Multiscale modeling of lithium ion batteries: thermal aspects

PubMed Central

Zausch, Jochen

2015-01-01

Summary The thermal behavior of lithium ion batteries has a huge impact on their lifetime and the initiation of degradation processes. The development of hot spots or large local overpotentials leading, e.g., to lithium metal deposition depends on material properties as well as on the nano- und microstructure of the electrodes. In recent years a theoretical structure emerges, which opens the possibility to establish a systematic modeling strategy from atomistic to continuum scale to capture and couple the relevant phenomena on each scale. We outline the building blocks for such a systematic approach and discuss in detail a rigorous approach for the continuum scale based on rational thermodynamics and homogenization theories. Our focus is on the development of a systematic thermodynamically consistent theory for thermal phenomena in batteries at the microstructure scale and at the cell scale. We discuss the importance of carefully defining the continuum fields for being able to compare seemingly different phenomenological theories and for obtaining rules to determine unknown parameters of the theory by experiments or lower-scale theories. The resulting continuum models for the microscopic and the cell scale are numerically solved in full 3D resolution. The complex very localized distributions of heat sources in a microstructure of a battery and the problems of mapping these localized sources on an averaged porous electrode model are discussed by comparing the detailed 3D microstructure-resolved simulations of the heat distribution with the result of the upscaled porous electrode model. It is shown, that not all heat sources that exist on the microstructure scale are represented in the averaged theory due to subtle cancellation effects of interface and bulk heat sources. Nevertheless, we find that in special cases the averaged thermal behavior can be captured very well by porous electrode theory. PMID:25977870

Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities

PubMed Central

Bardhan, Jaydeep P.

2014-01-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics. PMID:25505358

Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities.

PubMed

Bardhan, Jaydeep P

2013-12-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

Gradient models in molecular biophysics: progress, challenges, opportunities

NASA Astrophysics Data System (ADS)

Bardhan, Jaydeep P.

2013-12-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g., molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding nonlocal dielectric response. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain, and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost 40 years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The review concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

Pore-scale and continuum simulations of solute transport micromodel benchmark experiments

DOE PAGES

Oostrom, M.; Mehmani, Y.; Romero-Gomez, P.; ...

2014-06-18

Four sets of nonreactive solute transport experiments were conducted with micromodels. Three experiments with one variable, i.e., flow velocity, grain diameter, pore-aspect ratio, and flow-focusing heterogeneity were in each set. The data sets were offered to pore-scale modeling groups to test their numerical simulators. Each set consisted of two learning experiments, for which our results were made available, and one challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the transverse dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing,more » and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice Boltzmann (LB) approach, and one used a computational fluid dynamics (CFD) technique. Furthermore, we used the learning experiments, by the PN models, to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used the learning experiments to appropriately discretize the spatial grid representations. For the continuum modeling, the required dispersivity input values were estimated based on published nonlinear relations between transverse dispersion coefficients and Peclet number. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values, resulting in reduced dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models, which account for the micromodel geometry and underlying flow and transport physics, needed up to several days on supercomputers to resolve the more complex problems.« less

Comparing a discrete and continuum model of the intestinal crypt

PubMed Central

Murray, Philip J.; Walter, Alex; Fletcher, Alex G.; Edwards, Carina M.; Tindall, Marcus J.; Maini, Philip K.

2011-01-01

The integration of processes at different scales is a key problem in the modelling of cell populations. Owing to increased computational resources and the accumulation of data at the cellular and subcellular scales, the use of discrete, cell-level models, which are typically solved using numerical simulations, has become prominent. One of the merits of this approach is that important biological factors, such as cell heterogeneity and noise, can be easily incorporated. However, it can be difficult to efficiently draw generalisations from the simulation results, as, often, many simulation runs are required to investigate model behaviour in typically large parameter spaces. In some cases, discrete cell-level models can be coarse-grained, yielding continuum models whose analysis can lead to the development of insight into the underlying simulations. In this paper we apply such an approach to the case of a discrete model of cell dynamics in the intestinal crypt. An analysis of the resulting continuum model demonstrates that there is a limited region of parameter space within which steady-state (and hence biologically realistic) solutions exist. Continuum model predictions show good agreement with corresponding results from the underlying simulations and experimental data taken from murine intestinal crypts. PMID:21411869

A mesoscopic bridging scale method for fluids and coupling dissipative particle dynamics with continuum finite element method

PubMed Central

Kojic, Milos; Filipovic, Nenad; Tsuda, Akira

2012-01-01

A multiscale procedure to couple a mesoscale discrete particle model and a macroscale continuum model of incompressible fluid flow is proposed in this study. We call this procedure the mesoscopic bridging scale (MBS) method since it is developed on the basis of the bridging scale method for coupling molecular dynamics and finite element models [G.J. Wagner, W.K. Liu, Coupling of atomistic and continuum simulations using a bridging scale decomposition, J. Comput. Phys. 190 (2003) 249–274]. We derive the governing equations of the MBS method and show that the differential equations of motion of the mesoscale discrete particle model and finite element (FE) model are only coupled through the force terms. Based on this coupling, we express the finite element equations which rely on the Navier–Stokes and continuity equations, in a way that the internal nodal FE forces are evaluated using viscous stresses from the mesoscale model. The dissipative particle dynamics (DPD) method for the discrete particle mesoscale model is employed. The entire fluid domain is divided into a local domain and a global domain. Fluid flow in the local domain is modeled with both DPD and FE method, while fluid flow in the global domain is modeled by the FE method only. The MBS method is suitable for modeling complex (colloidal) fluid flows, where continuum methods are sufficiently accurate only in the large fluid domain, while small, local regions of particular interest require detailed modeling by mesoscopic discrete particles. Solved examples – simple Poiseuille and driven cavity flows illustrate the applicability of the proposed MBS method. PMID:23814322

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

NASA Astrophysics Data System (ADS)

Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott

2017-12-01

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely resolved (e.g., molecular dynamics) and coarse-grained (e.g., continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 084115 (2016)], simulated using a particle-based continuum method known as smoothed dissipative particle dynamics. An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.

Applicability of the Continuum-Shell Theories to the Mechanics of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Harik, V. M.; Gates, T. S.; Nemeth, M. P.

2002-01-01

Validity of the assumptions relating the applicability of continuum shell theories to the global mechanical behavior of carbon nanotubes is examined. The present study focuses on providing a basis that can be used to qualitatively assess the appropriateness of continuum-shell models for nanotubes. To address the effect of nanotube structure on their deformation, all nanotube geometries are divided into four major classes that require distinct models. Criteria for the applicability of continuum models are presented. The key parameters that control the buckling strains and deformation modes of these classes of nanotubes are determined. In an analogy with continuum mechanics, mechanical laws of geometric similitude are presented. A parametric map is constructed for a variety of nanotube geometries as a guide for the applicability of different models. The continuum assumptions made in representing a nanotube as a homogeneous thin shell are analyzed to identify possible limitations of applying shell theories and using their bifurcation-buckling equations at the nano-scale.

Reply to 'Comments on upscaling geochemical reaction rates usingpore-scale network modeling' by Peter C. Lichtner and Qinjun Kang

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

Li, Li; Peters, Catherine A.; Celia, Michael A.

2006-05-03

Our paper "Upscaling geochemical reaction rates usingpore-scale network modeling" presents a novel application of pore-scalenetwork modeling to upscale mineral dissolution and precipitationreaction rates from the pore scale to the continuum scale, anddemonstrates the methodology by analyzing the scaling behavior ofanorthite and kaolinite reaction kinetics under conditions related to CO2sequestration. We conclude that under highly acidic conditions relevantto CO2 sequestration, the traditional continuum-based methodology may notcapture the spatial variation in concentrations from pore to pore, andscaling tools may be important in correctly modeling reactive transportprocesses in such systems. This work addresses the important butdifficult question of scaling mineral dissolution and precipitationreactionmore » kinetics, which is often ignored in fields such as geochemistry,water resources, and contaminant hydrology. Although scaling of physicalprocesses has been studied for almost three decades, very few studieshave examined the scaling issues related to chemical processes, despitetheir importance in governing the transport and fate of contaminants insubsurface systems.« less

Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

NASA Astrophysics Data System (ADS)

Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kibaek

2017-01-01

We describe the ignition of an explosive crystal of gamma-phase RDX due to a thermal hot spot with reactive molecular dynamics (RMD), with first-principles trained, reactive force field based molecular potentials that represents an extremely complex reaction network. The RMD simulation is analyzed by sorting molecular product fragments into high and low molecular weight groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation has a single temperature and stress state for the mixture. The continuum simulation that mirrors the atomistic simulation allows us to study the atomistic simulation in the familiar physical chemistry framework and provides an essential, continuum/atomistic link.

