomials (w)i>0 are ordered according to the increasing degree with priority...such a basis, and set q Onk - where 0 denotes the Kronecker product, and the identity matrix I is of suitable dimension for eqn. (3.3) to be consistent

  8. Differential Geometry Based Multiscale Models

    PubMed Central

    Wei, Guo-Wei

    2010-01-01

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

  9. Differential geometry based multiscale models.

    PubMed

    Wei, Guo-Wei

    2010-08-01

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

  10. Cementitious Stabilization of Mixed Wastes with High Salt Loadings

    SciTech Connect

    Spence, R.D.; Burgess, M.W.; Fedorov, V.V.; Downing, D.J.

    1999-04-01

    Salt loadings approaching 50 wt % were tolerated in cementitious waste forms that still met leach and strength criteria, addressing a Technology Deficiency of low salt loadings previously identified by the Mixed Waste Focus Area. A statistical design quantified the effect of different stabilizing ingredients and salt loading on performance at lower loadings, allowing selection of the more effective ingredients for studying the higher salt loadings. In general, the final waste form needed to consist of 25 wt % of the dry stabilizing ingredients to meet the criteria used and 25 wt % water to form a workable paste, leaving 50 wt % for waste solids. The salt loading depends on the salt content of the waste solids but could be as high as 50 wt % if all the waste solids are salt.

  11. Multiscale model approach for magnetization dynamics simulations

    NASA Astrophysics Data System (ADS)

    De Lucia, Andrea; Krüger, Benjamin; Tretiakov, Oleg A.; Kläui, Mathias

    2016-11-01

    Simulations of magnetization dynamics in a multiscale environment enable the rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a multiscale magnetization dynamics simulation approach that can be applied to large systems with spin structures that vary locally on small length scales. To implement this, the conventional micromagnetic simulation framework has been expanded to include a multiscale solving routine. The software selectively simulates different regions of a ferromagnetic sample according to the spin structures located within in order to employ a suitable discretization and use either a micromagnetic or an atomistic model. To demonstrate the validity of the multiscale approach, we simulate the spin wave transmission across the regions simulated with the two different models and different discretizations. We find that the interface between the regions is fully transparent for spin waves with frequency lower than a certain threshold set by the coarse scale micromagnetic model with no noticeable attenuation due to the interface between the models. As a comparison to exact analytical theory, we show that in a system with a Dzyaloshinskii-Moriya interaction leading to spin spirals, the simulated multiscale result is in good quantitative agreement with the analytical calculation.

  12. A multi-scale cardiovascular system model can account for the load-dependence of the end-systolic pressure-volume relationship

    PubMed Central

    2013-01-01

    Background The end-systolic pressure-volume relationship is often considered as a load-independent property of the heart and, for this reason, is widely used as an index of ventricular contractility. However, many criticisms have been expressed against this index and the underlying time-varying elastance theory: first, it does not consider the phenomena underlying contraction and second, the end-systolic pressure volume relationship has been experimentally shown to be load-dependent. Methods In place of the time-varying elastance theory, a microscopic model of sarcomere contraction is used to infer the pressure generated by the contraction of the left ventricle, considered as a spherical assembling of sarcomere units. The left ventricle model is inserted into a closed-loop model of the cardiovascular system. Finally, parameters of the modified cardiovascular system model are identified to reproduce the hemodynamics of a normal dog. Results Experiments that have proven the limitations of the time-varying elastance theory are reproduced with our model: (1) preload reductions, (2) afterload increases, (3) the same experiments with increased ventricular contractility, (4) isovolumic contractions and (5) flow-clamps. All experiments simulated with the model generate different end-systolic pressure-volume relationships, showing that this relationship is actually load-dependent. Furthermore, we show that the results of our simulations are in good agreement with experiments. Conclusions We implemented a multi-scale model of the cardiovascular system, in which ventricular contraction is described by a detailed sarcomere model. Using this model, we successfully reproduced a number of experiments that have shown the failing points of the time-varying elastance theory. In particular, the developed multi-scale model of the cardiovascular system can capture the load-dependence of the end-systolic pressure-volume relationship. PMID:23363818

  13. Expanded Large-Scale Forcing Properties Derived from the Multiscale Data Assimilation System and Its Application to Single-Column Models

    NASA Astrophysics Data System (ADS)

    Feng, S.; Li, Z.; Liu, Y.; Lin, W.; Toto, T.; Vogelmann, A. M.; Fridlind, A. M.

    2013-12-01

    We present an approach to derive large-scale forcing that is used to drive single-column models (SCMs) and cloud resolving models (CRMs)/large eddy simulation (LES) for evaluating fast physics parameterizations in climate models. The forcing fields are derived by use of a newly developed multi-scale data assimilation (MS-DA) system. This DA system is developed on top of the NCEP Gridpoint Statistical Interpolation (GSI) System and is implemented in the Weather Research and Forecasting (WRF) model at a cloud resolving resolution of 2 km. This approach has been applied to the generation of large scale forcing for a set of Intensive Operation Periods (IOPs) over the Atmospheric Radiation Measurement (ARM) Climate Research Facility's Southern Great Plains (SGP) site. The dense ARM in-situ observations and high-resolution satellite data effectively constrain the WRF model. The evaluation shows that the derived forcing displays accuracies comparable to the existing continuous forcing product and, overall, a better dynamic consistency with observed cloud and precipitation. One important application of this approach is to derive large-scale hydrometeor forcing and multiscale forcing, which is not provided in the existing continuous forcing product. It is shown that the hydrometeor forcing poses an appreciable impact on cloud and precipitation fields in the single-column model simulations. The large-scale forcing exhibits a significant dependency on domain-size that represents SCM grid-sizes. Subgrid processes often contribute a significant component to the large-scale forcing, and this contribution is sensitive to the grid-size and cloud-regime.

  14. Nanomechanics and Multiscale Modeling of Sustainable Concretes

    NASA Astrophysics Data System (ADS)

    Zanjani Zadeh, Vahid

    The work presented in this dissertation is aimed to implement and further develop the recent advances in material characterization for porous and heterogeneous materials and apply these advances to sustainable concretes. The studied sustainable concretes were concrete containing fly ash and slag, Kenaf fiber reinforced concrete, and lightweight aggregate concrete. All these cement-based materials can be categorized as sustainable concrete, by achieving concrete with high strength while reducing cement consumption. The nanoindentation technique was used to infer the nanomechanical properties of the active hydration phases in bulk cement paste. Moreover, the interfacial transition zone (ITZ) of lightweight aggregate, normal aggregate, and Kenaf fibers were investigated using nanoindentation and imagine techniques, despite difficulties regarding characterizing this region. Samples were also tested after exposure to high temperature to evaluate the damage mechanics of sustainable concretes. It has been shown that there is a direct correlation between the nature of the nanoscale structure of a cement-based material with its macroscopic properties. This was addressed in two steps in this dissertation: (i) Nanoscale characterization of sustainable cementitious materials to understand the different role of fly ash, slag, lightweight aggregate, and Kenaf fibers on nanoscale (ii) Link the nanoscale mechanical properties to macroscale ones with multiscale modeling. The grid indentation technique originally developed for normal concrete was extended to sustainable concretes with more complex microstructure. The relation between morphology of cement paste materials and submicron mechanical properties, indentation modulus, hardness, and dissipated energy is explained in detail. Extensive experimental and analytical approaches were focused on description of the materials' heterogeneous microstructure as function of their composition and physical phenomenon. Quantitative

  15. REVIEW OF MECHANISTIC UNDERSTANDING AND MODELING AND UNCERTAINTY ANALYSIS METHODS FOR PREDICTING CEMENTITIOUS BARRIER PERFORMANCE

    SciTech Connect

    Langton, C.; Kosson, D.

    2009-11-30

    Cementitious barriers for nuclear applications are one of the primary controls for preventing or limiting radionuclide release into the environment. At the present time, performance and risk assessments do not fully incorporate the effectiveness of engineered barriers because the processes that influence performance are coupled and complicated. Better understanding the behavior of cementitious barriers is necessary to evaluate and improve the design of materials and structures used for radioactive waste containment, life extension of current nuclear facilities, and design of future nuclear facilities, including those needed for nuclear fuel storage and processing, nuclear power production and waste management. The focus of the Cementitious Barriers Partnership (CBP) literature review is to document the current level of knowledge with respect to: (1) mechanisms and processes that directly influence the performance of cementitious materials (2) methodologies for modeling the performance of these mechanisms and processes and (3) approaches to addressing and quantifying uncertainties associated with performance predictions. This will serve as an important reference document for the professional community responsible for the design and performance assessment of cementitious materials in nuclear applications. This review also provides a multi-disciplinary foundation for identification, research, development and demonstration of improvements in conceptual understanding, measurements and performance modeling that would be lead to significant reductions in the uncertainties and improved confidence in the estimating the long-term performance of cementitious materials in nuclear applications. This report identifies: (1) technology gaps that may be filled by the CBP project and also (2) information and computational methods that are in currently being applied in related fields but have not yet been incorporated into performance assessments of cementitious barriers. The various

  16. CEMENTITIOUS GROUT FOR CLOSING SRS HIGH LEVEL WASTE TANKS - #12315

    SciTech Connect

    Langton, C.; Burns, H.; Stefanko, D.

    2012-01-10

    In 1997, the first two United States Department of Energy (US DOE) high level waste tanks (Tanks 17-F and 20-F: Type IV, single shell tanks) were taken out of service (permanently closed) at the Savannah River Site (SRS). In 2012, the DOE plans to remove from service two additional Savannah River Site (SRS) Type IV high-level waste tanks, Tanks 18-F and 19-F. These tanks were constructed in the late 1950's and received low-heat waste and do not contain cooling coils. Operational closure of Tanks 18-F and 19-F is intended to be consistent with the applicable requirements of the Resource Conservation and Recovery Act (RCRA) and the Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) and will be performed in accordance with South Carolina Department of Health and Environmental Control (SCDHEC). The closure will physically stabilize two 4.92E+04 cubic meter (1.3 E+06 gallon) carbon steel tanks and isolate and stabilize any residual contaminants left in the tanks. The closure will also fill, physically stabilize and isolate ancillary equipment abandoned in the tanks. A Performance Assessment (PA) has been developed to assess the long-term fate and transport of residual contamination in the environment resulting from the operational closure of the F-Area Tank Farm (FTF) waste tanks. Next generation flowable, zero-bleed cementitious grouts were designed, tested, and specified for closing Tanks 18-F and 19-F and for filling the abandoned equipment. Fill requirements were developed for both the tank and equipment grouts. All grout formulations were required to be alkaline with a pH of 12.4 and chemically reduction potential (Eh) of -200 to -400 to stabilize selected potential contaminants of concern. This was achieved by including Portland cement and Grade 100 slag in the mixes, respectively. Ingredients and proportions of cementitious reagents were selected and adjusted, respectively, to support the mass placement strategy developed by closure

  17. Nanomodification of Cementitious Materials: Fresh State and Early Age

    NASA Astrophysics Data System (ADS)

    Kawashima, Shiho

    Concrete is heterogeneous at all length scales and its microstructure evolves continuously over decades. Through the use of nanoparticles, it is possible to alter the microstructure of cementitious materials from within the first microsecond to control its rheological and eventual mechanical properties. The continued development of this technology hinges on adopting a materials science approach to achieve proper processing and measurement techniques, both of which are investigated in this study. Novel rheological methods are implemented to evaluate the fresh-state properties of cement pastes modified with nano-sized attapulgite clays. Previous studies have demonstrated that clays can reduce the lateral pressure exerted on formwork by self-consolidating concrete (SCC). It is hypothesized that this is tied to the influence of clays on two rheological properties of SCC: material cohesion and structural rebuilding. Therefore the effect of clays on adhesive properties is measured by the tack test and rate of rebuilding is evaluated by measuring relaxation time during creep. In addition, due to the complexity of cement rheology, i.e. simultaneous thixotropic rebuilding and hydration, the results are supplemented with a measure of the viscoelastic properties obtained through oscillatory shear rheometry. It is found that clays significantly increase cohesion and accelerate structural recovery of cement pastes. The results also indicate that the tack test is a suitable method for measuring the adhesive properties and structural evolution of cementitious materials in the fresh state. The potential of calcium carbonate (CaCO3) nanoparticles in improving the early-age properties of fly ash-cement pastes is investigated. The focus is on dispersing the CaCO3 nanoparticles to enhance their effect and limit the addition level necessary. The selected approach involves sonication in an aqueous medium and use of surfactant. Degree of dispersion and stability are quantitatively

  18. INTEGRATION OF THE BIOGENIC EMISSIONS INVENTORY SYSTEM (BEIS3) INTO THE COMMUNITY MULTISCALE AIR QUALITY MODELING SYSTEM

    EPA Science Inventory

    The importance of biogenic emissions for regional air quality modeling is generally recognized [Guenther et al., 2000]. Since the 1980s, biogenic emission estimates have been derived from algorithms such as the Biogenic Emissions Inventory System (BEIS) [Pierce et. al., 1998]....

  19. Multiscale information modelling for heart morphogenesis

    NASA Astrophysics Data System (ADS)

    Abdulla, T.; Imms, R.; Schleich, J. M.; Summers, R.

    2010-07-01

    Science is made feasible by the adoption of common systems of units. As research has become more data intensive, especially in the biomedical domain, it requires the adoption of a common system of information models, to make explicit the relationship between one set of data and another, regardless of format. This is being realised through the OBO Foundry to develop a suite of reference ontologies, and NCBO Bioportal to provide services to integrate biomedical resources and functionality to visualise and create mappings between ontology terms. Biomedical experts tend to be focused at one level of spatial scale, be it biochemistry, cell biology, or anatomy. Likewise, the ontologies they use tend to be focused at a particular level of scale. There is increasing interest in a multiscale systems approach, which attempts to integrate between different levels of scale to gain understanding of emergent effects. This is a return to physiological medicine with a computational emphasis, exemplified by the worldwide Physiome initiative, and the European Union funded Network of Excellence in the Virtual Physiological Human. However, little work has been done on how information modelling itself may be tailored to a multiscale systems approach. We demonstrate how this can be done for the complex process of heart morphogenesis, which requires multiscale understanding in both time and spatial domains. Such an effort enables the integration of multiscale metrology.

  20. Development of Semantic Description for Multiscale Models of Thermo-Mechanical Treatment of Metal Alloys

    NASA Astrophysics Data System (ADS)

    Macioł, Piotr; Regulski, Krzysztof

    2016-08-01

    We present a process of semantic meta-model development for data management in an adaptable multiscale modeling framework. The main problems in ontology design are discussed, and a solution achieved as a result of the research is presented. The main concepts concerning the application and data management background for multiscale modeling were derived from the AM3 approach—object-oriented Agile multiscale modeling methodology. The ontological description of multiscale models enables validation of semantic correctness of data interchange between submodels. We also present a possibility of using the ontological model as a supervisor in conjunction with a multiscale model controller and a knowledge base system. Multiscale modeling formal ontology (MMFO), designed for describing multiscale models' data and structures, is presented. A need for applying meta-ontology in the MMFO development process is discussed. Examples of MMFO application in describing thermo-mechanical treatment of metal alloys are discussed. Present and future applications of MMFO are described.

  1. A uniformly accurate multiscale time integrator spectral method for the Klein-Gordon-Zakharov system in the high-plasma-frequency limit regime

    NASA Astrophysics Data System (ADS)

    Bao, Weizhu; Zhao, Xiaofei

    2016-12-01

    A multiscale time integrator sine pseudospectral (MTI-SP) method is presented for discretizing the Klein-Gordon-Zakharov (KGZ) system with a dimensionless parameter 0 < ε ≤ 1, which is inversely proportional to the plasma frequency. In the high-plasma-frequency limit regime, i.e. 0 < ε ≪ 1, the solution of the KGZ system propagates waves with amplitude at O (1) and wavelength at O (ε2) in time and O (1) in space, which causes significantly numerical burdens due to the high oscillation in time. The main idea of the numerical method is to carry out a multiscale decomposition by frequency (MDF) to the electric field component of the solution at each time step and then apply the sine pseudospectral discretization for spatial derivatives followed by using the exponential wave integrator in phase space for integrating the MDF and the equation of the ion density component. The method is explicit and easy to be implemented. Extensive numerical results show that the MTI-SP method converges uniformly and optimally in space with exponential convergence rate if the solution is smooth, and uniformly in time with linear convergence rate at O (τ) for ε ∈ (0 , 1 ] with τ time step size and optimally with quadratic convergence rate at O (τ2) in the regime when either ε = O (1) or 0 < ε ≤ τ. Thus the meshing strategy requirement (or ε-scalability) of the MTI-SP for the KGZ system in the high-plasma-frequency limit regime is τ = O (1) and h = O (1) for 0 < ε ≪ 1, which is significantly better than classical methods in the literatures. Finally, we apply the MTI-SP method to study the convergence rates of the KGZ system to its limiting models in the high-plasma-frequency limit and the interactions of bright solitons of the KGZ system, and to identify certain parameter regimes that the solution of the KGZ system will be blow-up in one dimension.

  2. Damage development, phase changes, transport properties, and freeze-thaw performance of cementitious materials exposed to chloride based salts

    NASA Astrophysics Data System (ADS)

    Farnam, Yaghoob

    Recently, there has been a dramatic increase in premature deterioration in concrete pavements and flat works that are exposed to chloride based salts. Chloride based salts can cause damage and deterioration in concrete due to the combination of factors which include: increased saturation, ice formation, salt crystallization, osmotic pressure, corrosion in steel reinforcement, and/or deleterious chemical reactions. This thesis discusses how chloride based salts interact with cementitious materials to (1) develop damage in concrete, (2) create new chemical phases in concrete, (3) alter transport properties of concrete, and (4) change the concrete freeze-thaw performance. A longitudinal guarded comparative calorimeter (LGCC) was developed to simultaneously measure heat flow, damage development, and phase changes in mortar samples exposed to sodium chloride (NaCl), calcium chloride (CaCl 2), and magnesium chloride (MgCl2) under thermal cycling. Acoustic emission and electrical resistivity measurements were used in conjunction with the LGCC to assess damage development and electrical response of mortar samples during cooling and heating. A low-temperature differential scanning calorimetry (LT-DSC) was used to evaluate the chemical interaction that occurs between the constituents of cementitious materials (i.e., pore solution, calcium hydroxide, and hydrated cement paste) and salts. Salts were observed to alter the classical phase diagram for a salt-water system which has been conventionally used to interpret the freeze-thaw behavior in concrete. An additional chemical phase change was observed for a concrete-salt-water system resulting in severe damage in cementitious materials. In a cementitious system exposed to NaCl, the chemical phase change occurs at a temperature range between -6 °C and 8 °C due to the presence of calcium sulfoaluminate phases in concrete. As a result, concrete exposed to NaCl can experience additional freeze-thaw cycles due to the chemical

  3. Monitoring the cementitious materials subjected to sulfate attack with optical fiber excitation Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Yue, Yanfei; Bai, Yun; Muhammed Basheer, P. A.; Boland, John J.; Wang, Jing Jing

    2013-10-01

    Formation of ettringite and gypsum from sulfate attack together with carbonation and chloride ingress have been considered as the most serious deterioration mechanisms of concrete structures. Although electrical resistance sensors and fiber optic chemical sensors could be used to monitor the latter two mechanisms on site, currently there is no system for monitoring the deterioration mechanisms of sulfate attack. In this paper, a preliminary study was carried out to investigate the feasibility of monitoring sulfate attack with optical fiber excitation Raman spectroscopy through characterizing the ettringite and gypsum formed in deteriorated cementitious materials under an optical fiber excitation + objective collection configuration. Bench-mounted Raman spectroscopy analysis was also conducted to validate the spectrum obtained from the fiber-objective configuration. The results showed that the expected Raman bands of ettringite and gypsum in the sulfate-attacked cement paste can be clearly identified by the optical fiber excitation Raman spectrometer and are in good agreement with those identified from bench-mounted Raman spectrometer. Therefore, based on these preliminary results, it is considered that there is a good potential for developing an optical fiber-based Raman system to monitor the deterioration mechanisms of concrete subjected to sulfate attack in the future.

  4. Nano-modification to improve the ductility of cementitious composites

    SciTech Connect

    Yeşilmen, Seda; Al-Najjar, Yazin; Balav, Mohammad Hatam; Şahmaran, Mustafa; Yıldırım, Gürkan; Lachemi, Mohamed

    2015-10-15

    Effect of nano-sized mineral additions on ductility of engineered cementitious composites (ECC) containing high volumes of fly ash was investigated at different hydration degrees. Various properties of ECC mixtures with different mineral additions were compared in terms of microstructural properties of matrix, fiber-matrix interface, and fiber surface to assess improvements in ductility. Microstructural characterization was made by measuring pore size distributions through mercury intrusion porosimetry (MIP). Hydration characteristics were assessed using thermogravimetric analysis/differential thermal analysis (TGA/DTA), and fiber-matrix interface and fiber surface characteristics were assessed using scanning electron microscopy (SEM) through a period of 90 days. Moreover, compressive and flexural strength developments were monitored for the same period. Test results confirmed that mineral additions could significantly improve both flexural strength and ductility of ECC, especially at early ages. Cheaper Nano-CaCO{sub 3} was more effective compared to nano-silica. However, the crystal structure of CaCO{sub 3} played a very important role in the range of expected improvements.

  5. An Analysis Platform for Multiscale Hydrogeologic Modeling with Emphasis on Hybrid Multiscale Methods

    SciTech Connect

    Scheibe, Timothy D.; Murphy, Ellyn M.; Chen, Xingyuan; Rice, Amy K.; Carroll, Kenneth C.; Palmer, Bruce J.; Tartakovsky, Alexandre M.; Battiato, Ilenia; Wood, Brian D.

    2015-01-01

    One of the most significant challenges facing hydrogeologic modelers is the disparity between those spatial and temporal scales at which fundamental flow, transport and reaction processes can best be understood and quantified (e.g., microscopic to pore scales, seconds to days) and those at which practical model predictions are needed (e.g., plume to aquifer scales, years to centuries). While the multiscale nature of hydrogeologic problems is widely recognized, technological limitations in computational and characterization restrict most practical modeling efforts to fairly coarse representations of heterogeneous properties and processes. For some modern problems, the necessary level of simplification is such that model parameters may lose physical meaning and model predictive ability is questionable for any conditions other than those to which the model was calibrated. Recently, there has been broad interest across a wide range of scientific and engineering disciplines in simulation approaches that more rigorously account for the multiscale nature of systems of interest. In this paper, we review a number of such approaches and propose a classification scheme for defining different types of multiscale simulation methods and those classes of problems to which they are most applicable. Our classification scheme is presented in terms of a flow chart (Multiscale Analysis Platform or MAP), and defines several different motifs of multiscale simulation. Within each motif, the member methods are reviewed and example applications are discussed. We focus attention on hybrid multiscale methods, in which two or more models with different physics described at fundamentally different scales are directly coupled within a single simulation. Very recently these methods have begun to be applied to groundwater flow and transport simulations, and we discuss these applications in the context of our classification scheme. As computational and characterization capabilities continue to

  6. DEMONSTRATION OF LEACHXS/ORCHESTRA CAPABILITIES BY SIMULATING CONSTITUENT RELEASE FROM A CEMENTITIOUS WASTE FORM IN A REINFORCED CONCRETE VAULT

    SciTech Connect

    Langton, C.; Meeussen, J.; Sloot, H.

    2010-03-31

    The objective of the work described in this report is to demonstrate the capabilities of the current version of LeachXS{trademark}/ORCHESTRA for simulating chemical behavior and constituent release processes in a range of applications that are relevant to the CBP. This report illustrates the use of LeachXS{trademark}/ORCHESTRA for the following applications: (1) Comparing model and experimental results for leaching tests for a range of cementitious materials including cement mortars, grout, stabilized waste, and concrete. The leaching test data includes liquid-solid partitioning as a function of pH and release rates based on laboratory column, monolith, and field testing. (2) Modeling chemical speciation of constituents in cementitious materials, including liquid-solid partitioning and release rates. (3) Evaluating uncertainty in model predictions based on uncertainty in underlying composition, thermodynamic, and transport characteristics. (4) Generating predominance diagrams to evaluate predicted chemical changes as a result of material aging using the example of exposure to atmospheric conditions. (5) Modeling coupled geochemical speciation and diffusion in a three layer system consisting of a layer of Saltstone, a concrete barrier, and a layer of soil in contact with air. The simulations show developing concentration fronts over a time period of 1000 years. (6) Modeling sulfate attack and cracking due to ettringite formation. A detailed example for this case is provided in a separate article by the authors (Sarkar et al. 2010). Finally, based on the computed results, the sensitive input parameters for this type of modeling are identified and discussed. The chemical speciation behavior of substances is calculated for a batch system and also in combination with transport and within a three layer system. This includes release from a barrier to the surrounding soil as a function of time. As input for the simulations, the physical and chemical properties of the

  7. Cementitious encapsulation of waste materials and/or contaminated soils containing heavy metals, to render them immobile

    SciTech Connect

    Stark, J.N.

    1994-01-04

    The present invention relates to the cementitious encapsulation of waste materials and/or contaminated soils containing heavy metals, to render them immobile, and particularly to the immobilization of metals, in regulated amounts, in the wastes. A waste product comprising the metals is provided. A mixture is prepared comprising the wastes and/or contaminated soils containing heavy metals, water, and a cementitious composition. The cementitious composition comprises magnesium oxide and magnesium chloride in proportions effective to produce, with the water, a magnesium oxychloride cement. The cementitious composition is present in an amount which, on setting, is effective to immobilize the metals in the waste and/or contaminated soils. The mixture of waste and/or contaminated soils and cementitious composition is introduced to a disposition site, and allowed to set and harden at the site. The present invention is particularly useful for the remedial treatment of landfill sites. No Drawings

  8. Multiscale Thermohydrologic Model

    SciTech Connect

    T. Buscheck

    2004-10-12

    The purpose of the multiscale thermohydrologic model (MSTHM) is to predict the possible range of thermal-hydrologic conditions, resulting from uncertainty and variability, in the repository emplacement drifts, including the invert, and in the adjoining host rock for the repository at Yucca Mountain. Thus, the goal is to predict the range of possible thermal-hydrologic conditions across the repository; this is quite different from predicting a single expected thermal-hydrologic response. The MSTHM calculates the following thermal-hydrologic parameters: temperature, relative humidity, liquid-phase saturation, evaporation rate, air-mass fraction, gas-phase pressure, capillary pressure, and liquid- and gas-phase fluxes (Table 1-1). These thermal-hydrologic parameters are required to support ''Total System Performance Assessment (TSPA) Model/Analysis for the License Application'' (BSC 2004 [DIRS 168504]). The thermal-hydrologic parameters are determined as a function of position along each of the emplacement drifts and as a function of waste package type. These parameters are determined at various reference locations within the emplacement drifts, including the waste package and drip-shield surfaces and in the invert. The parameters are also determined at various defined locations in the adjoining host rock. The MSTHM uses data obtained from the data tracking numbers (DTNs) listed in Table 4.1-1. The majority of those DTNs were generated from the following analyses and model reports: (1) ''UZ Flow Model and Submodels'' (BSC 2004 [DIRS 169861]); (2) ''Development of Numerical Grids for UZ Flow and Transport Modeling'' (BSC 2004); (3) ''Calibrated Properties Model'' (BSC 2004 [DIRS 169857]); (4) ''Thermal Conductivity of the Potential Repository Horizon'' (BSC 2004 [DIRS 169854]); (5) ''Thermal Conductivity of the Non-Repository Lithostratigraphic Layers'' (BSC 2004 [DIRS 170033]); (6) ''Ventilation Model and Analysis Report'' (BSC 2004 [DIRS 169862]); (7) ''Heat Capacity

  9. Thermally conductive cementitious grouts for geothermal heat pumps. Progress report FY 1998

    SciTech Connect

    Allan, M.L.; Philippacopoulos, A.J.

    1998-11-01

    Research commenced in FY 97 to determine the suitability of superplasticized cement-sand grouts for backfilling vertical boreholes used with geothermal heat pump (GHP) systems. The overall objectives were to develop, evaluate and demonstrate cementitious grouts that could reduce the required bore length and improve the performance of GHPs. This report summarizes the accomplishments in FY 98. The developed thermally conductive grout consists of cement, water, a particular grade of silica sand, superplasticizer and a small amount of bentonite. While the primary function of the grout is to facilitate heat transfer between the U-loop and surrounding formation, it is also essential that the grout act as an effective borehole sealant. Two types of permeability (hydraulic conductivity) tests was conducted to evaluate the sealing performance of the cement-sand grout. Additional properties of the proposed grout that were investigated include bleeding, shrinkage, bond strength, freeze-thaw durability, compressive, flexural and tensile strengths, elastic modulus, Poisson`s ratio and ultrasonic pulse velocity.

  10. Characteristics of high temperature cementitious lost-circulation control materials for geothermal wells

    SciTech Connect

    Sugama, T.; Kukacka, L.E.; Galen, B.G.; Milestone, N.B.

    1986-01-01

    Materials systems have been formulated for the in situ conversion of water-based bentonite drilling fluids into cementitious lost-circulation control materials (CLCM) for use in geothermal wells at temperatures up to 300/sup 0/C. The formulations consist of a cement hardener, a borax admixture, and a fiber glass bridging material which are added to the bentonite fluids. Evaluations of the properties of the slurry and the cured CLCMS revealed that the ions supplied by dissociation of the borax in the CLCM slurry acted to suppress the bentonite hydration and retarded the hardening rate of the cement at elevated temperatures. The CaO-SiO/sub 2/-H/sub 2/O (C-S-H) phases formed during curing of the CLCM play essential roles in improving the quality of the hardened CLCMs. It was observed that xonotlite-truscottite transformation resulted in strength reductions and increased water permeability. The plugging ability of fiber glass depends on the conentration and fiber size. The silicate ions dissolved by hot alkaline disintegration of the fiber glass were chemisorbed with Ca/sup 2 +/ ions from the cement and led to the precipitation of C-S-H compounds on the fiber surfaces, which improved bond strength at the matrix-fiber interfaces.

  11. CEMENTITIOUS BARRIERS MODELING FOR PERFORMANCE ASSESSMENTS OF SHALLOW LAND BURIAL OF LOW LEVEL RADIOACTIVE WASTE - 9243

    SciTech Connect

    Taylor, G

    2009-01-09

    The Cementitious Barriers Partnership (CBP) was created to develop predictive capabilities for the aging of cementitious barriers over long timeframes. The CBP is a multi-agency, multi-national consortium working under a U.S. Department of Energy (DOE) Environmental Management (EM-21) funded Cooperative Research and Development Agreement (CRADA) with the Savannah River National Laboratory (SRNL) as the lead laboratory. Members of the CBP are SRNL, Vanderbilt University, the U.S. Nuclear Regulatory Commission (USNRC), National Institute of Standards and Technology (NIST), SIMCO Technologies, Inc. (Canada), and the Energy Research Centre of the Netherlands (ECN). A first step in developing advanced tools is to determine the current state-of-the-art. A review has been undertaken to assess the treatment of cementitious barriers in Performance Assessments (PA). Representatives of US DOE sites which have PAs for their low level waste disposal facilities were contacted. These sites are the Idaho National Laboratory, Oak Ridge National Laboratory, Los Alamos National Laboratory, Nevada Test Site, and Hanford. Several of the more arid sites did not employ cementitious barriers. Of those sites which do employ cementitious barriers, a wide range of treatment of the barriers in a PA was present. Some sites used conservative, simplistic models that even though conservative still showed compliance with disposal limits. Other sites used much more detailed models to demonstrate compliance. These more detailed models tend to be correlation-based rather than mechanistically-based. With the US DOE's Low Level Waste Disposal Federal Review Group (LFRG) moving towards embracing a risk-based, best estimate with an uncertainties type of analysis, the conservative treatment of the cementitious barriers seems to be obviated. The CBP is creating a tool that adheres to the LFRG chairman's paradigm of continuous improvement.

  12. Cementitious building material incorporating end-capped polyethylene glycol as a phase change material

    DOEpatents

    Salyer, Ival O.; Griffen, Charles W.

    1986-01-01

    A cementitious composition comprising a cementitious material and polyethylene glycol or end-capped polyethylene glycol as a phase change material, said polyethylene glycol and said end-capped polyethylene glycol having a molecular weight greater than about 400 and a heat of fusion greater than about 30 cal/g; the compositions are useful in making pre-formed building materials such as concrete blocks, brick, dry wall and the like or in making poured structures such as walls or floor pads; the glycols can be encapsulated to reduce their tendency to retard set.

  13. Preliminary study on improvement of cementitious grout thermal conductivity for geothermal heat pump applications

    SciTech Connect

    Allan, M.L.

    1996-06-01

    Preliminary studies were preformed to determine whether thermal conductivity of cementitious grouts used to backfill heat exchanger loops for geothermal heat pumps could be improved, thus improving efficiency. Grouts containing selected additives were compares with conventional bentonite and cement grouts. Significant enhancement of grout alumina grit, steel fibers, and silicon carbide increased the thermal conductivity when compared to unfilled, high solids bentonite grouts and conventional cement grouts. Furthermore, the developed grouts retained high thermal conductivity in the dry state, where as conventional bentonite and cement grouts tend to act as insulators if moisture is lost. The cementitious grouts studied can be mixed and placed using conventional grouting equipment.

  14. Method for characterization of the rate of movement of an oxidation front in cementitious materials

    SciTech Connect

    Almond, Philip M.; Langton, Christine A.; Stefanko, David B.

    2016-03-01

    Disclosed are methods for determining the redox condition of cementitious materials. The methods are leaching methods that utilize a redox active transition metal indicator that is present in the cementitious material and exhibits variable solubility depending upon the oxidation state of the indicator. When the leaching process is carried out under anaerobic conditions, the presence or absence of the indicator in the leachate can be utilized to determine the redox condition of and location of the oxidation front in the material that has been subjected to the leaching process.

  15. SCM Paste Samples Exposed To Aggressive Solutions. Cementitious Barriers Partnership

    SciTech Connect

    Foster, T.

    2014-12-01

    This report summarizes experimental work performed by SIMCO Technologies Inc. (SIMCO) as part of the Cementitious Barriers Partnership (CBP) project. The test series followed an experimental program dedicated to the study of ordinary Portland cement (OPC) hydrated cement pastes exposed to aggressive solutions. In the present study, the scope is extended to hydrated cement pastes incorporating supplementary cementitious materials (SCM) such as fly ash and ground granulated blast furnace slag (GGBFS). Also, the range of aggressive contact solutions was expanded. The experimental program aimed at testing aggressive contact solutions that more closely mimic the chemical composition of saltstone pore solution. Five different solutions, some of which incorporated high levels of carbonate and nitrate, were placed in contact with four different hydrated cement paste mixes. In all solutions, 150 mmol/L of SO42– (14 400 ppm) were present. The solutions included different pH conditions and different sodium content. Two paste mixes were equivalent to Vault 1/4 and Vault 2 concrete mixes used at SRS in storage structures. Two additional paste mixes, cast at the same water-to-cement ratio and using the same cements but without SCMs, were also tested. The damage evolution in samples was monitored using ultrasonic pulse velocity (UPV) and mass measurements. After three and twelve months of exposure conditions, samples were taken out of solution containers and analyzed to perform migration tests and porosity measurements. Globally, results were in line with the previous study and confirmed that high pH may limit the formation of some deleterious phases like gypsum. In this case, ettringite may form but is not necessarily associated with damage. However, the high concentration of sodium may be associated with the formation of an AFm-like mineral called U-phase. The most significant evidences of damage were all associated with the Vault 2 paste analog. This

  16. The evolution of clay rock/cement interfaces in a cementitious repository for low- and intermediate level radioactive waste

    NASA Astrophysics Data System (ADS)

    Kosakowski, Georg; Berner, Urs

    In Switzerland, deep geological storage in clay rich host rocks is the preferred option for low- and intermediate-level radioactive waste. For these waste types cementitious materials are used for tunnel support and backfill, waste containers and waste matrixes. The different geochemical characteristics of clay and cementitious materials may induce mineralogical and pore water changes which might affect the barrier functionality of host rocks and concretes. We present numerical reactive transport calculations that systematically compare the geochemical evolution at cement/clay interfaces for the proposed host rocks in Switzerland for different transport scenarios. We developed a consistent set of thermodynamic data, simultaneously valid for cementitious (concrete) and clay materials. With our setup we successfully reproduced mineralogies, water contents and pore water compositions of the proposed host rocks and of a reference concrete. Our calculations show that the effects of geochemical gradients between concrete and clay materials are very similar for all investigated host rocks. The mineralogical changes at material interfaces are restricted to narrow zones for all host rocks. The extent of strong pH increase in the host rocks is limited, although a slight increase of pH over greater distances seems possible in advective transport scenarios. Our diffusive and partially also the advective calculations show massive porosity changes due to precipitation/dissolution of mineral phases near the interface, in line with many other reported transport calculations on cement/clay interactions. For all investigated transport scenarios the degradation of concrete materials in emplacement caverns due to diffusive and advective transport of clay pore water into the caverns is limited to narrow zones. A specific effort has been made to improve the geochemical setup and the extensive use of solid solution phases demonstrated the successful application of a thermodynamically

  17. Waste E-glass particles used in cementitious mixtures

    SciTech Connect

    Chen, C.H.; Huang, R. . E-mail: ranhuang@mail.ntou.edu.tw; Wu, J.K.; Yang, C.C.