Filters for Improvement of Multiscale Data from Atomistic Simulations

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

Gardner, David J.; Reynolds, Daniel R.

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

Filters for Improvement of Multiscale Data from Atomistic Simulations

DOE PAGES

Gardner, David J.; Reynolds, Daniel R.

2017-01-05

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

DOE PAGES

Petsev, Nikolai Dimitrov; Leal, L. Gary; Shell, M. Scott

2017-12-21

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulatedmore » using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.« less

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

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

Petsev, Nikolai Dimitrov; Leal, L. Gary; Shell, M. Scott

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulatedmore » using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.« less

Mechanics of low-dimensional carbon nanostructures: Atomistic, continuum, and multi-scale approaches

NASA Astrophysics Data System (ADS)

Mahdavi, Arash

A new multiscale modeling technique called the Consistent Atomic-scale Finite Element (CAFE) method is introduced. Unlike traditional approaches for linking the atomic structure to its equivalent continuum, this method directly connects the atomic degrees of freedom to a reduced set of finite element degrees of freedom without passing through an intermediate homogenized continuum. As a result, there is no need to introduce stress and strain measures at the atomic level. The Tersoff-Brenner interatomic potential is used to calculate the consistent tangent stiffness matrix of the structure. In this finite element formulation, all local and non-local interactions between carbon atoms are taken into account using overlapping finite elements. In addition, a consistent hierarchical finite element modeling technique is developed for adaptively coarsening and refining the mesh over different parts of the model. This process is consistent with the underlying atomic structure and, by refining the mesh to the scale of atomic spacing, molecular dynamic results can be recovered. This method is valid across the scales and can be used to concurrently model atomistic and continuum phenomena so, in contrast with most other multi-scale methods, there is no need to introduce artificial boundaries for coupling atomistic and continuum regions. Effect of the length scale of the nanostructure is also included in the model by building the hierarchy of elements from bottom up using a finite size atom cluster as the building block. To be consistent with the bravais multi-lattice structure of sp2-bonded carbon, two independent displacement fields are used for reducing the order of the model. Sparse structure of the stiffness matrix of these nanostructures is exploited to reduce the memory requirement and to speed up the formation of the system matrices and solution of the equilibrium equations. Applicability of the method is shown with several examples of the nonlinear mechanics of carbon nanotubes and carbon nanocones subject to different loadings and boundary conditions. This finite element technique is also used to study the natural frequencies of low-dimensional carbon nanostructures and comparing the results with those of a homogenized isotropic continuum shell. Conclusion is that, replacing the atomic lattice with an isotropic continuum shell for a graphene sheet does not significantly affect the vibration frequencies while in the case of carbon nanotubes and carbon nanocones there is a significant difference between the natural frequencies of the atomistic model and its continuum counterpart. In the case of the carbon nanotube, continuum model successfully captures the beam bending vibration modes while overestimating frequencies of the modes in which the cross-section undergoes significant deformation. Furthermore, in the case of carbon nanotubes, the continuum shell exhibits a torsional mode which appears to be an artifact resulting from the small nominal thickness typically used in the continuum shell approximation of these nanostructures. Results of this study indicate that isotropic continuum shell models, while simple and useful in static analysis, cannot accurately predict the vibration frequencies of these nanostructures. We have studied the bistable nature of single-walled carbon nanotubes by investigating the change in the tube's energy as it is compressed between flat rigid indenters of various widths. Assuming the nanotube deformed uniformly along its length and modeling the cross-section as an inextensible, non-linear beam we found that tubes with a radius greater than 12 A are bistable and that tubes with a radius greater than 25 A have a lower energy in the collapsed state than in the inflated state. The difference in energy between the collapsed and inflated states decreases nearly linearly with increasing tube radius. While the inflated state remains stable for tubes of all diameters, the energy barrier keeping the tube from collapsing approaches zero as the tube radius increases. We also demonstrate why collapse with a wide indenter may be difficult to observe in narrow tubes. A reduced-order model is developed for the dynamics of the carbon nanotube atomic force microscope probes. Bending behavior of the nanotube probe is modeled using Euler's elastica. A nonlinear moment-curvature relationship is implemeneted to account for the ovalization of the cross section of the nanotube during bending. Van der Waal forces acting between tube and the substrate is integrated over the surface of the tube and used as distributed follower forces acting on the equivalent elastica. Approximating the behavior of the nanotube with an elastica proved to be a very effiecient technique for modeling these nanostructures.

Adaptive Multiscale Modeling of Geochemical Impacts on Fracture Evolution

NASA Astrophysics Data System (ADS)

Molins, S.; Trebotich, D.; Steefel, C. I.; Deng, H.

2016-12-01

Understanding fracture evolution is essential for many subsurface energy applications, including subsurface storage, shale gas production, fracking, CO2 sequestration, and geothermal energy extraction. Geochemical processes in particular play a significant role in the evolution of fractures through dissolution-driven widening, fines migration, and/or fracture sealing due to precipitation. One obstacle to understanding and exploiting geochemical fracture evolution is that it is a multiscale process. However, current geochemical modeling of fractures cannot capture this multi-scale nature of geochemical and mechanical impacts on fracture evolution, and is limited to either a continuum or pore-scale representation. Conventional continuum-scale models treat fractures as preferential flow paths, with their permeability evolving as a function (often, a cubic law) of the fracture aperture. This approach has the limitation that it oversimplifies flow within the fracture in its omission of pore scale effects while also assuming well-mixed conditions. More recently, pore-scale models along with advanced characterization techniques have allowed for accurate simulations of flow and reactive transport within the pore space (Molins et al., 2014, 2015). However, these models, even with high performance computing, are currently limited in their ability to treat tractable domain sizes (Steefel et al., 2013). Thus, there is a critical need to develop an adaptive modeling capability that can account for separate properties and processes, emergent and otherwise, in the fracture and the rock matrix at different spatial scales. Here we present an adaptive modeling capability that treats geochemical impacts on fracture evolution within a single multiscale framework. Model development makes use of the high performance simulation capability, Chombo-Crunch, leveraged by high resolution characterization and experiments. The modeling framework is based on the adaptive capability in Chombo which not only enables mesh refinement, but also refinement of the model-pore scale or continuum Darcy scale-in a dynamic way such that the appropriate model is used only when and where it is needed. Explicit flux matching provides coupling betwen the scales.

Constitutive Modeling of Nanotube-Reinforced Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Gates, T. S.; Wise, K. E.; Park, C.; Siochi, E. J.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

In this study, a technique is presented for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Because the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties can no longer be determined through traditional micromechanical approaches that are formulated by using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube lengths, concentrations, and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyimide composite systems.

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

NASA Technical Reports Server (NTRS)

Johnson, Scott; Walton, Otis; Settgast, Randolph

2013-01-01

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

What Actually Happens When Granular Materials Deform Under Shear: A Look Within

NASA Astrophysics Data System (ADS)

Viggiani, C.

2012-12-01

We all know that geomaterials (soil and rock) are composed of particles. However, when dealing with them, we often use continuum models, which ignore particles and make use of abstract variables such stress and strain. Continuum mechanics is the classical tool that geotechnical engineers have always used for their everyday calculations: estimating settlements of an embankment, the deformation of a sheet pile wall, the stability of a dam or a foundation, etc. History tells us that, in general, this works fine. While we are happily ignoring particles, they will at times come back to haunt us. This happens when deformation is localized in regions so small that the detail of the soil's (or rock's) particular structure cannot safely be ignored. Failure is the perfect example of this. Researchers in geomechanics (and more generally in solid mechanics) have long since known that all classical continuum models typically break down when trying to model failure. All sorts of numerical troubles ensue - all of them pointing to a fundamental deficiency of the model: the lack of microstructure. N.B.: the term microstructure doesn't prescribe a dimension (e.g., microns), but rather a scale - the scale of the mechanisms responsible for failure. A possible remedy to this deficiency is represented by the so-called "double scale" models, in which the small scale (the microstructure) is explicitly taken into account. Typically, two numerical problems are defined and solved - one at the large (continuum) scale, and the other at the small scale. This sort of approach requires a link between the two scales, to complete the picture. Imagine we are solving at the small scale a simulation of an assembly of a few grains, for example using the Discrete Element Method, whose results are in turn fed back to the large scale Finite Element simulation. The key feature of a double scale model is that one can inject the relevant physics at the appropriate scale. The success of such a model crucially depends on the quality of the physics one injects: ideally, this comes directly from experiments. In Grenoble, this is what we do, combining various advanced experimental techniques. We are able to image, in three dimensions and at small scales, the deformation processes accompanying failure in geomaterials. This allows us to understand these processes and subsequently to define models at a pertinently small scale. I will present a few examples of the kind of experimental results which could inform a micro scale model. X-ray micro tomography imaging is the key measurement tool. This is used during loading, providing complete 3D images of a sand specimen at several stages throughout a triaxial compression test. Images from x-rays are then analyzed either in a continuum sense (using 3D Digital Image Correlation) or looking at the individual particle kinematics (Particle Tracking). I will show some of our most recent results, in which individual sand grains are followed with a technique combining very recent developments in image correlation and particle tracking. These advanced techniques offer us a look at what actually happens when a granular material deforms and eventually fails.

PT-symmetry breaking with divergent potentials: Lattice and continuum cases

NASA Astrophysics Data System (ADS)

Joglekar, Yogesh N.; Scott, Derek D.; Saxena, Avadh

2014-09-01

We investigate the parity- and time-reversal (PT-) symmetry breaking in lattice models in the presence of long-ranged, non-Hermitian, PT-symmetric potentials that remain finite or become divergent in the continuum limit. By scaling analysis of the fragile PT threshold for an open finite lattice, we show that continuum loss-gain potentials Vα(x)∝i|x|αsgn(x) have a positive PT-breaking threshold for α >-2, and a zero threshold for α ≤-2. When α <0 localized states with complex (conjugate) energies in the continuum energy band occur at higher loss-gain strengths. We investigate the signatures of PT-symmetry breaking in coupled waveguides, and show that the emergence of localized states dramatically shortens the relevant time scale in the PT-symmetry broken region.

Modeling CO2 Storage in Fractured Reservoirs: Fracture-Matrix Interactions of Free-Phase and Dissolved CO2

NASA Astrophysics Data System (ADS)

Oldenburg, C. M.; Zhou, Q.; Birkholzer, J. T.

2017-12-01

The injection of supercritical CO2 (scCO2) in fractured reservoirs has been conducted at several storage sites. However, no site-specific dual-continuum modeling for fractured reservoirs has been reported and modeling studies have generally underestimated the fracture-matrix interactions. We developed a conceptual model for enhanced CO2 storage to take into account global scCO2 migration in the fracture continuum, local storage of scCO2 and dissolved CO2 (dsCO2) in the matrix continuum, and driving forces for scCO2 invasion and dsCO2 diffusion from fractures. High-resolution discrete fracture-matrix models were developed for a column of idealized matrix blocks bounded by vertical and horizontal fractures and for a km-scale fractured reservoir. The column-scale simulation results show that equilibrium storage efficiency strongly depends on matrix entry capillary pressure and matrix-matrix connectivity while the time scale to reach equilibrium is sensitive to fracture spacing and matrix flow properties. The reservoir-scale modeling results shows that the preferential migration of scCO2 through fractures is coupled with bulk storage in the rock matrix that in turn retards the fracture scCO2 plume. We also developed unified-form diffusive flux equations to account for dsCO2 storage in brine-filled matrix blocks and found solubility trapping is significant in fractured reservoirs with low-permeability matrix.

Modeling the elastic energy of alloys: Potential pitfalls of continuum treatments.

PubMed

Baskaran, Arvind; Ratsch, Christian; Smereka, Peter

2015-12-01

Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density-functional calculations. The Keating model is a simplified atomistic formulation based on modeling elastic interactions of a binary alloy with harmonic springs whose equilibrium length is species dependent. It is demonstrated that the continuum limit for the strain field are the usual equations of linear elasticity for alloys and that they correctly capture the coarse-grained behavior of the displacement field. In addition, it is established that Euler-Lagrange equation of the continuum limit of the elastic energy will yield the same strain field equation. This is the same energy functional that is often used to model elastic effects in binary alloys. However, a direct calculation of the elastic energy atomistic model reveals that the continuum expression for the elastic energy is both qualitatively and quantitatively incorrect. This is because it does not take atomistic scale compositional nonuniformity into account. Importantly, this result also shows that finely mixed alloys tend to have more elastic energy than segregated systems, which is the exact opposite of predictions made by some continuum theories. It is also shown that for strained thin films the traditionally used effective misfit for alloys systematically underestimate the strain energy. In some models, this drawback is handled by including an elastic contribution to the enthalpy of mixing, which is characterized in terms of the continuum concentration. The direct calculation of the atomistic model reveals that this approach suffers serious difficulties. It is demonstrated that elastic contribution to the enthalpy of mixing is nonisotropic and scale dependent. It is also shown that such effects are present in density-functional theory calculations for the Si-Ge system. This work demonstrates that it is critical to include the microscopic arrangements in any elastic model to achieve even qualitatively correct behavior.

Quasi-Continuum Reduction of Field Theories: A Route to Seamlessly Bridge Quantum and Atomistic Length-Scales with Continuum

DTIC Science & Technology

2016-04-01

AFRL-AFOSR-VA-TR-2016-0145 Quasi-continuum reduction of field theories: A route to seamlessly bridge quantum and atomistic length-scales with...field theories: A route to seamlessly bridge quantum and atomistic length-scales with continuum Principal Investigator: Vikram Gavini Department of...calculations on tens of thousands of atoms, and enable continuing efforts towards a seamless bridging of the quantum and continuum length-scales

Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media.

PubMed

Bourg, Ian C; Sposito, Garrison

2010-03-15

In this paper, we address the manner in which the continuum-scale diffusive properties of smectite-rich porous media arise from their molecular- and pore-scale features. Our starting point is a successful model of the continuum-scale apparent diffusion coefficient for water tracers and cations, which decomposes it as a sum of pore-scale terms describing diffusion in macropore and interlayer "compartments." We then apply molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients D(interlayer) of water tracers and representative cations (Na(+), Cs(+), Sr(2+)) in Na-smectite interlayers. We find that a remarkably simple expression relates D(interlayer) to the pore-scale parameter δ(nanopore) ≤ 1, a constrictivity factor that accounts for the lower mobility in interlayers as compared to macropores: δ(nanopore) = D(interlayer)/D(0), where D(0) is the diffusion coefficient in bulk liquid water. Using this scaling expression, we can accurately predict the apparent diffusion coefficients of tracers H(2)0, Na(+), Sr(2+), and Cs(+) in compacted Na-smectite-rich materials.

Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms

PubMed Central

Wagoner, Jason A.; Baker, Nathan A.