    2006-03-15

    The properties of concretes containing various waste E-glass particle contents were investigated in this study. Waste E-glass particles were obtained from electronic grade glass yarn scrap by grinding to small particle size. The size distribution of cylindrical glass particle was from 38 to 300 {mu}m and about 40% of E-glass particle was less than 150 {mu}m. The E-glass mainly consists of SiO{sub 2}, Al{sub 2}O{sub 3}, Ca O and MgO, and is indicated as amorphous by X-ray diffraction (XRD) technique. Compressive strength and resistance of sulfate attack and chloride ion penetration were significantly improved by utilizing proper amount of waste E-glass in concrete. The compressive strength of specimen with 40 wt.% E-glass content was 17%, 27% and 43% higher than that of control specimen at age of 28, 91 and 365 days, respectively. E-glass can be used in concrete as cementitious material as well as inert filler, which depending upon the particle size, and the dividing size appears to be 75 {mu}m. The workability decreased as the glass content increased due to reduction of fineness modulus, and the addition of high-range water reducers was needed to obtain a uniform mix. Little difference was observed in ASR testing results between control and E-glass specimens. Based on the properties of hardened concrete, optimum E-glass content was found to be 40-50 wt.%.

  18. Mechanical resilience and cementitious processes in Imperial Roman architectural mortar

    SciTech Connect

    Jackson, Marie D.; Landis, Eric N.; Brune, Philip F.; Vitti, Massimo; Chen, Heng; Li, Qinfei; Kunz, Martin; Wenk, Hans -Rudolf; Monteiro, Paulo J. M.; Ingraffea, Anthony R.

    2014-12-15

    The pyroclastic aggregate concrete of Trajan’s Markets (110 CE), now Museo Fori Imperiali in Rome, has absorbed energy from seismic ground shaking and long-term foundation settlement for nearly two millenia while remaining largely intact at the structural scale. The scientific basis of this exceptional service record is explored through computed tomography of fracture surfaces and synchroton X-ray microdiffraction analyses of a reproduction of the standardized hydrated lime–volcanic ash mortar that binds decimeter-sized tuff and brick aggregate in the conglomeratic concrete. The mortar reproduction gains fracture toughness over 180 d through progressive coalescence of calcium–aluminum-silicate–hydrate (C-A-S-H) cementing binder with Ca/(Si+Al) ≈ 0.8–0.9 and crystallization of strätlingite and siliceous hydrogarnet (katoite) at ≥90 d, after pozzolanic consumption of hydrated lime was complete. Platey strätlingite crystals toughen interfacial zones along scoria perimeters and impede macroscale propagation of crack segments. In the 1,900 year old mortar, C-A-S-H has low Ca/(Si+Al) ≈ 0.45–0.75. Dense clusters of 2- to 30-µm strätlingite plates further reinforce interfacial zones, the weakest link of modern cement-based concrete, and the cementitious matrix. These crystals formed during long-term autogeneous reaction of dissolved calcite from lime and the alkali-rich scoriae groundmass, clay mineral (halloysite), and zeolite (phillipsite and chabazite) surface textures from the Pozzolane Rosse pyroclastic flow, erupted from the nearby Alban Hills volcano. The clast-supported conglomeratic fabric of the concrete presents further resistance to fracture propagation at the structural scale.

  19. Mechanical resilience and cementitious processes in Imperial Roman architectural mortar

    DOE PAGES

    Jackson, Marie D.; Landis, Eric N.; Brune, Philip F.; ...

    2014-12-15

    The pyroclastic aggregate concrete of Trajan’s Markets (110 CE), now Museo Fori Imperiali in Rome, has absorbed energy from seismic ground shaking and long-term foundation settlement for nearly two millenia while remaining largely intact at the structural scale. The scientific basis of this exceptional service record is explored through computed tomography of fracture surfaces and synchroton X-ray microdiffraction analyses of a reproduction of the standardized hydrated lime–volcanic ash mortar that binds decimeter-sized tuff and brick aggregate in the conglomeratic concrete. The mortar reproduction gains fracture toughness over 180 d through progressive coalescence of calcium–aluminum-silicate–hydrate (C-A-S-H) cementing binder with Ca/(Si+Al) ≈more » 0.8–0.9 and crystallization of strätlingite and siliceous hydrogarnet (katoite) at ≥90 d, after pozzolanic consumption of hydrated lime was complete. Platey strätlingite crystals toughen interfacial zones along scoria perimeters and impede macroscale propagation of crack segments. In the 1,900 year old mortar, C-A-S-H has low Ca/(Si+Al) ≈ 0.45–0.75. Dense clusters of 2- to 30-µm strätlingite plates further reinforce interfacial zones, the weakest link of modern cement-based concrete, and the cementitious matrix. These crystals formed during long-term autogeneous reaction of dissolved calcite from lime and the alkali-rich scoriae groundmass, clay mineral (halloysite), and zeolite (phillipsite and chabazite) surface textures from the Pozzolane Rosse pyroclastic flow, erupted from the nearby Alban Hills volcano. The clast-supported conglomeratic fabric of the concrete presents further resistance to fracture propagation at the structural scale.« less

  20. Design of engineered cementitious composites for ductile seismic resistant elements

    NASA Astrophysics Data System (ADS)

    Kanda, Tetsushi

    This dissertation focuses on designing Engineered Cementitious Composite (ECC) to achieve high performance seismic resistant elements. To attain this goal, three major tasks have been accomplished. Task 1 aims at achieving new ECCs involving low cost fiber, which often involve fiber rupture in crack bridging, thus named as "Fiber Rupture Type ECC". Achieving the new ECC requires a new practical and comprehensive composite design theory. For this theory, single fiber behavior was first investigated. Specifically, fiber rupture in composite and chemical bond in fiber/matrix interface were experimentally examined and mathematically modeled. Then this model for single fiber behavior was implemented into a proposed bridging law, a theoretical model for relationship between fiber bridging stress of composite and Crack Opening Displacement (COD). This new bridging law was finally employed to establish a new composite design theory. Task 2 was initiated to facilitate structural interpretation of ECC's material behavior investigated in Task 1. For this purpose, uniaxial tensile behavior, one of the most important ECC's properties, was theoretically characterized with stress-strain relation from micromechanics view point. As a result, a theory is proposed to express ECC's tensile stress-strain relation in terms of micromechanics parameters of composites, such as bond strengths. Task 3 primarily demonstrates an integrated design scheme for ductile seismic elements that covers from micromechanics in single fiber level to structural design tool, such as with non-linear FEM analysis. The significance of this design scheme is that the influences of ECC's microstructure on element's structural performance is quantitatively captured. This means that a powerful tool is obtained for tailoring constitutive micromechanics parameters in order to maximize structural performance of elements. While the tool is still preliminary, completing this tool in future studies will enable one to

  1. Mechanisms of cementitious material deterioration in biogas digester.

    PubMed

    Voegel, C; Bertron, A; Erable, B

    2016-11-15

    Digesters produce biogas from organic wastes through anaerobic digestion processes. These digesters, often made of concrete, suffer severe premature deterioration caused mainly by the presence of fermentative microorganisms producing metabolites that are aggressive towards cementitious materials. To clarify the degradation mechanisms in an anaerobic digestion medium, ordinary Portland cement paste specimens were immersed in the liquid fraction of a running, lab-scale digester for 4weeks. The anaerobic digestion medium was a mixture of a biowaste substrate and sludge from municipal wastewater treatment plant used as a source of anaerobic bacteria. The chemical characteristics of the anaerobic digestion liquid phase were monitored over time using a pH metre, high performance liquid chromatography (HPLC) and ion chromatography (HPIC). An initial critical period of low pH in the bioreactors was observed before the pH stabilized around 8. Acetic, propionic and butyric acids were produced during the digestion with a maximum total organic acid concentration of 50mmolL(-1). The maximum ammonium content of the liquid phase was 40mmolL(-1), which was about seven times the upper limit of the highly aggressive chemical environment class (XA3) as defined by the European standard for the specification of concrete design in chemically aggressive environments (EN 206). The changes in the mineralogical, microstructural and chemical characteristics of the cement pastes exposed to the solid and liquid phase of the digesters were analysed at the end of the immersion period by X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectrometry (EDS) and electron-probe micro-analysis (EPMA). A 700-μm thick altered layer was identified in the cement paste specimens. The main biodeterioration patterns in the bioreactors' solid/liquid phase were calcium leaching and carbonation of the cement matrix.

  2. Bond strength of cementitious borehole plugs in welded tuff

    SciTech Connect

    Akgun, H.; Daemen, J.J.K.

    1991-02-01

    Axial loads on plugs or seals in an underground repository due to gas, water pressures and temperature changes induced subsequent to waste and plug emplacement lead to shear stresses at the plug/rock contact. Therefore, the bond between the plug and rock is a critical element for the design and effectiveness of plugs in boreholes, shafts or tunnels. This study includes a systematic investigation of the bond strength of cementitious borehole plugs in welded tuff. Analytical and numerical analysis of borehole plug-rock stress transfer mechanics is performed. The interface strength and deformation are studied as a function of Young`s modulus ratio of plug and rock, plug length and rock cylinder outside-to-inside radius ratio. The tensile stresses in and near an axially loaded plug are analyzed. The frictional interface strength of an axially loaded borehole plug, the effect of axial stress and lateral external stress, and thermal effects are also analyzed. Implications for plug design are discussed. The main conclusion is a strong recommendation to design friction plugs in shafts, drifts, tunnels or boreholes with a minimum length to diameter ratio of four. Such a geometrical design will reduce tensile stresses in the plug and in the host rock to a level which should minimize the risk of long-term deterioration caused by excessive tensile stresses. Push-out tests have been used to determine the bond strength by applying an axial load to cement plugs emplaced in boreholes in welded tuff cylinders. A total of 130 push-out tests have been performed as a function of borehole size, plug length, temperature, and degree of saturation of the host tuff. The use of four different borehole radii enables evaluation of size effects. 119 refs., 42 figs., 20 tabs.

  3. Mechanical resilience and cementitious processes in Imperial Roman architectural mortar.

    PubMed

    Jackson, Marie D; Landis, Eric N; Brune, Philip F; Vitti, Massimo; Chen, Heng; Li, Qinfei; Kunz, Martin; Wenk, Hans-Rudolf; Monteiro, Paulo J M; Ingraffea, Anthony R

    2014-12-30

    The pyroclastic aggregate concrete of Trajan's Markets (110 CE), now Museo Fori Imperiali in Rome, has absorbed energy from seismic ground shaking and long-term foundation settlement for nearly two millenia while remaining largely intact at the structural scale. The scientific basis of this exceptional service record is explored through computed tomography of fracture surfaces and synchroton X-ray microdiffraction analyses of a reproduction of the standardized hydrated lime-volcanic ash mortar that binds decimeter-sized tuff and brick aggregate in the conglomeratic concrete. The mortar reproduction gains fracture toughness over 180 d through progressive coalescence of calcium-aluminum-silicate-hydrate (C-A-S-H) cementing binder with Ca/(Si+Al) ≈ 0.8-0.9 and crystallization of strätlingite and siliceous hydrogarnet (katoite) at ≥ 90 d, after pozzolanic consumption of hydrated lime was complete. Platey strätlingite crystals toughen interfacial zones along scoria perimeters and impede macroscale propagation of crack segments. In the 1,900-y-old mortar, C-A-S-H has low Ca/(Si+Al) ≈ 0.45-0.75. Dense clusters of 2- to 30-µm strätlingite plates further reinforce interfacial zones, the weakest link of modern cement-based concrete, and the cementitious matrix. These crystals formed during long-term autogeneous reaction of dissolved calcite from lime and the alkali-rich scoriae groundmass, clay mineral (halloysite), and zeolite (phillipsite and chabazite) surface textures from the Pozzolane Rosse pyroclastic flow, erupted from the nearby Alban Hills volcano. The clast-supported conglomeratic fabric of the concrete presents further resistance to fracture propagation at the structural scale.

  4. Timing of Getter Material Addition in Cementitious Wasteforms

    NASA Astrophysics Data System (ADS)

    Lawter, A.; Qafoku, N. P.; Asmussen, M.; Neeway, J.; Smith, G. L.

    2015-12-01

    A cementitious waste form, Cast Stone, is being evaluated as a possible supplemental immobilization technology for the Hanford sites's low activity waste (LAW), which contains radioactive 99Tc and 129I, as part of the tank waste cleanup mission. Cast Stone is made of a dry blend 47% blast furnace slag, 45% fly ash, and 8% ordinary Portland cement, mixed with a low-activity waste (LAW). To improve the retention of Tc and/or I in Cast Stone, materials with a high affinity for Tc and/or I, termed "getters," can be added to provide a stable domain for the radionuclides of concern. Previous testing conducted with a variety of getters has identified Tin(II)-Apatite and Silver Exchanged Zeolite as promising candidates for Tc and I, respectively. Investigation into the sequence in which getters are added to Cast Stone was performed following two methods: 1) adding getters to the Cast Stone dry blend, and then mixing with liquid waste, and 2) adding getters to the liquid waste first, followed by addition of the Cast Stone dry blend. Cast Stone monolith samples were prepared with each method and leach tests, following EPA method 1315, were conducted in either distilled water or simulated vadose zone porewater for a period of up to 63 days. The leachate was analyzed for Tc, I, Na, NO3-, NO2- and Cr with ICP-MS, ICP-OES and ion chromatography and the results indicated that the Cast Stone with getter addition in the dry blend mix (method 1) has lower rates of Tc and I leaching. The mechanisms of radionuclide release from the Cast Stone were also investigated with a variety of solid phase characterization techniques of the monoliths before and after leaching, such as XRD, SEM/EDS, TEM/SAED and other spectroscopic techniques.

  5. Mechanical resilience and cementitious processes in Imperial Roman architectural mortar

    PubMed Central

    Landis, Eric N.; Brune, Philip F.; Vitti, Massimo; Chen, Heng; Li, Qinfei; Kunz, Martin; Wenk, Hans-Rudolf; Monteiro, Paulo J. M.; Ingraffea, Anthony R.

    2014-01-01

    The pyroclastic aggregate concrete of Trajan’s Markets (110 CE), now Museo Fori Imperiali in Rome, has absorbed energy from seismic ground shaking and long-term foundation settlement for nearly two millenia while remaining largely intact at the structural scale. The scientific basis of this exceptional service record is explored through computed tomography of fracture surfaces and synchroton X-ray microdiffraction analyses of a reproduction of the standardized hydrated lime–volcanic ash mortar that binds decimeter-sized tuff and brick aggregate in the conglomeratic concrete. The mortar reproduction gains fracture toughness over 180 d through progressive coalescence of calcium–aluminum-silicate–hydrate (C-A-S-H) cementing binder with Ca/(Si+Al) ≈ 0.8–0.9 and crystallization of strätlingite and siliceous hydrogarnet (katoite) at ≥90 d, after pozzolanic consumption of hydrated lime was complete. Platey strätlingite crystals toughen interfacial zones along scoria perimeters and impede macroscale propagation of crack segments. In the 1,900-y-old mortar, C-A-S-H has low Ca/(Si+Al) ≈ 0.45–0.75. Dense clusters of 2- to 30-µm strätlingite plates further reinforce interfacial zones, the weakest link of modern cement-based concrete, and the cementitious matrix. These crystals formed during long-term autogeneous reaction of dissolved calcite from lime and the alkali-rich scoriae groundmass, clay mineral (halloysite), and zeolite (phillipsite and chabazite) surface textures from the Pozzolane Rosse pyroclastic flow, erupted from the nearby Alban Hills volcano. The clast-supported conglomeratic fabric of the concrete presents further resistance to fracture propagation at the structural scale. PMID:25512521

  6. Integrating Multiscale Modeling with Drug Effects for Cancer Treatment

    PubMed Central

    Li, Xiangfang L.; Oduola, Wasiu O.; Qian, Lijun; Dougherty, Edward R.

    2015-01-01

    In this paper, we review multiscale modeling for cancer treatment with the incorporation of drug effects from an applied system’s pharmacology perspective. Both the classical pharmacology and systems biology are inherently quantitative; however, systems biology focuses more on networks and multi factorial controls over biological processes rather than on drugs and targets in isolation, whereas systems pharmacology has a strong focus on studying drugs with regard to the pharmacokinetic (PK) and pharmacodynamic (PD) relations accompanying drug interactions with multiscale physiology as well as the prediction of dosage-exposure responses and economic potentials of drugs. Thus, it requires multiscale methods to address the need for integrating models from the molecular levels to the cellular, tissue, and organism levels. It is a common belief that tumorigenesis and tumor growth can be best understood and tackled by employing and integrating a multifaceted approach that includes in vivo and in vitro experiments, in silico models, multiscale tumor modeling, continuous/discrete modeling, agent-based modeling, and multiscale modeling with PK/PD drug effect inputs. We provide an example application of multiscale modeling employing stochastic hybrid system for a colon cancer cell line HCT-116 with the application of Lapatinib drug. It is observed that the simulation results are similar to those observed from the setup of the wet-lab experiments at the Translational Genomics Research Institute. PMID:26792977

  7. Concurrent Multiscale Modeling of Embedded Nanomechanics

    SciTech Connect

    Rudd, R E

    2001-04-13

    We discuss concurrent multiscale simulations of dynamic and temperature-dependent processes found in nanomechanical systems coupled to larger scale surroundings. We focus on the behavior of sub-micron Micro-Electro-Mechanical Systems (MEMS), especially micro-resonators. The coupling of length scales methodology we have developed for MEMS employs an atomistic description of small but key regions of the system, consisting of millions of atoms, coupled concurrently to a finite element model of the periphery. The result is a model that accurately describes the behavior of the mechanical components of MEMS down to the atomic scale. This paper reviews some of the general issues involved in concurrent multiscale simulation, extends the methodology to metallic systems and describes how it has been used to identify atomistic effects in sub-micron resonators.

  8. Multiscale simulation of molecular processes in cellular environments

    NASA Astrophysics Data System (ADS)

    Chiricotto, Mara; Sterpone, Fabio; Derreumaux, Philippe; Melchionna, Simone

    2016-11-01

    We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated. This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

  9. Multiscale simulation of molecular processes in cellular environments.

    PubMed

    Chiricotto, Mara; Sterpone, Fabio; Derreumaux, Philippe; Melchionna, Simone

    2016-11-13

    We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

  10. Multiscale Data Assimilation

    DTIC Science & Technology

    2014-09-30

    were developed. Two of them include non-hydrostatic flows behind a seamount (Fig. 1) and non-hydrostatic bottom gravity currents (Fig. 2). In the... seamount test case, flows with varying Reynolds number were studied. The resulting different parameter regimes highlight different multiscale physics at...the seamount including vortex generation, lee waves and unstable flows (to name a few). These different flow regimes are currently being used to

  11. Spatial patterns and eco-epidemiological systems--part I: multi-scale spatial modelling of the occurrence of Chagas disease insect vectors.

    PubMed

    Roux, Emmanuel; de Fátima Venâncio, Annamaria; Girres, Jean-François; Romaña, Christine A

    2011-11-01

    Studies that explicitly and specifically take into account the spatial dimension within the study of eco-epidemiological systems remain rare. Our approach of modelling the spatial and/or temporal properties of the entomological and/or epidemiological data before their mapping with possible explanatory variables, objectively underline the significant patterns at different scales. The domiciliary and peri-domiciliary presence and abundance of juvenile and adult vectors of the Chagas disease (Triatoma sordida and Panstrongylus geniculatus) in Bahia state in northeast Brazil, has been modelled by automatically identifying significant multi-scale spatial patterns of the entomological data by the application and adoption of the spatial modelling methodology proposed by Dray et al. (2006) and based on principal coordinate analysis of neighbour matrices. We found that entomological data can be modelled by a set of eigenvectors that present a significant Moran's I index of spatial autocorrelation. The models for juvenile and adult vectors are defined by 28 and 32 eigenvectors that explain 82.3% and 79.9%, respectively, of the total data variances. The results support insect presence as the outcome both of a local scale "near-to-near" dispersal and an infestation from the wild, surrounding environment that produces a higher insect density at the village periphery.

  12. Multi-Scale In Vivo Systems Analysis Reveals the Influence of Immune Cells on TNF-α-Induced Apoptosis in the Intestinal Epithelium

    PubMed Central

    Lau, Ken S.; Cortez-Retamozo, Virna; Philips, Sarah R.; Pittet, Mikael J.; Lauffenburger, Douglas A.; Haigis, Kevin M.

    2012-01-01

    Intestinal epithelial cells exist within a complex environment that affects how they interpret and respond to stimuli. We have applied a multi-scale in vivo systems approach to understand how intestinal immune cells communicate with epithelial cells to regulate responses to inflammatory signals. Multivariate modeling analysis of a large dataset composed of phospho-signals, cytokines, and immune cell populations within the intestine revealed an intimate relationship between immune cells and the epithelial response to TNF-α. Ablation of lymphocytes in the intestine prompted a decrease in the expression of MCP-1, which in turn increased the steady state number of intestinal plasmacytoid dendritic cells (pDCs). This change in the immune compartment affected the intestinal cytokine milieu and subsequent epithelial cell signaling network, with cells becoming hypersensitive to TNF-α-induced apoptosis in a way that could be predicted by mathematical modeling. In summary, we have uncovered a novel cellular network that regulates the response of intestinal epithelial cells to inflammatory stimuli in an in vivo setting. PMID:23055830

  13. Predicting the Probability of Failure of Cementitious Sewer Pipes Using Stochastic Finite Element Method

    PubMed Central

    Alani, Amir M.; Faramarzi, Asaad

    2015-01-01

    In this paper, a stochastic finite element method (SFEM) is employed to investigate the probability of failure of cementitious buried sewer pipes subjected to combined effect of corrosion and stresses. A non-linear time-dependant model is used to determine the extent of concrete corrosion. Using the SFEM, the effects of different random variables, including loads, pipe material, and corrosion on the remaining safe life of the cementitious sewer pipes are explored. A numerical example is presented to demonstrate the merit of the proposed SFEM in evaluating the effects of the contributing parameters upon the probability of failure of cementitious sewer pipes. The developed SFEM offers many advantages over traditional probabilistic techniques since it does not use any empirical equations in order to determine failure of pipes. The results of the SFEM can help the concerning industry (e.g., water companies) to better plan their resources by providing accurate prediction for the remaining safe life of cementitious sewer pipes. PMID:26068092

  14. Solidification/stabilization of chromite ore processing residue using alkali-activated composite cementitious materials.

    PubMed

    Huang, Xiao; Zhuang, RanLiang; Muhammad, Faheem; Yu, Lin; Shiau, YanChyuan; Li, Dongwei

    2017-02-01

    Chromite Ore Processing Residue (COPR) produced in chromium salt production process causes a great health and environmental risk with Cr(VI) leaching. The solidification/stabilization (S/S) of COPR using alkali-activated blast furnace slag (BFS) and fly ash (FA) based cementitious material was investigated in this study. The optimum percentage of BFS and FA for preparing the alkali-activated BFS-FA binder had been studied. COPR was used to replace the amount of BFS-FA or ordinary Portland cement (OPC) for the preparation of the cementitious materials, respectively. The immobilization effect of the alkali-activated BFS-FA binder on COPR was much better than that of OPC based cementitious material. The potential for reusing the final treatment product as a readily available construction material was evaluated. X-ray diffraction (XRD), Fourier transform infrared spectrometry (FTIR) and scanning electron microscope with energy dispersive spectrometer (SEM-EDS) analysis indicated that COPR had been effectively immobilized. The solidification mechanism is the combined effect of reduction, ion exchange, precipitation, adsorption and physical fixation in the alkali-activated composite cementitious material.

  15. Development and characterization of acoustically efficient cementitious materials

    NASA Astrophysics Data System (ADS)

    Neithalath, Narayanan

    Tire-pavement interaction noise is one of the significant environmental issues in highly populated urban areas situated near busy highways. The understanding that methodologies to reduce the sound at the source itself is necessary, has led to the development of porous paving materials. This thesis outlines the systematic research effort conducted in order to develop and characterize two different types of sound absorbing cementitious materials---Enhanced Porosity Concrete (EPC), that incorporates porosity in the non-aggregate component of the mixture, and Cellulose-Cement Composites, where cellulose fibers are used as porous inclusions. The basic tenet of this research is that carefully introduced porosity of about 15%--25% in the material structure of concrete will allow sound waves to pass through and dissipate its energy. The physical, mechanical, and acoustic properties of EPC mixtures are discussed in detail. Methods are developed to determine the porosity of EPC. The total pore volume, pore size, and pore connectivity are the significant features that influence the behavior of EPC. Using a shape-specific model, and incorporating the principle of acoustic wave propagation through semi-open cells, the acoustic absorption in EPC has been modeled. The pore structure and performance of EPC is characterized using Electrical Impedance Spectroscopy. Using a multi-phase conducting model, a pore connectivity factor has been developed, that correlates well with the acoustic absorption coefficient. A falling head permeameter has been designed to ascertain the water permeability of EPC mixtures. A hydraulic connectivity factor is proposed, which could be used to classify EPC mixtures based on their permeability. Electrical conductivity is shown to be a single measurable parameter that defines the performance of EPC. Preliminary studies conducted on the freezing and thawing response of EPC are also reported. From several porous, compliant materials, morphologically altered

  16. Multiscale dynamics in relaxor ferroelectrics

    SciTech Connect

    Toulouse, J.; Cai, L; Pattnaik, R. K.; Boatner, Lynn A

    2014-01-01

    The multiscale dynamics of complex oxides is illustrated by pairs of mechanical resonances that are excited in the relaxor ferroelectric K1 xLixTaO3 (KLT). These macroscopic resonances are shown to originate in the collective dynamics of piezoelectric polar nanodomains (PND) interacting with the surrounding lattice. Their characteristic Fano lineshapes and rapid evolution with temperature reveal the coherent interplay between the piezoelectric oscillations and orientational relaxations of the PNDs at higher temperature and the contribution of heterophase oscillations near the phase transition. A theoretical model is presented, that describes the evolution of the resonances over the entire temperature range. Similar resonances are observed in other relaxors and must therefore be a common characteristics of these systems.

  17. Multi-scale modeling in cell biology

    PubMed Central

    Meier-Schellersheim, Martin; Fraser, Iain D. C.; Klauschen, Frederick

    2009-01-01

    Biomedical research frequently involves performing experiments and developing hypotheses that link different scales of biological systems such as, for instance, the scales of intracellular molecular interactions to the scale of cellular behavior and beyond to the behavior of cell populations. Computational modeling efforts that aim at exploring such multi-scale systems quantitatively with the help of simulations have to incorporate several different simulation techniques due to the different time and space scales involved. Here, we provide a non-technical overview of how different scales of experimental research can be combined with the appropriate computational modeling techniques. We also show that current modeling software permits building and simulating multi-scale models without having to become involved with the underlying technical details of computational modeling. PMID:20448808

  18. Multiscale modeling of mucosal immune responses

    PubMed Central

    2015-01-01

    Computational modeling techniques are playing increasingly important roles in advancing a systems-level mechanistic understanding of biological processes. Computer simulations guide and underpin experimental and clinical efforts. This study presents ENteric Immune Simulator (ENISI), a multiscale modeling tool for modeling the mucosal immune responses. ENISI's modeling environment can simulate in silico experiments from molecular signaling pathways to tissue level events such as tissue lesion formation. ENISI's architecture integrates multiple modeling technologies including ABM (agent-based modeling), ODE (ordinary differential equations), SDE (stochastic modeling equations), and PDE (partial differential equations). This paper focuses on the implementation and developmental challenges of ENISI. A multiscale model of mucosal immune responses during colonic inflammation, including CD4+ T cell differentiation and tissue level cell-cell interactions was developed to illustrate the capabilities, power and scope of ENISI MSM. Background Computational techniques are becoming increasingly powerful and modeling tools for biological systems are of greater needs. Biological systems are inherently multiscale, from molecules to tissues and from nano-seconds to a lifespan of several years or decades. ENISI MSM integrates multiple modeling technologies to understand immunological processes from signaling pathways within cells to lesion formation at the tissue level. This paper examines and summarizes the technical details of ENISI, from its initial version to its latest cutting-edge implementation. Implementation Object-oriented programming approach is adopted to develop a suite of tools based on ENISI. Multiple modeling technologies are integrated to visualize tissues, cells as well as proteins; furthermore, performance matching between the scales is addressed. Conclusion We used ENISI MSM for developing predictive multiscale models of the mucosal immune system during gut

  19. Nonlinear Dynamical Systems Effects of Homeopathic Remedies on Multiscale Entropy and Correlation Dimension of Slow Wave Sleep EEG in Young Adults with Histories of Coffee-Induced Insomnia

    PubMed Central

    Bell, Iris R.; Howerter, Amy; Jackson, Nicholas; Aickin, Mikel; Bootzin, Richard R.; Brooks, Audrey J.

    2012-01-01

    Background Investigators of homeopathy have proposed that nonlinear dynamical systems (NDS) and complex systems science offer conceptual and analytic tools for evaluating homeopathic remedy effects. Previous animal studies demonstrate that homeopathic medicines alter delta electroencephalographic (EEG) slow wave sleep. The present study extended findings of remedy-related sleep stage alterations in human subjects by testing the feasibility of using two different NDS analytic approaches to assess remedy effects on human slow wave sleep EEG. Methods Subjects (N=54) were young adult male and female college students with a history of coffee-related insomnia who participated in a larger 4-week study of the polysomnographic effects of homeopathic medicines on home-based all-night sleep recordings. Subjects took one bedtime dose of a homeopathic remedy (Coffea cruda or Nux vomica 30c). We computed multiscale entropy (MSE) and the correlation dimension (Mekler-D2) for stage 3 and 4 slow wave sleep EEG sampled in artifact-free 2-minute segments during the first two rapid-eye-movement (REM) cycles for remedy and post-remedy nights, controlling for placebo and post-placebo night effects. Results MSE results indicate significant, remedy-specific directional effects, especially later in the night (REM cycle 2) (CC: remedy night increases and post-remedy night decreases in MSE at multiple sites for both stages 3 and 4 in both REM cycles; NV: remedy night decreases and post-remedy night increases, mainly in stage 3 REM cycle 2 MSE). D2 analyses yielded more sporadic and inconsistent findings. Conclusions Homeopathic medicines Coffea cruda and Nux vomica in 30c potencies alter short-term nonlinear dynamic parameters of slow wave sleep EEG in healthy young adults. MSE may provide a more sensitive NDS analytic method than D2 for evaluating homeopathic remedy effects on human sleep EEG patterns. PMID:22818237

  20. Multi-Scale Ionospheric Responses to the St. Patrick's Day Storm (2015) Studied Using a Multimodel Ensemble Prediction System and GPS Data

    NASA Astrophysics Data System (ADS)

    Pi, X.; Butala, M.; Vergados, P.; Mannucci, A. J.; Komjathy, A.; Wang, C.; Rosen, G.; Schunk, R. W.; Scherliess, L.; Eccles, V.; Gardner, L. C.; Sojka, J. J.; Zhu, L.

    2015-12-01

    Under the U.S. NASA and NSF collaborative space weather modeling initiative, a Multimodel Ensemble Prediction System (MEPS) for ionosphere-thermosphere-electrodynamics is being developed. The system includes several Global Assimilative Ionospheric Models (GAIMs) developed by the investigators from Utah State University, Jet Propulsion Laboratory, and University of Southern California. In this study, four GAIMs are applied to a study of ionospheric response to the 17 March 2015 St. Patrick's Day storm. It is the most severe geomagnetic storm in the current solar cycle so far. The daily planetary magnetic Ap index and magnetic Kp, Dst, as well as AE indices reached their very high values, i.e., 108, 8, -202 nT, and 2269 nT, respectively. In the assimilative modeling, GPS data from hundreds of globally-distributed ground stations and a number of COSMIC satellites are assimilated into GAIMs to reproduce ionospheric 3-D volume densities and 2-D total electron content (TEC) during the severe storm. Evolution of strong, latitudinally-dependent, and hemispherically asymmetric ionospheric disturbances is revealed through the assimilative modeling. Using the same GPS data, Global Maps of Ionospheric Irregularities and Scintillation (GMIIS) have also been produced. Comparisons of the modeled large-scale ionospheric disturbances and measured small-scale ionospheric irregularities offer additional insight into the M-I-T coupling processes in different regions during varying storm phases. This presentation will provide a picture of distinguished multi-scale ionospheric response to the coronal mass ejection (CME) event during the major geomagnetic storm.

  1. New Method for Accurate Calibration of Micro-Channel Plate based Detection Systems and its use in the Fast Plasma Investigation of NASA's Magnetospheric MultiScale Mission

    NASA Astrophysics Data System (ADS)

    Gliese, U.; Avanov, L. A.; Barrie, A.; Kujawski, J. T.; Mariano, A. J.; Tucker, C. J.; Chornay, D. J.; Cao, N. T.; Zeuch, M.; Pollock, C. J.; Jacques, A. D.

    2013-12-01

    The Fast Plasma Investigation (FPI) of the NASA Magnetospheric MultiScale (MMS) mission employs 16 Dual Electron Spectrometers (DESs) and 16 Dual Ion Spectrometers (DISs) with 4 of each type on each of 4 spacecraft to enable fast (30ms for electrons; 150ms for ions) and spatially differentiated measurements of full the 3D particle velocity distributions. This approach presents a new and challenging aspect to the calibration and operation of these instruments on ground and in flight. The response uniformity and reliability of their calibration and the approach to handling any temporal evolution of these calibrated characteristics all assume enhanced importance in this application, where we attempt to understand the meaning of particle distributions within the ion and electron diffusion regions. Traditionally, the micro-channel plate (MCP) based detection systems for electrostatic particle spectrometers have been calibrated by setting a fixed detection threshold and, subsequently, measuring a detection system count rate plateau curve to determine the MCP voltage that ensures the count rate has reached a constant value independent of further variation in the MCP voltage. This is achieved when most of the MCP pulse height distribution (PHD) is located at higher values (larger pulses) than the detection amplifier threshold. This method is adequate in single-channel detection systems and in multi-channel detection systems with very low crosstalk between channels. However, in dense multi-channel systems, it can be inadequate. Furthermore, it fails to fully and individually characterize each of the fundamental parameters of the detection system. We present a new detection system calibration method that enables accurate and repeatable measurement and calibration of MCP gain, MCP efficiency, signal loss due to variation in gain and efficiency, crosstalk from effects both above and below the MCP, noise margin, and stability margin in one single measurement. The fundamental

  2. The Magnetospheric Multiscale Mission

    NASA Astrophysics Data System (ADS)

    Burch, James

    Magnetospheric Multiscale (MMS), a NASA four-spacecraft mission scheduled for launch in November 2014, will investigate magnetic reconnection in the boundary regions of the Earth’s magnetosphere, particularly along its dayside boundary with the solar wind and the neutral sheet in the magnetic tail. Among the important questions about reconnection that will be addressed are the following: Under what conditions can magnetic-field energy be converted to plasma energy by the annihilation of magnetic field through reconnection? How does reconnection vary with time, and what factors influence its temporal behavior? What microscale processes are responsible for reconnection? What determines the rate of reconnection?
In order to accomplish its goals the MMS spacecraft must probe both those regions in which the magnetic fields are very nearly antiparallel and regions where a significant guide field exists. From previous missions we know the approximate speeds with which reconnection layers move through space to be from tens to hundreds of km/s. For electron skin depths of 5 to 10 km, the full 3D electron population (10 eV to above 20 keV) has to be sampled at rates greater than 10/s. The MMS Fast-Plasma Instrument (FPI) will sample electrons at greater than 30/s. Because the ion skin depth is larger, FPI will make full ion measurements at rates of greater than 6/s. 3D E-field measurements will be made by MMS once every ms. MMS will use an Active Spacecraft Potential Control device (ASPOC), which emits indium ions to neutralize the photoelectron current and keep the spacecraft from charging to more than +4 V. Because ion dynamics in Hall reconnection depend sensitively on ion mass, MMS includes a new-generation Hot Plasma Composition Analyzer (HPCA) that corrects problems with high proton fluxes that have prevented accurate ion-composition measurements near the dayside magnetospheric boundary. Finally, Energetic Particle Detector (EPD) measurements of electrons and

  3. Evaluation of the Community Multiscale Air Quality (CMAQ) modeling system against size-resolved measurements of inorganic particle composition across sites in North America

    EPA Science Inventory

    This work evaluates particle size-composition distributions simulated by the Community Multiscale Air Quality (CMAQ) model using Micro-Orifice Uniform Deposit Impactor (MOUDI) measurements at 18 sites across North America. Size-resolved measurements of particulate SO4<...