2006-01-01

Continuum solvation models provide appealing alternatives to explicit solvent methods because of their ability to reproduce solvation effects while alleviating the need for expensive sampling. Our previous work has demonstrated that Poisson-Boltzmann methods are capable of faithfully reproducing polar explicit solvent forces for dilute protein systems; however, the popular solvent-accessible surface area model was shown to be incapable of accurately describing nonpolar solvation forces at atomic-length scales. Therefore, alternate continuum methods are needed to reproduce nonpolar interactions at the atomic scale. In the present work, we address this issue by supplementing the solvent-accessible surface area model with additional volume and dispersion integral terms suggested by scaled particle models and Weeks–Chandler–Andersen theory, respectively. This more complete nonpolar implicit solvent model shows very good agreement with explicit solvent results and suggests that, although often overlooked, the inclusion of appropriate dispersion and volume terms are essential for an accurate implicit solvent description of atomic-scale nonpolar forces. PMID:16709675

Influence of spatial variation of phenomenological parameters on the modeling of boundary conditions for flows with dynamic wetting

NASA Astrophysics Data System (ADS)

Hizumi, Yuka; Omori, Takeshi; Yamaguchi, Yasutaka; Kajisima, Takeo

2014-11-01

For reliable prediction of multiphase flows in micro- and nano-scales, continuum models are expected to account for small scale physics near the contact line (CL) region. Some existing works (for example the series of papers by the group of Qian and Ren) have been successful in deriving continuum models and corresponding boundary conditions which reproduce well the molecular dynamics (MD) simulation results. Their studies, however, did not fully address the issue of adsorption layer especially in the CL region, and it is still not clear if general conclusion can be deduced from their results. In the present study we investigate in detail the local viscosity and the corresponding stress tensor formulation in the solid-liquid interface and in the CL region of immiscible two-phase Couette flows by means of MD simulation. The application limit of the generalized Navier boundary condition and the continuum model with uniform viscosity is addressed by systematic coarse-graining of sampling bins.

Understanding the shock and detonation response of high explosives at the continuum and meso scales

NASA Astrophysics Data System (ADS)

Handley, C. A.; Lambourn, B. D.; Whitworth, N. J.; James, H. R.; Belfield, W. J.

2018-03-01

The shock and detonation response of high explosives has been an active research topic for more than a century. In recent years, high quality data from experiments using embedded gauges and other diagnostic techniques have inspired the development of a range of new high-fidelity computer models for explosives. The experiments and models have led to new insights, both at the continuum scale applicable to most shock and detonation experiments, and at the mesoscale relevant to hotspots and burning within explosive microstructures. This article reviews the continuum and mesoscale models, and their application to explosive phenomena, gaining insights to aid future model development and improved understanding of the physics of shock initiation and detonation propagation. In particular, it is argued that "desensitization" and the effect of porosity on high explosives can both be explained by the combined effect of thermodynamics and hydrodynamics, rather than the traditional hotspot-based explanations linked to pressure-dependent reaction rates.

The significance of turbulent flow representation in single-continuum models

USGS Publications Warehouse

Reimann, T.; Rehrl, C.; Shoemaker, W.B.; Geyer, T.; Birk, S.

2011-01-01

Karst aquifers exhibit highly conductive features caused from rock dissolution processes. Flow within these structures can become turbulent and therefore can be expressed by nonlinear gradient functions. One way to account for these effects is by coupling a continuum model with a conduit network. Alternatively, turbulent flow can be considered by adapting the hydraulic conductivity within the continuum model. Consequently, the significance of turbulent flow on the dynamic behavior of karst springs is investigated by an enhanced single-continuum model that results in conduit-type flow in continuum cells (CTFC). The single-continuum approach CTFC represents laminar and turbulent flow as well as more complex hybrid models that require additional programming and numerical efforts. A parameter study is conducted to investigate the effects of turbulent flow on the response of karst springs to recharge events using the new CTFC approach, existing hybrid models, and MODFLOW-2005. Results reflect the importance of representing (1) turbulent flow in karst conduits and (2) the exchange between conduits and continuum cells. More specifically, laminar models overestimate maximum spring discharge and underestimate hydraulic gradients within the conduit. It follows that aquifer properties inferred from spring hydrographs are potentially impaired by ignoring flow effects due to turbulence. The exchange factor used for hybrid models is necessary to account for the scale dependency between hydraulic properties of the matrix continuum and conduits. This functionality, which is not included in CTFC, can be mimicked by appropriate use of the Horizontal Flow Barrier package for MODFLOW. Copyright 2011 by the American Geophysical Union.

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

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

Savara, Aditya Ashi; Daw, C. Stuart; Xiong, Qingang

We propose a wavelet-based scheme that encodes the essential dynamics of discrete microscale surface reactions in a form that can be coupled with continuum macroscale flow simulations with high computational efficiency. This makes it possible to simulate the dynamic behavior of reactor-scale heterogeneous catalysis without requiring detailed concurrent simulations at both the surface and continuum scales using different models. Our scheme is based on the application of wavelet-based surrogate time series that encodes the essential temporal and/or spatial fine-scale dynamics at the catalyst surface. The encoded dynamics are then used to generate statistically equivalent, randomized surrogate time series, which canmore » be linked to the continuum scale simulation. As a result, we illustrate an application of this approach using two different kinetic Monte Carlo simulations with different characteristic behaviors typical for heterogeneous chemical reactions.« less

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

DOE PAGES

Savara, Aditya Ashi; Daw, C. Stuart; Xiong, Qingang; ...

2016-01-28

We propose a wavelet-based scheme that encodes the essential dynamics of discrete microscale surface reactions in a form that can be coupled with continuum macroscale flow simulations with high computational efficiency. This makes it possible to simulate the dynamic behavior of reactor-scale heterogeneous catalysis without requiring detailed concurrent simulations at both the surface and continuum scales using different models. Our scheme is based on the application of wavelet-based surrogate time series that encodes the essential temporal and/or spatial fine-scale dynamics at the catalyst surface. The encoded dynamics are then used to generate statistically equivalent, randomized surrogate time series, which canmore » be linked to the continuum scale simulation. As a result, we illustrate an application of this approach using two different kinetic Monte Carlo simulations with different characteristic behaviors typical for heterogeneous chemical reactions.« less

A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation.

PubMed

Xiao, Li; Cai, Qin; Li, Zhilin; Zhao, Hongkai; Luo, Ray

2014-11-25

A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary for coupling the two mechanics and develop a 3D numerical algorithm to simulate the solvent fluid via the Navier-Stokes equation. The numerical algorithm was validated with multiple test cases. The validation shows that the algorithm is effective and stable, with observed accuracy consistent with our design.

Parameterisation of multi-scale continuum perfusion models from discrete vascular networks.

PubMed

Hyde, Eoin R; Michler, Christian; Lee, Jack; Cookson, Andrew N; Chabiniok, Radek; Nordsletten, David A; Smith, Nicolas P

2013-05-01

Experimental data and advanced imaging techniques are increasingly enabling the extraction of detailed vascular anatomy from biological tissues. Incorporation of anatomical data within perfusion models is non-trivial, due to heterogeneous vessel density and disparate radii scales. Furthermore, previous idealised networks have assumed a spatially repeating motif or periodic canonical cell, thereby allowing for a flow solution via homogenisation. However, such periodicity is not observed throughout anatomical networks. In this study, we apply various spatial averaging methods to discrete vascular geometries in order to parameterise a continuum model of perfusion. Specifically, a multi-compartment Darcy model was used to provide vascular scale separation for the fluid flow. Permeability tensor fields were derived from both synthetic and anatomically realistic networks using (1) porosity-scaled isotropic, (2) Huyghe and Van Campen, and (3) projected-PCA methods. The Darcy pressure fields were compared via a root-mean-square error metric to an averaged Poiseuille pressure solution over the same domain. The method of Huyghe and Van Campen performed better than the other two methods in all simulations, even for relatively coarse networks. Furthermore, inter-compartment volumetric flux fields, determined using the spatially averaged discrete flux per unit pressure difference, were shown to be accurate across a range of pressure boundary conditions. This work justifies the application of continuum flow models to characterise perfusion resulting from flow in an underlying vascular network.

An Image-based Micro-continuum Pore-scale Model for Gas Transport in Organic-rich Shale

NASA Astrophysics Data System (ADS)

Guo, B.; Tchelepi, H.