  4. Multiscale perspectives of virus entry via endocytosis.

    PubMed

    Barrow, Eric; Nicola, Anthony V; Liu, Jin

    2013-06-05

    Most viruses take advantage of endocytic pathways to gain entry into host cells and initiate infections. Understanding of virus entry via endocytosis is critically important for the design of antiviral strategies. Virus entry via endocytosis is a complex process involving hundreds of cellular proteins. The entire process is dictated by events occurring at multiple time and length scales. In this review, we discuss and evaluate the available means to investigate virus endocytic entry, from both experimental and theoretical/numerical modeling fronts, and highlight the importance of multiscale features. The complexity of the process requires investigations at a systems biology level, which involves the combination of different experimental approaches, the collaboration of experimentalists and theorists across different disciplines, and the development of novel multiscale models.

  5. Multiscale macromolecular simulation: role of evolving ensembles.

    PubMed

    Singharoy, A; Joshi, H; Ortoleva, P J

    2012-10-22

    Multiscale analysis provides an algorithm for the efficient simulation of macromolecular assemblies. This algorithm involves the coevolution of a quasiequilibrium probability density of atomic configurations and the Langevin dynamics of spatial coarse-grained variables denoted order parameters (OPs) characterizing nanoscale system features. In practice, implementation of the probability density involves the generation of constant OP ensembles of atomic configurations. Such ensembles are used to construct thermal forces and diffusion factors that mediate the stochastic OP dynamics. Generation of all-atom ensembles at every Langevin time step is computationally expensive. Here, multiscale computation for macromolecular systems is made more efficient by a method that self-consistently folds in ensembles of all-atom configurations constructed in an earlier step, history, of the Langevin evolution. This procedure accounts for the temporal evolution of these ensembles, accurately providing thermal forces and diffusions. It is shown that efficiency and accuracy of the OP-based simulations is increased via the integration of this historical information. Accuracy improves with the square root of the number of historical timesteps included in the calculation. As a result, CPU usage can be decreased by a factor of 3-8 without loss of accuracy. The algorithm is implemented into our existing force-field based multiscale simulation platform and demonstrated via the structural dynamics of viral capsomers.

  6. Development and Demonstration of Material Properties Database and Software for the Simulation of Flow Properties in Cementitious Materials

    SciTech Connect

    Smith, F.; Flach, G.

    2015-03-30

    This report describes work performed by the Savannah River National Laboratory (SRNL) in fiscal year 2014 to develop a new Cementitious Barriers Project (CBP) software module designated as FLOExcel. FLOExcel incorporates a uniform database to capture material characterization data and a GoldSim model to define flow properties for both intact and fractured cementitious materials and estimate Darcy velocity based on specified hydraulic head gradient and matric tension. The software module includes hydraulic parameters for intact cementitious and granular materials in the database and a standalone GoldSim framework to manipulate the data. The database will be updated with new data as it comes available. The software module will later be integrated into the next release of the CBP Toolbox, Version 3.0. This report documents the development efforts for this software module. The FY14 activities described in this report focused on the following two items that form the FLOExcel package; 1) Development of a uniform database to capture CBP data for cementitious materials. In particular, the inclusion and use of hydraulic properties of the materials are emphasized; and 2) Development of algorithms and a GoldSim User Interface to calculate hydraulic flow properties of degraded and fractured cementitious materials. Hydraulic properties are required in a simulation of flow through cementitious materials such as Saltstone, waste tank fill grout, and concrete barriers. At SRNL these simulations have been performed using the PORFLOW code as part of Performance Assessments for salt waste disposal and waste tank closure.

  7. MULTISCALE THERMOHYDROLOGIC MODEL

    SciTech Connect

    T. Buscheck

    2005-07-07

    The intended purpose of the multiscale thermohydrologic model (MSTHM) is to predict the possible range of thermal-hydrologic conditions, resulting from uncertainty and variability, in the repository emplacement drifts, including the invert, and in the adjoining host rock for the repository at Yucca Mountain. The goal of the MSTHM is to predict a reasonable range of possible thermal-hydrologic conditions within the emplacement drift. To be reasonable, this range includes the influence of waste-package-to-waste-package heat output variability relevant to the license application design, as well as the influence of uncertainty and variability in the geologic and hydrologic conditions relevant to predicting the thermal-hydrologic response in emplacement drifts. This goal is quite different from the goal of a model to predict a single expected thermal-hydrologic response. As a result, the development and validation of the MSTHM and the associated analyses using this model are focused on the goal of predicting a reasonable range of thermal-hydrologic conditions resulting from parametric uncertainty and waste-package-to-waste-package heat-output variability. Thermal-hydrologic conditions within emplacement drifts depend primarily on thermal-hydrologic conditions in the host rock at the drift wall and on the temperature difference between the drift wall and the drip-shield and waste-package surfaces. Thus, the ability to predict a reasonable range of relevant in-drift MSTHM output parameters (e.g., temperature and relative humidity) is based on valid predictions of thermal-hydrologic processes in the host rock, as well as valid predictions of heat-transfer processes between the drift wall and the drip-shield and waste-package surfaces. Because the invert contains crushed gravel derived from the host rock, the invert is, in effect, an extension of the host rock, with thermal and hydrologic properties that have been modified by virtue of the crushing (and the resulting

  8. Taylor-Aris Dispersion: An Explicit Example for Understanding Multiscale Analysis via Volume Averaging

    ERIC Educational Resources Information Center

    Wood, Brian D.

    2009-01-01

    Although the multiscale structure of many important processes in engineering is becoming more widely acknowledged, making this connection in the classroom is a difficult task. This is due in part because the concept of multiscale structure itself is challenging and it requires the students to develop new conceptual pictures of physical systems,…

  9. Multi-scale First-Principles Modeling of Three-Phase System of Polymer Electrolyte Membrane Fuel Cel

    SciTech Connect

    Brunello, Giuseppe; Choi, Ji; Harvey, David; Jang, Seung

    2012-07-01

    The three-phase system consisting of Nafion, graphite and platinum in the presence of water is studied using molecule dynamics simulation. The force fields describing the molecular interaction between the components in the system are developed to reproduce the energies calculated from density functional theory modeling. The configuration of such complicated three-phase system is predicted through MD simulations. The nanophase-segregation and transport properties are investigated from the equilibrium state. The coverage of the electrolyte on the platinum surface and the dissolution of oxygen are analyzed.

  10. Multiscale Models of Breast Cancer Progression

    PubMed Central

    Chakrabarti, Anirikh; Verbridge, Scott; Stroock, Abraham D.; Fischbach, Claudia; Varner, Jeffrey D.

    2013-01-01

    Breast cancer initiation, invasion and metastasis span multiple length and time scales. Molecular events at short length scales lead to an initial tumorigenic population, which left unchecked by immune action, acts at increasingly longer length scales until eventually the cancer cells escape from the primary tumor site. This series of events is highly complex, involving multiple cell types interacting with (and shaping) the microenvironment. Multiscale mathematical models have emerged as a powerful tool to quantitatively integrate the convective-diffusion-reaction processes occurring on the systemic scale, with the molecular signaling processes occurring on the cellular and subcellular scales. In this study, we reviewed the current state of the art in cancer modeling across multiple length scales, with an emphasis on the integration of intracellular signal transduction models with pro-tumorigenic chemical and mechanical microenvironmental cues. First, we reviewed the underlying biomolecular origin of breast cancer, with a special emphasis on angiogenesis. Then, we summarized the development of tissue engineering platforms which could provide highfidelity ex vivo experimental models to identify and validate multiscale simulations. Lastly, we reviewed top-down and bottom-up multiscale strategies that integrate subcellular networks with the microenvironment. We present models of a variety of cancers, in addition to breast cancer specific models. Taken together, we expect as the sophistication of the simulations increase, that multiscale modeling and bottom-up agent-based models in particular will become an increasingly important platform technology for basic scientific discovery, as well as the identification and validation of potentially novel therapeutic targets. PMID:23008097

  11. Multiscale Simulation of Microbe Structure and Dynamics

    PubMed Central

    Joshi, Harshad; Singharoy, Abhishek; Sereda, Yuriy V.; Cheluvaraja, Srinath C.; Ortoleva, Peter J.

    2012-01-01

    A multiscale mathematical and computational approach is developed that captures the hierarchical organization of a microbe. It is found that a natural perspective for understanding a microbe is in terms of a hierarchy of variables at various levels of resolution. This hierarchy starts with the N -atom description and terminates with order parameters characterizing a whole microbe. This conceptual framework is used to guide the analysis of the Liouville equation for the probability density of the positions and momenta of the N atoms constituting the microbe and its environment. Using multiscale mathematical techniques, we derive equations for the co-evolution of the order parameters and the probability density of the N-atom state. This approach yields a rigorous way to transfer information between variables on different space-time scales. It elucidates the interplay between equilibrium and far-from-equilibrium processes underlying microbial behavior. It also provides framework for using coarse-grained nanocharacterization data to guide microbial simulation. It enables a methodical search for free-energy minimizing structures, many of which are typically supported by the set of macromolecules and membranes constituting a given microbe. This suite of capabilities provides a natural framework for arriving at a fundamental understanding of microbial behavior, the analysis of nanocharacterization data, and the computer-aided design of nanostructures for biotechnical and medical purposes. Selected features of the methodology are demonstrated using our multiscale bionanosystem simulator DeductiveMultiscaleSimulator. Systems used to demonstrate the approach are structural transitions in the cowpea chlorotic mosaic virus, RNA of satellite tobacco mosaic virus, virus-like particles related to human papillomavirus, and iron-binding protein lactoferrin. PMID:21802438

  12. Multiscale simulation of microbe structure and dynamics.

    PubMed

    Joshi, Harshad; Singharoy, Abhishek; Sereda, Yuriy V; Cheluvaraja, Srinath C; Ortoleva, Peter J

    2011-10-01

    A multiscale mathematical and computational approach is developed that captures the hierarchical organization of a microbe. It is found that a natural perspective for understanding a microbe is in terms of a hierarchy of variables at various levels of resolution. This hierarchy starts with the N -atom description and terminates with order parameters characterizing a whole microbe. This conceptual framework is used to guide the analysis of the Liouville equation for the probability density of the positions and momenta of the N atoms constituting the microbe and its environment. Using multiscale mathematical techniques, we derive equations for the co-evolution of the order parameters and the probability density of the N-atom state. This approach yields a rigorous way to transfer information between variables on different space-time scales. It elucidates the interplay between equilibrium and far-from-equilibrium processes underlying microbial behavior. It also provides framework for using coarse-grained nanocharacterization data to guide microbial simulation. It enables a methodical search for free-energy minimizing structures, many of which are typically supported by the set of macromolecules and membranes constituting a given microbe. This suite of capabilities provides a natural framework for arriving at a fundamental understanding of microbial behavior, the analysis of nanocharacterization data, and the computer-aided design of nanostructures for biotechnical and medical purposes. Selected features of the methodology are demonstrated using our multiscale bionanosystem simulator DeductiveMultiscaleSimulator. Systems used to demonstrate the approach are structural transitions in the cowpea chlorotic mosaic virus, RNA of satellite tobacco mosaic virus, virus-like particles related to human papillomavirus, and iron-binding protein lactoferrin.

  13. Engineering Digestion: Multiscale Processes of Food Digestion.

    PubMed

    Bornhorst, Gail M; Gouseti, Ourania; Wickham, Martin S J; Bakalis, Serafim

    2016-03-01

    Food digestion is a complex, multiscale process that has recently become of interest to the food industry due to the developing links between food and health or disease. Food digestion can be studied by using either in vitro or in vivo models, each having certain advantages or disadvantages. The recent interest in food digestion has resulted in a large number of studies in this area, yet few have provided an in-depth, quantitative description of digestion processes. To provide a framework to develop these quantitative comparisons, a summary is given here between digestion processes and parallel unit operations in the food and chemical industry. Characterization parameters and phenomena are suggested for each step of digestion. In addition to the quantitative characterization of digestion processes, the multiscale aspect of digestion must also be considered. In both food systems and the gastrointestinal tract, multiple length scales are involved in food breakdown, mixing, absorption. These different length scales influence digestion processes independently as well as through interrelated mechanisms. To facilitate optimized development of functional food products, a multiscale, engineering approach may be taken to describe food digestion processes. A framework for this approach is described in this review, as well as examples that demonstrate the importance of process characterization as well as the multiple, interrelated length scales in the digestion process.

  14. Performance and diagnostic evaluation of ozone predictions by the Eta-Community Multiscale Air Quality Forecast System during the 2002 New England Air Quality Study.

    PubMed

    Yu, Shaocai; Mathur, Rohit; Kang, Daiwen; Schere, Kenneth; Eder, Brian; Pleim, Jonathan

    2006-10-01

    A real-time air quality forecasting system (Eta-Community Multiscale Air Quality [CMAQ] model suite) has been developed by linking the National Centers for Environmental Estimation Eta model to the U.S. Environmental Protection Agency (EPA) CMAQ model. This work presents results from the application of the Eta-CMAQ modeling system for forecasting ozone (O3) over the Northeastern United States during the 2002 New England Air Quality Study (NEAQS). Spatial and temporal performance of the Eta-CMAQ model for O3 was evaluated by comparison with observations from the EPA Air Quality System (AQS) network. This study also examines the ability of the model to simulate the processes governing the distributions of tropospheric O3 on the basis of the intensive datasets obtained at the four Atmospheric Investigation, Regional Modeling, Analysis, and Estimation (AIRMAP) and Harvard Forest (HF) surface sites. The episode analysis reveals that the model captured the buildup of O3 concentrations over the northeastern domain from August 11 and reproduced the spatial distributions of observed O3 very well for the daytime (8:00 p.m.) of both August 8 and 12 with most of normalized mean bias (NMB) within +/- 20%. The model reproduced 53.3% of the observed hourly O3 within a factor of 1.5 with NMB of 29.7% and normalized mean error of 46.9% at the 342 AQS sites. The comparison of modeled and observed lidar O3 vertical profiles shows that whereas the model reproduced the observed vertical structure, it tended to overestimate at higher altitude. The model reproduced 64-77% of observed NO2 photolysis rate values within a factor of 1.5 at the AIRMAP sites. At the HF site, comparison of modeled and observed O3/nitrogen oxide (NOx) ratios suggests that the site is mainly under strongly NOx-sensitive conditions (>53%). It was found that the modeled lower limits of the O3 production efficiency values (inferred from O3-CO correlation) are close to the observations.

  15. Methyl methacrylate as a healing agent for self-healing cementitious materials

    NASA Astrophysics Data System (ADS)

    Van Tittelboom, K.; Adesanya, K.; Dubruel, P.; Van Puyvelde, P.; De Belie, N.

    2011-12-01

    Different types of healing agents have already been tested on their efficiency for use in self-healing cementitious materials. Generally, commercial healing agents are used while their properties are adjusted for manual crack repair and not for autonomous crack healing. Consequently, the amount of regain in properties due to self-healing of cracks is limited. In this research, a methyl methacrylate (MMA)-based healing agent was developed specifically for use in self-healing cementitious materials. Various parameters were optimized including the viscosity, curing time, strength, etc. After the desired properties were obtained, the healing agent was encapsulated and screened for its self-healing efficiency. The decrease in water permeability due to autonomous crack healing using MMA as a healing agent was similar to the results obtained for manually healed cracks. First results seem promising: however, further research needs to be undertaken in order to obtain an optimal healing agent ready for use in practice.

  16. Effect of extraction solutions on carbonation of cementitious materials in aqueous solutions.

    PubMed

    Jo, Hwanju; Jo, Ho Young; Jang, Young-Nam

    2012-06-01

    Carbonation efficiency was evaluated for three cementitious materials having different CaO-bearing minerals (lime, Portland cement and waste concrete) using various extraction reagents (HCl, CH3COOH, NH4Cl and deionized water). The cementitious materials were subjected to Ca extraction and carbonation tests under ambient pressure and temperature conditions. The Ca extraction efficiency generally decreased in the order lime, Portland cement and waste concrete, regardless of the extraction solution. Among the extraction solutions, NH4Cl was the most effective for Ca extraction and carbonation. The results of this study suggest that the types of extraction solution and CaO-bearing mineral of the materials are primary factors affecting carbonation efficiency.

  17. Hydration kinetics of cementitious materials composed of red mud and coal gangue

    NASA Astrophysics Data System (ADS)

    Zhang, Na; Li, Hong-xu; Liu, Xiao-ming

    2016-10-01

    To elucidate the intrinsic reaction mechanism of cementitious materials composed of red mud and coal gangue (RGC), the hydration kinetics of these cementitious materials at 20°C was investigated on the basis of the Krstulović-Dabić model. An isothermal calorimeter was used to characterize the hydration heat evolution. The results show that the hydration of RGC is controlled by the processes of nucleation and crystal growth (NG), interaction at phase boundaries (I), and diffusion (D) in order, and the pozzolanic reactions of slag and compound-activated red mud-coal gangue are mainly controlled by the I process. Slag accelerates the clinker hydration during NG process, whereas the compound-activated red mud-coal gangue retards the hydration of RGC and the time required for I process increases with increasing dosage of red mud-coal gangue in RGC.

  18. Secondary Waste Cementitious Waste Form Data Package for the Integrated Disposal Facility Performance Assessment

    SciTech Connect

    Cantrell, Kirk J.; Westsik, Joseph H.; Serne, R Jeffrey; Um, Wooyong; Cozzi, Alex D.

    2016-05-16

    A review of the most up-to-date and relevant data currently available was conducted to develop a set of recommended values for use in the Integrated Disposal Facility (IDF) performance assessment (PA) to model contaminant release from a cementitious waste form for aqueous wastes treated at the Hanford Effluent Treatment Facility (ETF). This data package relies primarily upon recent data collected on Cast Stone formulations fabricated with simulants of low-activity waste (LAW) and liquid secondary wastes expected to be produced at Hanford. These data were supplemented, when necessary, with data developed for saltstone (a similar grout waste form used at the Savannah River Site). Work is currently underway to collect data on cementitious waste forms that are similar to Cast Stone and saltstone but are tailored to the characteristics of ETF-treated liquid secondary wastes. Recommended values for key parameters to conduct PA modeling of contaminant release from ETF-treated liquid waste are provided.

  19. Electrosteric stabilization of heteroflocculating suspensions and its application to the processing of self-compacting engineered cementitious composites

    NASA Astrophysics Data System (ADS)

    Kong, Hyun-Joon

    This dissertation investigates a dispersion/stabilization technique to improve the fluidity of heteroflocculating concentrated suspensions, and applies the technique to develop self-compacting Engineered Cementitious Composites (ECC), defined as a cementitious material which compacts without any external consolidation in the fresh state, while exhibiting strain-hardening performance in the hardened state. To meet the criteria of micromechanical design to achieve the ductile performance and processing design to attain high fluidity, this work has focused on preparing cement suspensions with low viscosity and high cohesiveness at a particle loading determined by the micromechanical design. Therefore, the goal of this work is to quantify how to adjust the strong flocculation between cement particles due to electrostatic and van der Waals attractive forces. For this purpose, a strong polyelectrolyte, melamine formaldehyde sulfonate (MFS), to disperse the oppositely-charged particles present in the cement dispersion, is combined with a non-ionic polymer, hydroxypropylmethylcellulose (HPMC). The combination of these two polymers to prevent re-flocculation leads to "complementary electrosteric dispersion/ stabilization". With these polymers, suspensions with the desired fluidity for processing are obtained. To quantify the roles of the two polymers in imparting stability, a heteroflocculating model suspension was developed, which facilitates the control of the interactions typical of cement suspensions, but without irreversible hydration. This model suspension is composed of alumina and silica particles, which bear surface potentials of opposite sign at intermediate pHs, as well as has a comparable magnitude of the Hamaker constant as compared to cement particles. As a result, the model system displays not only van der Waals attraction but also electrostatic attraction between dissimilar particles. Rheological studies of the model system stabilized by MFS and HPMC show

  20. Performance of distributed multiscale simulations

    PubMed Central

    Borgdorff, J.; Ben Belgacem, M.; Bona-Casas, C.; Fazendeiro, L.; Groen, D.; Hoenen, O.; Mizeranschi, A.; Suter, J. L.; Coster, D.; Coveney, P. V.; Dubitzky, W.; Hoekstra, A. G.; Strand, P.; Chopard, B.

    2014-01-01

    Multiscale simulations model phenomena across natural scales using monolithic or component-based code, running on local or distributed resources. In this work, we investigate the performance of distributed multiscale computing of component-based models, guided by six multiscale applications with different characteristics and from several disciplines. Three modes of distributed multiscale computing are identified: supplementing local dependencies with large-scale resources, load distribution over multiple resources, and load balancing of small- and large-scale resources. We find that the first mode has the apparent benefit of increasing simulation speed, and the second mode can increase simulation speed if local resources are limited. Depending on resource reservation and model coupling topology, the third mode may result in a reduction of resource consumption. PMID:24982258

  1. Sensor-Based Auto-Focusing System Using Multi-Scale Feature Extraction and Phase Correlation Matching

    PubMed Central

    Jang, Jinbeum; Yoo, Yoonjong; Kim, Jongheon; Paik, Joonki

    2015-01-01

    This paper presents a novel auto-focusing system based on a CMOS sensor containing pixels with different phases. Robust extraction of features in a severely defocused image is the fundamental problem of a phase-difference auto-focusing system. In order to solve this problem, a multi-resolution feature extraction algorithm is proposed. Given the extracted features, the proposed auto-focusing system can provide the ideal focusing position using phase correlation matching. The proposed auto-focusing (AF) algorithm consists of four steps: (i) acquisition of left and right images using AF points in the region-of-interest; (ii) feature extraction in the left image under low illumination and out-of-focus blur; (iii) the generation of two feature images using the phase difference between the left and right images; and (iv) estimation of the phase shifting vector using phase correlation matching. Since the proposed system accurately estimates the phase difference in the out-of-focus blurred image under low illumination, it can provide faster, more robust auto focusing than existing systems. PMID:25763645

  2. Sensor-based auto-focusing system using multi-scale feature extraction and phase correlation matching.

    PubMed

    Jang, Jinbeum; Yoo, Yoonjong; Kim, Jongheon; Paik, Joonki

    2015-03-10

    This paper presents a novel auto-focusing system based on a CMOS sensor containing pixels with different phases. Robust extraction of features in a severely defocused image is the fundamental problem of a phase-difference auto-focusing system. In order to solve this problem, a multi-resolution feature extraction algorithm is proposed. Given the extracted features, the proposed auto-focusing system can provide the ideal focusing position using phase correlation matching. The proposed auto-focusing (AF) algorithm consists of four steps: (i) acquisition of left and right images using AF points in the region-of-interest; (ii) feature extraction in the left image under low illumination and out-of-focus blur; (iii) the generation of two feature images using the phase difference between the left and right images; and (iv) estimation of the phase shifting vector using phase correlation matching. Since the proposed system accurately estimates the phase difference in the out-of-focus blurred image under low illumination, it can provide faster, more robust auto focusing than existing systems.

  3. Multiscale finite-element method for linear elastic geomechanics

    NASA Astrophysics Data System (ADS)

    Castelletto, Nicola; Hajibeygi, Hadi; Tchelepi, Hamdi A.

    2017-02-01

    The demand for accurate and efficient simulation of geomechanical effects is widely increasing in the geoscience community. High resolution characterizations of the mechanical properties of subsurface formations are essential for improving modeling predictions. Such detailed descriptions impose severe computational challenges and motivate the development of multiscale solution strategies. We propose a multiscale solution framework for the geomechanical equilibrium problem of heterogeneous porous media based on the finite-element method. After imposing a coarse-scale grid on the given fine-scale problem, the coarse-scale basis functions are obtained by solving local equilibrium problems within coarse elements. These basis functions form the restriction and prolongation operators used to obtain the coarse-scale system for the displacement-vector. Then, a two-stage preconditioner that couples the multiscale system with a smoother is derived for the iterative solution of the fine-scale linear system. Various numerical experiments are presented to demonstrate accuracy and robustness of the method.

  4. Time-parallel multiscale/multiphysics framework

    SciTech Connect

    Frantziskonis, G.; Muralidharan, Krishna; Deymier, Pierre; Simunovic, Srdjan; Nukala, Phani K; Pannala, Sreekanth

    2009-01-01

    We introduce the time-parallel compound wavelet matrix method (tpCWM) for modeling the temporal evolution of multiscale and multiphysics systems. The method couples time parallel (TP) and CWM methods operating at different spatial and temporal scales. We demonstrate the efficiency of our approach on two examples: a chemical reaction kinetic system and a non-linear predator prey system. Our results indicate that the tpCWM technique is capable of accelerating time-to-solution by 2 3-orders of magnitude and is amenable to efficient parallel implementation.

  5. Evaluation of natural colonisation of cementitious materials: effect of bioreceptivity and environmental conditions.

    PubMed

    Manso, Sandra; Calvo-Torras, María Ángeles; De Belie, Nele; Segura, Ignacio; Aguado, Antonio

    2015-04-15

    Incorporation of living organisms, such as photosynthetic organisms, on the structure envelope has become a priority in the area of architecture and construction due to aesthetical, economic and ecological advantages. Important research efforts are made to achieve further improvements, such as for the development of cementitious materials with an enhanced bioreceptivity to stimulate biological growth. Previously, the study of the bioreceptivity of cementitious materials has been carried out mainly under laboratory conditions although field-scale experiments may present different results. This work aims at analysing the colonisation of cementitious materials with different levels of bioreceptivity by placing them in three different environmental conditions. Specimens did not present visual colonisation, which indicates that environmental conditions have a greater impact than intrinsic properties of the material at this stage. Therefore, it appears that in addition to an optimized bioreceptivity of the concrete (i.e., composition, porosity and roughness), extra measures are indispensable for a rapid development of biological growth on concrete surfaces. An analysis of the colonisation in terms of genus and quantity of the most representative microorganisms found on the specimens for each location was carried out and related to weather conditions, such as monthly average temperature and total precipitation, and air quality in terms of NOx, SO2, CO and O3. OPC-based specimens presented a higher colonisation regarding both biodiversity and quantity. However, results obtained in a previous experimental programme under laboratory conditions suggested a higher suitability of Magnesium Phosphate Cement-based (MPC-based) specimens for algal growth. Consequently, carefully considering the environment and the relationships between the different organisms present in an environment is vital for successfully using a cementitious material as a substrate for biological growth.

  6. Final Report - Assessment of Potential Phosphate Ion-Cementitious Materials Interactions

    SciTech Connect

    Naus, Dan J; Mattus, Catherine H; Dole, Leslie Robert

    2007-06-01

    The objectives of this limited study were to: (1) review the potential for degradation of cementitious materials due to exposure to high concentrations of phosphate ions; (2) provide an improved understanding of any significant factors that may lead to a requirement to establish exposure limits for concrete structures exposed to soils or ground waters containing high levels of phosphate ions; (3) recommend, as appropriate, whether a limitation on phosphate ion concentration in soils or ground water is required to avoid degradation of concrete structures; and (4) provide a "primer" on factors that can affect the durability of concrete materials and structures in nuclear power plants. An assessment of the potential effects of phosphate ions on cementitious materials was made through a review of the literature, contacts with concrete research personnel, and conduct of a "bench-scale" laboratory investigation. Results of these activities indicate that: no harmful interactions occur between phosphates and cementitious materials unless phosphates are present in the form of phosphoric acid; phosphates have been incorporated into concrete as set retarders, and phosphate cements have been used for infrastructure repair; no standards or guidelines exist pertaining to applications of reinforced concrete structures in high-phosphate environments; interactions of phosphate ions and cementitious materials has not been a concern of the research community; and laboratory results indicate similar performance of specimens cured in phosphate solutions and those cured in a calcium hydroxide solution after exposure periods of up to eighteen months. Relative to the "primer," a separate NUREG report has been prepared that provides a review of pertinent factors that can affect the durability of nuclear power plant reinforced concrete structures.

  7. Use of polypropylene fibers coated with nano-silica particles into a cementitious mortar

    NASA Astrophysics Data System (ADS)

    Coppola, B.; Di Maio, L.; Scarfato, P.; Incarnato, L.

    2015-12-01

    Fiber reinforced cementitious composite (FRCC) materials have been widely used during last decades in order to overcome some of traditional cementitious materials issues: brittle behaviour, fire resistance, cover spalling, impact strength. For composite materials, fiber/matrix bond plays an important role because by increasing fiber/matrix interactions is possible to increase the behaviour of the entire material. In this study, in order to improve fiber to matrix adhesion, two chemical treatments of polypropylene fibers were investigated: alkaline hydrolysis and nano-silica sol-gel particles deposition. Treatmtents effect on fibers morphology and mechanical properties was investigated by scanning electron microscopy (SEM) and tensile tests. SEM investigations report the presence of spherical nano-silica particles on fiber surface, in the case of sol-gel process, while alkaline hydrolysis leads to an increase of fibers roughness. Both treatments have negligible influence on fibers mechanical properties confirming the possibility of their use in a cementitious mortar. Pullout tests were carried out considering three embedded length of fibers in mortar samples (10, 20 and 30 mm, respectively) showing an increase of pullout energy for treated fibers. The influence on fiber reinforced mortar mechanical properties was investigated by three-point flexural tests on prismatic specimens considering two fibers length (15 and 30 mm) and two fibers volume fractions (0.50 and 1.00 %). A general increase of flexural strength over the reference mix was achieved and an overall better behaviour is recognizable for mortars containing treated fibers.

  8. Use of polypropylene fibers coated with nano-silica particles into a cementitious mortar

    SciTech Connect

    Coppola, B. Di Maio, L.; Scarfato, P.; Incarnato, L.

    2015-12-17

    Fiber reinforced cementitious composite (FRCC) materials have been widely used during last decades in order to overcome some of traditional cementitious materials issues: brittle behaviour, fire resistance, cover spalling, impact strength. For composite materials, fiber/matrix bond plays an important role because by increasing fiber/matrix interactions is possible to increase the behaviour of the entire material. In this study, in order to improve fiber to matrix adhesion, two chemical treatments of polypropylene fibers were investigated: alkaline hydrolysis and nano-silica sol-gel particles deposition. Treatmtents effect on fibers morphology and mechanical properties was investigated by scanning electron microscopy (SEM) and tensile tests. SEM investigations report the presence of spherical nano-silica particles on fiber surface, in the case of sol-gel process, while alkaline hydrolysis leads to an increase of fibers roughness. Both treatments have negligible influence on fibers mechanical properties confirming the possibility of their use in a cementitious mortar. Pullout tests were carried out considering three embedded length of fibers in mortar samples (10, 20 and 30 mm, respectively) showing an increase of pullout energy for treated fibers. The influence on fiber reinforced mortar mechanical properties was investigated by three-point flexural tests on prismatic specimens considering two fibers length (15 and 30 mm) and two fibers volume fractions (0.50 and 1.00 %). A general increase of flexural strength over the reference mix was achieved and an overall better behaviour is recognizable for mortars containing treated fibers.

  9. Effects of alloying and local order in AuNi contacts for Ohmic radio frequency micro electro mechanical systems switches via multi-scale simulation

    NASA Astrophysics Data System (ADS)

    Gaddy, Benjamin E.; Kingon, Angus I.; Irving, Douglas L.