2017-12-01

Gas production from unconventional source rocks, such as ultra-tight shales, has increased significantly over the past decade. However, due to the extremely small pores ( 1-100 nm) and the strong material heterogeneity, gas flow in shale is still not well understood and poses challenges for predictive field-scale simulations. In recent years, digital rock analysis has been applied to understand shale gas transport at the pore-scale. An issue with rock images (e.g. FIB-SEM, nano-/micro-CT images) is the so-called "cutoff length", i.e., pores and heterogeneities below the resolution cannot be resolved, which leads to two length scales (resolved features and unresolved sub-resolution features) that are challenging for flow simulations. Here we develop a micro-continuum model, modified from the classic Darcy-Brinkman-Stokes framework, that can naturally couple the resolved pores and the unresolved nano-porous regions. In the resolved pores, gas flow is modeled with Stokes equation. In the unresolved regions where the pore sizes are below the image resolution, we develop an apparent permeability model considering non-Darcy flow at the nanoscale including slip flow, Knudsen diffusion, adsorption/desorption, surface diffusion, and real gas effect. The end result is a micro-continuum pore-scale model that can simulate gas transport in 3D reconstructed shale images. The model has been implemented in the open-source simulation platform OpenFOAM. In this paper, we present case studies to demonstrate the applicability of the model, where we use 3D segmented FIB-SEM and nano-CT shale images that include four material constituents: organic matter, clay, granular mineral, and pore. In addition to the pore structure and the distribution of the material constituents, we populate the model with experimental measurements (e.g. size distribution of the sub-resolution pores from nitrogen adsorption) and parameters from the literature and identify the relative importance of different physics on gas production. Overall, the micro-continuum model provides a novel tool for digital rock analysis of organic-rich shale.

Pore-scale simulation of CO2-water-rock interactions

NASA Astrophysics Data System (ADS)

Deng, H.; Molins, S.; Steefel, C. I.; DePaolo, D. J.

2017-12-01

In Geologic Carbon Storage (GCS) systems, the migration of scCO2 versus CO2-acidifed brine ultimately determines the extent of mineral trapping and caprock integrity, i.e. the long-term storage efficiency and security. While continuum scale multiphase reactive transport models are valuable for large scale investigations, they typically (over-)simplify pore-scale dynamics and cannot capture local heterogeneities that may be important. Therefore, pore-scale models are needed in order to provide mechanistic understanding of how fine scale structural variations and heterogeneous processes influence the transport and geochemistry in the context of multiphase flow, and to inform parameterization of continuum scale modeling. In this study, we investigate the interplay of different processes at pore scale (e.g. diffusion, reactions, and multiphase flow) through the coupling of a well-developed multiphase flow simulator with a sophisticated reactive transport code. The objectives are to understand where brine displaced by scCO2 will reside in a rough pore/fracture, and how the CO2-water-rock interactions may affect the redistribution of different phases. In addition, the coupled code will provide a platform for model testing in pore-scale multiphase reactive transport problems.

Dynamics of basaltic glass dissolution - Capturing microscopic effects in continuum scale models

NASA Astrophysics Data System (ADS)

Aradóttir, E. S. P.; Sigfússon, B.; Sonnenthal, E. L.; Björnsson, G.; Jónsson, H.

2013-11-01

The method of 'multiple interacting continua' (MINC) was applied to include microscopic rate-limiting processes in continuum scale reactive transport models of basaltic glass dissolution. The MINC method involves dividing the system up to ambient fluid and grains, using a specific surface area to describe the interface between the two. The various grains and regions within grains can then be described by dividing them into continua separated by dividing surfaces. Millions of grains can thus be considered within the method without the need to explicity discretizing them. Four continua were used for describing a dissolving basaltic glass grain; the first one describes the ambient fluid around the grain, while the second, third and fourth continuum refer to a diffusive leached layer, the dissolving part of the grain and the inert part of the grain, respectively. The model was validated using the TOUGHREACT simulator and data from column flow through experiments of basaltic glass dissolution at low, neutral and high pH values. Successful reactive transport simulations of the experiments and overall adequate agreement between measured and simulated values provides validation that the MINC approach can be applied for incorporating microscopic effects in continuum scale basaltic glass dissolution models. Equivalent models can be used when simulating dissolution and alteration of other minerals. The study provides an example of how numerical modeling and experimental work can be combined to enhance understanding of mechanisms associated with basaltic glass dissolution. Column outlet concentrations indicated basaltic glass to dissolve stoichiometrically at pH 3. Predictive simulations with the developed MINC model indicated significant precipitation of secondary minerals within the column at neutral and high pH, explaining observed non-stoichiometric outlet concentrations at these pH levels. Clay, zeolite and hydroxide precipitation was predicted to be most abundant within the column.

EXAMINATION OF MODEL PREDICTIONS AT DIFFERENT HORIZONTAL GRID RESOLUTIONS

EPA Science Inventory

While fluctuations in meteorological and air quality variables occur on a continuum of spatial scales, the horizontal grid spacing of coupled meteorological and photochemical models sets a lower limit on the spatial scales that they can resolve. However, both computational costs ...

Homogenization of locally resonant acoustic metamaterials towards an emergent enriched continuum.

PubMed

Sridhar, A; Kouznetsova, V G; Geers, M G D

This contribution presents a novel homogenization technique for modeling heterogeneous materials with micro-inertia effects such as locally resonant acoustic metamaterials. Linear elastodynamics is used to model the micro and macro scale problems and an extended first order Computational Homogenization framework is used to establish the coupling. Craig Bampton Mode Synthesis is then applied to solve and eliminate the microscale problem, resulting in a compact closed form description of the microdynamics that accurately captures the Local Resonance phenomena. The resulting equations represent an enriched continuum in which additional kinematic degrees of freedom emerge to account for Local Resonance effects which would otherwise be absent in a classical continuum. Such an approach retains the accuracy and robustness offered by a standard Computational Homogenization implementation, whereby the problem and the computational time are reduced to the on-line solution of one scale only.

A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION

PubMed Central

Finch, Craig; Clarke, Thomas; Hickman, James J.

2012-01-01

Protein adsorption plays a significant role in biological phenomena such as cell-surface interactions and the coagulation of blood. Two-dimensional random sequential adsorption (RSA) models are widely used to model the adsorption of proteins on solid surfaces. Continuum equations have been developed so that the results of RSA simulations can be used to predict the kinetics of adsorption. Recently, Brownian dynamics simulations have become popular for modeling protein adsorption. In this work a continuum model was developed to allow the results from a Brownian dynamics simulation to be used as the boundary condition in a computational fluid dynamics (CFD) simulation. Brownian dynamics simulations were used to model the diffusive transport of hard-sphere particles in a liquid and the adsorption of the particles onto a solid surface. The configuration of the adsorbed particles was analyzed to quantify the chemical potential near the surface, which was found to be a function of the distance from the surface and the fractional surface coverage. The near-surface chemical potential was used to derive a continuum model of adsorption that incorporates the results from the Brownian dynamics simulations. The equations of the continuum model were discretized and coupled to a CFD simulation of diffusive transport to the surface. The kinetics of adsorption predicted by the continuum model closely matched the results from the Brownian dynamics simulation. This new model allows the results from mesoscale simulations to be incorporated into micro- or macro-scale CFD transport simulations of protein adsorption in practical devices. PMID:23729843

Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm

NASA Astrophysics Data System (ADS)

Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin

2017-12-01

The domain-decomposition (dd) paradigm, originally introduced for the conductor-like screening model, has been recently extended to the dielectric Polarizable Continuum Model (PCM), resulting in the ddPCM method. We present here a complete derivation of the analytical derivatives of the ddPCM energy with respect to the positions of the solute's atoms and discuss their efficient implementation. As it is the case for the energy, we observe a quadratic scaling, which is discussed and demonstrated with numerical tests.