    2013-05-01

    Ohmic RF-MEMS switches hold much promise for low power wireless communication, but long-term degradation currently plagues their reliable use. Failure in these devices occurs at the contact and is complicated by the fact that the same asperities that bear the mechanical load are also important to the flow of electrical current needed for signal processing. Materials selection holds the key to overcoming the barriers that prevent widespread use. Current efforts in materials selection have been based on the material's (or alloy's) ability to resist oxidation as well as its room-temperature properties, such as hardness and electrical conductivity. No ideal solution has yet been found via this route. This may be due, in part, to the fact that the in-use changes to the local environment of the asperity are not included in the selection criteria. For example, Joule heating would be expected to raise the local temperature of the asperity and impose a non-equilibrium thermal gradient in the same region expected to respond to mechanical actuation. We propose that these conditions should be considered in the selection process, as they would be expected to alter mechanical, electrical, and chemical mechanisms in the vicinity of the surface. To this end, we simulate the actuation of an Ohmic radio frequency micro electro mechanical systems switch by using a multi-scale method to model a current-carrying asperity in contact with a polycrystalline substrate. Our method couples continuum solutions of electrical and thermal transport equations to an underlying molecular dynamics simulation. We present simulations of gold-nickel asperities and substrates in order to evaluate the influence of alloying and local order on the early stages of contact actuation. The room temperature response of these materials is compared to the response of the material when a voltage is applied. Au-Ni interactions are accounted for through modification of the existing Zhou embedded atom method

  10. The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

    PubMed Central

    Vianello, Robert; Domene, Carmen; Mavri, Janez

    2016-01-01

    HIGHLIGHTS Computational techniques provide accurate descriptions of the structure and dynamics of biological systems, contributing to their understanding at an atomic level.Classical MD simulations are a precious computational tool for the processes where no chemical reactions take place.QM calculations provide valuable information about the enzyme activity, being able to distinguish among several mechanistic pathways, provided a carefully selected cluster model of the enzyme is considered.Multiscale QM/MM simulation is the method of choice for the computational treatment of enzyme reactions offering quantitative agreement with experimentally determined reaction parameters.Molecular simulation provide insight into the mechanism of both the catalytic activity and inhibition of monoamine oxidases, thus aiding in the rational design of their inhibitors that are all employed and antidepressants and antiparkinsonian drugs. Aging society and therewith associated neurodegenerative and neuropsychiatric diseases, including depression, Alzheimer's disease, obsessive disorders, and Parkinson's disease, urgently require novel drug candidates. Targets include monoamine oxidases A and B (MAOs), acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and various receptors and transporters. For rational drug design it is particularly important to combine experimental synthetic, kinetic, toxicological, and pharmacological information with structural and computational work. This paper describes the application of various modern computational biochemistry methods in order to improve the understanding of a relationship between the structure and function of large biological systems including ion channels, transporters, receptors, and metabolic enzymes. The methods covered stem from classical molecular dynamics simulations to understand the physical basis and the time evolution of the structures, to combined QM, and QM/MM approaches to probe the chemical mechanisms of enzymatic

  11. The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes.

    PubMed

    Vianello, Robert; Domene, Carmen; Mavri, Janez

    2016-01-01

    HIGHLIGHTS Computational techniques provide accurate descriptions of the structure and dynamics of biological systems, contributing to their understanding at an atomic level.Classical MD simulations are a precious computational tool for the processes where no chemical reactions take place.QM calculations provide valuable information about the enzyme activity, being able to distinguish among several mechanistic pathways, provided a carefully selected cluster model of the enzyme is considered.Multiscale QM/MM simulation is the method of choice for the computational treatment of enzyme reactions offering quantitative agreement with experimentally determined reaction parameters.Molecular simulation provide insight into the mechanism of both the catalytic activity and inhibition of monoamine oxidases, thus aiding in the rational design of their inhibitors that are all employed and antidepressants and antiparkinsonian drugs. Aging society and therewith associated neurodegenerative and neuropsychiatric diseases, including depression, Alzheimer's disease, obsessive disorders, and Parkinson's disease, urgently require novel drug candidates. Targets include monoamine oxidases A and B (MAOs), acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and various receptors and transporters. For rational drug design it is particularly important to combine experimental synthetic, kinetic, toxicological, and pharmacological information with structural and computational work. This paper describes the application of various modern computational biochemistry methods in order to improve the understanding of a relationship between the structure and function of large biological systems including ion channels, transporters, receptors, and metabolic enzymes. The methods covered stem from classical molecular dynamics simulations to understand the physical basis and the time evolution of the structures, to combined QM, and QM/MM approaches to probe the chemical mechanisms of enzymatic

  12. Bio-inspired homogeneous multi-scale place recognition.

    PubMed

    Chen, Zetao; Lowry, Stephanie; Jacobson, Adam; Hasselmo, Michael E; Milford, Michael

    2015-12-01

    Robotic mapping and localization systems typically operate at either one fixed spatial scale, or over two, combining a local metric map and a global topological map. In contrast, recent high profile discoveries in neuroscience have indicated that animals such as rodents navigate the world using multiple parallel maps, with each map encoding the world at a specific spatial scale. While a number of theoretical-only investigations have hypothesized several possible benefits of such a multi-scale mapping system, no one has comprehensively investigated the potential mapping and place recognition performance benefits for navigating robots in large real world environments, especially using more than two homogeneous map scales. In this paper we present a biologically-inspired multi-scale mapping system mimicking the rodent multi-scale map. Unlike hybrid metric-topological multi-scale robot mapping systems, this new system is homogeneous, distinguishable only by scale, like rodent neural maps. We present methods for training each network to learn and recognize places at a specific spatial scale, and techniques for combining the output from each of these parallel networks. This approach differs from traditional probabilistic robotic methods, where place recognition spatial specificity is passively driven by models of sensor uncertainty. Instead we intentionally create parallel learning systems that learn associations between sensory input and the environment at different spatial scales. We also conduct a systematic series of experiments and parameter studies that determine the effect on performance of using different neural map scaling ratios and different numbers of discrete map scales. The results demonstrate that a multi-scale approach universally improves place recognition performance and is capable of producing better than state of the art performance compared to existing robotic navigation algorithms. We analyze the results and discuss the implications with respect to

  13. Lyapunov, singular and bred vectors in a multi-scale system: an empirical exploration of vectors related to instabilities

    NASA Astrophysics Data System (ADS)

    Norwood, Adrienne; Kalnay, Eugenia; Ide, Kayo; Yang, Shu-Chih; Wolfe, Christopher

    2013-06-01

    We compute and compare the three types of vectors frequently used to explore the instability properties of dynamical models, namely Lyapunov vectors (LVs), singular vectors (SVs) and bred vectors (BVs) in two systems, using the Wolfe-Samelson (2007 Tellus A 59 355-66) algorithm to compute all of the Lyapunov vectors. The first system is the Lorenz (1963 J. Atmos. Sci. 20 130-41) three-variable model. Although the leading Lyapunov vector, LV1, grows fastest globally, the second Lyapunov vector, LV2, which has zero growth globally, often grows faster than LV1 locally. Whenever this happens, BVs grow closer to LV2, suggesting that in larger atmospheric or oceanic models where several instabilities can grow in different areas of the world, BVs will grow toward the fastest growing local unstable mode. A comparison of their growth rates at different times shows that all three types of dynamical vectors have the ability to predict regime changes and the duration of the new regime based on their growth rates in the last orbit of the old regime, as shown for BVs by Evans et al (2004 Bull. Am. Meteorol. Soc. 520-4). LV1 and BVs have similar predictive skill, LV2 has a tendency to produce false alarms, and even LV3 shows that maximum decay is also associated with regime change. Initial and final SVs grow much faster and are the most accurate predictors of regime change, although the characteristics of the initial SVs are strongly dependent on the length of the optimization window. The second system is the toy ‘ocean-atmosphere’ model developed by Peña and Kalnay (2004 Nonlinear Process. Geophys. 11 319-27) coupling three Lorenz (1963 J. Atmos. Sci. 20 130-41) systems with different time scales, in order to test the effects of fast and slow modes of growth on the dynamical vectors. A fast ‘extratropical atmosphere’ is weakly coupled to a fast ‘tropical atmosphere’ which is, in turn, strongly coupled to a slow ‘ocean’ system, the latter coupling imitating the

  14. MULTISCALE MATHEMATICS FOR BIOMASS CONVERSION TO RENEWABLE HYDROGEN

    SciTech Connect

    Vlachos, Dionisios; Plechac, Petr; Katsoulakis, Markos

    2013-09-05

    The overall objective of this project is to develop multiscale models for understanding and eventually designing complex processes for renewables. To the best of our knowledge, our work is the first attempt at modeling complex reacting systems, whose performance relies on underlying multiscale mathematics. Our specific application lies at the heart of biofuels initiatives of DOE and entails modeling of catalytic systems, to enable economic, environmentally benign, and efficient conversion of biomass into either hydrogen or valuable chemicals. Specific goals include: (i) Development of rigorous spatio-temporal coarse-grained kinetic Monte Carlo (KMC) mathematics and simulation for microscopic processes encountered in biomass transformation. (ii) Development of hybrid multiscale simulation that links stochastic simulation to a deterministic partial differential equation (PDE) model for an entire reactor. (iii) Development of hybrid multiscale simulation that links KMC simulation with quantum density functional theory (DFT) calculations. (iv) Development of parallelization of models of (i)-(iii) to take advantage of Petaflop computing and enable real world applications of complex, multiscale models. In this NCE period, we continued addressing these objectives and completed the proposed work. Main initiatives, key results, and activities are outlined.

  15. Sensitivity of the Weather Research and Forecast/Community Multiscale Air Quality modeling system to MODIS LAI, FPAR, and albedo

    NASA Astrophysics Data System (ADS)

    Ran, Limei; Gilliam, Robert; Binkowski, Francis S.; Xiu, Aijun; Pleim, Jonathan; Band, Larry

    2015-08-01

    This study aims to improve land surface processes in a retrospective meteorology and air quality modeling system through the use of Moderate Resolution Imaging Spectroradiometer (MODIS) vegetation and albedo products for more realistic vegetation and surface representation. MODIS leaf area index (LAI), fraction of absorbed photosynthetically active radiation (FPAR), and albedo are incorporated into the Pleim-Xiu land surface model (PX LSM) used in a combined meteorology and air quality modeling system. The current PX LSM intentionally exaggerates vegetation coverage and LAI in western dry lands so that its soil moisture nudging scheme is more effective in simulating surface temperature and mixing ratio. Reduced vegetation coverage from the PX LSM with MODIS input results in hotter and dryer daytime conditions with reduced ozone dry deposition velocities in much of western North America. Evaluations of the new system indicate greater error and bias in temperature, but reduced error and bias in moisture with the MODIS vegetation input. Hotter daytime temperatures and reduced dry deposition result in greater ozone concentrations in the western arid regions even with deeper boundary layer depths. MODIS albedo has much less impact on the meteorology simulations than MODIS LAI and FPAR. The MODIS vegetation and albedo input does not have much influence in the east where differences in vegetation and albedo parameters are less extreme. Evaluation results showing increased temperature errors with more accurate representation of vegetation suggests that improvements are needed in the model surface physics, particularly the soil processes in the PX LSM.

  16. Multiscale Mathematics for Biomass Conversion to Renewable Hydrogen

    SciTech Connect

    Plechac, Petr

    2016-03-01

    The overall objective of this project was to develop multiscale models for understanding and eventually designing complex processes for renewables. To the best of our knowledge, our work is the first attempt at modeling complex reacting systems, whose performance relies on underlying multiscale mathematics and developing rigorous mathematical techniques and computational algorithms to study such models. Our specific application lies at the heart of biofuels initiatives of DOE and entails modeling of catalytic systems, to enable economic, environmentally benign, and efficient conversion of biomass into either hydrogen or valuable chemicals.

  17. Complexity multiscale asynchrony measure and behavior for interacting financial dynamics

    NASA Astrophysics Data System (ADS)

    Yang, Ge; Wang, Jun; Niu, Hongli

    2016-08-01

    A stochastic financial price process is proposed and investigated by the finite-range multitype contact dynamical system, in an attempt to study the nonlinear behaviors of real asset markets. The viruses spreading process in a finite-range multitype system is used to imitate the interacting behaviors of diverse investment attitudes in a financial market, and the empirical research on descriptive statistics and autocorrelation behaviors of return time series is performed for different values of propagation rates. Then the multiscale entropy analysis is adopted to study several different shuffled return series, including the original return series, the corresponding reversal series, the random shuffled series, the volatility shuffled series and the Zipf-type shuffled series. Furthermore, we propose and compare the multiscale cross-sample entropy and its modification algorithm called composite multiscale cross-sample entropy. We apply them to study the asynchrony of pairs of time series under different time scales.

  18. Systems Pharmacology Dissection of Multi-Scale Mechanisms of Action for Herbal Medicines in Stroke Treatment and Prevention

    PubMed Central

    Zhang, Jingxiao; Li, Yan; Chen, Xuetong; Pan, Yanqiu; Zhang, Shuwei; Wang, Yonghua

    2014-01-01

    Annually, tens of millions of first-ever strokes occur in the world; however, currently there is lack of effective and widely applicable pharmacological treatments for stroke patients. Herbal medicines, characterized as multi-constituent, multi-target and multi-effect, have been acknowledged with conspicuous effects in treating stroke, and attract extensive interest of researchers although the mechanism of action is yet unclear. In this work, we introduce an innovative systems-pharmacology method that combines pharmacokinetic prescreening, target fishing and network analysis to decipher the mechanisms of action of 10 herbal medicines like Salvia miltiorrhizae, Ginkgo biloba and Ephedrae herba which are efficient in stroke treatment and prevention. Our systematic analysis results display that, in these anti-stroke herbal medicines, 168 out of 1285 constituents with the favorable pharmacokinetic profiles might be implicated in stroke therapy, and the systematic use of these compounds probably acts through multiple mechanisms to synergistically benefit patients with stroke, which can roughly be classified as preventing ischemic inflammatory response, scavenging free radicals and inhibiting neuronal apoptosis against ischemic cerebral damage, as well as exhibiting lipid-lowering, anti-diabetic, anti-thrombotic and antiplatelet effects to decrease recurrent strokes. Relying on systems biology-based analysis, we speculate that herbal medicines, being characterized as the classical combination therapies, might be not only engaged in multiple mechanisms of action to synergistically improve the stroke outcomes, but also might be participated in reducing the risk factors for recurrent strokes. PMID:25093322

  19. Environmental Assessment and Monitoring with ICAMS (Image Characterization and Modeling System) Using Multiscale Remote-Sensing Data

    NASA Technical Reports Server (NTRS)

    Lam, N.; Qiu, H.-I.; Quattrochi, Dale A.; Zhao, Wei

    1997-01-01

    With the rapid increase in spatial data, especially in the NASA-EOS (Earth Observing System) era, it is necessary to develop efficient and innovative tools to handle and analyze these data so that environmental conditions can be assessed and monitored. A main difficulty facing geographers and environmental scientists in environmental assessment and measurement is that spatial analytical tools are not easily accessible. We have recently developed a remote sensing/GIS software module called Image Characterization and Modeling System (ICAMS) to provide specialized spatial analytical tools for the measurement and characterization of satellite and other forms of spatial data. ICAMS runs on both the Intergraph-MGE and Arc/info UNIX and Windows-NT platforms. The main techniques in ICAMS include fractal measurement methods, variogram analysis, spatial autocorrelation statistics, textural measures, aggregation techniques, normalized difference vegetation index (NDVI), and delineation of land/water and vegetated/non-vegetated boundaries. In this paper, we demonstrate the main applications of ICAMS on the Intergraph-MGE platform using Landsat Thematic Mapper images from the city of Lake Charles, Louisiana. While the utilities of ICAMS' spatial measurement methods (e.g., fractal indices) in assessing environmental conditions remain to be researched, making the software available to a wider scientific community can permit the techniques in ICAMS to be evaluated and used for a diversity of applications. The findings from these various studies should lead to improved algorithms and more reliable models for environmental assessment and monitoring.

  20. Systems pharmacology dissection of multi-scale mechanisms of action for herbal medicines in stroke treatment and prevention.

    PubMed

    Zhang, Jingxiao; Li, Yan; Chen, Xuetong; Pan, Yanqiu; Zhang, Shuwei; Wang, Yonghua

    2014-01-01

    Annually, tens of millions of first-ever strokes occur in the world; however, currently there is lack of effective and widely applicable pharmacological treatments for stroke patients. Herbal medicines, characterized as multi-constituent, multi-target and multi-effect, have been acknowledged with conspicuous effects in treating stroke, and attract extensive interest of researchers although the mechanism of action is yet unclear. In this work, we introduce an innovative systems-pharmacology method that combines pharmacokinetic prescreening, target fishing and network analysis to decipher the mechanisms of action of 10 herbal medicines like Salvia miltiorrhizae, Ginkgo biloba and Ephedrae herba which are efficient in stroke treatment and prevention. Our systematic analysis results display that, in these anti-stroke herbal medicines, 168 out of 1285 constituents with the favorable pharmacokinetic profiles might be implicated in stroke therapy, and the systematic use of these compounds probably acts through multiple mechanisms to synergistically benefit patients with stroke, which can roughly be classified as preventing ischemic inflammatory response, scavenging free radicals and inhibiting neuronal apoptosis against ischemic cerebral damage, as well as exhibiting lipid-lowering, anti-diabetic, anti-thrombotic and antiplatelet effects to decrease recurrent strokes. Relying on systems biology-based analysis, we speculate that herbal medicines, being characterized as the classical combination therapies, might be not only engaged in multiple mechanisms of action to synergistically improve the stroke outcomes, but also might be participated in reducing the risk factors for recurrent strokes.

  1. Modeling ozone and aerosol formation and transport in the pacific northwest with the community Multi-Scale Air Quality (CMAQ) modeling system.

    PubMed

    O'Neill, Susan M; Lamb, Brian K; Chen, Jack; Claiborn, Candis; Finn, Dennis; Otterson, Sally; Figueroa, Cristiana; Bowman, Clint; Boyer, Mike; Wilson, Rob; Arnold, Jeff; Aalbers, Steven; Stocum, Jeffrey; Swab, Christopher; Stoll, Matt; Dubois, Mike; Anderson, Mary

    2006-02-15

    The Community Multi-Scale Air Quality (CMAQ) modeling system was used to investigate ozone and aerosol concentrations in the Pacific Northwest (PNW) during hot summertime conditions during July 1-15, 1996. Two emission inventories (El) were developed: emissions for the first El were based upon the National Emission Trend 1996 (NET96) database and the BEIS2 biogenic emission model, and emissions for the second El were developed through a "bottom up" approach that included biogenic emissions obtained from the GLOBEIS model. The two simulations showed that elevated PM2.5 concentrations occurred near and downwind of the Interstate-5 corridor along the foothills of the Cascade Mountains and in forested areas of central Idaho. The relative contributions of organic and inorganic aerosols varied by region, but generally organic aerosols constituted the largest fraction of PM2.5. In wilderness areas near the 1-5 corridor, organic carbon from anthropogenic sources contributed approximately 50% of the total organic carbon with the remainder from biogenic precursors, while in wilderness areas in Idaho, biogenic organic carbon accounted for 80% of the total organic aerosol. Regional analysis of the secondary organic aerosol formation in the Columbia River Gorge, Central Idaho, and the Olympics/Puget Sound showed that the production rate of secondary organic carbon depends on local terpene concentrations and the local oxidizing capacity of the atmosphere, which was strongly influenced by anthropogenic emissions. Comparison with observations from 12 IMPROVE sites and 21 ozone monitoring sites showed that results from the two El simulations generally bracketed the average observed PM parameters and that errors calculated for the model results were within acceptable bounds. Analysis across all statistical parameters indicated that the NW-AIRQUEST El solution performed better at predicting PM2.5, PM1, and beta(ext) even though organic carbon PM was over-predicted, and the NET96 El

  2. The air quality forecast in Beijing with Community Multi-scale Air Quality Modeling (CMAQ) System: model evaluation and improvement

    NASA Astrophysics Data System (ADS)

    Wu, Q.

    2013-12-01

    The MM5-SMOKE-CMAQ model system, which is developed by the United States Environmental Protection Agency(U.S. EPA) as the Models-3 system, has been used for the daily air quality forecast in the Beijing Municipal Environmental Monitoring Center(Beijing MEMC), as a part of the Ensemble Air Quality Forecast System for Beijing(EMS-Beijing) since the Olympic Games year 2008. In this study, we collect the daily forecast results of the CMAQ model in the whole year 2010 for the model evaluation. The results show that the model play a good model performance in most days but underestimate obviously in some air pollution episode. A typical air pollution episode from 11st - 20th January 2010 was chosen, which the air pollution index(API) of particulate matter (PM10) observed by Beijing MEMC reaches to 180 while the prediction of PM10-API is about 100. Taking in account all stations in Beijing, including urban and suburban stations, three numerical methods are used for model improvement: firstly, enhance the inner domain with 4km grids, the coverage from only Beijing to the area including its surrounding cities; secondly, update the Beijing stationary area emission inventory, from statistical county-level to village-town level, that would provide more detail spatial informance for area emissions; thirdly, add some industrial points emission in Beijing's surrounding cities, the latter two are both the improvement of emission. As the result, the peak of the nine national standard stations averaged PM10-API, which is simulated by CMAQ as daily hindcast PM10-API, reach to 160 and much near to the observation. The new results show better model performance, which the correlation coefficent is 0.93 in national standard stations average and 0.84 in all stations, the relative error is 15.7% in national standard stations averaged and 27% in all stations. The time series of 9 national standard in Beijing urban The scatter diagram of all stations in Beijing, the red is the forecast and

  3. Land use and disturbance interactions in dynamic arid systems: Multiscale remote sensing approaches for monitoring and analyzing riparian vegetation change

    NASA Astrophysics Data System (ADS)

    Villarreal, Miguel L.

    Riparian systems are comprised of interacting aquatic and terrestrial elements that contribute distinctively to the natural capital of arid landscapes. Riparian vegetation is a major component of riparian systems, providing the ecosystem services required to support watershed health. The spatial and temporal distributions of riparian vegetation are influenced by hydrologic and disturbance processes operating at scales from local to regional. I believe both these processes are well suited to monitoring using synoptic and multitemporal approaches. The research in this dissertation is presented as 3 related studies. The first study focused on historical riparian dynamics related to natural disturbance and land use. Using current and historical riparian vegetation maps, we examined vegetation change within catchments of varying land use intensity. Results suggest that land use activities and wastewater subsidy affect the rate of development and diversity of riparian community types. The second study used moderate resolution satellite imagery to monitor changes in riparian structure and pattern within a land cover change framework. We classified Landsat Thematic Mapper satellite imagery of the Upper Santa Cruz River watershed using Classification and Regression Tree (CART) models. We tested the ability of our models to capture change at landscape, floodplain, and catchment scales, centering our change detection efforts on a riparian tree die-off episode and found they can be used to describe both general landscape dynamics and disturbance-related riparian change. The third study examined historical and environmental factors contributing to spatial patterns of vegetation following two riparian tree die-offs. We used high resolution aerial imagery to map locations of individual live and dead trees and collected a suite of environmental variables and historical variables related directly and indirectly to land use and disturbance history. We tested for differences between

  4. USE OF CEMENTITIOUS MATERIALS FOR SRS REACTOR FACILITY IN-SITU DECOMMISSIONING - 11620

    SciTech Connect

    Langton, C.; Stefanko, D.; Serrato, M.; Blankenship, J.; Griffin, W.; Waymer, J.; Matheny, D.; Singh, D.

    2010-12-07

    The United States Department of Energy (US DOE) concept for facility in-situ decommissioning (ISD) is to physically stabilize and isolate in tact, structurally sound facilities that are no longer needed for their original purpose of, i.e., producing (reactor facilities), processing (isotope separation facilities) or storing radioactive materials. The Savannah River Site 105-P and 105-R Reactor Facility ISD requires about 250,000 cubic yards of grout to fill the below grade structure. The fills are designed to prevent subsidence, reduce water infiltration, and isolate contaminated materials. This work is being performed as a Comprehensive Environmental Response, Compensations and Liability Act (CERCLA) action and is part of the overall soil and groundwater completion projects for P- and R-Areas. Cementitious materials were designed for the following applications: (1) Below grade massive voids/rooms: Portland cement-based structural flowable fills for - Bulk filling, Restricted placement and Underwater placement. (2) Special below grade applications for reduced load bearing capacity needs: Cellular portland cement lightweight fill (3) Reactor vessel fills that are compatible with reactive metal (aluminum metal) components in the reactor vessels: Calcium sulfoaluminate flowable fill, and Magnesium potassium phosphate flowable fill. (4) Caps to prevent water infiltration and intrusion into areas with the highest levels of radionuclides: Portland cement based shrinkage compensating concrete. A system engineering approach was used to identify functions and requirements of the fill and capping materials. Laboratory testing was performed to identify candidate formulations and develop final design mixes. Scale-up testing was performed to verify material production and placement as well as fresh and cured properties. The 105-P and 105-R ISD projects are currently in progress and are expected to be complete in 2012. The focus of this paper is to describe the (1) grout mixes

  5. A multi-scale decision support system for the analysis of the effects of USDA NRCS conservation programs in Michigan.

    NASA Astrophysics Data System (ADS)

    Powell, R. B.; French, N. H.; Brooks, C.; Billmire, M. G.; Anderson, V.

    2008-12-01

    This presentation summarizes a 4 year Cooperative Agreement between the Michigan NRCS and the Michigan Tech Research Institute that has focused on the integration of geospatial data to assess and quantify the effectiveness of farm conservation programs in the state of Michigan. We review projects from a small watershed scale to a statewide analysis of environmental factors affected by NRCS conservation programs. On the local scale, we have characterized and analyzed 2005-2007 water quality and land-use data to investigate how a study watershed responds to storm events and changing agricultural land use. On the statewide scale, we have completed an example of an Environmental Quality Index (EQI) that includes geospatial data on soil condition, surface water health, land habitat integrity, and air quality. Geospatial results are derived from imagery analysis, published models, and GIS data sources. The data is integrated into a web-based decision support system that provides access to the model with weightings based on expert NRCS input and the ability to customize weights to analyze the effect of different conservation practices. The EQI tool enables the MI NRCS to compare environmental quality to levels of conservation effort, and includes examples of longer-term change for water quality and riparian habitat.

  6. Multiscale Modeling in the Clinic: Drug Design and Development

    SciTech Connect

    Clancy, Colleen E.; An, Gary; Cannon, William R.; Liu, Yaling; May, Elebeoba E.; Ortoleva, Peter; Popel, Aleksander S.; Sluka, James P.; Su, Jing; Vicini, Paolo; Zhou, Xiaobo; Eckmann, David M.

    2016-02-17

    A wide range of length and time scales are relevant to pharmacology, especially in drug development, drug design and drug delivery. Therefore, multi-scale computational modeling and simulation methods and paradigms that advance the linkage of phenomena occurring at these multiple scales have become increasingly important. Multi-scale approaches present in silico opportunities to advance laboratory research to bedside clinical applications in pharmaceuticals research. This is achievable through the capability of modeling to reveal phenomena occurring across multiple spatial and temporal scales, which are not otherwise readily accessible to experimentation. The resultant models, when validated, are capable of making testable predictions to guide drug design and delivery. In this review we describe the goals, methods, and opportunities of multi-scale modeling in drug design and development. We demonstrate the impact of multiple scales of modeling in this field. We indicate the common mathematical techniques employed for multi-scale modeling approaches used in pharmacology and present several examples illustrating the current state-of-the-art regarding drug development for: Excitable Systems (Heart); Cancer (Metastasis and Differentiation); Cancer (Angiogenesis and Drug Targeting); Metabolic Disorders; and Inflammation and Sepsis. We conclude with a focus on barriers to successful clinical translation of drug development, drug design and drug delivery multi-scale models.

  7. Development of a multi-scale and multi-modality imaging system to characterize tumours and their microenvironment in vivo

    NASA Astrophysics Data System (ADS)

    Rouffiac, Valérie; Ser-Leroux, Karine; Dugon, Emilie; Leguerney, Ingrid; Polrot, Mélanie; Robin, Sandra; Salomé-Desnoulez, Sophie; Ginefri, Jean-Christophe; Sebrié, Catherine; Laplace-Builhé, Corinne

    2015-03-01

    In vivo high-resolution imaging of tumor development is possible through dorsal skinfold chamber implantable on mice model. However, current intravital imaging systems are weakly tolerated along time by mice and do not allow multimodality imaging. Our project aims to develop a new chamber for: 1- long-term micro/macroscopic visualization of tumor (vascular and cellular compartments) and tissue microenvironment; and 2- multimodality imaging (photonic, MRI and sonography). Our new experimental device was patented in March 2014 and was primarily assessed on 75 mouse engrafted with 4T1-Luc tumor cell line, and validated in confocal and multiphoton imaging after staining the mice vasculature using Dextran 155KDa-TRITC or Dextran 2000kDa-FITC. Simultaneously, a universal stage was designed for optimal removal of respiratory and cardiac artifacts during microscopy assays. Experimental results from optical, ultrasound (Bmode and pulse subtraction mode) and MRI imaging (anatomic sequences) showed that our patented design, unlike commercial devices, improves longitudinal monitoring over several weeks (35 days on average against 12 for the commercial chamber) and allows for a better characterization of the early and late tissue alterations due to tumour development. We also demonstrated the compatibility for multimodality imaging and the increase of mice survival was by a factor of 2.9, with our new skinfold chamber. Current developments include: 1- defining new procedures for multi-labelling of cells and tissue (screening of fluorescent molecules and imaging protocols); 2- developing ultrasound and MRI imaging procedures with specific probes; 3- correlating optical/ultrasound/MRI data for a complete mapping of tumour development and microenvironment.

  8. Environmental impacts of innovative dairy farming systems aiming at improved internal nutrient cycling: A multi-scale assessment.

    PubMed

    de Vries, W; Kros, J; Dolman, M A; Vellinga, Th V; de Boer, H C; Gerritsen, A L; Sonneveld, M P W; Bouma, J

    2015-12-01

    Several dairy farms in the Netherlands aim at reducing environmental impacts by improving the internal nutrient cycle (INC) on their farm by optimizing the use of available on-farm resources. This study evaluates the environmental performance of selected INC farms in the Northern Friesian Woodlands in comparison to regular benchmark farms using a Life Cycle Assessment. Regular farms were selected on the basis of comparability in terms of milk production per farm and per hectare, soil type and drainage conditions. In addition, the environmental impacts of INC farming at landscape level were evaluated with the integrated modelling system INITIATOR, using spatially explicit input data on animal numbers, land use, agricultural management, meteorology and soil, assuming that all farms practised the principle of INC farming. Impact categories used at both farm and landscape levels were global warming potential, acidification potential and eutrophication potential. Additional farm level indicators were land occupation and non-renewable energy use, and furthermore all farm level indicators were also expressed per kg fat and protein corrected milk. Results showed that both on-farm and off-farm non-renewable energy use was significantly lower at INC farms as compared with regular farms. Although nearly all other environmental impacts were numerically lower, both on-farm and off-farm, differences were not statistically significant. Nitrogen losses to air and water decreased by on average 5 to 10% when INC farming would be implemented for the whole region. The impact of INC farming on the global warming potential and eutrophication potential was, however, almost negligible (<2%) at regional level. This was due to a negligible impact on the methane emissions and on the surplus and thereby on the soil accumulation and losses of phosphorus to water at INC farms, illustrating the focus of these farms on closing the nitrogen cycle.

  9. Co-creating Understanding in Water Use & Agricultural Resilience in a Multi-scale Natural-human System: Sacramento River Valley--California's Water Heartland in Transition

    NASA Astrophysics Data System (ADS)

    Fairbanks, D. H.; Brimlowe, J.; Chaudry, A.; Gray, K.; Greene, T.; Guzley, R.; Hatfield, C.; Houk, E.; Le Page, C.

    2012-12-01

    The Sacramento River Valley (SRV), valued for its $2.5 billion agricultural production and its biodiversity, is the main supplier of California's water, servicing 25 million people. . Despite rapid changes to the region, little is known about the collective motivations and consequences of land and water use decisions, or the social and environmental vulnerability and resilience of the SRV. The overarching research goal is to examine whether the SRV can continue to supply clean water for California and accommodate agricultural production and biodiversity while coping with climate change and population growth. Without understanding these issues, the resources of the SRV face an uncertain future. The defining goal is to construct a framework that integrates cross-disciplinary and diverse stakeholder perspectives in order to develop a comprehensive understanding of how SRV stakeholders make land and water use decisions. Traditional approaches for modeling have failed to take into consideration multi-scale stakeholder input. Currently there is no effective method to facilitate producers and government agencies in developing a shared representation to address the issues that face the region. To address this gap, researchers and stakeholders are working together to collect and consolidate disconnected knowledge held by stakeholder groups (agencies, irrigation districts, and producers) into a holistic conceptual model of how stakeholders view and make decisions with land and water use under various management systems. Our approach integrates a top-down approach (agency stakeholders) for larger scale management decisions with a conceptual co-creation and data gathering bottom-up approach with local agricultural producer stakeholders for input water and landuse decisions. Land use change models that combine a top-down approach with a bottom-up stakeholder approach are rare and yet essential to understanding how the social process of land use change and ecosystem function are

  10. Dynamic Multiscale Simulation of Polyelectrolyte Nanoassemblies

    DTIC Science & Technology

    2008-08-21

    REPORT Dynamic Multiscale Simulation of Polyelectrolyte Nanoassemblies 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: The goal of this project is to...Std. Z39.18 - 31-May-2008 Dynamic Multiscale Simulation of Polyelectrolyte Nanoassemblies Report Title ABSTRACT The goal of this project is to...Total Number: Sub Contractors (DD882) Inventions (DD882) Final Progress Report Dynamic Multiscale Simulation of Polyelectrolyte Nanoassemblies

  11. A Collaborative Informatics Infrastructure for Multi-scale Science

    SciTech Connect

    Myers, J D; Allison, T C; Bittner, S; Didier, B; Frenklach, M; Green, Jr., W H; Ho, Y; Hewson, J; Koegler, W; Lansing, C; Leahy, D; Lee, M; McCoy, R; Minkoff, M; Nijsure, S; von Laszewski, G; Montoya, D; Pancerella, C; Pinzon, R; Pitz, W J; Rahn, L A; Ruscis, B; Schuchardt, K; Stephan, E; Wagner, A; Windus, T; Yang, C

    2005-05-11

    The Collaboratory for Multi-scale Chemical Science (CMCS) is developing a powerful informatics-based approach to synthesizing multi-scale information to support a systems-based research approach and is applying it in support of combustion research. An open source multi-scale informatics toolkit is being developed that addresses a number of issues core to the emerging concept of knowledge grids including provenance tracking and lightweight federation of data and application resources into cross-scale information flows. The CMCS portal is currently in use by a number of high-profile pilot groups and is playing a significant role in enabling their efforts to improve and extend community maintained chemical reference information.

  12. A Collaborative Informatics Infrastructure for Multi-scale Science

    SciTech Connect

    Myers, James D.; Allison, Thomas C.; Bittner, Sandra; Didier, Brett T.; Frenklach, Michael; Green, William H.; Ho, Yen-Ling; Hewson, John; Koegler, Wendy S.; Lansing, Carina S.; Leahy, David; Lee, Michael; McCoy, Renata; Minkoff, Michael; Nijsure, Sandeep; von Laszewski, Gregor; Montoya, David W.; Pancerella, Carmen M.; Pinzon, Reinhardt; Pitz, William; Rahn, Larry; Ruscic, Branko; Schuchardt, Karen L.; Stephan, Eric G.; Wagner, Albert F.; Windus, Theresa L.; Yang, Christine

    2004-03-28

    The Collaboratory for Multi-scale Chemical Science (CMCS) is developing a powerful informatics-based approach to synthesizing multi-scale information to support a systems-based research approach and is applying it in support of combustion research. An open source multi-scale informatics toolkit is being developed that addresses a number of issues core to the emerging concept of knowledge grids including provenance tracking and lightweight federation of data and application resources into cross-scale information flows. The CMCS portal is currently in use by a number of high-profile pilot groups and is playing a significant role in enabling their efforts to improve and extend community maintained chemical reference information.

  13. A Collaborative Informatics Infrastructure for Multi-scale Science

    SciTech Connect

    Myers, James D.; Allison, Thomas C.; Bittner, Sandra J.; Didier, Brett T.; Frenklach, Michael; Green, William H.; Ho, Yen-Ling; Hewson, John; Koegler, Wendy S.; Lansing, Carina S.; Leahy, David; Lee, Michael; McCoy, Renata; Minkoff, Michael; Nijsure, Sandeep; von Laszewski, Gregor; Montoya, David; Oluwole, Luwi; Pancerella, Carmen M.; Pinzon, Reinhardt; Pitz, William; Rahn, Larry A.; Ruscic, Branko; Schuchardt, Karen L.; Stephan, Eric G.; Wagner, Al; Windus, Theresa L.; Yang, Christine

    2005-10-01

    The Collaboratory for Multi-scale Chemical Science (CMCS) is developing a powerful informatics-based approach to synthesizing multi-scale information to support a systems-based research approach and is applying it in support of combustion research. An open source multi-scale informatics toolkit is being developed that addresses a number of issues core to the emerging concept of knowledge grids including provenance tracking and lightweight federation of data and application resources into cross-scale information flows. The CMCS portal is currently in use by a number of high-profile pilot groups and is playing a significant role in enabling their efforts to improve and extend community maintained chemical reference information.

  14. Multi-scale brain networks.

    PubMed

    Betzel, Richard F; Bassett, Danielle S

    2016-11-11

    The network architecture of the human brain has become a feature of increasing interest to the neuroscientific community, largely because of its potential to illuminate human cognition, its variation over development and aging, and its alteration in disease or injury. Traditional tools and approaches to study this architecture have largely focused on single scales-of topology, time, and space. Expanding beyond this narrow view, we focus this review on pertinent questions and novel methodological advances for the multi-scale brain. We separate our exposition into content related to multi-scale topological structure, multi-scale temporal structure, and multi-scale spatial structure. In each case, we recount empirical evidence for such structures, survey network-based methodological approaches to reveal these structures, and outline current frontiers and open questions. Although predominantly peppered with examples from human neuroimaging, we hope that this account will offer an accessible guide to any neuroscientist aiming to measure, characterize, and understand the full richness of the brain's multiscale network structure-irrespective of species, imaging modality, or spatial resolution.

  15. Computational technology of multiscale modeling the gas flows in microchannels

    NASA Astrophysics Data System (ADS)

    Podryga, V. O.

    2016-11-01

    The work is devoted to modeling the gas mixture flows in engineering microchannels under conditions of many scales of computational domain. The computational technology of using the multiscale approach combining macro - and microscopic models is presented. At macrolevel the nature of the flow and the external influence on it are considered. As a model the system of quasigasdynamic equations is selected. At microlevel the correction of gasdynamic parameters and the determination of boundary conditions are made. As a numerical model the Newton's equations and the molecular dynamics method are selected. Different algorithm types used for implementation of multiscale modeling are considered. The results of the model problems for separate stages are given.

  16. Multiscale image blind denoising.

    PubMed

    Lebrun, Marc; Colom, Miguel; Morel, Jean-Michel

    2015-10-01

    Arguably several thousands papers are dedicated to image denoising. Most papers assume a fixed noise model, mainly white Gaussian or Poissonian. This assumption is only valid for raw images. Yet, in most images handled by the public and even by scientists, the noise model is imperfectly known or unknown. End users only dispose the result of a complex image processing chain effectuated by uncontrolled hardware and software (and sometimes by chemical means). For such images, recent progress in noise estimation permits to estimate from a single image a noise model, which is simultaneously signal and frequency dependent. We propose here a multiscale denoising algorithm adapted to this broad noise model. This leads to a blind denoising algorithm which we demonstrate on real JPEG images and on scans of old photographs for which the formation model is unknown. The consistency of this algorithm is also verified on simulated distorted images. This algorithm is finally compared with the unique state of the art previous blind denoising method.

  17. The Magnetospheric Multiscale Magnetometers

    NASA Astrophysics Data System (ADS)

    Russell, C. T.; Anderson, B. J.; Baumjohann, W.; Bromund, K. R.; Dearborn, D.; Fischer, D.; Le, G.; Leinweber, H. K.; Leneman, D.; Magnes, W.; Means, J. D.; Moldwin, M. B.; Nakamura, R.; Pierce, D.; Plaschke, F.; Rowe, K. M.; Slavin, J. A.; Strangeway, R. J.; Torbert, R.; Hagen, C.; Jernej, I.; Valavanoglou, A.; Richter, I.

    2016-03-01

    The success of the Magnetospheric Multiscale mission depends on the accurate measurement of the magnetic field on all four spacecraft. To ensure this success, two independently designed and built fluxgate magnetometers were developed, avoiding single-point failures. The magnetometers were dubbed the digital fluxgate (DFG), which uses an ASIC implementation and was supplied by the Space Research Institute of the Austrian Academy of Sciences and the analogue magnetometer (AFG) with a more traditional circuit board design supplied by the University of California, Los Angeles. A stringent magnetic cleanliness program was executed under the supervision of the Johns Hopkins University's Applied Physics Laboratory. To achieve mission objectives, the calibration determined on the ground will be refined in space to ensure all eight magnetometers are precisely inter-calibrated. Near real-time data plays a key role in the transmission of high-resolution observations stored on board so rapid processing of the low-resolution data is required. This article describes these instruments, the magnetic cleanliness program, and the instrument pre-launch calibrations, the planned in-flight calibration program, and the information flow that provides the data on the rapid time scale needed for mission success.

  18. OVERVIEW OF THE U.S. DEPARTMENT OF ENERGY AND NUCLEAR REGULATORY COMMISSION PERFORMANCE ASSESSMENT APPROACHES: CEMENTITIOUS BARRIERS PARTNERSHIP

    SciTech Connect

    Langton, C.; Burns, H.

    2009-05-29

    Engineered barriers including cementitious barriers are used at sites disposing or contaminated with low-level radioactive waste to enhance performance of the natural environment with respect to controlling the potential spread of contaminants. Drivers for using cementitious barriers include: high radionuclide inventory, radionuclide characteristics (e.g., long half-live, high mobility due to chemical form/speciation, waste matrix properties, shallow water table, and humid climate that provides water for leaching the waste). This document comprises the first in a series of reports being prepared for the Cementitious Barriers Partnership. The document is divided into two parts which provide a summary of: (1) existing experience in the assessment of performance of cementitious materials used for radioactive waste management and disposal and (2) sensitivity and uncertainty analysis approaches that have been applied for assessments. Each chapter is organized into five parts: Introduction, Regulatory Considerations, Specific Examples, Summary of Modeling Approaches and Conclusions and Needs. The objective of the report is to provide perspective on the state of the practice for conducting assessments for facilities involving cementitious barriers and to identify opportunities for improvements to the existing approaches. Examples are provided in two contexts: (1) performance assessments conducted for waste disposal facilities and (2) performance assessment-like analyses (e.g., risk assessments) conducted under other regulatory regimes. The introductory sections of each section provide a perspective on the purpose of performance assessments and different roles of cementitious materials for radioactive waste management. Significant experience with assessments of cementitious materials associated with radioactive waste disposal concepts exists in the US Department of Energy Complex and the commercial nuclear sector. Recently, the desire to close legacy facilities has created

  19. The solubility of nickel and its migration through the cementitious backfill of a geological disposal facility for nuclear waste.

    PubMed

    Felipe-Sotelo, M; Hinchliff, J; Field, L P; Milodowski, A E; Holt, J D; Taylor, S E; Read, D

    2016-08-15

    This work describes the solubility of nickel under the alkaline conditions anticipated in the near field of a cementitious repository for intermediate level nuclear waste. The measured solubility of Ni in 95%-saturated Ca(OH)2 solution is similar to values obtained in water equilibrated with a bespoke cementitious backfill material, on the order of 5×10(-7)M. Solubility in 0.02M NaOH is one order of magnitude lower. For all solutions, the solubility limiting phase is Ni(OH)2; powder X-ray diffraction and scanning transmission electron microscopy indicate that differences in crystallinity are the likely cause of the lower solubility observed in NaOH. The presence of cellulose degradation products causes an increase in the solubility of Ni by approximately one order of magnitude. The organic compounds significantly increase the rate of Ni transport under advective conditions and show measurable diffusive transport through intact monoliths of the cementitious backfill material.

  20. Physiologic variability at the verge of systemic inflammation: multi-scale entropy of heart rate variability is affected by very low doses of endotoxin

    PubMed Central

    Herlitz, Georg N.; Sanders, Renee L.; Cheung, Nora H.; Coyle, Susette M.; Griffel, Benjamin; Macor, Marie A.; Lowry, Stephen F.; Calvano, Steve E.; Gale, Stephen C.

    2014-01-01

    Introduction Human injury or infection induces systemic inflammation with characteristic neuro-endocrine responses. Fluctuations in autonomic function during inflammation are reflected by beat-to-beat variation in heart rate, termed heart rate variability (HRV). In the present study, we determine threshold doses of endotoxin needed to induce observable changes in markers of systemic inflammation, we investigate whether metrics of HRV exhibit a differing threshold dose from other inflammatory markers, and we investigate the size of data sets required for meaningful use of multi-scale entropy (MSE) analysis of HRV. Methods Healthy human volunteers (n=25) were randomized to receive placebo (normal saline) or endotoxin/lipopolysaccharide (LPS): 0.1, 0.25, 0.5, 1.0, or 2.0 ng/kg administered intravenously. Vital signs were recorded every 30 minutes for 6 hours and then at 9, 12, and 24 hours after LPS. Blood samples were drawn at specific time points for cytokine measurements. HRV analysis was performed using EKG epochs of 5 minutes. MSE for HRV was calculated for all dose groups to scale factor 40. Results The lowest significant threshold dose was noted in core temperature at 0.25ng/kg. Endogenous TNF-α and IL-6 were significantly responsive at the next dosage level (0.5ng/kg) along with elevations in circulating leukocytes and heart rate. Responses were exaggerated at higher doses (1 and 2 ng/kg). Time domain and frequency domain HRV metrics similarly suggested a threshold dose, differing from placebo at 1.0 and 2.0 ng/kg, below which no clear pattern in response was evident. By applying repeated-measures ANOVA across scale factors, a significant decrease in MSE was seen at 1.0 and 2.0 ng/kg by 2 hours post exposure to LPS. While not statistically significant below 1.0 ng/kg, MSE unexpectedly decreased across all groups in an orderly dose-response pattern not seen in the other outcomes. Conclusions By usingrANOVA across scale factors, MSE can detect autonomic change

  1. Multiscale Physical and Biological Dynamics in the Philippines Archipelago: Predictions and Processes

    DTIC Science & Technology

    2011-01-01

    modeling  system  to  predict  and  study  multiscale   dynamics  in  the   region,  without  the  use  of  any...steep shelfbreaks. We utilize our multi-?‐resolution modeling system to predict and study multiscale dynamics in the region without the use of any...a  free  surface  hydrostatic  primitive-­‐ equation  physical  ocean   model  developed  for  multiscale  

  2. A multiscale discontinuous Galerkin method.

    SciTech Connect

    Bochev, Pavel Blagoveston; Scovazzi, Guglielmo; Hughes, Thomas J. R.

    2005-04-01

    We propose a new class of Discontinuous Galerkin (DG) methods based on variational multiscale ideas. Our approach begins with an additive decomposition of the discontinuous finite element space into continuous (coarse) and discontinuous (fine) components. Variational multiscale analysis is used to define an interscale transfer operator that associates coarse and fine scale functions. Composition of this operator with a donor DG method yields a new formulation that combines the advantages of DG methods with the attractive and more efficient computational structure of a continuous Galerkin method. The new class of DG methods is illustrated for a scalar advection-diffusion problem.

  3. Adapative non-hydrostatic dynamics for exploring multiscale climate interactions

    NASA Astrophysics Data System (ADS)

    Collins, William; Johansen, Hans; Benedict, Jim; Rosa, Daniele; O'Brien, Travis; Johnson, Jeff; Goodfriend, Elijah; Keen, Noel

    2015-04-01

    Many of the atmospheric phenomena with the greatest potential impact in future warmer climates are inherently multiscale. Such meteorological systems include hurricanes and tropical cyclones, atmospheric rivers, and other types of hydrometeorological extremes. These phenomena are challenging to simulate in conventional climate models due to the relatively coarse uniform model resolutions relative to the native nonhydrostatic scales of the phenomenological dynamics. To enable studies of these systems with sufficient local resolution for the multiscale dynamics yet with sufficient speed for climate-change studies, we have built a new type of atmospheric model by combining adaptive mesh dynamics with the cloud-resolving physics from the Multiscale Modeling Framework (MMF). The model features adaptive mesh refinement in both space and time, nonhydrostatic dynamics, and high-order numerical accuracy. By using both space-and time-adaptive mesh refinement, the solver allocates computational effort only where greater accuracy is needed, in particular to resolve emergent multiscale phenomena such as synoptic storm systems. We show initial simulations of tropical cyclones using this new model that can be refined over several orders of magnitude without loss of accuracy to study the evolution of these cyclones at ultra-high resolution while simultaneously retaining the two-way interactions between the cyclones and the rest of the climate system.

  4. Effect of Different Cooling Regimes on the Mechanical Properties of Cementitious Composites Subjected to High Temperatures

    PubMed Central

    Yu, Jiangtao; Weng, Wenfang; Yu, Kequan

    2014-01-01

    The influence of different cooling regimes (quenching in water and cooling in air) on the residual mechanical properties of engineered cementitious composite (ECC) subjected to high temperature up to 800°C was discussed in this paper. The ECC specimens are exposed to 100, 200, 400, 600, and 800°C with the unheated specimens for reference. Different cooling regimens had a significant influence on the mechanical properties of postfire ECC specimens. The microstructural characterization was examined before and after exposure to fire deterioration by using scanning electron microscopy (SEM). Results from the microtest well explained the mechanical properties variation of postfire specimens. PMID:25161392

  5. Solution of the nonlinear Poisson-Boltzmann equation: Application to ionic diffusion in cementitious materials

    SciTech Connect

    Arnold, J.; Kosson, D.S.; Garrabrants, A.; Meeussen, J.C.L.; Sloot, H.A. van der

    2013-02-15

    A robust numerical solution of the nonlinear Poisson-Boltzmann equation for asymmetric polyelectrolyte solutions in discrete pore geometries is presented. Comparisons to the linearized approximation of the Poisson-Boltzmann equation reveal that the assumptions leading to linearization may not be appropriate for the electrochemical regime in many cementitious materials. Implications of the electric double layer on both partitioning of species and on diffusive release are discussed. The influence of the electric double layer on anion diffusion relative to cation diffusion is examined.

  6. Cost-Effective Cementitious Material Compatible with Yucca Mountain Repository Geochemistry

    SciTech Connect

    Dole, LR

    2004-12-17

    The current plans for the Yucca Mountain (YM) repository project (YMP) use steel structures to stabilize the disposal drifts and connecting tunnels that are collectively over 100 kilometers in length. The potential exist to reduce the underground construction cost by 100s of millions of dollars and improve the repository's performance. These economic and engineering goals can be achieved by using the appropriate cementitious materials to build out these tunnels. This report describes the required properties of YM compatible cements and reviews the literature that proves the efficacy of this approach. This report also describes a comprehensive program to develop and test materials for a suite of underground construction technologies.

  7. Multiscale equation-free algorithms for molecular dynamics

    NASA Astrophysics Data System (ADS)

    Abi Mansour, Andrew

    Molecular dynamics is a physics-based computational tool that has been widely employed to study the dynamics and structure of macromolecules and their assemblies at the atomic scale. However, the efficiency of molecular dynamics simulation is limited because of the broad spectrum of timescales involved. To overcome this limitation, an equation-free algorithm is presented for simulating these systems using a multiscale model cast in terms of atomistic and coarse-grained variables. Both variables are evolved in time in such a way that the cross-talk between short and long scales is preserved. In this way, the coarse-grained variables guide the evolution of the atom-resolved states, while the latter provide the Newtonian physics for the former. While the atomistic variables are evolved using short molecular dynamics runs, time advancement at the coarse-grained level is achieved with a scheme that uses information from past and future states of the system while accounting for both the stochastic and deterministic features of the coarse-grained dynamics. To complete the multiscale cycle, an atom-resolved state consistent with the updated coarse-grained variables is recovered using algorithms from mathematical optimization. This multiscale paradigm is extended to nanofluidics using concepts from hydrodynamics, and it is demonstrated for macromolecular and nanofluidic systems. A toolkit is developed for prototyping these algorithms, which are then implemented within the GROMACS simulation package and released as an open source multiscale simulator.

  8. Multi-Scale Infrastructure Assessment

    EPA Science Inventory

    The U.S. Environmental Protection Agency’s (EPA) multi-scale infrastructure assessment project supports both water resource adaptation to climate change and the rehabilitation of the nation’s aging water infrastructure by providing tools, scientific data and information to progra...

  9. Structural Technology Evaluation and Analysis Program (STEAP). Delivery Order 0046: Multiscale Modeling of Composite Structures Subjected to Cyclic Loading

    DTIC Science & Technology

    2012-09-01

    W ., and Fish, J., “A Multiscale Design System for Fatigue Life Prediction,” Int. J. Multiscale Com., 5:435–446, 2007. Approved for public release...1990. [33] Hellier, C.J., “Handbook of Nondestructive Evaluation,” McGraw-Hill, 2001. [34] Hochhalter, J.D., Littlewood , D.J., Christ, Jr., R.J

  10. Studies of ancient concrete as analogs of cementitious sealing materials for a repository in tuff

    SciTech Connect

    Roy, D.M.; Langton, C.A.

    1989-03-01

    The durability of ancient cementitious materials has been investigated to provide data applicable to determining the resistance to weathering of concrete materials for sealing a repository for storage of high-level radioactive waste. Because tuff and volcanic ash are used in the concretes in the vicinity of Rome, the results are especially applicable to a waste repository in tuff. Ancient mortars, plasters, and concretes collected from Rome, Ostia, and Cosa dating to the third century BC show remarkable durability. The aggregates used in the mortars, plasters, and concretes included basic volcanic and pyroclastic rocks (including tuff), terra-cotta, carbonates, sands, and volcanic ash. The matrices of ancient cementitious materials have been characterized and classified into four categories: (1) hydraulic hydrated lime and hydrated lime cements, (2) hydraulic aluminous and ferruginous hydrated lime cements ({plus_minus} siliceous components), (3) pozzolana/hydrated lime cements, and (4) gypsum cements. Most of the materials investigated are in category (3). The materials were characterized to elucidate aspects of the technology that produced them and their response to the environmental exposure throughout their centuries of existence. Their remarkable properties are the result of a combination of chemical, mineralogical, and microstructural factors. Their durability was found to be affected by the matrix mineralogy, particle size, and porosity; aggregate type, grading and proportioning; and the methodology of placement. 30 refs.

  11. Reactive transport modelling of the interaction of fission product ground contamination with alkaline and cementitious leachates

    SciTech Connect

    Kwong, S.; Small, J.

    2007-07-01

    The fission products Cs-137 and Sr-90 are amongst the most common radionuclides occurring in ground contamination at the UK civil nuclear sites. Such contamination is often associated with alkaline liquids and the mobility of these fission products may be affected by these chemical conditions. Similar geochemical effects may also result from cementitious leachate associated with building foundations and the use of grouts to remediate ground contamination. The behaviour of fission products in these scenarios is a complex interaction of hydrogeological and geochemical processes. A suite of modelling tools have been developed to investigate the behaviour of a radioactive plume containing Cs and Sr. Firstly the effects of sorption due to cementitious groundwater is modelled using PHREEQC. This chemical model is then incorporated into PHAST for the 3-D reactive solute transport modeling. Results are presented for a generic scenario including features and processes that are likely to be relevant to a number of civil UK nuclear sites. Initial results show that modelling can be a very cost-effective means to study the complex hydrogeological and geochemical processes involved. Modelling can help predict the mobility of contaminants in a range of site end point scenarios, and in assessing the consequences of decommissioning activities. (authors)

  12. Sequestration of phosphorus from wastewater by cement-based or alternative cementitious materials.

    PubMed

    Wang, Xinjun; Chen, Jiding; Kong, Yaping; Shi, Xianming

    2014-10-01

    Cement-based and alternative cementitious materials were tested in the laboratory for their capability of removing phosphate from wastewater. The results demonstrated that both Langmuir and Freundlich adsorption isotherms were suitable for describing the adsorption characteristics of these materials. Among the four types of filter media tested, the cement-based mortar A has the highest value of maximum adsorption (30.96 mg g(-1)). The P-bonding energy (KL) and adsorption capacity (K) exhibited a positive correlation with the total content of Al2O3 and Fe2O3 in each mortar. The maximum amount of P adsorbed (Qm) and adsorption intensity (1/n) exhibited a positive correlation with the CaO content in each mortar. For three of them, the P-removal rates were in excess of 94 percent for phosphorus concentrations ranging from 20 to 1000 mg L(-1). The underlying mechanisms were examined using field emission scanning microscopy (FESEM), coupled with energy-dispersive X-ray spectroscopy (EDX) and X-ray powder diffraction (XRD). The results reveal that the removal of phosphate predominantly followed a precipitation mechanism in addition to weak physical interactions between the surface of adsorbent filter media and the metallic salts of phosphate. The use of cement-based or alternative cementitious materials in the form of ground powder shows great promise for developing a cost-effective and environmentally sustainable technology for P-sequestration and for wastewater treatment.

  13. Reactive transport simulations of the evolution of a cementitious repository in clay-rich host rocks

    NASA Astrophysics Data System (ADS)

    Kosakowski, Georg; Berner, Urs; Kulik, Dmitrii A.

    2010-05-01

    In Switzerland, the deep geological disposal in clay-rich rocks is foreseen not only for high-level radioactive waste, but also for intermediate-level (ILW) and low-level (LLW) radioactive waste. Typically, ILW and LLW repositories contain huge amounts of cementitious materials used for waste conditioning, confinement, and as backfill for the emplacement caverns. We are investigating the interactions of such a repository with the surrounding clay rocks and with other clay-rich materials such as sand/bentonite mixtures that are foreseen for backfilling the access tunnels. With the help of a numerical reactive transport model, we are comparing the evolution of cement/clay interfaces for different geochemical and transport conditions. In this work, the reactive transport of chemical components is simulated with the multi-component reactive transport code OpenGeoSys-GEM. It employs the sequential non-iterative approach to couple the mass transport code OpenGeoSys (http://www.ufz.de/index.php?en=18345) with the GEMIPM2K (http://gems.web.psi.ch/) code for thermodynamic modeling of aquatic geochemical systems which is using the Gibbs Energy Minimization (GEM) method. Details regarding code development and verification can be found in Shao et al. (2009). The mineral composition and the pore solution of a CEM I 52.5 N HTS hydrated cement as described by Lothenbach & Wieland (2006) are used as an initial state of the cement compartment. The setup is based on the most recent CEMDATA07 thermodynamic database which includes several ideal solid solutions for hydrated cement minerals and is consistent with the Nagra/PSI thermodynamic database 01/01. The smectite/montmorillonite model includes cation exchange processes and amphotheric≡SOH sites and was calibrated on the basis of data by Bradbury & Baeyens (2002). In other reactive transport codes based on the Law of Mass Action (LMA) for solving geochemical equilibria, cation exchange processes are usually calculated assuming

  14. Multiscale Mathematical Modeling in Dental Tissue Engineering: Toward Computer-Aided Design of a Regenerative System Based on Hydroxyapatite Granules, Focussing on Early and Mid-Term Stiffness Recovery

    PubMed Central

    Scheiner, Stefan; Komlev, Vladimir S.; Gurin, Alexey N.; Hellmich, Christian

    2016-01-01

    We here explore for the very first time how an advanced multiscale mathematical modeling approach may support the design of a provenly successful tissue engineering concept for mandibular bone. The latter employs double-porous, potentially cracked, single millimeter-sized granules packed into an overall conglomerate-type scaffold material, which is then gradually penetrated and partially replaced by newly grown bone tissue. During this process, the newly developing scaffold-bone compound needs to attain the stiffness of mandibular bone under normal physiological conditions. In this context, the question arises how the compound stiffness is driven by the key design parameters of the tissue engineering system: macroporosity, crack density, as well as scaffold resorption/bone formation rates. We here tackle this question by combining the latest state-of-the-art mathematical modeling techniques in the field of multiscale micromechanics, into an unprecedented suite of highly efficient, semi-analytically defined computation steps resolving several levels of hierarchical organization, from the millimeter- down to the nanometer-scale. This includes several types of homogenization schemes, namely such for porous polycrystals with elongated solid elements, for cracked matrix-inclusion composites, as well as for assemblies of coated spherical compounds. Together with the experimentally known stiffnesses of hydroxyapatite crystals and mandibular bone tissue, the new mathematical model suggests that early stiffness recovery (i.e., within several weeks) requires total avoidance of microcracks in the hydroxyapatite scaffolds, while mid-term stiffness recovery (i.e., within several months) is additionally promoted by provision of small granule sizes, in combination with high bone formation and low scaffold resorption rates. PMID:27708584

  15. Multiscale Fractal Characterization of Hierarchical Heterogeneity in Sandstone Reservoirs

    NASA Astrophysics Data System (ADS)

    Liu, Yanfeng; Liu, Yuetian; Sun, Lu; Liu, Jian

    2016-07-01

    Heterogeneities affecting reservoirs often develop at different scales. Previous studies have described these heterogeneities using different parameters depending on their size, and there is no one comprehensive method of reservoir evaluation that considers every scale. This paper introduces a multiscale fractal approach to quantify consistently the hierarchical heterogeneities of sandstone reservoirs. Materials taken from typical depositional pattern and aerial photography are used to represent three main types of sandstone reservoir: turbidite, braided, and meandering river system. Subsequent multiscale fractal dimension analysis using the Bouligand-Minkowski method characterizes well the hierarchical heterogeneity of the sandstone reservoirs. The multiscale fractal dimension provides a curve function that describes the heterogeneity at different scales. The heterogeneity of a reservoir’s internal structure decreases as the observational scale increases. The shape of a deposit’s facies is vital for quantitative determination of the sedimentation type, and thus enhanced oil recovery. Characterization of hierarchical heterogeneity by multiscale fractal dimension can assist reservoir evaluation, geological modeling, and even the design of well patterns.

  16. X-ray computed microtomography of three-dimensional microcracks and self-healing in engineered cementitious composites

    NASA Astrophysics Data System (ADS)

    Fan, Shuai; Li, Mo

    2015-01-01

    Concrete cracking and deterioration can potentially be addressed by innovative self-healing cementitious materials, which can autogenously regain transport properties and mechanical characteristics after the damage self-healing process. For the development of such materials, it is crucial, but challenging, to precisely characterize the extent and quality of self-healing due to a variety of factors. This study adopted x-ray computed microtomography (μCT) to derive three-dimensional morphological data on microcracks before and after healing in engineered cementitious composite (ECC). Scanning electron microscope and energy dispersive x-ray spectroscopy were also used to morphologically and chemically analyze the healing products. This work showed that the evolution of the microcrack 3D structure due to self-healing in cementitious materials can be directly and quantitatively characterized by μCT. A detailed description of the μCT image analysis method applied to ECC self-healing was presented. The results revealed that the self-healing extent and rate strongly depended on initial surface crack width, with smaller crack width favoring fast and robust self-healing. We also found that the self-healing mechanism in cementitious materials is dependent on crack depth. The region of a crack close to the surface (from 0 to around 50-150 μm below the surface) can be sealed quickly with crystalline precipitates. However, at greater depths the healing process inside the crack takes a significantly longer time to occur, with healing products more likely resulting from continued hydration and pozzolanic reactions. Finally, the μCT method was compared with other self-healing characterization methods, with discussions on its importance in generating new scientific knowledge for the development of robust self-healing cementitious materials.

  17. Variational multiscale models for charge transport

    PubMed Central

    Wei, Guo-Wei; Zheng, Qiong; Chen, Zhan; Xia, Kelin

    2012-01-01

    This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain from the microscopic domain, meanwhile, dynamically couple discrete and continuum descriptions. Our main strategy is to construct the total energy functional of a charge transport system to encompass the polar and nonpolar free energies of solvation, and chemical potential related energy. By using the Euler-Lagrange variation, coupled Laplace-Beltrami and Poisson-Nernst-Planck (LB-PNP) equations are derived. The solution of the LB-PNP equations leads to the minimization of the total free energy, and explicit profiles of electrostatic potential and densities of charge species. To further reduce the computational complexity, the Boltzmann distribution obtained from the Poisson-Boltzmann (PB) equation is utilized to represent the densities of certain charge species so as to avoid the computationally expensive solution of some Nernst-Planck (NP) equations. Consequently, the coupled Laplace-Beltrami and Poisson-Boltzmann-Nernst-Planck (LB-PBNP) equations are proposed for charge transport in heterogeneous systems. A major emphasis of the present formulation is the consistency between equilibrium LB-PB theory and non-equilibrium LB-PNP theory at equilibrium. Another major emphasis is the capability of the reduced LB-PBNP model to fully recover the prediction of the LB-PNP model at non-equilibrium settings. To account for the fluid impact on the charge transport, we derive coupled Laplace-Beltrami, Poisson-Nernst-Planck and Navier-Stokes equations from the variational principle

  18. Multiscale modeling of nerve agent hydrolysis mechanisms: a tale of two Nobel Prizes

    NASA Astrophysics Data System (ADS)

    Field, Martin J.; Wymore, Troy W.

    2014-10-01

    The 2013 Nobel Prize in Chemistry was awarded for the development of multiscale models for complex chemical systems, whereas the 2013 Peace Prize was given to the Organisation for the Prohibition of Chemical Weapons for their efforts to eliminate chemical warfare agents. This review relates the two by introducing the field of multiscale modeling and highlighting its application to the study of the biological mechanisms by which selected chemical weapon agents exert their effects at an atomic level.

  19. Multiscale Representations Phase II

    DTIC Science & Technology

    2004-03-01

    Encyclopedia of Life Support Systems (in press), http://www.necsi.org/Civilization.html 53. Y. Bar-Yam, General Features of Complex Systems, UNESCO... Encyclopedia of Life Support Systems (in press) 54. Y. Bar-Yam, Unifying Principles in Complex Systems, in Converging Technology (NBIC) for Improving Human

  20. Multiscale Modeling and Multifunctional Composites

    DTIC Science & Technology

    2013-07-17

    8) Here, Frs and Drs represent stress and the strain influence functions. The phase transformation fields, ,λ µ , appearing in Eqs...concentration factors Ar , Br , and influence functions Drs , Frs , , 1,=r s Q . Two applications are presented; one is a benchmark, classical...Journal for Multiscale Computational Engineering 8, 69-80. Berger, H., Kari S., Gabbert U., Rodriguez- Ramos , R., Guinovart, R., Otero, J.A., Bravo

  1. Multiscale vulnerability of complex networks.

    PubMed

    Boccaletti, Stefano; Buldú, Javier; Criado, Regino; Flores, Julio; Latora, Vito; Pello, Javier; Romance, Miguel

    2007-12-01

    We present a novel approach to quantify the vulnerability of a complex network, i.e., the capacity of a graph to maintain its functional performance under random damages or malicious attacks. The proposed measure represents a multiscale evaluation of vulnerability, and makes use of combined powers of the links' betweenness. We show that the proposed approach is able to properly describe some cases for which earlier measures of vulnerability fail. The relevant applications of our method for technological network design are outlined.

  2. Production, characterization, and mechanical behavior of cementitious materials incorporating carbon nanofibers

    NASA Astrophysics Data System (ADS)

    Yazdanbakhsh, Ardavan

    Carbon nanotubes (CNTs) and carbon nanofirbers (CNFs) have excellent properties (mechanical, electrical, magnetic, etc.), which can make them effective nanoreinforcements for improving the properties of materials. The incorporation of CNT/Fs in a wide variety of materials has been researched extensively in the past decade. However, the past study on the reinforcement of cementitious materials with these nanofilaments has been limited. The findings from those studies indicate that CNT/Fs did not significantly improve the mechanical properties of cementitious materials. Two major parameters influence the effectiveness of any discrete inclusion in composite material: The dispersion quality of the inclusions and the interfacial bond between the inclusions and matrix. The main focus of this dissertation is on the dispersion factor, and consists of three main tasks: First a novel thermodynamic-based method for dispersion quantification was developed. Second, a new method, incorporating the utilization of silica fume, was devised to improve and stabilize the dispersion of CNFs in cement paste. And third, the dispersion quantification method and mechanical testing were employed to measure, compare, and correlate the dispersion and mechanical properties of CNF-incorporated cement paste produced with the conventional and new methods. Finally, the main benefits, including the increase in strength and resistance to shrinkage cracking, obtained from the utilization of CNFs in cement paste will be presented. The investigations and the corresponding results show that the novel dispersion quantification method can be implemented easily to perform a wide variety of tasks ranging from measuring dispersion of nanofilaments in composites using their optical/SEM micrographs as input, to measuring the effect of cement particle/clump size on the dispersion of nano inclusions in cement paste. It was found that cement particles do not affect the dispersion of nano inclusions in cement

  3. Multiscale Simulation of Blood Flow in Brain Arteries with an Aneurysm

    SciTech Connect

    Leopold Grinberg; Vitali Morozov; Dmitry A. Fedosov; Joseph Insley; Michael Papka; Kalyan Kumaran; George Karniadakis

    2013-04-24

    Multi-scale modeling of arterial blood flow can shed light on the interaction between events happening at micro- and meso-scales (i.e., adhesion of red blood cells to the arterial wall, clot formation) and at macro-scales (i.e., change in flow patterns due to the clot). Coupled numerical simulations of such multi-scale flow require state-of-the-art computers and algorithms, along with techniques for multi-scale visualizations. This animation presents results of studies used in the development of a multi-scale visualization methodology. First we use streamlines to show the path the flow is taking as it moves through the system, including the aneurysm. Next we investigate the process of thrombus (blood clot) formation, which may be responsible for the rupture of aneurysms, by concentrating on the platelet blood cells, observing as they aggregate on the wall of the aneurysm

  4. Effects of Using Silica Fume and Polycarboxylate-Type Superplasticizer on Physical Properties of Cementitious Grout Mixtures for Semiflexible Pavement Surfacing

    PubMed Central

    Karim, Mohamed Rehan; Mahmud, Hilmi; Mashaan, Nuha S.; Katman, Herdayati; Husain, Nadiah Md

    2014-01-01

    Semi-flexible pavement surfacing is a composite pavement that utilizes the porous pavement structure of the flexible bituminous pavement, which is subsequently grouted with appropriate cementitious materials. This study aims to investigate the compressive strength, flexural strength, and workability performance of cementitious grout. The grout mixtures are designed to achieve high strength and maintain flow properties in order to allow the cement slurries to infiltrate easily through unfilled compacted skeletons. A paired-sample t-test was carried out to find out whether water/cement ratio, SP percentages, and use of silica fume influence the cementitious grout performance. The findings showed that the replacement of 5% silica fume with an adequate amount of superplasticizer and water/cement ratio was beneficial in improving the properties of the cementitious grout. PMID:24526911

  5. Multiscale Modeling of Bone

    DTIC Science & Technology

    2014-12-01

    Dimensional Haversian System Structure ............................. 48 2. Layered Composite Model...concentric layers forms an osteon, or Haversian system , and is the representative subunit of cortical bone [5]. They contain a Haversian canal, which...skeletal system , HA serves as the storage site for ions [16]. HA is responsible for 99%, 90%, 90% and 50% of the body’s store of calcium, phosphorus

  6. Development of low-pH cementitious materials for HLRW repositories

    SciTech Connect

    Garcia Calvo, J.L.; Hidalgo, A.; Alonso, C.; Fernandez Luco, L.

    2010-08-15

    One of the most accepted engineering construction concepts of underground repositories for high radioactive waste considers the use of low-pH cementitious materials. This paper deals with the design of those based on Ordinary Portland Cements with high contents of silica fume and/or fly ashes that modify most of the concrete 'standard' properties, the pore fluid composition and the microstructure of the hydrated products. Their resistance to long-term groundwater aggression is also evaluated. The results show that the use of OPC cement binders with high silica content produces low-pH pore waters and the microstructure of these cement pastes is different from the conventional OPC ones, generating C-S-H gels with lower CaO/SiO{sub 2} ratios that possibly bind alkali ions. Leaching tests show a good resistance of low-pH concretes against groundwater aggression although an altered front can be observed.

  7. Time- and space-resolved dynamic studies on ceramic and cementitious materials.

    PubMed

    Barnes, P; Colston, S; Craster, B; Hall, C; Jupe, A; Jacques, S; Cockcroft, J; Morgan, S; Johnson, M; O'Connor, D; Bellotto, M

    2000-05-01

    A review is given of the results and lessons arising from a sustained in situ diffraction study of the structure and performance of functional ceramic/cementitious materials in which synchrotron-based energy-dispersive diffraction has been the central under-pinning technique. Five particular points of discussion emerge: the demands on time resolution; the use of penetrating radiation for the in situ mode; the need for complementary techniques; re-analysing of data; spatially resolved diffraction: a new tomography. These aspects are discussed in turn using illustrative examples taken from the fields of cement hydration, clay intercalation, cation-exchanged zeolites, and particulate/fluid invasion into building and archaeological objects.

  8. Transient Thermal Response of Lightweight Cementitious Composites Made with Polyurethane Foam Waste

    NASA Astrophysics Data System (ADS)

    Kismi, M.; Poullain, P.; Mounanga, P.

    2012-07-01

    The development of low-cost lightweight aggregate (LWA) mortars and concretes presents many advantages, especially in terms of lightness and thermal insulation performances of structures. Low-cost LWA mainly comes from the recovery of vegetal or plastic wastes. This article focuses on the characterization of the thermal conductivity of innovative lightweight cementitious composites made with fine particles of rigid polyurethane (PU) foam waste. Five mortars were prepared with various mass substitution rates of cement with PU-foam particles. Their thermal conductivity was measured with two transient methods: the heating-film method and the hot-disk method. The incorporation of PU-foam particles causes a reduction of up to 18 % of the mortar density, accompanied by a significant improvement of the thermal insulating performance. The effect of segregation on the thermal properties of LWA mortars due to the differences of density among the cementitious matrix, sand, and LWA has also been quantified. The application of the hot-disk method reveals a gradient of thermal conductivity along the thickness of the specimens, which could be explained by a non-uniform repartition of fine PU-foam particles and mineral aggregates within the mortars. The results show a spatial variation of the thermal conductivity of the LWA mortars, ranging from 9 % to 19 %. However, this variation remains close to or even lower than that observed on a normal weight aggregate mortar. Finally, a self-consistent approach is proposed to estimate the thermal conductivity of PU-foam cement-based composites.

  9. Characterization of bond in steel-fiber-reinforced cementitious composites under tensile loads

    SciTech Connect

    Namur, G.G.

    1989-01-01

    Investigated was bonding in steel fiber reinforced cementitious composites, like fiber-reinforced mortar. The study was basically analytical, consisting primarily of two analytical models that predict the bond shear stress distribution at the interface between the fibers and the matrix, as well as the normal tensile distributions in the fibers and the matrix. The two models were, however, based on separate assumptions. While the first model assumed a known bond shear stress versus slip relationship at the interface between the fibers and the surrounding matrix, the second model was based on a mechanism of force transfer between the fibers and the matrix, hence circumventing the rather complex task of determining the relationship between the bond stress and the slip for the given type of fiber and matrix. Some applications to this second model, such as the bond modulus, the debonding stress, the length of the debonded zone were also investigated. A theoretical study of the pull-out process of steel fibers in cementitious matrices is included. The problem consisted of relating an idealized bond shear stress versus slip relationship to a pull-out curve. The derivation as based on the assumption that this relationship is linearly elastic-perfectly frictional, and then extended to the case of a fiction decaying linearly with the slip. The problem was subdivided into two components: a primal problem, whereby the pull-out curve is predicted from an assumed bond shear stress-slip relationship, and the dual problem, in which an experimentally obtained pull-out curve was used to predict the interfacial constitutive model, namely the bond-slip curve. Model application was illustrated by three examples of pull-out tests. The pull-out curves obtained in the laboratory, which featured the pull-out force versus the end slip of the pull-out fiber, were used to predict bond shear stress-slip relationships.