A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation

PubMed Central

Xiao, Li; Cai, Qin; Li, Zhilin; Zhao, Hongkai; Luo, Ray

2014-01-01

A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary for coupling the two mechanics and develop a 3D numerical algorithm to simulate the solvent fluid via the Navier-Stokes equation. The numerical algorithm was validated with multiple test cases. The validation shows that the algorithm is effective and stable, with observed accuracy consistent with our design. PMID:25404761

Continuum Mean-Field Theories for Molecular Fluids, and Their Validity at the Nanoscale

NASA Astrophysics Data System (ADS)

Hanna, C. B.; Peyronel, F.; MacDougall, C.; Marangoni, A.; Pink, D. A.; AFMNet-NCE Collaboration

2011-03-01

We present a calculation of the physical properties of solid triglyceride particles dispersed in an oil phase, using atomic- scale molecular dynamics. Significant equilibrium density oscillations in the oil appear when the interparticle distance, d , becomes sufficiently small, with a global minimum in the free energy found at d ~ 1.4 nm. We compare the simulation values of the Hamaker coefficient with those of models which assume that the oil is a homogeneous continuum: (i) Lifshitz theory, (ii) the Fractal Model, and (iii) a Lennard-Jones 6-12 potential model. The last-named yields a minimum in the free energy at d ~ 0.26 nm. We conclude that, at the nanoscale, continuum Lifshitz theory and other continuum mean-field theories based on the assumption of homogeneous fluid density can lead to erroneous conclusions. CBH supported by NSF DMR-0906618. DAP supported by NSERC. This work supported by AFMNet-NCE.

Combined discrete particle and continuum model predicting solid-state fermentation in a drum fermentor.

PubMed

Schutyser, M A I; Briels, W J; Boom, R M; Rinzema, A

2004-05-20

The development of mathematical models facilitates industrial (large-scale) application of solid-state fermentation (SSF). In this study, a two-phase model of a drum fermentor is developed that consists of a discrete particle model (solid phase) and a continuum model (gas phase). The continuum model describes the distribution of air in the bed injected via an aeration pipe. The discrete particle model describes the solid phase. In previous work, mixing during SSF was predicted with the discrete particle model, although mixing simulations were not carried out in the current work. Heat and mass transfer between the two phases and biomass growth were implemented in the two-phase model. Validation experiments were conducted in a 28-dm3 drum fermentor. In this fermentor, sufficient aeration was provided to control the temperatures near the optimum value for growth during the first 45-50 hours. Several simulations were also conducted for different fermentor scales. Forced aeration via a single pipe in the drum fermentors did not provide homogeneous cooling in the substrate bed. Due to large temperature gradients, biomass yield decreased severely with increasing size of the fermentor. Improvement of air distribution would be required to avoid the need for frequent mixing events, during which growth is hampered. From these results, it was concluded that the two-phase model developed is a powerful tool to investigate design and scale-up of aerated (mixed) SSF fermentors. Copyright 2004 Wiley Periodicals, Inc.

THE BINARY BLACK HOLE MODEL FOR MRK 231 BITES THE DUST

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

Leighly, Karen M.; Terndrup, Donald M.; Gallagher, Sarah C.

2016-09-20

Mrk 231 is a nearby quasar with an unusually red near-UV-to-optical continuum, generally explained as heavy reddening by dust. Yan et al. proposed that Mrk 231 is a milliparsec black hole binary with little intrinsic reddening. We show that if the observed FUV continuum is intrinsic, as assumed by Yan et al., it fails by a factor of about 100 in powering the observed strength of the near-infrared emission lines and the thermal near and mid-infrared continuum. In contrast, the line and continuum strengths are typical for a reddened AGN spectral energy distribution (SED). We find that the He i*/Pmore » β ratio is sensitive to the SED for a one-zone model. If this sensitivity is maintained in general broadline region models, then this ratio may prove a useful diagnostic for heavily reddened quasars. Analysis of archival Hubble Space Telescope STIS and Faint Object Camera data revealed evidence that the far-UV continuum emission is resolved on size scales of ∼40 pc. The lack of broad absorption lines in the far-UV continuum might be explained if it were not coincident with the central engine. One possibility is that it is the central engine continuum reflected from the receding wind on the far side of the quasar.« less

Controlling Guessing Bias in the Dichotomous Rasch Model Applied to a Large-Scale, Vertically Scaled Testing Program

ERIC Educational Resources Information Center

Andrich, David; Marais, Ida; Humphry, Stephen Mark

2016-01-01

Recent research has shown how the statistical bias in Rasch model difficulty estimates induced by guessing in multiple-choice items can be eliminated. Using vertical scaling of a high-profile national reading test, it is shown that the dominant effect of removing such bias is a nonlinear change in the unit of scale across the continuum. The…

Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

NASA Astrophysics Data System (ADS)

Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kiabek

2015-06-01

We consider the ignition of a high-pressure gamma-phase of an explosive crystal of RDX which forms during overdriven shock initiation. Molecular dynamics (MD), with first-principles based or reactive force field based molecular potentials, provides a description of the chemistry as an extremely complex reaction network. The results of the molecular simulation is analyzed by sorting molecular product fragments into high and low molecular groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation, that has a single temperature and stress state for the mixture is used to represent the same RDX material and its chemistry. Each component in the continuum model has a corresponding Gibbs continuum potential, that are in turn inferred from molecular MD informed equation of state libraries such as CHEETAH, or are directly simulated by Monte Carlo MD simulations. Information about transport, kinetic rates and diffusion are derived from the MD simulation and the growth of a reactive hot spot in the RDX is studied with both simulations that mirror the other results to provide an essential, continuum/atomistic link. Supported by N000014-12-1-0555, subaward-36561937 (ONR).

Reducing Actuator Requirements in Continuum Robots Through Optimized Cable Routing.

PubMed

Case, Jennifer C; White, Edward L; SunSpiral, Vytas; Kramer-Bottiglio, Rebecca

2018-02-01

Continuum manipulators offer many advantages compared to their rigid-linked counterparts, such as increased degrees of freedom and workspace volume. Inspired by biological systems, such as elephant trunks and octopus tentacles, many continuum manipulators are made of multiple segments that allow large-scale deformations to be distributed throughout the body. Most continuum manipulators currently control each segment individually. For example, a planar cable-driven system is typically controlled by a pair of cables for each segment, which implies two actuators per segment. In this article, we demonstrate how highly coupled crossing cable configurations can reduce both actuator count and actuator torque requirements in a planar continuum manipulator, while maintaining workspace reachability and manipulability. We achieve highly coupled actuation by allowing cables to cross through the manipulator to create new cable configurations. We further derive an analytical model to predict the underactuated manipulator workspace and experimentally verify the model accuracy with a physical system. We use this model to compare crossing cable configurations to the traditional cable configuration using workspace performance metrics. Our work here focuses on a simplified planar robot, both in simulation and in hardware, with the goal of extending this to spiraling-cable configurations on full 3D continuum robots in future work.

FY10 Report on Multi-scale Simulation of Solvent Extraction Processes: Molecular-scale and Continuum-scale Studies

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

Wardle, Kent E.; Frey, Kurt; Pereira, Candido

2014-02-02

This task is aimed at predictive modeling of solvent extraction processes in typical extraction equipment through multiple simulation methods at various scales of resolution. We have conducted detailed continuum fluid dynamics simulation on the process unit level as well as simulations of the molecular-level physical interactions which govern extraction chemistry. Through combination of information gained through simulations at each of these two tiers along with advanced techniques such as the Lattice Boltzmann Method (LBM) which can bridge these two scales, we can develop the tools to work towards predictive simulation for solvent extraction on the equipment scale (Figure 1). Themore » goal of such a tool-along with enabling optimized design and operation of extraction units-would be to allow prediction of stage extraction effrciency under specified conditions. Simulation efforts on each of the two scales will be described below. As the initial application of FELBM in the work performed during FYl0 has been on annular mixing it will be discussed in context of the continuum-scale. In the future, however, it is anticipated that the real value of FELBM will be in its use as a tool for sub-grid model development through highly refined DNS-like multiphase simulations facilitating exploration and development of droplet models including breakup and coalescence which will be needed for the large-scale simulations where droplet level physics cannot be resolved. In this area, it can have a significant advantage over traditional CFD methods as its high computational efficiency allows exploration of significantly greater physical detail especially as computational resources increase in the future.« less

Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

NASA Technical Reports Server (NTRS)

Glaessgen, E. H.; Saether, E.; Yamakov, V.

2008-01-01

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

Angle-adjustable density field formulation for the modeling of crystalline microstructure

NASA Astrophysics Data System (ADS)

Wang, Zi-Le; Liu, Zhirong; Huang, Zhi-Feng

2018-05-01

A continuum density field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling the structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal-type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond-angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of performing tunable angle analyses for crystalline microstructures.

Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review

PubMed Central

Yan, Zhi; Jiang, Liying

2017-01-01

Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented. PMID:28336861

Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review.

PubMed

Yan, Zhi; Jiang, Liying

2017-01-26

Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.

Spatial averaging of a dissipative particle dynamics model for active suspensions

NASA Astrophysics Data System (ADS)

Panchenko, Alexander; Hinz, Denis F.; Fried, Eliot

2018-03-01

Starting from a fine-scale dissipative particle dynamics (DPD) model of self-motile point particles, we derive meso-scale continuum equations by applying a spatial averaging version of the Irving-Kirkwood-Noll procedure. Since the method does not rely on kinetic theory, the derivation is valid for highly concentrated particle systems. Spatial averaging yields stochastic continuum equations similar to those of Toner and Tu. However, our theory also involves a constitutive equation for the average fluctuation force. According to this equation, both the strength and the probability distribution vary with time and position through the effective mass density. The statistics of the fluctuation force also depend on the fine scale dissipative force equation, the physical temperature, and two additional parameters which characterize fluctuation strengths. Although the self-propulsion force entering our DPD model contains no explicit mechanism for aligning the velocities of neighboring particles, our averaged coarse-scale equations include the commonly encountered cubically nonlinear (internal) body force density.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2004-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2001-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

The Utility-Scale Future - Continuum Magazine | NREL

Science.gov Websites

Spring 2011 / Issue 1 Continuum. Clean Energy Innovation at NREL The Utility-Scale Future Continuum facility will lead the way. Wind Innovation Enables Utility-Scale 02 Wind Innovation Enables Utility-Scale Archives 9 Beyond R&D: Market Impact 8 NREL Analysis 7 Partnering: An Engine for Innovation 6 Energy

HESS Opinions: The complementary merits of competing modelling philosophies in hydrology

NASA Astrophysics Data System (ADS)

Hrachowitz, Markus; Clark, Martyn P.

2017-08-01

In hydrology, two somewhat competing philosophies form the basis of most process-based models. At one endpoint of this continuum are detailed, high-resolution descriptions of small-scale processes that are numerically integrated to larger scales (e.g. catchments). At the other endpoint of the continuum are spatially lumped representations of the system that express the hydrological response via, in the extreme case, a single linear transfer function. Many other models, developed starting from these two contrasting endpoints, plot along this continuum with different degrees of spatial resolutions and process complexities. A better understanding of the respective basis as well as the respective shortcomings of different modelling philosophies has the potential to improve our models. In this paper we analyse several frequently communicated beliefs and assumptions to identify, discuss and emphasize the functional similarity of the seemingly competing modelling philosophies. We argue that deficiencies in model applications largely do not depend on the modelling philosophy, although some models may be more suitable for specific applications than others and vice versa, but rather on the way a model is implemented. Based on the premises that any model can be implemented at any desired degree of detail and that any type of model remains to some degree conceptual, we argue that a convergence of modelling strategies may hold some value for advancing the development of hydrological models.

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

Siranosian, Antranik Antonio; Schembri, Philip Edward; Luscher, Darby Jon

The Los Alamos National Laboratory's Weapon Systems Engineering division's Advanced Engineering Analysis group employs material constitutive models of composites for use in simulations of components and assemblies of interest. Experimental characterization, modeling and prediction of the macro-scale (i.e. continuum) behaviors of these composite materials is generally difficult because they exhibit nonlinear behaviors on the meso- (e.g. micro-) and macro-scales. Furthermore, it can be difficult to measure and model the mechanical responses of the individual constituents and constituent interactions in the composites of interest. Current efforts to model such composite materials rely on semi-empirical models in which meso-scale properties are inferredmore » from continuum level testing and modeling. The proposed approach involves removing the difficulties of interrogating and characterizing micro-scale behaviors by scaling-up the problem to work with macro-scale composites, with the intention of developing testing and modeling capabilities that will be applicable to the mesoscale. This approach assumes that the physical mechanisms governing the responses of the composites on the meso-scale are reproducible on the macro-scale. Working on the macro-scale simplifies the quantification of composite constituents and constituent interactions so that efforts can be focused on developing material models and the testing techniques needed for calibration and validation. Other benefits to working with macro-scale composites include the ability to engineer and manufacture—potentially using additive manufacturing techniques—composites that will support the application of advanced measurement techniques such as digital volume correlation and three-dimensional computed tomography imaging, which would aid in observing and quantifying complex behaviors that are exhibited in the macro-scale composites of interest. Ultimately, the goal of this new approach is to develop a meso-scale composite modeling framework, applicable to many composite materials, and the corresponding macroscale testing and test data interrogation techniques to support model calibration.« less

Waste IPSC : Thermal-Hydrologic-Chemical-Mechanical (THCM) modeling and simulation.

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

Freeze, Geoffrey A.; Wang, Yifeng; Arguello, Jose Guadalupe, Jr.

2010-10-01

Waste IPSC Objective is to develop an integrated suite of high performance computing capabilities to simulate radionuclide movement through the engineered components and geosphere of a radioactive waste storage or disposal system: (1) with robust thermal-hydrologic-chemical-mechanical (THCM) coupling; (2) for a range of disposal system alternatives (concepts, waste form types, engineered designs, geologic settings); (3) for long time scales and associated large uncertainties; (4) at multiple model fidelities (sub-continuum, high-fidelity continuum, PA); and (5) in accordance with V&V and software quality requirements. THCM Modeling collaborates with: (1) Other Waste IPSC activities: Sub-Continuum Processes (and FMM), Frameworks and Infrastructure (and VU,more » ECT, and CT); (2) Waste Form Campaign; (3) Used Fuel Disposition (UFD) Campaign; and (4) ASCEM.« less

Computational Modeling of Multi-Scale Material Features in Cement Paste - An Overview

DTIC Science & Technology

2015-05-25

and concrete ; though commonly used are one of the most complex in terms of material morphology and structure than most materials, for example...across the multiple scales are required. In this paper, recent work from our research group on the nano to continuum level modeling of cementitious...of our research work consisting of, • Molecular Dynamics (MD) modeling for the nano scale features of the cementitious material chemistry. • Micro

Shape dependence of two-cylinder Rényi entropies for free bosons on a lattice

NASA Astrophysics Data System (ADS)

Chojnacki, Leilee; Cook, Caleb Q.; Dalidovich, Denis; Hayward Sierens, Lauren E.; Lantagne-Hurtubise, Étienne; Melko, Roger G.; Vlaar, Tiffany J.

2016-10-01

Universal scaling terms occurring in Rényi entanglement entropies have the potential to bring new understanding to quantum critical points in free and interacting systems. Quantitative comparisons between analytical continuum theories and numerical calculations on lattice models play a crucial role in advancing such studies. In this paper, we exactly calculate the universal two-cylinder shape dependence of entanglement entropies for free bosons on finite-size square lattices, and compare to approximate functions derived in the continuum using several different Ansätze. Although none of these Ansätze are exact in the thermodynamic limit, we find that numerical fits are in good agreement with continuum functions derived using the anti-de Sitter/conformal field theory correspondence, an extensive mutual information model, and a quantum Lifshitz model. We use fits of our lattice data to these functions to calculate universal scalars defined in the thin-cylinder limit, and compare to values previously obtained for the free boson field theory in the continuum.

Voice-onset time and buzz-onset time identification: A ROC analysis

NASA Astrophysics Data System (ADS)

Lopez-Bascuas, Luis E.; Rosner, Burton S.; Garcia-Albea, Jose E.