  10. Multi-Scale 7DOF View Adjustment.

    PubMed

    Cho, Isaac; Li, Jialei; Wartell, Zachary

    2017-02-13

    Multi-scale virtual environments contain geometric details ranging over several orders of magnitude and typically employ out-of-core rendering techniques. When displayed in virtual reality systems this entails using a 7 degree-of-freedom (DOF) view model where view scale is a separate 7th DOF in addition to 6DOF view pose. Dynamic adjustment of this and other view parameters become very important to usability. In this paper, we evaluate how two adjustment techniques interact with uni- and bi-manual 7 degree-of-freedom navigation in DesktopVR and a CAVE. The travel task has two stages, an initial targeted zoom and a detailed geometric inspection. The results show benefits of the auto-adjustments on completion time and stereo fusion issues, but only in certain circumstances. Peculiar view configuration examples show the difficulty of creating robust adjustment rules.

  11. Acoustic Target Classification Using Multiscale Methods

    DTIC Science & Technology

    1998-01-01

    other vehicular activities well; because it represents dominant spectral peaks better than a short time Fourier transform. In the wavelet transform based...approach; multiscale features are obtained with a wavelet transform . Multiscale classification methods were applied to acoustic data collected at...This study considers the classification of acoustic signatures using features extracted at multiple scales from hierarchical models and a wavelet

  12. Multiscale modelling of nucleosome core particle aggregation

    NASA Astrophysics Data System (ADS)

    Lyubartsev, Alexander P.; Korolev, Nikolay; Fan, Yanping; Nordenskiöld, Lars

    2015-02-01

    The nucleosome core particle (NCP) is the basic building block of chromatin. Under the influence of multivalent cations, isolated mononucleosomes exhibit a rich phase behaviour forming various columnar phases with characteristic NCP-NCP stacking. NCP stacking is also a regular element of chromatin structure in vivo. Understanding the mechanism of nucleosome stacking and the conditions leading to self-assembly of NCPs is still incomplete. Due to the complexity of the system and the need to describe electrostatics properly by including the explicit mobile ions, novel modelling approaches based on coarse-grained (CG) methods at the multiscale level becomes a necessity. In this work we present a multiscale CG computer simulation approach to modelling interactions and self-assembly of solutions of NCPs induced by the presence of multivalent cations. Starting from continuum simulations including explicit three-valent cobalt(III)hexammine (CoHex3+) counterions and 20 NCPs, based on a previously developed advanced CG NCP model with one bead per amino acid and five beads per two DNA base pair unit (Fan et al 2013 PLoS One 8 e54228), we use the inverse Monte Carlo method to calculate effective interaction potentials for a ‘super-CG’ NCP model consisting of seven beads for each NCP. These interaction potentials are used in large-scale simulations of up to 5000 NCPs, modelling self-assembly induced by CoHex3+. The systems of ‘super-CG’ NCPs form a single large cluster of stacked NCPs without long-range order in agreement with experimental data for NCPs precipitated by the three-valent polyamine, spermidine3+.

  13. Multiscale image enhancement of chromosome banding patterns

    NASA Astrophysics Data System (ADS)

    Wu, Qiang; Castleman, Kenneth R.

    1996-10-01

    Visual examination of chromosome banding patterns is an important means of chromosome analysis. Cytogeneticists compare their patient's chromosome image against the prototype normal/abnormal human chromosome banding patterns. Automated chromosome analysis instruments facilitate this by digitally enhancing the chromosome images. Currently available systems employing traditional highpass/bandpass filtering and/or histogram equalization are approximately equivalent to photomicroscopy in their ability to support the detection of band pattern alterations. Improvements in chromosome image display quality, particularly in the detail of the banding pattern, would significantly increase the cost-effectiveness of these systems. In this paper we present our work on the use of multiscale transform and derivative filtering for image enhancement of chromosome banding patterns. A steerable pyramid representation of the chromosome image is generated by a multiscale transform. The derivative filters are designed to detect the bands of a chromosome, and the steerable pyramid transform is chosen based on its desirable properties of shift and rotation invariance. By processing the transform coefficients that correspond to the bands of the chromosome in the pyramid representation, contrast enhancement of the chromosome bands can be achieved with designed flexibility in scale, orientation and location. Compared with existing chromosome image enhancement techniques, this new approach offers the advantage of selective chromosome banding pattern enhancement that allows designated detail analysis. Experimental results indicate improved enhancement capabilities and promise more effective visual aid to comparison of chromosomes to the prototypes and to each other. This will increase the ability of automated chromosome analysis instruments to assist the evaluation of chromosome abnormalities in clinical samples.

  14. The Adaptive Multi-scale Simulation Infrastructure

    SciTech Connect

    Tobin, William R.

    2015-09-01

    The Adaptive Multi-scale Simulation Infrastructure (AMSI) is a set of libraries and tools developed to support the development, implementation, and execution of general multimodel simulations. Using a minimal set of simulation meta-data AMSI allows for minimally intrusive work to adapt existent single-scale simulations for use in multi-scale simulations. Support for dynamic runtime operations such as single- and multi-scale adaptive properties is a key focus of AMSI. Particular focus has been spent on the development on scale-sensitive load balancing operations to allow single-scale simulations incorporated into a multi-scale simulation using AMSI to use standard load-balancing operations without affecting the integrity of the overall multi-scale simulation.

  15. Cohesive Zone Approach to Multiscale Modeling of Nanotube Reinforced Composites

    DTIC Science & Technology

    2007-11-18

    2007 FINAL Aug 1, 2004 to July 31 , 2005 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Cohesive Zone Approach to Multiscale Modeling of Nanotube Reinforced... 8050 11. SPONSOR/MONITOR’S REPORT ~ NUMBER(S) 12. DISTRIBUTION I AVAILABILITY STATEMENT Unlimited AFRL-SR-AR-TR-07_0 43 6 13. SUPPLEMENTARY NOTES 14...been applied to study CNTs and CNT based composites, which are essentially nanoscale systems. For example, Yakobson [ 5 ] has shown that predictions of

  16. Model development of dust emission and heterogeneous chemistry within the Community Multiscale Air Quality modeling system and its application over East Asia

    NASA Astrophysics Data System (ADS)

    Dong, X.; Fu, J. S.; Huang, K.; Tong, D.

    2015-12-01

    The Community Multiscale Air Quality (CMAQ) model has been further developed in terms of simulating natural wind-blown dust in this study, with a series of modifications aimed at improving the model's capability to predict the emission, transport, and chemical reactions of dust aerosols. The default parameterization of threshold friction velocity constants in the CMAQ are revised to avoid double counting of the impact of soil moisture based on the re-analysis of field experiment data; source-dependent speciation profiles for dust emission are derived based on local measurements for the Gobi and Taklamakan deserts in East Asia; and dust heterogeneous chemistry is implemented to simulate the reactions involving dust aerosol. The improved dust module in the CMAQ was applied over East Asia for March and April from 2006 to 2010. Evaluation against observations has demonstrated that simulation bias of PM10 and aerosol optical depth (AOD) is reduced from -55.42 and -31.97 % in the original CMAQ to -16.05 and -22.1 % in the revised CMAQ, respectively. Comparison with observations at the nearby Gobi stations of Duolun and Yulin indicates that applying a source-dependent profile helps reduce simulation bias for trace metals. Implementing heterogeneous chemistry is also found to result in better agreement with observations for sulfur dioxide (SO2), sulfate (SO42-), nitric acid (HNO3), nitrous oxides (NOx), and nitrate (NO3-). Investigation of a severe dust storm episode from 19 to 21 March 2010 suggests that the revised CMAQ is capable of capturing the spatial distribution and temporal variations of dust aerosols. Model evaluation indicates potential uncertainties within the excessive soil moisture fraction used by meteorological simulation. The mass contribution of fine mode aerosol in dust emission may be underestimated by 50 %. The revised revised CMAQ provides a useful tool for future studies to investigate the emission, transport, and impact of wind-blown dust over East

  17. Model development of dust emission and heterogeneous chemistry within the Community Multiscale Air Quality modeling system and its application over East Asia

    NASA Astrophysics Data System (ADS)

    Dong, Xinyi; Fu, Joshua S.; Huang, Kan; Tong, Daniel; Zhuang, Guoshun

    2016-07-01

    The Community Multiscale Air Quality (CMAQ) model has been further developed in terms of simulating natural wind-blown dust in this study, with a series of modifications aimed at improving the model's capability to predict the emission, transport, and chemical reactions of dust. The default parameterization of initial threshold friction velocity constants are revised to correct the double counting of the impact of soil moisture in CMAQ by the reanalysis of field experiment data; source-dependent speciation profiles for dust emission are derived based on local measurements for the Gobi and Taklamakan deserts in East Asia; and dust heterogeneous chemistry is also implemented. The improved dust module in the CMAQ is applied over East Asia for March and April from 2006 to 2010. The model evaluation result shows that the simulation bias of PM10 and aerosol optical depth (AOD) is reduced, respectively, from -55.42 and -31.97 % by the original CMAQ to -16.05 and -22.1 % by the revised CMAQ. Comparison with observations at the nearby Gobi stations of Duolun and Yulin indicates that applying a source-dependent profile helps reduce simulation bias for trace metals. Implementing heterogeneous chemistry also results in better agreement with observations for sulfur dioxide (SO2), sulfate (SO42-), nitric acid (HNO3), nitrous oxides (NOx), and nitrate (NO3-). The investigation of a severe dust storm episode from 19 to 21 March 2010 suggests that the revised CMAQ is capable of capturing the spatial distribution and temporal variation of dust. The model evaluation also indicates potential uncertainty within the excessive soil moisture used by meteorological simulation. The mass contribution of fine-mode particles in dust emission may be underestimated by 50 %. The revised CMAQ model provides a useful tool for future studies to investigate the emission, transport, and impact of wind-blown dust over East Asia and elsewhere.

  18. Enabling Microscopic Simulators to Perform System Level Tasks: A System-Identification Based, "Closure-on-Demand" Toolkit for Multiscale Simulation Stability/Bifurcation Analysis, Optimization and Control

    DTIC Science & Technology

    2006-10-01

    Koumoutsakos eds., Lecture Notes in Computational Science and Engineering, 39, Springer Verlag, pp.69-80 (2004) 66. Exploration of Coarse Free Energy... Koumoutsakos eds., Lecture Notes in Computational Science and Engineering, 39, Springer Verlag, pp.81-92 (2004) 67. Damping Factors for the gap-tooth scheme, G...Samaey, I. G. Kevrekidis and D. Roose, in Multiscale Modeling and Simulation, S. Attinger and P. Koumoutsakos eds., Lecture Notes in Computational

  19. Peridynamic Multiscale Finite Element Methods

    SciTech Connect

    Costa, Timothy; Bond, Stephen D.; Littlewood, David John; Moore, Stan Gerald

    2015-12-01

    The problem of computing quantum-accurate design-scale solutions to mechanics problems is rich with applications and serves as the background to modern multiscale science research. The prob- lem can be broken into component problems comprised of communicating across adjacent scales, which when strung together create a pipeline for information to travel from quantum scales to design scales. Traditionally, this involves connections between a) quantum electronic structure calculations and molecular dynamics and between b) molecular dynamics and local partial differ- ential equation models at the design scale. The second step, b), is particularly challenging since the appropriate scales of molecular dynamic and local partial differential equation models do not overlap. The peridynamic model for continuum mechanics provides an advantage in this endeavor, as the basic equations of peridynamics are valid at a wide range of scales limiting from the classical partial differential equation models valid at the design scale to the scale of molecular dynamics. In this work we focus on the development of multiscale finite element methods for the peridynamic model, in an effort to create a mathematically consistent channel for microscale information to travel from the upper limits of the molecular dynamics scale to the design scale. In particular, we first develop a Nonlocal Multiscale Finite Element Method which solves the peridynamic model at multiple scales to include microscale information at the coarse-scale. We then consider a method that solves a fine-scale peridynamic model to build element-support basis functions for a coarse- scale local partial differential equation model, called the Mixed Locality Multiscale Finite Element Method. Given decades of research and development into finite element codes for the local partial differential equation models of continuum mechanics there is a strong desire to couple local and nonlocal models to leverage the speed and state of the

  20. Multiscale spectral nanoscopy

    DOEpatents

    Yang, Haw; Welsher, Kevin

    2016-11-15

    A system and method for non-invasively tracking a particle in a sample is disclosed. The system includes a 2-photon or confocal laser scanning microscope (LSM) and a particle-holding device coupled to a stage with X-Y and Z position control. The system also includes a tracking module having a tracking excitation laser, X-Y and Z radiation-gathering components configured to detect deviations of the particle in an X-Y and Z directions. The system also includes a processor coupled to the X-Y and Z radiation gathering components, generate control signals configured to drive the stage X-Y and Z position controls to track the movement of the particle. The system may also include a synchronization module configured to generate LSM pixels stamped with stage position and a processing module configured to generate a 3D image showing the 3D trajectory of a particle using the LSM pixels stamped with stage position.

  1. A test method for determining adhesion forces and Hamaker constants of cementitious materials using atomic force microscopy

    SciTech Connect

    Lomboy, Gilson; Sundararajan, Sriram; Wang Kejin; Subramaniam, Shankar

    2011-11-15

    A method for determining Hamaker constant of cementitious materials is presented. The method involved sample preparation, measurement of adhesion force between the tested material and a silicon nitride probe using atomic force microscopy in dry air and in water, and calculating the Hamaker constant using appropriate contact mechanics models. The work of adhesion and Hamaker constant were computed from the pull-off forces using the Johnson-Kendall-Roberts and Derjagin-Muller-Toropov models. Reference materials with known Hamaker constants (mica, silica, calcite) and commercially available cementitious materials (Portland cement (PC), ground granulated blast furnace slag (GGBFS)) were studied. The Hamaker constants of the reference materials obtained are consistent with those published by previous researchers. The results indicate that PC has a higher Hamaker constant than GGBFS. The Hamaker constant of PC in water is close to the previously predicted value C{sub 3}S, which is attributed to short hydration time ({<=} 45 min) used in this study.

  2. Hybrid stochastic simplifications for multiscale gene networks

    PubMed Central

    Crudu, Alina; Debussche, Arnaud; Radulescu, Ovidiu

    2009-01-01

    Background Stochastic simulation of gene networks by Markov processes has important applications in molecular biology. The complexity of exact simulation algorithms scales with the number of discrete jumps to be performed. Approximate schemes reduce the computational time by reducing the number of simulated discrete events. Also, answering important questions about the relation between network topology and intrinsic noise generation and propagation should be based on general mathematical results. These general results are difficult to obtain for exact models. Results We propose a unified framework for hybrid simplifications of Markov models of multiscale stochastic gene networks dynamics. We discuss several possible hybrid simplifications, and provide algorithms to obtain them from pure jump processes. In hybrid simplifications, some components are discrete and evolve by jumps, while other components are continuous. Hybrid simplifications are obtained by partial Kramers-Moyal expansion [1-3] which is equivalent to the application of the central limit theorem to a sub-model. By averaging and variable aggregation we drastically reduce simulation time and eliminate non-critical reactions. Hybrid and averaged simplifications can be used for more effective simulation algorithms and for obtaining general design principles relating noise to topology and time scales. The simplified models reproduce with good accuracy the stochastic properties of the gene networks, including waiting times in intermittence phenomena, fluctuation amplitudes and stationary distributions. The methods are illustrated on several gene network examples. Conclusion Hybrid simplifications can be used for onion-like (multi-layered) approaches to multi-scale biochemical systems, in which various descriptions are used at various scales. Sets of discrete and continuous variables are treated with different methods and are coupled together in a physically justified approach. PMID:19735554

  3. Implementing Multiscale Fluid Simulations using Multiscale Universal Interface

    NASA Astrophysics Data System (ADS)

    Tang, Yu-Hang; Kudo, Shuhei; Bian, Xin; Li, Zhen; Karniadakis, George; Crunch Team

    2015-11-01

    The power of multiscale fluid simulations lies in its ability to recover a hierarchical levels of details by choreographing multiple solvers, thus extending the length and time scale accessible given a fixed amount of computing power. However, practical difficulties frequently arise when stitching together solvers which were not designed to be coupled, and would often result in tedious and unsustainable coding effort. The Multiscale Universal Interface (MUI) aims to solve this problem by exposing a small set of generalized programming interfaces that can be dropped into existing solvers with minimal intrusion. Three deployment cases will be given for demonstrating real-world applications of MUI. In the first case we used MUI to implement simulations of polymer-grafted surface in flow using Smoothed Particle Hydrodynamics/Dissipative Particle Dynamics (SPH/DPD) and state variable coupling. In the second case we constructed coupled DPD/Finite Element Method (FEM) simulation of conjugate heat transfer in heterogeneous coolant. In the third case we built hybrid DPD/molecular dynamics (MD) simulations by blending the forces on atoms at interface regions. Supported by the DOE Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4) and AFOSR FA9550-12-1-0463. Computer hours at ORNL allocated through INCITE BIP118 and DD102.

  4. Interpretation of leaching data for cementitious waste forms using analytical solutions based on mass transport theory and empiricism

    SciTech Connect

    Spence, R.D.; Godbee, H.W.; Tallent, O.K.; Nestor, C.W. Jr. )

    1989-01-01

    The analysis of leaching data using analytical solutions based on mass transport theory and empiricism is presented. The waste forms leached to generate the data used in this analysis were prepared with a simulated radioactive waste slurry with traces of potassium ion, manganese ions, carbonate ions, phosphate ions, and sulfate ions solidified with several blends of cementitious materials. Diffusion coefficients were estimated from the results of ANS - 16.1 tests. Data of fraction leached versus time is presented and discussed.

  5. Multiscale models for vertebrate limb development.

    PubMed

    Newman, Stuart A; Christley, Scott; Glimm, Tilmann; Hentschel, H G E; Kazmierczak, Bogdan; Zhang, Yong-Tao; Zhu, Jianfeng; Alber, Mark

    2008-01-01

    Dynamical systems in which geometrically extended model cells produce and interact with diffusible (morphogen) and nondiffusible (extracellular matrix) chemical fields have proved very useful as models for developmental processes. The embryonic vertebrate limb is an apt system for such mathematical and computational modeling since it has been the subject of hundreds of experimental studies, and its normal and variant morphologies and spatiotemporal organization of expressed genes are well known. Because of its stereotypical proximodistally generated increase in the number of parallel skeletal elements, the limb lends itself to being modeled by Turing-type systems which are capable of producing periodic, or quasiperiodic, arrangements of spot- and stripe-like elements. This chapter describes several such models, including, (i) a system of partial differential equations in which changing cell density enters into the dynamics explicitly, (ii) a model for morphogen dynamics alone, derived from the latter system in the "morphostatic limit" where cell movement relaxes on a much slower time-scale than cell differentiation, (iii) a discrete stochastic model for the simplified pattern formation that occurs when limb cells are placed in planar culture, and (iv) several hybrid models in which continuum morphogen systems interact with cells represented as energy-minimizing mesoscopic entities. Progress in devising computational methods for handling 3D, multiscale, multimodel simulations of organogenesis is discussed, as well as for simulating reaction-diffusion dynamics in domains of irregular shape.

  6. Multiscale Models for Reactive Transport in Porous Media

    NASA Astrophysics Data System (ADS)

    Tartakovsky, A. M.

    2012-12-01

    Under certain conditions, Darcy-scale reactive transport equations cannot provide sufficiently accurate predictions of multiphase flow and reactive transport. Pore-scale models are based on fundamental conservation laws and, in general, are more accurate than the Darcy-scale models. But, for domains of practical importance, number of unknowns in the pore-sale models may be on the order of billions or trillions and a direct solution of the pore-scale equations is often unfeasible even on modern super-computes. Several novel multiscale methods including a Langevin approach and a dimension reduction method based on a computational closure will be presented. The purpose of these methods is to provide an accurate description of the system averages while retaining critical pore-scale information. The advantages, range of applicability and limitations of the mentioned above multiscale methods will be discussed.

  7. Fractal analysis of multiscale spatial autocorrelation among point data

    USGS Publications Warehouse

    De Cola, L.

    1991-01-01

    The analysis of spatial autocorrelation among point-data quadrats is a well-developed technique that has made limited but intriguing use of the multiscale aspects of pattern. In this paper are presented theoretical and algorithmic approaches to the analysis of aggregations of quadrats at or above a given density, in which these sets are treated as multifractal regions whose fractal dimension, D, may vary with phenomenon intensity, scale, and location. The technique is illustrated with Matui's quadrat house-count data, which yield measurements consistent with a nonautocorrelated simulated Poisson process but not with an orthogonal unit-step random walk. The paper concludes with a discussion of the implications of such analysis for multiscale geographic analysis systems. -Author

  8. The Influence of Nano-Fe3O4 on the Microstructure and Mechanical Properties of Cementitious Composites

    NASA Astrophysics Data System (ADS)

    Sikora, Pawel; Horszczaruk, Elzbieta; Cendrowski, Krzysztof; Mijowska, Ewa

    2016-04-01

    In the last decade, nanotechnology has been gathering a spectacular amount of attention in the field of building materials. The incorporation of nanosized particles in a small amount to the building materials can influence their properties significantly. And it can contribute to the creation of novel and sustainable structures. In this work, the effect of nano-Fe3O4 as an admixture (from 1 to 5 wt.% in mass of the cement) on the mechanical and microstructural properties of cementitious composites has been characterised. The study showed that Fe3O4 nanoparticles acted as a filler which improved the microstructure of a cementitious composite and reduced its total porosity, thus increasing the density of the composite. The presence of nanomagnetite did not affect the main hydration products and the rate of cement hydration. In addition, the samples containing nanomagnetite exhibited compressive strength improvement (up to 20 %). The study showed that 3 wt.% of nano-Fe3O4 in the cementitious composite was the optimal amount to improve both its mechanical and microstructural properties.

  9. Electrical percolation threshold of cementitious composites possessing self-sensing functionality incorporating different carbon-based materials

    NASA Astrophysics Data System (ADS)

    Al-Dahawi, Ali; Haroon Sarwary, Mohammad; Öztürk, Oğuzhan; Yıldırım, Gürkan; Akın, Arife; Şahmaran, Mustafa; Lachemi, Mohamed

    2016-10-01

    An experimental study was carried out to understand the electrical percolation thresholds of different carbon-based nano- and micro-scale materials in cementitious composites. Multi-walled carbon nanotubes (CNTs), graphene nanoplatelets (GNPs) and carbon black (CB) were selected as the nano-scale materials, while 6 and 12 mm long carbon fibers (CF6 and CF12) were used as the micro-scale carbon-based materials. After determining the percolation thresholds of different electrical conductive materials, mechanical properties and piezoresistive properties of specimens produced with the abovementioned conductive materials at percolation threshold were investigated under uniaxial compressive loading. Results demonstrate that regardless of initial curing age, the percolation thresholds of CNT, GNP, CB and CFs in ECC mortar specimens were around 0.55%, 2.00%, 2.00% and 1.00%, respectively. Including different carbon-based conductive materials did not harm compressive strength results; on the contrary, it improved overall values. All cementitious composites produced with carbon-based materials, with the exception of the control mixtures, exhibited piezoresistive behavior under compression, which is crucial for sensing capability. It is believed that incorporating the sensing attribute into cementitious composites will enhance benefits for sustainable civil infrastructures.

  10. A multiscale hybrid algorithm for fluctuating hydrodynamics

    NASA Astrophysics Data System (ADS)

    Williams, Sarah Anne

    We develop an algorithmic hybrid for simulating multiscale fluid flow with microscopic fluctuations. Random fluctuations occur in fluids at microscopic scales, and these microscopic fluctuations can lead to macroscopic system effects. For example, in the Rayleigh-Taylor problem, where a relatively heavy gas sits on top of a relatively light gas, spontaneous microscopic fluctuation at the interface of the gases leads to turbulent mixing. Given near-term computational power, the physical and temporal domain on which these systems can be studied using traditional particle simulations is extremely limited. Therefore, we seek algorithmic solutions to increase the effective computing power available to study such problems. We develop an explicit numerical solver for the Landau-Lifshitz Navier-Stokes (LLNS) equations, which incorporate thermal fluctuations into macroscopic hydrodynamics via stochastic; fluxes. A major goal is to correctly preserve the influence of the microscopic fluctuations on the behavior of the system. We show that several classical approaches fail to accurately reproduce fluctuations in energy or density, and we introduce a customized conservative centered scheme with a third-order Runge-Kutta temporal integrator that is specficially designed to produce correct fluctuations in all conserved quantities. We then use the adaptive mesh and algorithm refinement (AMAR) paradigm to create a multiscale hybrid method by coupling our LLNS solver with the direct simulation Monte Carlo (DSMC) particle method. We present numerical tests of systems in and out of equilibrium, including time-dependent systems, and demonstrate dynamic adaptive refinement. Mean system behavior and second moment statistics of our simulations match theoretical values and benchmarks well. We find that particular attention should be paid to the spectrum of the flux at the interface between the particle and continuum methods, specifically at non-hydrodynamic time scales. As an extension of

  11. Extending the Applicability of the Community Multiscale Air Quality Model to Hemispheric Scales: Motivation, Challenges, and Progress

    EPA Science Inventory

    The adaptation of the Community Multiscale Air Quality (CMAQ) modeling system to simulate O3, particulate matter, and related precursor distributions over the northern hemisphere is presented. Hemispheric simulations with CMAQ and the Weather Research and Forecasting (...

  12. Multiscale analysis of neural spike trains.

    PubMed

    Ramezan, Reza; Marriott, Paul; Chenouri, Shojaeddin

    2014-01-30

    This paper studies the multiscale analysis of neural spike trains, through both graphical and Poisson process approaches. We introduce the interspike interval plot, which simultaneously visualizes characteristics of neural spiking activity at different time scales. Using an inhomogeneous Poisson process framework, we discuss multiscale estimates of the intensity functions of spike trains. We also introduce the windowing effect for two multiscale methods. Using quasi-likelihood, we develop bootstrap confidence intervals for the multiscale intensity function. We provide a cross-validation scheme, to choose the tuning parameters, and study its unbiasedness. Studying the relationship between the spike rate and the stimulus signal, we observe that adjusting for the first spike latency is important in cross-validation. We show, through examples, that the correlation between spike trains and spike count variability can be multiscale phenomena. Furthermore, we address the modeling of the periodicity of the spike trains caused by a stimulus signal or by brain rhythms. Within the multiscale framework, we introduce intensity functions for spike trains with multiplicative and additive periodic components. Analyzing a dataset from the retinogeniculate synapse, we compare the fit of these models with the Bayesian adaptive regression splines method and discuss the limitations of the methodology. Computational efficiency, which is usually a challenge in the analysis of spike trains, is one of the highlights of these new models. In an example, we show that the reconstruction quality of a complex intensity function demonstrates the ability of the multiscale methodology to crack the neural code.

  13. Multiscale Modeling of Particles Embedded in High Speed Flows

    NASA Astrophysics Data System (ADS)

    Davis, Sean; Sen, Oishik; Jacobs, Gustaaf; Udaykumar, H. S.

    2015-06-01

    Problems involving propagation of shock waves through a cloud of particles are inherently multiscale. The system scale is governed by macro-scale conservation equations, which average over solid and fluid phases. The averaging process results in source terms that represent the unresolved momentum exchange between the solid phase and the fluid phase. Typically, such source terms are modeled using empirical correlations derived from physical experiments conducted in a limited parameter space. The focus of the current research is to advance the multiscale modeling of shocked particle-laden gas flows; particle- (i.e. meso-)scale computations are performed to resolve the dynamics of ensembles of particles and closure laws are obtained from the meso-scale for use in the macro-scale equations. Closure models are constructed from meso-scale simulations using the Dynamic Kriging method. The presentation will demonstrate the multiscale approach by connecting meso-scale simulations to an Eulerian-Lagrangian macro-scale model of particle laden flows. The technique is applied to study shock interactions with particle curtains in shock tubes and the results are compared with experimental data in such systems. We gratefully acknowledge the financial support by the Air Force Office of Scientific Research under Grant Number FA9550-12-1-0115 and the National Science Foundation under grant number DMS-115631.

  14. A multi-scale Monte Carlo method for electrolytes

    NASA Astrophysics Data System (ADS)

    Liang, Yihao; Xu, Zhenli; Xing, Xiangjun

    2015-08-01

    Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBCs). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of which are unphysical from the view point of real systems. To cure these problems, we introduce a multi-scale Monte Carlo (MC) method, where ions inside a spherical cavity are simulated explicitly, while ions outside are treated implicitly using a continuum theory. Using the method of Debye charging, we explicitly derive the effective interactions between ions inside the cavity, arising due to the fluctuations of ions outside. We find that these effective interactions consist of two types: (1) a constant cavity potential due to the asymmetry of the electrolyte, and (2) a reaction potential that depends on the positions of all ions inside. Combining the grand canonical Monte Carlo (GCMC) with a recently developed fast algorithm based on image charge method, we perform a multi-scale MC simulation of symmetric electrolytes, and compare it with other simulation methods, including PBC + GCMC method, as well as large scale MC simulation. We demonstrate that our multi-scale MC method is capable of capturing the correct physics of a large system using a small scale simulation.

  15. Multiscale geometric modeling of macromolecules II: Lagrangian representation

    PubMed Central

    Feng, Xin; Xia, Kelin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

    2013-01-01

    Geometric modeling of biomolecules plays an essential role in the conceptualization of biolmolecular structure, function, dynamics and transport. Qualitatively, geometric modeling offers a basis for molecular visualization, which is crucial for the understanding of molecular structure and interactions. Quantitatively, geometric modeling bridges the gap between molecular information, such as that from X-ray, NMR and cryo-EM, and theoretical/mathematical models, such as molecular dynamics, the Poisson-Boltzmann equation and the Nernst-Planck equation. In this work, we present a family of variational multiscale geometric models for macromolecular systems. Our models are able to combine multiresolution geometric modeling with multiscale electrostatic modeling in a unified variational framework. We discuss a suite of techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger’s functionals. Emphasis is given to the multiresolution representations of biomolecules and the associated multiscale electrostatic analyses as well as multiresolution curvature characterizations. The resulting fine resolution representations of a biomolecular system enable the detailed analysis of solvent-solute interaction, and ion channel dynamics, while our coarse resolution representations highlight the compatibility of protein-ligand bindings and possibility of protein-protein interactions. PMID:23813599

  16. Multiscale modeling of polymer nanocomposites

    NASA Astrophysics Data System (ADS)

    Sheidaei, Azadeh

    In recent years, polymer nano-composites (PNCs) have increasingly gained more attention due to their improved mechanical, barrier, thermal, optical, electrical and biodegradable properties in comparison with the conventional micro-composites or pristine polymer. With a modest addition of nanoparticles (usually less than 5wt. %), PNCs offer a wide range of improvements in moduli, strength, heat resistance, biodegradability, as well as decrease in gas permeability and flammability. Although PNCs offer enormous opportunities to design novel material systems, development of an effective numerical modeling approach to predict their properties based on their complex multi-phase and multiscale structure is still at an early stage. Developing a computational framework to predict the mechanical properties of PNC is the focus of this dissertation. A computational framework has been developed to predict mechanical properties of polymer nano-composites. In chapter 1, a microstructure inspired material model has been developed based on statistical technique and this technique has been used to reconstruct the microstructure of Halloysite nanotube (HNT) polypropylene composite. This technique also has been used to reconstruct exfoliated Graphene nanoplatelet (xGnP) polymer composite. The model was able to successfully predict the material behavior obtained from experiment. Chapter 2 is the summary of the experimental work to support the numerical work. First, different processing techniques to make the polymer nanocomposites have been reviewed. Among them, melt extrusion followed by injection molding was used to manufacture high density polyethylene (HDPE)---xGnP nanocomposties. Scanning electron microscopy (SEM) also was performed to determine particle size and distribution and to examine fracture surfaces. Particle size was measured from these images and has been used for calculating the probability density function for GNPs in chapter 1. A series of nanoindentation tests have

  17. Multiscale Reactive Molecular Dynamics

    DTIC Science & Technology

    2012-08-15

    system can thus be mapped to a reduced representation containing only nuclei.21 With the electronic degrees of freedom integrated away, a set of...Siepmann, J. Hutter, and C. J. Mundy , J. Phys. Chem. B 113, 11959 (2009). 36I.-C. Lin, A. P. Seitsonen, M. D. Coutinho-Neto, I. Tavernelli, and U. Roth...024516 (2011). 38S. Yoo and S. S. Xantheas, J. Chem. Phys. 132, 121105 (2011). 39M. D. Baer, C. J. Mundy , M. J. McGrath, I.-F. W. Kuo, J. I. Siepmann, and

  18. The Parameterization of Top-Hat Particle Sensors with Microchannel-Plate-Based Detection Systems and its Application to the Fast Plasma Investigation on NASA's Magnetospheric MultiScale Mission

    NASA Technical Reports Server (NTRS)

    Gershman, Daniel J.; Gliese, Ulrik; Dorelli, John C.; Avanov, Levon A.; Barrie, Alexander C.; Chornay, Dennis J.; MacDonald, Elizabeth A.; Holland, Matthew P.; Pollock, Craig J.

    2015-01-01

    The most common instrument for low energy plasmas consists of a top-hat electrostatic analyzer geometry coupled with a microchannel-plate (MCP)-based detection system. While the electrostatic optics for such sensors are readily simulated and parameterized during the laboratory calibration process, the detection system is often less well characterized. Furthermore, due to finite resources, for large sensor suites such as the Fast Plasma Investigation (FPI) on NASA's Magnetospheric Multiscale (MMS) mission, calibration data are increasingly sparse. Measurements must be interpolated and extrapolated to understand instrument behavior for untestable operating modes and yet sensor inter-calibration is critical to mission success. To characterize instruments from a minimal set of parameters we have developed the first comprehensive mathematical description of both sensor electrostatic optics and particle detection systems. We include effects of MCP efficiency, gain, scattering, capacitive crosstalk, and charge cloud spreading at the detector output. Our parameterization enables the interpolation and extrapolation of instrument response to all relevant particle energies, detector high voltage settings, and polar angles from a small set of calibration data. We apply this model to the 32 sensor heads in the Dual Electron Sensor (DES) and 32 sensor heads in the Dual Ion Sensor (DIS) instruments on the 4 MMS observatories and use least squares fitting of calibration data to extract all key instrument parameters. Parameters that will evolve in flight, namely MCP gain, will be determined daily through application of this model to specifically tailored in-flight calibration activities, providing a robust characterization of sensor suite performance throughout mission lifetime. Beyond FPI, our model provides a valuable framework for the simulation and evaluation of future detection system designs and can be used to maximize instrument understanding with minimal calibration

  19. Cementitious Barriers Partnership (CBP): Using the CBP Software Toolbox to Simulate Sulfate Attack and Carbonation of Concrete Structures - 13481

    SciTech Connect

    Brown, K.G.; Kosson, D.S.; Garrabrants, A.C.; Sarkar, S.; Flach, G.; Langton, C.; Smith, F.G.III; Burns, H.; Van der Sloot, H.; Meeussen, J.C.L.; Seignette, P.F.A.B.; Samson, E.; Mallick, P.; Suttora, L.; Esh, D.; Fuhrmann, M.; Philip, J.

    2013-07-01

    The Cementitious Barriers Partnership (CBP) Project is a multi-disciplinary, multi-institutional collaboration supported by the U.S. Department of Energy Office of Tank Waste Management. The CBP project has developed a set of integrated modeling tools and leaching test methods to help improve understanding and prediction of the long-term hydraulic and chemical performance of cementitious materials used in nuclear applications. State-of-the-art modeling tools, including LeachXS{sup TM}/ORCHESTRA and STADIUM{sup R}, were selected for their demonstrated abilities to simulate reactive transport and degradation in cementitious materials. The new U.S. Environmental Protection Agency leaching test methods based on the Leaching Environmental Assessment Framework (LEAF), now adopted as part of the SW-846 RCRA methods, have been used to help make the link between modeling and experiment. Although each of the CBP tools has demonstrated utility as a standalone product, coupling the models over relevant spatial and temporal solution domains can provide more accurate predictions of cementitious materials behavior over relevant periods of performance. The LeachXS{sup TM}/ORCHESTRA and STADIUM{sup R} models were first linked to the GoldSim Monte Carlo simulator to better and more easily characterize model uncertainties and as a means to coupling the models allowing linking to broader performance assessment evaluations that use CBP results for a source term. Two important degradation scenarios were selected for initial demonstration: sulfate ingress / attack and carbonation of cementitious materials. When sufficient sulfate is present in the pore solution external to a concrete barrier, sulfate can diffuse into the concrete, react with the concrete solid phases, and cause cracking that significantly changes the transport and structural properties of the concrete. The penetration of gaseous carbon dioxide within partially saturated concrete usually initiates a series of carbonation

  20. Tailoring of fiber-reinforced cementitious composites (FRCC) for flexural strength and reliability

    NASA Astrophysics Data System (ADS)

    Obla, Karthikeyan Hariya

    Bending is the most common form of loading for many construction elements. The bending strength or Modulus of Rupture (MOR) and flexural ductility are therefore critical properties particularly for those elements which are not reinforced by rebars. Such elements include highway barriers, certain wall panels, thin sheet elements and small diameter pipes. The tensile and bending strengths of concrete are very low. In addition, as a brittle material, concrete also demonstrates a large variability in bending strength. A large variability in MOR leads to inefficient use of the material since the design strength has to be close to the lower bound of the material's strength distribution. The potential of fiber in improving MOR is well recognized in fiber reinforced concrete. The use of fiber to enhance material reliability is much less studied. This thesis addresses both aspects employing a combination of theoretical and experimental treatments. Research findings are reported as Part I and Part II of this thesis. Carbon fibers are increasingly attractive for reinforcing cementitious composites. They can be manufactured to yield a wide range in modulus and strength. Carbon fibers are non-corrosive, and fire and alkali. In addition, the price of pitch based carbon fibers are dropping rapidly to make them economically viable for the building and construction industries. In Part I of the thesis, a study on the optimization of the bending strength of carbon FRCC using a fracture based flexural model that links the fiber, interface, and matrix micro-parameters to composite bending strength is presented. Carbon fiber, interface and matrix parameters were tailored to yield optimal properties such as high MOR and ductility. Four point bend tests were conducted on CFRCCs to confirm the findings. Some problems specially affecting carbon FRCCs such as fiber breakage during mixing were also studied and its effects on composite uniaxial tensile properties analyzed by developing new

  1. Multiscale gigapixel photography.

    PubMed

    Brady, D J; Gehm, M E; Stack, R A; Marks, D L; Kittle, D S; Golish, D R; Vera, E M; Feller, S D

    2012-06-20

    Pixel count is the ratio of the solid angle within a camera's field of view to the solid angle covered by a single detector element. Because the size of the smallest resolvable pixel is proportional to aperture diameter and the maximum field of view is scale independent, the diffraction-limited pixel count is proportional to aperture area. At present, digital cameras operate near the fundamental limit of 1-10 megapixels for millimetre-scale apertures, but few approach the corresponding limits of 1-100 gigapixels for centimetre-scale apertures. Barriers to high-pixel-count imaging include scale-dependent geometric aberrations, the cost and complexity of gigapixel sensor arrays, and the computational and communications challenge of gigapixel image management. Here we describe the AWARE-2 camera, which uses a 16-mm entrance aperture to capture snapshot, one-gigapixel images at three frames per minute. AWARE-2 uses a parallel array of microcameras to reduce the problems of gigapixel imaging to those of megapixel imaging, which are more tractable. In cameras of conventional design, lens speed and field of view decrease as lens scale increases, but with the experimental system described here we confirm previous theoretical results suggesting that lens speed and field of view can be scale independent in microcamera-based imagers resolving up to 50 gigapixels. Ubiquitous gigapixel cameras may transform the central challenge of photography from the question of where to point the camera to that of how to mine the data.

  2. Multiscale modeling of polyisoprene on graphite

    SciTech Connect

    Pandey, Yogendra Narayan; Brayton, Alexander; Doxastakis, Manolis; Burkhart, Craig; Papakonstantopoulos, George J.

    2014-02-07

    The local dynamics and the conformational properties of polyisoprene next to a smooth graphite surface constructed by graphene layers are studied by a multiscale methodology. First, fully atomistic molecular dynamics simulations of oligomers next to the surface are performed. Subsequently, Monte Carlo simulations of a systematically derived coarse-grained model generate numerous uncorrelated structures for polymer systems. A new reverse backmapping strategy is presented that reintroduces atomistic detail. Finally, multiple extensive fully atomistic simulations with large systems of long macromolecules are employed to examine local dynamics in proximity to graphite. Polyisoprene repeat units arrange close to a parallel configuration with chains exhibiting a distribution of contact lengths. Efficient Monte Carlo algorithms with the coarse-grain model are capable of sampling these distributions for any molecular weight in quantitative agreement with predictions from atomistic models. Furthermore, molecular dynamics simulations with well-equilibrated systems at all length-scales support an increased dynamic heterogeneity that is emerging from both intermolecular interactions with the flat surface and intramolecular cooperativity. This study provides a detailed comprehensive picture of polyisoprene on a flat surface and consists of an effort to characterize such systems in atomistic detail.

  3. Navigation Operations for the Magnetospheric Multiscale Mission

    NASA Technical Reports Server (NTRS)

    Long, Anne; Farahmand, Mitra; Carpenter, Russell

    2015-01-01

    The Magnetospheric Multiscale (MMS) mission employs four identical spinning spacecraft flying in highly elliptical Earth orbits. These spacecraft will fly in a series of tetrahedral formations with separations of less than 10 km. MMS navigation operations use onboard navigation to satisfy the mission definitive orbit and time determination requirements and in addition to minimize operations cost and complexity. The onboard navigation subsystem consists of the Navigator GPS receiver with Goddard Enhanced Onboard Navigation System (GEONS) software, and an Ultra-Stable Oscillator. The four MMS spacecraft are operated from a single Mission Operations Center, which includes a Flight Dynamics Operations Area (FDOA) that supports MMS navigation operations, as well as maneuver planning, conjunction assessment and attitude ground operations. The System Manager component of the FDOA automates routine operations processes. The GEONS Ground Support System component of the FDOA provides the tools needed to support MMS navigation operations. This paper provides an overview of the MMS mission and associated navigation requirements and constraints and discusses MMS navigation operations and the associated MMS ground system components built to support navigation-related operations.

  4. Multiscale structure of time series revealed by the monotony spectrum

    NASA Astrophysics Data System (ADS)

    Vamoş, Cǎlin

    2017-03-01

    Observation of complex systems produces time series with specific dynamics at different time scales. The majority of the existing numerical methods for multiscale analysis first decompose the time series into several simpler components and the multiscale structure is given by the properties of their components. We present a numerical method which describes the multiscale structure of arbitrary time series without decomposing them. It is based on the monotony spectrum defined as the variation of the mean amplitude of the monotonic segments with respect to the mean local time scale during successive averagings of the time series, the local time scales being the durations of the monotonic segments. The maxima of the monotony spectrum indicate the time scales which dominate the variations of the time series. We show that the monotony spectrum can correctly analyze a diversity of artificial time series and can discriminate the existence of deterministic variations at large time scales from the random fluctuations. As an application we analyze the multifractal structure of some hydrological time series.

  5. Multi-scale interactions in Dictyostelium discoideum aggregation

    NASA Astrophysics Data System (ADS)

    Dixon, James A.; Kelty-Stephen, Damian G.

    2012-12-01

    Cellular aggregation is essential for a wide range of phenomena in developmental biology, and a crucial event in the life-cycle of Dictyostelium discoideum. The current manuscript presents an analysis of multi-scale interactions involved in D. discoideum aggregation and non-aggregation events. The multi-scale fractal dimensions of a sequence of microscope images were used to estimate changing structure at different spatial scales. Three regions showing aggregation and three showing non-aggregation were considered. The results showed that both aggregation and non-aggregation regions were strongly multi-fractal. Analyses of the over-time relationships among nine scales of the generalized dimension, D(q), were conducted using vector autoregression and vector error-correction models. Both types of regions showed evidence that across-scale interactions serve to maintain the equilibrium of the system. Aggregation and non-aggregation regions also showed different patterns of effects of individual scales on other scales. Specifically, aggregation regions showed greater effects of both the smallest and largest scales on the smaller scale structures. The results suggest that multi-scale interactions are responsible for maintaining and altering the cellular structures during aggregation.

  6. Multiscale Simulation of Electrochemical_/ Phenomena: Fuel Cells and Batteries

    NASA Astrophysics Data System (ADS)

    Voth, Gregory

    2012-02-01

    Results will be presented from multiscale simulations of two important systems from renewable energy technology, fuel cell proton membranes and electrochemical cells. In the first case, the solvation and transport of hydrated protons in proton exchange membranes (PEMs) such as Nafion^TM will be described using a novel multi-state reactive molecular dynamics (MD) approach. The multi-state MD methodology allows for the treatment of explicit (Grotthuss) proton shuttling and charge defect delocalization which, in turn, can strongly influence the properties of the hydrated protons in various aqueous and complex environments. The role of PEM hydration level and morphology on these properties will be further described. A new multiscale computational methodology for describing the mesoscopic features of the proton transport will also be described, which can be coupled to the results from the molecular-scale simulations. On the second topic, a computationally efficient method will be presented for the treatment of electrostatic interactions between polarizable metallic electrodes held at a constant potential and separated by an electrolyte. The method combines a fluctuating uniform electrode charge with explicit image charges to account for the polarization of the electrode by the electrolyte, and a constant uniform charge added to the fluctuating uniform electrode charge to account for the constant potential condition. The method is used to calculate electron transport rates using electron transfer theory; these rates are incorporated in a multiscale approach to model oxidation/reduction reactions in an electrochemical cell efficiently.

  7. Petascale computation performance of lightweight multiscale cardiac models using hybrid programming models.

    PubMed

    Pope, Bernard J; Fitch, Blake G; Pitman, Michael C; Rice, John J; Reumann, Matthias

    2011-01-01

    Future multiscale and multiphysics models must use the power of high performance computing (HPC) systems to enable research into human disease, translational medical science, and treatment. Previously we showed that computationally efficient multiscale models will require the use of sophisticated hybrid programming models, mixing distributed message passing processes (e.g. the message passing interface (MPI)) with multithreading (e.g. OpenMP, POSIX pthreads). The objective of this work is to compare the performance of such hybrid programming models when applied to the simulation of a lightweight multiscale cardiac model. Our results show that the hybrid models do not perform favourably when compared to an implementation using only MPI which is in contrast to our results using complex physiological models. Thus, with regards to lightweight multiscale cardiac models, the user may not need to increase programming complexity by using a hybrid programming approach. However, considering that model complexity will increase as well as the HPC system size in both node count and number of cores per node, it is still foreseeable that we will achieve faster than real time multiscale cardiac simulations on these systems using hybrid programming models.

  8. Multiscale and cross entropy analysis of auroral and polar cap indices during geomagnetic storms

    NASA Astrophysics Data System (ADS)

    Gopinath, Sumesh; Prince, P. R.

    2016-01-01

    In order to improve general monoscale information entropy methods like permutation and sample entropy in characterizing the irregularity of complex magnetospheric system, it is necessary to extend these entropy metrics to a multiscale paradigm. We propose novel multiscale and cross entropy method for the analysis of magnetospheric proxies such as auroral and polar cap indices during geomagnetic disturbance times. Such modified entropy metrics are certainly advantageous in classifying subsystems such as individual contributions of auroral electrojets and field aligned currents to high latitude magnetic perturbations during magnetic storm and polar substorm periods. We show that the multiscale entropy/cross entropy of geomagnetic indices vary with scale factor. These variations can be attributed to changes in multiscale dynamical complexity of non-equilibrium states present in the magnetospheric system. These types of features arise due to imbalance in injection and dissipation rates of energy with variations in magnetospheric response to solar wind. We also show that the multiscale entropy values of time series decrease during geomagnetic storm times which reveals an increase in temporal correlations as the system gradually shifts to a more orderly state. Such variations in entropy values can be interpreted as the signature of dynamical phase transitions which arise at the periods of geomagnetic storms and substorms that confirms several previously found results regarding emergence of cooperative dynamics, self-organization and non-Markovian nature of magnetosphere during disturbed periods.

  9. Collaborating for Multi-Scale Chemical Science

    SciTech Connect

    William H. Green

    2006-07-14

    Advanced model reduction methods were developed and integrated into the CMCS multiscale chemical science simulation software. The new technologies were used to simulate HCCI engines and burner flames with exceptional fidelity.

  10. A framework for multi-scale modelling

    PubMed Central

    Chopard, B.; Borgdorff, Joris; Hoekstra, A. G.

    2014-01-01

    We review a methodology to design, implement and execute multi-scale and multi-science numerical simulations. We identify important ingredients of multi-scale modelling and give a precise definition of them. Our framework assumes that a multi-scale model can be formulated in terms of a collection of coupled single-scale submodels. With concepts such as the scale separation map, the generic submodel execution loop (SEL) and the coupling templates, one can define a multi-scale modelling language which is a bridge between the application design and the computer implementation. Our approach has been successfully applied to an increasing number of applications from different fields of science and technology. PMID:24982249

  11. Multiscale modeling for materials design: Molecular square catalysts

    NASA Astrophysics Data System (ADS)

    Majumder, Debarshi

    In a wide variety of materials, including a number of heterogeneous catalysts, the properties manifested at the process scale are a consequence of phenomena that occur at different time and length scales. Recent experimental developments allow materials to be designed precisely at the nanometer scale. However, the optimum design of such materials requires capabilities to predict the properties at the process scale based on the phenomena occurring at the relevant scales. The thesis research reported here addresses this need to develop multiscale modeling strategies for the design of new materials. As a model system, a new system of materials called molecular squares was studied in this research. Both serial and parallel multiscale strategies and their components were developed as parts of this work. As a serial component, a parameter estimation tool was developed that uses a hierarchical protocol and consists of two different search elements: a global search method implemented using a genetic algorithm that is capable of exploring large parametric space, and a local search method using gradient search techniques that accurately finds the optimum in a localized space. As an essential component of parallel multiscale modeling, different standard as well as specialized computational fluid dynamics (CFD) techniques were explored and developed in order to identify a technique that is best suited to solve a membrane reactor model employing layered films of molecular squares as the heterogeneous catalyst. The coupled set of non-linear partial differential equations (PDEs) representing the continuum model was solved numerically using three different classes of methods: a split-step method using finite difference (FD); domain decomposition in two different forms, one involving three overlapping subdomains and the other involving a gap-tooth scheme; and the multiple-timestep method that was developed in this research. The parallel multiscale approach coupled continuum

  12. Long-term degradation (or improvement?) of cementitious grout/concrete for waste disposal at Hanford

    SciTech Connect

    Piepho, M.G.

    1997-12-31

    If grout and/or concrete barriers and containments are considered for long-term (500 yrs to 100,000 ) waste disposal, then long-term degradation of grout/cement materials (and others) need to be studied. Long-term degradations of a cementitious grout monolith (15.4mW x 10.4mH x 37.6mL) and its containment concrete shell and asphalt shell (each 1-m thick) were analyzed. The main degradation process of the concrete shell was believed to be fractures due to construction joints, shrinkage, thermal stress, settlement, and seismic events. A scenario with fractures was modeled (flow and transport model) for long-term risk performance (out to a million yrs). Even though the concrete/grout is expected to fracture, the concrete/grout chemistry, which has high Ph value, is very beneficial in causing calcite deposits from calcium in the water precipitating in the fractures. These calcite deposits will tend to plug the fracture and keep water from entering. The effectiveness of such plugging needs to be studied more. It`s possible that the plugged fractures are more impermeable than the original concrete/grout. The long-term performance of concrete/grout barriers will be determined by its chemistry, not its mechanical properties.

  13. Influence of the cementitious paste composition on the E-modulus and heat of hydration evolutions

    SciTech Connect

    Maia, Lino; Azenha, Miguel; Faria, Rui; Figueiras, Joaquim

    2011-08-15

    E-modulus and heat of hydration are features of cement-based materials that follow a rapid rate of change at early ages. This paper analyses the influence of the composition of cementitious pastes on these features by using two methods: (i) a novel technique for continuously monitoring the E-modulus of cement-based materials, based on evaluating the first resonant frequency of a composite beam containing the material under testing, and (ii) an isothermal calorimeter to determine the released heat of hydration. Seventeen mixes are tested, encompassing pastes with five w/c ratios, as well as different contents of limestone filler, fly ash, silica fume and metakaolin. The results permit the comparison of the E-modulus and heat of hydration sensitivities to mix composition changes, and to check possible relations between these features. This work also helps to establish the technique (i) as a non-destructive method for monitoring the E-modulus evolution in cement-based materials since casting.

  14. Semi-automatic classification of cementitious materials using scanning electron microscope images

    NASA Astrophysics Data System (ADS)

    Drumetz, L.; Dalla Mura, M.; Meulenyzer, S.; Lombard, S.; Chanussot, J.

    2015-04-01

    A new interactive approach for segmentation and classification of cementitious materials using Scanning Electron Microscope images is presented in this paper. It is based on the denoising of the data with the Block Matching 3D (BM3D) algorithm, Binary Partition Tree (BPT) segmentation and Support Vector Machines (SVM) classification. The latter two operations are both performed in an interactive way. The BPT provides a hierarchical representation of the spatial regions of the data and, after an appropriate pruning, it yields a segmentation map which can be improved by the user. SVMs are used to obtain a classification map of the image with which the user can interact to get better results. The interactivity is twofold: it allows the user to get a better segmentation by exploring the BPT structure, and to help the classifier to better discriminate the classes. This is performed by improving the representativity of the training set, adding new pixels from the segmented regions to the training samples. This approach performs similarly or better than methods currently used in an industrial environment. The validation is performed on several cement samples, both qualitatively by visual examination and quantitatively by the comparison of experimental results with theoretical values.

  15. Valorization of post-consumer waste plastic in cementitious concrete composites

    SciTech Connect

    Marzouk, O. Yazoghli; Dheilly, R.M.; Queneudec, M. . E-mail: Michele.Tkint@u-picardie.fr

    2007-07-01

    The sheer amount of disposable bottles being produced nowadays makes it imperative to identify alternative procedures for recycling them since they are non-biodegradable. This paper describes an innovative use of consumed plastic bottle waste as sand-substitution aggregate within composite materials for building application. Particularly, bottles made of polyethylene terephthalate (PET) have been used as partial and complete substitutes for sand in concrete composites. Various volume fractions of sand varying from 2% to 100% were substituted by the same volume of granulated plastic, and various sizes of PET aggregates were used. The bulk density and mechanical characteristics of the composites produced were evaluated. To study the relationship between mechanical properties and composite microstructure, scanning electron microscopy technique was employed. The results presented show that substituting sand at a level below 50% by volume with granulated PET, whose upper granular limit equals 5 mm, affects neither the compressive strength nor the flexural strength of composites. This study demonstrates that plastic bottles shredded into small PET particles may be used successfully as sand-substitution aggregates in cementitious concrete composites. These new composites would appear to offer an attractive low-cost material with consistent properties; moreover, they would help in resolving some of the solid waste problems created by plastics production and in saving energy.

  16. Observing the setting and hardening of cementitious materials by X-ray dark-field radiography

    SciTech Connect

    Prade, F.; Chabior, M.; Malm, F.; Grosse, C.U.; Pfeiffer, F.

    2015-08-15

    Novel X-ray imaging methods expand conventional attenuation-based X-ray radiography by the phase- and the dark-field contrasts. While weakly absorbing structures in the specimen can be better visualized in phase contrast, the dark-field contrast provides information about morphological sub-pixel microstructures. Here we report an application of dark-field X-ray radiography for imaging the time-resolved setting process in fresh cement. Our results demonstrate that the microstructural changes within the cement result in a decreasing dark-field signal. We quantify this imaging signal with a time-dependent dark-field scatter coefficient and show its good correlation with the compressional wave velocity. We further present images based on a pixel-wise analysis of the scattering signal and a corresponding logistic fit. These images emphasize the benefit of dark-field imaging of cementitious materials as it provides two dimensional spatial information on the processes within the sample while other established testing techniques only provide information on the bulk average.

  17. Cementitious binders from activated stainless steel refining slag and the effect of alkali solutions.

    PubMed

    Salman, Muhammad; Cizer, Özlem; Pontikes, Yiannis; Snellings, Ruben; Vandewalle, Lucie; Blanpain, Bart; Van Balen, Koen

    2015-04-09

    With an aim of producing high value cementitious binder, stainless steel refining slag containing a high amount of CaO in γ-dicalcium silicate form was activated with NaOH and Na-silicate as well as KOH and K-silicate solutions, followed by steam curing at 80 °C. Higher levels of alkali-silicate in the activating solution resulted in higher cumulative heat suggesting accelerated reaction kinetics. With respect to compressive strength, higher levels of alkali silicate resulted in higher strength and the mortars with Na activator were found to have higher early strength than the ones with K activator. The long term strength was found to be similar, regardless of the alkali metal. Thermogravimetric, QXRD and FTIR analyses showed an increase in the amount of reaction products (C-S-H type) over time, further confirming the reactivity of the crystalline slag. Batch leaching results showed lower leaching of heavy metals and metalloids with K activator compared to the Na activator. These results demonstrate that the alkali type and the ratio of hydroxide to silicates have a significant impact on the hydration and mechanical strength development of the stainless steel slag. The above findings can aid in the recycling and valorization of these type of slags which otherwise end up landfilled.

  18. Valorization of post-consumer waste plastic in cementitious concrete composites.

    PubMed

    Marzouk, O Yazoghli; Dheilly, R M; Queneudec, M

    2007-01-01

    The sheer amount of disposable bottles being produced nowadays makes it imperative to identify alternative procedures for recycling them since they are non-biodegradable. This paper describes an innovative use of consumed plastic bottle waste as sand-substitution aggregate within composite materials for building application. Particularly, bottles made of polyethylene terephthalate (PET) have been used as partial and complete substitutes for sand in concrete composites. Various volume fractions of sand varying from 2% to 100% were substituted by the same volume of granulated plastic, and various sizes of PET aggregates were used. The bulk density and mechanical characteristics of the composites produced were evaluated. To study the relationship between mechanical properties and composite microstructure, scanning electron microscopy technique was employed. The results presented show that substituting sand at a level below 50% by volume with granulated PET, whose upper granular limit equals 5mm, affects neither the compressive strength nor the flexural strength of composites. This study demonstrates that plastic bottles shredded into small PET particles may be used successfully as sand-substitution aggregates in cementitious concrete composites. These new composites would appear to offer an attractive low-cost material with consistent properties; moreover, they would help in resolving some of the solid waste problems created by plastics production and in saving energy.

  19. Bayesian calibration of thermodynamic parameters for geochemical speciation modeling of cementitious materials

    SciTech Connect

    Sarkar, S.; Kosson, D.S.; Mahadevan, S.; Meeussen, J.C.L.; Sloot, H. van der; Arnold, J.R.; Brown, K.G.

    2012-07-15

    Chemical equilibrium modeling of cementitious materials requires aqueous-solid equilibrium constants of the controlling mineral phases (K{sub sp}) and the available concentrations of primary components. Inherent randomness of the input and model parameters, experimental measurement error, the assumptions and approximations required for numerical simulation, and inadequate knowledge of the chemical process contribute to uncertainty in model prediction. A numerical simulation framework is developed in this paper to assess uncertainty in K{sub sp} values used in geochemical speciation models. A Bayesian statistical method is used in combination with an efficient, adaptive Metropolis sampling technique to develop probability density functions for K{sub sp} values. One set of leaching experimental observations is used for calibration and another set is used for comparison to evaluate the applicability of the approach. The estimated probability distributions of K{sub sp} values can be used in Monte Carlo simulation to assess uncertainty in the behavior of aqueous-solid partitioning of constituents in cement-based materials.

  20. Processing of electron microprobe data from the analysis of altered cementitious materials

    SciTech Connect

    Bertron, A. Escadeillas, G.; Parseval, P. de; Duchesne, J.

    2009-10-15

    The purpose of this paper is to present a method for processing electron microprobe data coming from the analysis of degraded cementitious materials. The application domain is that of cement matrices exposed to attack by aggressive media inducing the leaching of one or more chemical elements from the cement paste - typically attacked by neutral or acid aqueous environments. As raw data obtained from electron probe microanalysis (EPMA) come in the form of relative quantities of elements, the aim of the processing is to obtain the absolute variation of the specimen's chemical composition in the degraded zone and consequently to allow a better understanding of the degradation mechanisms by the aggressive environment under consideration. This method was designed for degraded specimens in which the porosity was not filled with resin before the EPMA. The method uses the titanium content of the cement matrix as a control, this element being stable during attack by neutral or acidic media. The method is described in detail using the example of the attack of cement pastes by a mix of several organic acids (notably acetic acid) at pH 4. The use of EPMA for sound and altered cement pastes is also validated. The application domain of the correction method is discussed.

  1. Effect of aluminate ions on the heat of hydration of cementitious waste forms

    SciTech Connect

    Lokken, R.O.

    1993-11-01

    During the hydration and setting of high-salt content liquid waste grouts, considerable heat is generated by exothermic reactions within the grout. These reactions include hydration reactions of cementitious solids and reactions between waste constituents and the solids. Adiabatic temperature rises exceeding 80{degrees}C have been estimated for grouts prepared with a dry blend of 47 wt % fly ash, 47 wt % blast furnace slag, and 6 wt % type I/II Portland cement (1) Performance criteria for grout disposal specify that the temperature of the grout waste form must not exceed 90{degrees}C (2) To counter the increase in temperature, inert solids were added to the ``47/47/6`` dry blend to reduce the amount of heat-generating solids, thereby decreasing the temperature rise. Based on preliminary results from adiabatic calorimetry, a dry blend consisting of 40 wt % limestone flour, 28 wt % class F fly ash, 28 wt % ground blast furnace slag, and 4 wt % type I/II Portland cement was selected for further testing.

  2. The mechanisms of heavy metal immobilization by cementitious material treatments and thermal treatments: A review.

    PubMed

    Guo, Bin; Liu, Bo; Yang, Jian; Zhang, Shengen

    2017-05-15

    Safe disposal of solid wastes containing heavy metals is a significant task for environment protection. Immobilization treatment is an effective technology to achieve this task. Cementitious material treatments and thermal treatments are two types of attractive immobilization treatments due to that the heavy metals could be encapsulated in their dense and durable wasteforms. This paper discusses the heavy metal immobilization mechanisms of these methods in detail. Physical encapsulation and chemical stabilization are two fundamental mechanisms that occur simultaneously during the immobilization processes. After immobilization treatments, the wasteforms build up a low permeable barrier for the contaminations. This reduces the exposed surface of wastes. Chemical stabilization occurs when the heavy metals transform into more stable and less soluble metal bearing phases. The heavy metal bearing phases in the wasteforms are also reviewed in this paper. If the heavy metals are incorporated into more stable and less soluble metal bearing phases, the potential hazards of heavy metals will be lower. Thus, converting heavy metals into more stable phases during immobilization processes should be a common way to enhance the immobilization effect of these immobilization methods.

  3. Microstructural changes in a cementitious membrane due to the application of a DC electric field.

    PubMed

    Covelo, Alba; Diaz, Belen; Freire, Lorena; Novoa, X Ramon; Perez, M Consuelo

    2008-07-01

    The use of electromigration techniques to accelerate chloride ions motion is commonly employed to characterise the permeability of cementitious samples to chlorides, a relevant parameter in reinforced concrete corrosion. This paper is devoted to the study of microstructure's changes occurring in mortar samples when submitted to natural diffusion and migration experiments. The application of an electric field reduces testing time in about one order of magnitude with respect to natural diffusion experiments. Nevertheless, the final sample's microstructure differs in both tests. Impedance Spectroscopy is employed for real time monitoring of microstructural changes. During migration experiments the global impedance undergoes important increase in shorter period of time compared to natural diffusion tests. So, the forced motion of ions through the concrete membrane induces significant variations in the porous structure, as confirmed by Mercury Intrusion Porosimetry. After migration experiments, an important increase in the capillary pore size (10-100 nm) was detected. Conversely, no relevant variations are found after natural diffusion tests. Results presented in this work cast doubt on the significance of diffusion coefficient values obtained under accelerated conditions.

  4. Multiscale Representation of Genomic Signals

    PubMed Central

    Knijnenburg, Theo A.; Ramsey, Stephen A.; Berman, Benjamin P.; Kennedy, Kathleen A.; Smit, Arian F.A.; Wessels, Lodewyk F.A.; Laird, Peter W.; Aderem, Alan; Shmulevich, Ilya

    2014-01-01

    Genomic information is encoded on a wide range of distance scales, ranging from tens of base pairs to megabases. We developed a multiscale framework to analyze and visualize the information content of genomic signals. Different types of signals, such as GC content or DNA methylation, are characterized by distinct patterns of signal enrichment or depletion across scales spanning several orders of magnitude. These patterns are associated with a variety of genomic annotations, including genes, nuclear lamina associated domains, and repeat elements. By integrating the information across all scales, as compared to using any single scale, we demonstrate improved prediction of gene expression from Polymerase II chromatin immunoprecipitation sequencing (ChIP-seq) measurements and we observed that gene expression differences in colorectal cancer are not most strongly related to gene body methylation, but rather to methylation patterns that extend beyond the single-gene scale. PMID:24727652

  5. MULTISCALE MODELING OF POLYMER NANOCOMPOSITES

    SciTech Connect

    Maiti, A

    2007-07-16

    Polymer Nanocomposites are an important class of nanomaterials with potential applications including but not limited to structural and cushion materials, electromagnetic and heat shields, conducting plastics, sensors, and catalysts for various chemical and bio processes. Success in most such applications hinges on molecular-level control of structure and assembly, and a deep understanding of how the overall morphology of various components and the interfaces between them affect the composite properties at the macroscale. The length and time-scales associated with such assemblies are prohibitively large for a full atomistic modeling. Instead we adopt a multiscale methodology in which atomic-level interactions between different components of a composite are incorporated into a coarse-grained simulation of the mesoscale morphology, which is then represented on a numerical grid and the macroscopic properties computed using a finite-elements method.

  6. Multiscale Theory of Dislocation Climb.

    PubMed

    Geslin, Pierre-Antoine; Appolaire, Benoît; Finel, Alphonse

    2015-12-31

    Dislocation climb is a ubiquitous mechanism playing a major role in the plastic deformation of crystals at high temperature. We propose a multiscale approach to model quantitatively this mechanism at mesoscopic length and time scales. First, we analyze climb at a nanoscopic scale and derive an analytical expression of the climb rate of a jogged dislocation. Next, we deduce from this expression the activation energy of the process, bringing valuable insights to experimental studies. Finally, we show how to rigorously upscale the climb rate to a mesoscopic phase-field model of dislocation climb. This upscaling procedure opens the way to large scale simulations where climb processes are quantitatively reproduced even though the mesoscopic length scale of the simulation is orders of magnitude larger than the atomic one.

  7. Multiscale modelling of DNA mechanics

    NASA Astrophysics Data System (ADS)

    Dršata, Tomáš; Lankaš, Filip

    2015-08-01

    Mechanical properties of DNA are important not only in a wide range of biological processes but also in the emerging field of DNA nanotechnology. We review some of the recent developments in modeling these properties, emphasizing the multiscale nature of the problem. Modern atomic resolution, explicit solvent molecular dynamics simulations have contributed to our understanding of DNA fine structure and conformational polymorphism. These simulations may serve as data sources to parameterize rigid base models which themselves have undergone major development. A consistent buildup of larger entities involving multiple rigid bases enables us to describe DNA at more global scales. Free energy methods to impose large strains on DNA, as well as bead models and other approaches, are also briefly discussed.

  8. Carbon nanotube integrated multifunctional multiscale composites

    NASA Astrophysics Data System (ADS)

    Qiu, Jingjing; Zhang, Chuck; Wang, Ben; Liang, Richard

    2007-07-01

    Carbon nanotubes (CNTs) demonstrate extraordinary properties and show great promise in enhancing out-of-plane properties of traditional polymer composites and enabling functionality, but current manufacturing challenges hinder the realization of their potential. This paper presents a method to fabricate multifunctional multiscale composites through an effective infiltration-based vacuum-assisted resin transfer moulding (VARTM) process. Multi-walled carbon nanotubes (MWNTs) were infused through and between glass-fibre tows along the through-thickness direction. Both pristine and functionalized MWNTs were used in fabricating multiscale glass-fibre-reinforced epoxy composites. It was demonstrated that the mechanical properties of multiscale composites were remarkably enhanced, especially in the functionalized MWNT multiscale composites. With only 1 wt% loading of functionalized MWNTs, tensile strength was increased by 14% and Young's modulus by 20%, in comparison with conventional fibre-reinforced composites. Moreover, the shear strength and short-beam modulus were increased by 5% and 8%, respectively, indicating the improved inter-laminar properties. The strain-stress tests also suggested noticeable enhancement in toughness. Scanning electron microscopy (SEM) characterization confirmed an enhanced interfacial bonding when functionalized MWNTs were integrated into epoxy/glass-fibre composites. The coefficient thermal expansion (CTE) of functionalized nanocomposites indicated a reduction of 25.2% compared with epoxy/glass-fibre composites. The desired improvement of electrical conductivities was also achieved. The multiscale composites indicated a way to leverage the benefits of CNTs and opened up new opportunities for high-performance multifunctional multiscale composites.

  9. Facing the challenges of multiscale modelling of bacterial and fungal pathogen-host interactions.

    PubMed

    Schleicher, Jana; Conrad, Theresia; Gustafsson, Mika; Cedersund, Gunnar; Guthke, Reinhard; Linde, Jörg

    2016-02-08

    Recent and rapidly evolving progress on high-throughput measurement techniques and computational performance has led to the emergence of new disciplines, such as systems medicine and translational systems biology. At the core of these disciplines lies the desire to produce multiscale models: mathematical models that integrate multiple scales of biological organization, ranging from molecular, cellular and tissue models to organ, whole-organism and population scale models. Using such models, hypotheses can systematically be tested. In this review, we present state-of-the-art multiscale modelling of bacterial and fungal infections, considering both the pathogen and host as well as their interaction. Multiscale modelling of the interactions of bacteria, especially Mycobacterium tuberculosis, with the human host is quite advanced. In contrast, models for fungal infections are still in their infancy, in particular regarding infections with the most important human pathogenic fungi, Candida albicans and Aspergillus fumigatus. We reflect on the current availability of computational approaches for multiscale modelling of host-pathogen interactions and point out current challenges. Finally, we provide an outlook for future requirements of multiscale modelling.

  10. A Posteriori Analysis of Adaptive Multiscale Operator Decomposition Methods for Multiphysics Problems

    SciTech Connect

    Donald Estep; Michael Holst; Simon Tavener

    2010-02-08

    This project was concerned with the accurate computational error estimation for numerical solutions of multiphysics, multiscale systems that couple different physical processes acting across a large range of scales relevant to the interests of the DOE. Multiscale, multiphysics models are characterized by intimate interactions between different physics across a wide range of scales. This poses significant computational challenges addressed by the proposal, including: (1) Accurate and efficient computation; (2) Complex stability; and (3) Linking different physics. The research in this project focused on Multiscale Operator Decomposition methods for solving multiphysics problems. The general approach is to decompose a multiphysics problem into components involving simpler physics over a relatively limited range of scales, and then to seek the solution of the entire system through some sort of iterative procedure involving solutions of the individual components. MOD is a very widely used technique for solving multiphysics, multiscale problems; it is heavily used throughout the DOE computational landscape. This project made a major advance in the analysis of the solution of multiscale, multiphysics problems.

  11. Multi-scale symbolic time reverse analysis of gas-liquid two-phase flow structures

    NASA Astrophysics Data System (ADS)

    Wang, Hongmei; Zhai, Lusheng; Jin, Ningde; Wang, Youchen

    Gas-liquid two-phase flows are widely encountered in production processes of petroleum and chemical industry. Understanding the dynamic characteristics of multi-scale gas-liquid two-phase flow structures is of great significance for the optimization of production process and the measurement of flow parameters. In this paper, we propose a method of multi-scale symbolic time reverse (MSTR) analysis for gas-liquid two-phase flows. First, through extracting four time reverse asymmetry measures (TRAMs), i.e. Euclidean distance, difference entropy, percentage of constant words and percentage of reversible words, the time reverse asymmetry (TRA) behaviors of typical nonlinear systems are investigated from the perspective of multi-scale analysis, and the results show that the TRAMs are sensitive to the changing of dynamic characteristics underlying the complex nonlinear systems. Then, the MSTR analysis is used to study the conductance signals from gas-liquid two-phase flows. It is found that the multi-scale TRA analysis can effectively reveal the multi-scale structure characteristics and nonlinear evolution properties of the flow structures.

  12. Multi-scale investigation of tensile creep of ultra-high performance concrete for bridge applications

    NASA Astrophysics Data System (ADS)

    Garas Yanni, Victor Youssef

    Ultra-high performance concrete (UHPC) is relatively a new generation of concretes optimized at the nano and micro-scales to provide superior mechanical and durability properties compared to conventional and high performance concretes. Improvements in UHPC are achieved through: limiting the water-to-cementitious materials ratio (i.e., w/cm ≤ 0.20), optimizing particle packing, eliminating coarse aggregate, using specialized materials, and implementing high temperature and high pressure curing regimes. In addition, and randomly dispersed and short fibers are typically added to enhance the material's tensile and flexural strength, ductility, and toughness. There is a specific interest in using UHPC for precast prestressed bridge girders because it has the potential to reduce maintenance costs associated with steel and conventional concrete girders, replace functionally obsolete or structurally deficient steel girders without increasing the weight or the depth of the girder, and increase bridge durability to between 75 and 100 years. UHPC girder construction differs from that of conventional reinforced concrete in that UHPC may not need transverse reinforcement due to the high tensile and shear strengths of the material. Before bridge designers specify such girders without using shear reinforcement, the long-term tensile performance of the material must be characterized. This multi-scale study provided new data and understanding of the long-term tensile performance of UHPC by assessing the effect of thermal treatment, fiber content, and stress level on the tensile creep in a large-scale study, and by characterizing the fiber-cementitious matrix interface at different curing regimes through nanoindentation and scanning electron microscopy (SEM) in a nano/micro-scale study. Tensile creep of UHPC was more sensitive to investigated parameters than tensile strength. Thermal treatment decreased tensile creep by about 60% after 1 year. Results suggested the possibility of

  13. Multiscale Simulations of Energy Storage in Polymers

    NASA Astrophysics Data System (ADS)

    Ranjan, V.; van Duin, A.; Buongiorno Nardelli, M.; Bernholc, J.

    2012-02-01

    Polypropelene is the most used capacitor dielectric for high energy density storage. However, exotic materials such as copolymerized PVDF and, more recently, polythiourea, could potentially lead to an order of magnitude increase in the stored energy density [1,2]. In our previous investigations we demonstrated that PVDF-CTFE possesses non-linear dielectric properties under applied electric field. These are characterized by transitions from non-polar to polar phases that lead enhanced energy density. Recent experiments [3] have also suggested that polythiourea may be another potential system with high energy-density storage and low loss. However, the characteristics of this emerging material are not yet understood and even its preferred crystalline phases are not known. We have developed a multiscale approach to predicting polymer self-organization using the REAX force field and molecular dynamics simulations. We find that polythiourea chains tend to coalesce in nanoribbon-type structures and prefer an anti-polar interchain ordering similar to PVDF. These results suggest a possible role of topological phase transitions in shaping energy storage in this system.[4pt] [1] B. Chu et al, Science 313, 334 (2006).[0pt] [2] V. Ranjan et al., PRL 99, 047801 (2007).[0pt] [3] Q. Zhang, private communication

  14. Multiscale retinocortical model of contrast processing

    NASA Astrophysics Data System (ADS)

    Moorhead, Ian R.; Haig, Nigel D.

    1996-04-01

    Visual performance models have in the past, typically been empirical, relying on the user to supply numerical values such as target contrast and background luminance to describe the performance of the visual system, when undertaking a specified task. However, it is becoming increasingly easy to obtain computer images using for example digital cameras, scanners, imaging photometers and radiometers. We have therefore been examining the possibility of producing a quantitative model of human vision that is capable of directly processing images in order to provide predictions of performance. We are particularly interested in being able to process images of 'real' scenes. The model is inspired by human vision and the components have analogies with parts of the human visual system but their properties are governed primarily by existing psychophysical data. The first stage of the model generates a multiscale, difference of Gaussian (DoG) representation of the image (Burton, Haig and Moorhead), with a central foveal region of high resolution, and with a resolution that declines with eccentricity as the scale of the filter increases. Incorporated into this stage is a gain control process which ensures that the contrast sensitivity is consistent with the psychophysical data of van Nes and Bouman. The second stage incorporates a model of perceived contrast proposed by Cannon and Fullenkamp. Their model assumes the image is analyzed by oriented (Gabor) filters and produces a representation of the image in terms of perceived contrast.

  15. A mathematical framework for multiscale science and engineering : the variational multiscale method and interscale transfer operators.

    SciTech Connect

    Wagner, Gregory John; Collis, Samuel Scott; Templeton, Jeremy Alan; Lehoucq, Richard B.; Parks, Michael L.; Jones, Reese E.; Silling, Stewart Andrew; Scovazzi, Guglielmo; Bochev, Pavel B.

    2007-10-01

    This report is a collection of documents written as part of the Laboratory Directed Research and Development (LDRD) project A Mathematical Framework for Multiscale Science and Engineering: The Variational Multiscale Method and Interscale Transfer Operators. We present developments in two categories of multiscale mathematics and analysis. The first, continuum-to-continuum (CtC) multiscale, includes problems that allow application of the same continuum model at all scales with the primary barrier to simulation being computing resources. The second, atomistic-to-continuum (AtC) multiscale, represents applications where detailed physics at the atomistic or molecular level must be simulated to resolve the small scales, but the effect on and coupling to the continuum level is frequently unclear.

  16. Multi-Scale Dynamics, Control, and Simulation of Granular Spacecraft

    NASA Technical Reports Server (NTRS)

    Quadrelli, Marco B.; Basinger, Scott; Swartzlander, Grover

    2013-01-01

    In this paper, we present some ideas regarding the modeling, dynamics and control aspects of granular spacecraft. Granular spacecraft are complex multibody systems composed of a spatially disordered distribution of a large number of elements, for instance a cloud of grains in orbit. An example of application is a spaceborne observatory for exoplanet imaging, where the primary aperture is a cloud instead of a monolithic aperture. A model is proposed of a multi-scale dynamics of the grains and cloud in orbit, as well as a control approach for cloud shape maintenance and alignment, and preliminary simulation studies are carried out for the representative imaging system.

  17. Recycling of MSWI fly ash by means of cementitious double step cold bonding pelletization: Technological assessment for the production of lightweight artificial aggregates.

    PubMed

    Colangelo, Francesco; Messina, Francesco; Cioffi, Raffaele

    2015-12-15

    In this work, an extensive study on the recycling of municipal solid waste incinerator fly ash by means of cold bonding pelletization is presented. The ash comes from an incineration plant equipped with rotary and stoker furnaces, in which municipal, hospital and industrial wastes are treated. Fly ash from waste incineration is classified as hazardous and cannot be utilized or even landfilled without prior treatment. The pelletization process uses cement, lime and coal fly ash as components of the binding systems. This process has been applied to several mixes in which the ash content has been varied from 50% (wt.%) up to a maximum of 70%. An innovative additional pelletization step with only cementitious binder has been performed in order to achieve satisfactory immobilization levels. The obtained lightweight porous aggregates are mostly suitable for recovery in the field of building materials with enhanced sustainability properties. Density, water absorption and crushing strength ranged from 1000 to 1600 kg/m(3), 7 to 16% and 1.3 to 6.2 MPa, respectively, and the second pelletization step increased stabilization efficiency. The feasibility of the process has been analyzed by testing also concrete specimens containing the artificial aggregates, resulting in lightweight concrete of average performance.

  18. Multi-scale satellite assessment of water availability and agricultural drought: from field to global scales

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This paper discusses a multi-scale remote sensing modeling system that fuses flux assessments generated with TIR imagery collected by multiple satellite platforms to estimate daily surface fluxes from field to global scales. The Landsat series of polar orbiting systems has collected TIR imagery at 6...

  19. Parallelization and High-Performance Computing Enables Automated Statistical Inference of Multi-scale Models.

    PubMed

    Jagiella, Nick; Rickert, Dennis; Theis, Fabian J; Hasenauer, Jan

    2017-02-22

    Mechanistic understanding of multi-scale biological processes, such as cell proliferation in a changing biological tissue, is readily facilitated by computational models. While tools exist to construct and simulate multi-scale models, the statistical inference of the unknown model parameters remains an open problem. Here, we present and benchmark a parallel approximate Bayesian computation sequential Monte Carlo (pABC SMC) algorithm, tailored for high-performance computing clusters. pABC SMC is fully automated and returns reliable parameter estimates and confidence intervals. By running the pABC SMC algorithm for ∼10(6) hr, we parameterize multi-scale models that accurately describe quantitative growth curves and histological data obtained in vivo from individual tumor spheroid growth in media droplets. The models capture the hybrid deterministic-stochastic behaviors of 10(5)-10(6) of cells growing in a 3D dynamically changing nutrient environment. The pABC SMC algorithm reliably converges to a consistent set of parameters. Our study demonstrates a proof of principle for robust, data-driven modeling of multi-scale biological systems and the feasibility of multi-scale model parameterization through statistical inference.

  20. A Tensor-Product-Kernel Framework for Multiscale Neural Activity Decoding and Control

    PubMed Central

    Li, Lin; Brockmeier, Austin J.; Choi, John S.; Francis, Joseph T.; Sanchez, Justin C.; Príncipe, José C.

    2014-01-01

    Brain machine interfaces (BMIs) have attracted intense attention as a promising technology for directly interfacing computers or prostheses with the brain's motor and sensory areas, thereby bypassing the body. The availability of multiscale neural recordings including spike trains and local field potentials (LFPs) brings potential opportunities to enhance computational modeling by enriching the characterization of the neural system state. However, heterogeneity on data type (spike timing versus continuous amplitude signals) and spatiotemporal scale complicates the model integration of multiscale neural activity. In this paper, we propose a tensor-product-kernel-based framework to integrate the multiscale activity and exploit the complementary information available in multiscale neural activity. This provides a common mathematical framework for incorporating signals from different domains. The approach is applied to the problem of neural decoding and control. For neural decoding, the framework is able to identify the nonlinear functional relationship between the multiscale neural responses and the stimuli using general purpose kernel adaptive filtering. In a sensory stimulation experiment, the tensor-product-kernel decoder outperforms decoders that use only a single neural data type. In addition, an adaptive inverse controller for delivering electrical microstimulation patterns that utilizes the tensor-product kernel achieves promising results in emulating the responses to natural stimulation. PMID:24829569

  1. [Automatic Classification of Epileptic Electroencephalogram Signal Based on Improved Multivariate Multiscale Entropy].

    PubMed

    Xu, Yonghong; Cui, Jie; Hong, Wenxue; Liang, Huijuan

    2015-04-01

    Traditional sample entropy fails to quantify inherent long-range dependencies among real data. Multiscale sample entropy (MSE) can detect intrinsic correlations in data, but it is usually used in univariate data. To generalize this method for multichannel data, we introduced multivariate multiscale entropy into multiscale signals as a reflection of the nonlinear dynamic correlation. But traditional multivariate multiscale entropy has a large quantity of computation and costs a large period of time and space for more channel system, so that it can not reflect the correlation between variables timely and accurately. In this paper, therefore, an improved multivariate multiscale entropy embeds on all variables at the same time, instead of embedding on a single variable as in the traditional methods, to solve the memory overflow while the number of channels rise, and it is more suitable for the actual multivariate signal analysis. The method was tested in simulation data and Bonn epilepsy dataset. The simulation results showed that the proposed method had a good performance to distinguish correlation data. Bonn epilepsy dataset experiment also showed that the method had a better classification accuracy among the five data set, especially with an accuracy of 100% for data collection of Z and S.

  2. A Hybrid Multiscale Framework for Subsurface Flow and Transport Simulations

    SciTech Connect

    Scheibe, Timothy D.; Yang, Xiaofan; Chen, Xingyuan; Hammond, Glenn E.

    2015-06-01

    Extensive research efforts have been invested in reducing model errors to improve the predictive ability of biogeochemical earth and environmental system simulators, with applications ranging from contaminant transport and remediation to impacts of biogeochemical elemental cycling (e.g., carbon and nitrogen) on local ecosystems and regional to global climate. While the bulk of this research has focused on improving model parameterizations in the face of observational limitations, the more challenging type of model error/uncertainty to identify and quantify is model structural error which arises from incorrect mathematical representations of (or failure to consider) important physical, chemical, or biological processes, properties, or system states in model formulations. While improved process understanding can be achieved through scientific study, such understanding is usually developed at small scales. Process-based numerical models are typically designed for a particular characteristic length and time scale. For application-relevant scales, it is generally necessary to introduce approximations and empirical parameterizations to describe complex systems or processes. This single-scale approach has been the best available to date because of limited understanding of process coupling combined with practical limitations on system characterization and computation. While computational power is increasing significantly and our understanding of biological and environmental processes at fundamental scales is accelerating, using this information to advance our knowledge of the larger system behavior requires the development of multiscale simulators. Accordingly there has been much recent interest in novel multiscale methods in which microscale and macroscale models are explicitly coupled in a single hybrid multiscale simulation. A limited number of hybrid multiscale simulations have been developed for biogeochemical earth systems, but they mostly utilize application

  3. A Hybrid Multiscale Framework for Subsurface Flow and Transport Simulations

    DOE PAGES

    Scheibe, Timothy D.; Yang, Xiaofan; Chen, Xingyuan; ...

    2015-06-01

    Extensive research efforts have been invested in reducing model errors to improve the predictive ability of biogeochemical earth and environmental system simulators, with applications ranging from contaminant transport and remediation to impacts of biogeochemical elemental cycling (e.g., carbon and nitrogen) on local ecosystems and regional to global climate. While the bulk of this research has focused on improving model parameterizations in the face of observational limitations, the more challenging type of model error/uncertainty to identify and quantify is model structural error which arises from incorrect mathematical representations of (or failure to consider) important physical, chemical, or biological processes, properties, ormore » system states in model formulations. While improved process understanding can be achieved through scientific study, such understanding is usually developed at small scales. Process-based numerical models are typically designed for a particular characteristic length and time scale. For application-relevant scales, it is generally necessary to introduce approximations and empirical parameterizations to describe complex systems or processes. This single-scale approach has been the best available to date because of limited understanding of process coupling combined with practical limitations on system characterization and computation. While computational power is increasing significantly and our understanding of biological and environmental processes at fundamental scales is accelerating, using this information to advance our knowledge of the larger system behavior requires the development of multiscale simulators. Accordingly there has been much recent interest in novel multiscale methods in which microscale and macroscale models are explicitly coupled in a single hybrid multiscale simulation. A limited number of hybrid multiscale simulations have been developed for biogeochemical earth systems, but they mostly utilize application

  4. Multiscale Simulation Framework for Coupled Fluid Flow and Mechanical Deformation

    SciTech Connect

    Hou, Thomas; Efendiev, Yalchin; Tchelepi, Hamdi; Durlofsky, Louis

    2016-05-24

    Our work in this project is aimed at making fundamental advances in multiscale methods for flow and transport in highly heterogeneous porous media. The main thrust of this research is to develop a systematic multiscale analysis and efficient coarse-scale models that can capture global effects and extend existing multiscale approaches to problems with additional physics and uncertainties. A key emphasis is on problems without an apparent scale separation. Multiscale solution methods are currently under active investigation for the simulation of subsurface flow in heterogeneous formations. These procedures capture the effects of fine-scale permeability variations through the calculation of specialized coarse-scale basis functions. Most of the multiscale techniques presented to date employ localization approximations in the calculation of these basis functions. For some highly correlated (e.g., channelized) formations, however, global effects are important and these may need to be incorporated into the multiscale basis functions. Other challenging issues facing multiscale simulations are the extension of existing multiscale techniques to problems with additional physics, such as compressibility, capillary effects, etc. In our project, we explore the improvement of multiscale methods through the incorporation of additional (single-phase flow) information and the development of a general multiscale framework for flows in the presence of uncertainties, compressible flow and heterogeneous transport, and geomechanics. We have considered (1) adaptive local-global multiscale methods, (2) multiscale methods for the transport equation, (3) operator-based multiscale methods and solvers, (4) multiscale methods in the presence of uncertainties and applications, (5) multiscale finite element methods for high contrast porous media and their generalizations, and (6) multiscale methods for geomechanics.

  5. Multiscale analysis and computation for flows in heterogeneous media

    SciTech Connect

    Efendiev, Yalchin; Hou, T. Y.; Durlofsky, L. J.; Tchelepi, H.

    2016-08-04

    Our work in this project is aimed at making fundamental advances in multiscale methods for flow and transport in highly heterogeneous porous media. The main thrust of this research is to develop a systematic multiscale analysis and efficient coarse-scale models that can capture global effects and extend existing multiscale approaches to problems with additional physics and uncertainties. A key emphasis is on problems without an apparent scale separation. Multiscale solution methods are currently under active investigation for the simulation of subsurface flow in heterogeneous formations. These procedures capture the effects of fine-scale permeability variations through the calculation of specialized coarse-scale basis functions. Most of the multiscale techniques presented to date employ localization approximations in the calculation of these basis functions. For some highly correlated (e.g., channelized) formations, however, global effects are important and these may need to be incorporated into the multiscale basis functions. Other challenging issues facing multiscale simulations are the extension of existing multiscale techniques to problems with additional physics, such as compressibility, capillary effects, etc. In our project, we explore the improvement of multiscale methods through the incorporation of additional (single-phase flow) information and the development of a general multiscale framework for flows in the presence of uncertainties, compressible flow and heterogeneous transport, and geomechanics. We have considered (1) adaptive local-global multiscale methods, (2) multiscale methods for the transport equation, (3) operator-based multiscale methods and solvers, (4) multiscale methods in the presence of uncertainties and applications, (5) multiscale finite element methods for high contrast porous media and their generalizations, and (6) multiscale methods for geomechanics. Below, we present a brief overview of each of these contributions.

  6. Magnetotellurics as a multiscale geophysical exploration method

    NASA Astrophysics Data System (ADS)

    Carbonari, Rolando; D'Auria, Luca; Di Maio, Rosa; Petrillo, Zaccaria

    2016-04-01

    Magnetotellurics (MT) is a geophysical method based on the use of natural electromagnetic signals to define subsurface electrical resistivity structure through electromagnetic induction. MT waves are generated in the Earth's atmosphere and magnetosphere by a range of physical processes, such as magnetic storms, micropulsations, lightning activity. Since the underground MT wave propagation is of diffusive type, the longer is the wavelength (i.e. the lower the wave frequency) the deeper will be the propagation depth. Considering the frequency band commonly used in MT prospecting (10-4 Hz to 104 Hz), the investigation depth ranges from few hundred meters to hundreds of kilometers. This means that magnetotellurics is inherently a multiscale method and, thus, appropriate for applications at different scale ranging from aquifer system characterization to petroleum and geothermal research. In this perspective, the application of the Wavelet transform to the MT data analysis could represent an excellent tool to emphasize characteristics of the MT signal at different scales. In this note, the potentiality of such an approach is studied. In particular, we show that the use of a Discrete Wavelet (DW) decomposition of measured MT time-series data allows to retrieve robust information about the subsoil resistivity over a wide range of spatial (depth) scales, spanning up to 5 orders of magnitude. Furthermore, the application of DWs to MT data analysis has proven to be a flexible tool for advanced data processing (e.g. non-linear filtering, denoising and clustering).

  7. Multiscale approach to equilibrating model polymer melts

    NASA Astrophysics Data System (ADS)

    Svaneborg, Carsten; Karimi-Varzaneh, Hossein Ali; Hojdis, Nils; Fleck, Frank; Everaers, Ralf

    2016-09-01

    We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally at the monomeric scale. We make use of models designed to be computationally effective at each scale. Density fluctuations in the melt structure above the tube scale are minimized through a Monte Carlo simulated annealing of a lattice polymer model. Subsequently the melt structure below the tube scale is equilibrated via the Rouse dynamics of a force-capped Kremer-Grest model that allows chains to partially interpenetrate. Finally the Kremer-Grest force field is introduced to freeze the topological state and enforce correct monomer packing. We generate 15 melts of 500 chains of 10.000 beads for varying chain stiffness as well as a number of melts with 1.000 chains of 15.000 monomers. To validate the equilibration process we study the time evolution of bulk, collective, and single-chain observables at the monomeric, mesoscopic, and macroscopic length scales. Extension of the present method to longer, branched, or polydisperse chains, and/or larger system sizes is straightforward.

  8. Structurally Governed Cell Mechanotransduction through Multiscale Modeling

    PubMed Central

    Kang, John; Puskar, Kathleen M.; Ehrlicher, Allen J.; LeDuc, Philip R.; Schwartz, Russell S.

    2015-01-01

    Mechanotransduction has been divided into mechanotransmission, mechanosensing, and mechanoresponse, although how a cell performs all three functions using the same set of structural components is still highly debated. Here, we bridge the gap between emerging molecular and systems-level understandings of mechanotransduction through a multiscale model linking these three phases. Our model incorporates a discrete network of actin filaments and associated proteins that responds to stretching through geometric relaxation. We assess three potential activating mechanisms at mechanosensitive crosslinks as inputs to a mixture model of molecular release and benchmark each using experimental data of mechanically-induced Rho GTPase FilGAP release from actin-filamin crosslinks. Our results suggest that filamin-FilGAP mechanotransduction response is best explained by a bandpass mechanism favoring release when crosslinking angles fall outside of a specific range. Our model further investigates the difference between ordered versus disordered networks and finds that a more disordered actin network may allow a cell to more finely tune control of molecular release enabling a more robust response. PMID:25722249

  9. Multiscale agent-based consumer market modeling.

    SciTech Connect

    North, M. J.; Macal, C. M.; St. Aubin, J.; Thimmapuram, P.; Bragen, M.; Hahn, J.; Karr, J.; Brigham, N.; Lacy, M. E.; Hampton, D.; Decision and Information Sciences; Procter & Gamble Co.

    2010-05-01

    Consumer markets have been studied in great depth, and many techniques have been used to represent them. These have included regression-based models, logit models, and theoretical market-level models, such as the NBD-Dirichlet approach. Although many important contributions and insights have resulted from studies that relied on these models, there is still a need for a model that could more holistically represent the interdependencies of the decisions made by consumers, retailers, and manufacturers. When the need is for a model that could be used repeatedly over time to support decisions in an industrial setting, it is particularly critical. Although some existing methods can, in principle, represent such complex interdependencies, their capabilities might be outstripped if they had to be used for industrial applications, because of the details this type of modeling requires. However, a complementary method - agent-based modeling - shows promise for addressing these issues. Agent-based models use business-driven rules for individuals (e.g., individual consumer rules for buying items, individual retailer rules for stocking items, or individual firm rules for advertizing items) to determine holistic, system-level outcomes (e.g., to determine if brand X's market share is increasing). We applied agent-based modeling to develop a multi-scale consumer market model. We then conducted calibration, verification, and validation tests of this model. The model was successfully applied by Procter & Gamble to several challenging business problems. In these situations, it directly influenced managerial decision making and produced substantial cost savings.

  10. PERFORMANCE AND DIAGNOSTIC EVALUATION OF OZONE PREDICTIONS BY THE ETA-COMMUNITY MULTISCALE AIR QUALITY FORECAST SYSTEM DURING THE 2002 NEW ENGLAND AIR QUALITY STUDY

    EPA Science Inventory

    A real-time air quality forecasting system (Eta-CMAQ model suite) has been developed by linking the NCEP Eta model to the U.S. EPA CMAQ model. This work presents results from the application of the Eta-CMAQ modeling system for forecasting O3 over the northeastern U.S d...

  11. Modelling the leaching of Pb, Cd, As, and Cr from cementitious waste using PHREEQC.

    PubMed

    Halim, Cheryl E; Short, Stephen A; Scott, Jason A; Amal, Rose; Low, Gary

    2005-10-17

    A leaching model was developed using the United States Geological Survey public domain PHREEQC geochemical package to simulate the leaching of Pb, Cd, As, and Cr from cementitious wastes. The model utilises both kinetic terms and equilibrium thermodynamics of key compounds and provides information on leachate and precipitate speciation. The model was able to predict the leaching of Pb, Cd, As, and Cr from cement in the presence of both simple (0.1 and 0.6M acetic acid) and complex municipal landfill leachates. Heavy metal complexation by the municipal landfill leachate was accounted for by the introduction of a monoprotic organic species into the model. The model indicated Pb and As were predominantly incorporated within the calcium silicate hydrate matrix while a greater portion of Cd was seen to exist as discrete particles in the cement pores and Cr (VI) existed mostly as free CrO4(2-) ions. Precipitation was found to be the dominant mechanism controlling heavy metal solubility with carbonate and silicate species governing the solubility of Pb and carbonate, silicate and hydroxide species governing the solubility of Cd. In the presence of acetic acid, at low pH values Pb and Cd acetate complexes were predominant whereas, at high pH values, hydroxide species dominated. At high pH values, the concentration of As in the leachate was governed by the solubility of Ca3(AsO4)2 with the presence of carbonate alkalinity competing with arsenate for Ca ions. In the presence of municipal landfill leachate, Pb and Cd organic complexes dominated the heavy metal species in solution. The reduction of As and Cr in municipal landfill leachate was crucial for determining aqueous speciation, with typical municipal landfill conditions providing the reduced forms of As and Cr.

  12. Solubility constraints affecting the migration of selenium through the cementitious backfill of a geological disposal facility.

    PubMed

    Felipe-Sotelo, M; Hinchliff, J; Evans, N D M; Read, D

    2016-03-15

    This work presents the study of the solubility of selenium under cementitious conditions and its diffusion, as SeO3(2-), through monolithic cement samples. The solubility studies were carried out under alkaline conditions similar to those anticipated in the near-field of a cement-based repository for low- and intermediate-level radioactive waste. Experiments were conducted in NaOH solution, 95%-saturated Ca(OH)2, water equilibrated with a potential backfill material (Nirex reference vault backfill, NRVB) and in solutions containing cellulose degradation products, with and without reducing agents. The highest selenium concentrations were found in NaOH solution. In the calcium-containing solutions, analysis of the precipitates suggests that the solubility controlling phase is Ca2SeO3(OH)2·2H2O, which appears as euhedral rhombic crystals. The presence of cellulose degradation products caused an increase in selenium concentration, possibly due to competitive complexation, thereby, limiting the amount of calcium available for precipitation. Iron coupons had a minor effect on selenium solubility in contrast to Na2S2O4, suggesting that effective reduction of Se(IV) occurs only at Eh values below -300mV. Radial through-diffusion experiments on NRVB and in a fly ash cement showed no evidence of selenium breakthrough after one year. However, autoradiography of the exposed surfaces indicated that some migration had occurred and that selenium was more mobile in the higher porosity backfill than in the fly ash cement.

  13. Cementitious porous pavement in stormwater quality control: pH and alkalinity elevation.

    PubMed

    Kuang, Xuheng; Sansalone, John

    2011-01-01

    A certain level of alkalinity acts as a buffer and maintains the pH value in a stable range in water bodies. With rapid urban development, more and more acidic pollutants flow to watersheds with runoff and drop alkalinity to a very low level and ultimately degrade the water environment. Cementitious porous pavement is an effective tool for stormwater acidic neutralization. When stormwater infiltrates cement porous pavement (CPP) materials, alkalinity and pH will be elevated due to the basic characteristics of cement concrete. The elevated alkalinity will neutralize acids in water bodies and maintain the pH in a stable level as a buffer. It is expected that CPP materials still have a certain capability of alkalinity elevation after years of service, which is important for CPP as an effective tool for stormwater management. However, few previous studies have reported on how CPP structures would elevate runoff alkalinity and pH after being exposed to rainfall-runoff for years. In this study, three groups of CPP specimens, all exposed to rainfall-runoff for 3 years, were used to test the pH and alkalinity elevation properties. It was found that runoff pH values were elevated from 7.4 to the range of 7.8-8.6 after infiltrating through the uncoated specimens, and from 7.4 to 8.5-10.7 after infiltrating through aluminum-coated specimens. Runoff alkalinity elevation efficiencies are 11.5-14.5% for uncoated specimens and 42.2% for coated specimens. The study shows that CPP is an effective passive unit operation for stormwater acid neutralization in our built environment.

  14. INTERNATIONAL PROGRAM: SUMMARY REPORT ON THE PROPERTIES OF CEMENTITIOUS WASTE FORMS

    SciTech Connect

    Harbour, J

    2007-03-02

    This report provides a summary of the results on the properties of cementitious waste forms obtained as part of the International Program. In particular, this report focuses on the results of Task 4 of the Program that was initially entitled ''Improved Retention of Key Contaminants of Concern in Low Temperature Immobilized Waste Forms''. Task 4 was a joint program between Khlopin Radium Institute and the Savannah River National Laboratory. The task evolved during this period into a study of cementitious waste forms with an expanded scope that included heat of hydration and fate and transport modeling. This report provides the results for Task 4 of the International Program as of the end of FY06 at which time funding for Task 4 was discontinued due to the needs of higher priority tasks within the International Program. Consequently, some of the subtasks were only partially completed, but it was considered important to capture the results up to this point in time. Therefore, this report serves as the closeout report for Task 4. The degree of immobilization of Tc-99 within the Saltstone waste form was measured through monolithic and crushed grout leaching tests. An effective diffusion coefficient of 4.8 x 10{sup -12} (Leach Index of 11.4) was measured using the ANSI/ANS-16.1 protocol which is comparable with values obtained for tank closure grouts using a dilute salt solution. The leaching results show that, in the presence of concentrated salt solutions such as those that will be processed at the Saltstone Production Facility, blast furnace slag can effectively reduce pertechnetate to the immobile +4 oxidation state. Leaching tests were also initiated to determine the degree of immobilization of selenium in the Saltstone waste form. Results were obtained for the upper bound of projected selenium concentration ({approx}5 x 10{sup -3} M) in the salt solution that will be treated at Saltstone. The ANSI/ANS 16.1 leaching tests provided a value for the effective

  15. Mechanical Properties of Graphene Nanoplatelet Carbon Fiber Epoxy Hybrid Composites: Multiscale Modeling and Experiments

    NASA Technical Reports Server (NTRS)

    Hadden, Cameron M.; Klimek-McDonald, Danielle R.; Pineda, Evan J.; King, Julie A.; Reichanadter, Alex M.; Miskioglu, Ibrahim; Gowtham, S.; Odegard, Gregory M.

    2015-01-01

    Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite, while the effect on the axial properties is shown to be insignificant.

  16. Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

    NASA Astrophysics Data System (ADS)

    Vijaykumar, Adithya; Ouldridge, Thomas E.; ten Wolde, Pieter Rein; Bolhuis, Peter G.

    2017-03-01

    The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we extend this multiscale MD-GFRD approach to include the orientational dynamics that is crucial to describe the anisotropic interactions often prevalent in biomolecular systems. We present the novel algorithm focusing on Brownian dynamics only, although the methodology is generic. We illustrate the novel algorithm using a simple patchy particle model. After validation of the algorithm, we discuss its performance. The rotational Brownian dynamics MD-GFRD multiscale method will open up the possibility for large scale simulations of protein signalling networks.

  17. Geometric diffusions as a tool for harmonic analysis and structure definition of data: multiscale methods.

    PubMed

    Coifman, R R; Lafon, S; Lee, A B; Maggioni, M; Nadler, B; Warner, F; Zucker, S W

    2005-05-24

    In the companion article, a framework for structural multiscale geometric organization of subsets of R(n) and of graphs was introduced. Here, diffusion semigroups are used to generate multiscale analyses in order to organize and represent complex structures. We emphasize the multiscale nature of these problems and build scaling functions of Markov matrices (describing local transitions) that lead to macroscopic descriptions at different scales. The process of iterating or diffusing the Markov matrix is seen as a generalization of some aspects of the Newtonian paradigm, in which local infinitesimal transitions of a system lead to global macroscopic descriptions by integration. This article deals with the construction of fast-order N algorithms for data representation and for homogenization of heterogeneous structures.

  18. Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments

    NASA Technical Reports Server (NTRS)

    Hadden, C. M.; Klimek-McDonald, D. R.; Pineda, E. J.; King, J. A.; Reichanadter, A. M.; Miskioglu, I.; Gowtham, S.; Odegard, G. M.

    2015-01-01

    Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite while the effect on the axial properties is shown to be insignificant.

  19. Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments

    NASA Technical Reports Server (NTRS)

    Hadden, C. M.; Klimek-McDonald, D. R.; Pineda, E. J.; King, J. A.; Reichanadter, A. M.; Miskioglu, I.; Gowtham, S.; Odegard, G. M.

    2015-01-01

    Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite, while the effect on the axial properties is shown to be insignificant.

  20. Report of the proceedings of the Colloquium and Workshop on Multiscale Coupled Modeling

    NASA Technical Reports Server (NTRS)

    Koch, Steven E. (Editor)

    1993-01-01

    The Colloquium and Workshop on Multiscale Coupled Modeling was held for the purpose of addressing modeling issues of importance to planning for the Cooperative Multiscale Experiment (CME). The colloquium presentations attempted to assess the current ability of numerical models to accurately simulate the development and evolution of mesoscale cloud and precipitation systems and their cycling of water substance, energy, and trace species. The primary purpose of the workshop was to make specific recommendations for the improvement of mesoscale models prior to the CME, their coupling with cloud, cumulus ensemble, hydrology, air chemistry models, and the observational requirements to initialize and verify these models.

  1. Improved Detection System Description and New Method for Accurate Calibration of Micro-Channel Plate Based Instruments and Its Use in the Fast Plasma Investigation on NASA's Magnetospheric MultiScale Mission

    NASA Technical Reports Server (NTRS)

    Gliese, U.; Avanov, L. A.; Barrie, A. C.; Kujawski, J. T.; Mariano, A. J.; Tucker, C. J.; Chornay, D. J.; Cao, N. T.; Gershman, D. J.; Dorelli, J. C.; Zeuch, M. A.; Pollock, C. J.; Jacques, A. D.

    2015-01-01

    The Fast Plasma Investigation (FPI) on NASAs Magnetospheric MultiScale (MMS) mission employs 16 Dual Electron Spectrometers (DESs) and 16 Dual Ion Spectrometers (DISs) with 4 of each type on each of 4 spacecraft to enable fast (30 ms for electrons; 150 ms for ions) and spatially differentiated measurements of the full 3D particle velocity distributions. This approach presents a new and challenging aspect to the calibration and operation of these instruments on ground and in flight. The response uniformity, the reliability of their calibration and the approach to handling any temporal evolution of these calibrated characteristics all assume enhanced importance in this application, where we attempt to understand the meaning of particle distributions within the ion and electron diffusion regions of magnetically reconnecting plasmas. Traditionally, the micro-channel plate (MCP) based detection systems for electrostatic particle spectrometers have been calibrated using the plateau curve technique. In this, a fixed detection threshold is set. The detection system count rate is then measured as a function of MCP voltage to determine the MCP voltage that ensures the count rate has reached a constant value independent of further variation in the MCP voltage. This is achieved when most of the MCP pulse height distribution (PHD) is located at higher values (larger pulses) than the detection system discrimination threshold. This method is adequate in single-channel detection systems and in multi-channel detection systems with very low crosstalk between channels. However, in dense multi-channel systems, it can be inadequate. Furthermore, it fails to fully describe the behavior of the detection system and individually characterize each of its fundamental parameters. To improve this situation, we have developed a detailed phenomenological description of the detection system, its behavior and its signal, crosstalk and noise sources. Based on this, we have devised a new detection

  2. Multiscale Modeling of Hematologic Disorders

    SciTech Connect

    Fedosov, Dmitry A.; Pivkin, Igor; Pan, Wenxiao; Dao, Ming; Caswell, Bruce; Karniadakis, George E.

    2012-01-28

    Parasitic infectious diseases and other hereditary hematologic disorders are often associated with major changes in the shape and viscoelastic properties of red blood cells (RBCs). Such changes can disrupt blood flow and even brain perfusion, as in the case of cerebral malaria. Modeling of these hematologic disorders requires a seamless multiscale approach, where blood cells and blood flow in the entire arterial tree are represented accurately using physiologically consistent parameters. In this chapter, we present a computational methodology based on dissipative particle dynamics (DPD) which models RBCs as well as whole blood in health and disease. DPD is a Lagrangian method that can be derived from systematic coarse-graining of molecular dynamics but can scale efficiently up to small arteries and can also be used to model RBCs down to spectrin level. To this end, we present two complementary mathematical models for RBCs and describe a systematic procedure on extracting the relevant input parameters from optical tweezers and microfluidic experiments for single RBCs. We then use these validated RBC models to predict the behavior of whole healthy blood and compare with experimental results. The same procedure is applied to modeling malaria, and results for infected single RBCs and whole blood are presented.

  3. MULTISCALE DISCRETIZATION OF SHAPE CONTOURS