2004-05-01

Previous studies have employed signal detection theory to analyze data from speech and nonspeech experiments. Typically, signal distributions were assumed to be Gaussian. Schouten and van Hessen [J. Acoust. Soc. Am. 104, 2980-2990 (1998)] explicitly tested this assumption for an intensity continuum and a speech continuum. They measured response distributions directly and, assuming an interval scale, concluded that the Gaussian assumption held for both continua. However, Pastore and Macmillan [J. Acoust. Soc. Am. 111, 2432 (2002)] applied ROC analysis to Schouten and van Hessen's data, assuming only an ordinal scale. Their ROC curves suppported the Gaussian assumption for the nonspeech signals only. Previously, Lopez-Bascuas [Proc. Audit. Bas. Speech Percept., 158-161 (1997)] found evidence with a rating scale procedure that the Gaussian model was inadequate for a voice-onset time continuum but not for a noise-buzz continuum. Both continua contained ten stimuli with asynchronies ranging from -35 ms to +55 ms. ROC curves (double-probability plots) are now reported for each pair of adjacent stimuli on the two continua. Both speech and nonspeech ROCs often appeared nonlinear, indicating non-Gaussian signal distributions under the usual zero-variance assumption for response criteria.

Mind the Gap: A Semicontinuum Model for Discrete Electrical Propagation in Cardiac Tissue.

PubMed

Costa, Caroline Mendonca; Silva, Pedro Andre Arroyo; dos Santos, Rodrigo Weber

2016-04-01

Electrical propagation in cardiac tissue is a discrete or discontinuous phenomenon that reflects the complexity of the anatomical structures and their organization in the heart, such as myocytes, gap junctions, microvessels, and extracellular matrix, just to name a few. Discrete models or microscopic and discontinuous models are, so far, the best options to accurately study how structural properties of cardiac tissue influence electrical propagation. These models are, however, inappropriate in the context of large scale simulations, which have been traditionally performed by the use of continuum and macroscopic models, such as the monodomain and the bidomain models. However, continuum models may fail to reproduce many important physiological and physiopathological aspects of cardiac electrophysiology, for instance, those related to slow conduction. In this study, we develop a new mathematical model that combines characteristics of both continuum and discrete models. The new model was evaluated in scenarios of low gap-junctional coupling, where slow conduction is observed, and was able to reproduce conduction block, increase of the maximum upstroke velocity and of the repolarization dispersion. None of these features can be captured by continuum models. In addition, the model overcomes a great disadvantage of discrete models, as it allows variation of the spatial resolution within a certain range.

Computational mechanics of viral capsids.

PubMed

Gibbons, Melissa M; Perotti, Luigi E; Klug, William S

2015-01-01

Viral capsids undergo significant mechanical deformations during their assembly, maturation, and infective life-span. In order to characterize the mechanics of viral capsids, their response to applied external forces is analyzed in several experimental studies using, for instance, Atomic Force Microscope (AFM) indentation experiments. In recent years, a broader approach to study the mechanics of viral capsids has leveraged the theoretical tools proper of continuum mechanics. Even though the theory of continuum elasticity is most commonly used to study deformable bodies at larger macroscopic length scales, it has been shown that this very rich theoretical field can still offer useful insights into the mechanics of viral structures at the nanometer scale. Here we show the construction of viral capsid continuum mechanics models starting from different forms of experimental data. We will discuss the kinematics assumptions, the issue of the reference configuration, the material constitutive laws, and the numerical discretization necessary to construct a complete Finite Element capsid mechanical model. Some examples in the second part of the chapter will show the predictive capabilities of the constructed models and underline useful practical aspects related to efficiency and accuracy. We conclude each example by collecting several key findings discovered by simulating AFM indentation experiments using the constructed numerical models.

An integrative neuroscience model of "significance" processing.

PubMed

Williams, Leanne M

2006-03-01

The Gordon [37-40] framework of Integrative Neuroscience is used to develop a continuum model for understanding the central role of motivationally-determined "significance" in organizing human information processing. Significance is defined as the property which gives a stimulus relevance to our core motivation to minimize danger and maximize pleasure. Within this framework, the areas of cognition and emotion, theories of motivational arousal and orienting, and the current understanding of neural systems are brought together. The basis of integration is a temporal continuum in which significance processing extends from the most rapid millisecond time scale of automatic, nonconscious mechanisms to the time scale of seconds, in which memory is shaped, to the controlled and conscious mechanisms unfolding over minutes. Over this continuum, significant stimuli are associated with a spectrum of defensive (or consumptive) behaviors through to volitional regulatory behaviors for danger (versus pleasure) and associated brainstem, limbic, medial forebrain bundle and prefrontal circuits, all of which reflect a balance of excitatory (predominant at rapid time scales) to inhibitory mechanisms. Across the lifespan, the negative and positive outcomes of significance processing, coupled with constitutional and genetic factors, will contribute to plasticity, shaping individual adaptations and maladaptions in the balance of excitatory-inhibitory mechanisms.

Multiscale Simulations of Reactive Transport

NASA Astrophysics Data System (ADS)

Tartakovsky, D. M.; Bakarji, J.

2014-12-01

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

Continuum limit of the vibrational properties of amorphous solids.

PubMed

Mizuno, Hideyuki; Shiba, Hayato; Ikeda, Atsushi

2017-11-14

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law.

Continuum limit of the vibrational properties of amorphous solids

PubMed Central

Mizuno, Hideyuki; Ikeda, Atsushi

2017-01-01

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law. PMID:29087941

Continuum Level Density of a Coupled-Channel System in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Kruppa, A. T.; Giraud, B. G.; Katō, K.

2008-06-01

We study the continuum level density (CLD) in the formalism of the complex scaling method (CSM) for coupled-channel systems. We apply the formalism to the ^{4}He = [^{3}H + p] + [^3{He} + n] coupled-channel cluster model where there are resonances at low energy. Numerical calculations of the CLD in the CSM with a finite number of L^{2} basis functions are consistent with the exact result calculated from the S-matrix by solving coupled-channel equations. We also study channel densities. In this framework, the extended completeness relation (ECR) plays an important role.

Continuum simulation of the discharge of the granular silo: a validation test for the μ(I) visco-plastic flow law.

PubMed

Staron, L; Lagrée, P-Y; Popinet, S

2014-01-01

Using a continuum Navier-Stokes solver with the μ(I) flow law implemented to model the viscous behavior, and the discrete Contact Dynamics algorithm, the discharge of granular silos is simulated in two dimensions from the early stages of the discharge until complete release of the material. In both cases, the Beverloo scaling is recovered. We first do not attempt a quantitative comparison, but focus on the qualitative behavior of velocity and pressure at different locations in the flow. A good agreement for the velocity is obtained in the regions of rapid flows, while areas of slow creep are not entirely captured by the continuum model. The pressure field shows a general good agreement, while bulk deformations are found to be similar in both approaches. The influence of the parameters of the μ(I) flow law is systematically investigated, showing the importance of the dependence on the inertial number I to achieve quantitative agreement between continuum and discrete discharge. However, potential problems involving the systems size, the configuration and "non-local" effects, are suggested. Yet the general ability of the continuum model to reproduce qualitatively the granular behavior is found to be very encouraging.

Constitutive Modeling of Nanotube-Reinforced Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Gates, T. S.; Wise, K. E.

2002-01-01

In this study, a technique is presented for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Because the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties can no longer be determined through traditional micromechanical approaches that are formulated by using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube shapes, sizes, concentrations, and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/LaRC-SI (with a PmPV interface) composite systems, one with aligned SWNTs and the other with three-dimensionally randomly oriented SWNTs. The Young's modulus and shear modulus have been calculated for the two systems for various nanotube lengths and volume fractions.

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

NASA Astrophysics Data System (ADS)

Barnes, Brian C.; Leiter, Kenneth W.; Becker, Richard; Knap, Jaroslaw; Brennan, John K.

2017-07-01

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

Long time scale hard X-ray variability in Seyfert 1 galaxies

NASA Astrophysics Data System (ADS)

Markowitz, Alex Gary

This dissertation examines the relationship between long-term X-ray variability characteristics, black hole mass, and luminosity of Seyfert 1 Active Galactic Nuclei. High dynamic range power spectral density functions (PSDs) have been constructed for six Seyfert 1 galaxies. These PSDs show "breaks" or characteristic time scales, typically on the order of a few days. There is resemblance to PSDs of lower-mass Galactic X-ray binaries (XRBs), with the ratios of putative black hole masses and variability time scales approximately the same (106--7) between the two classes of objects. The data are consistent with a linear correlation between Seyfert PSD break time scale and black hole mass estimate; the relation extrapolates reasonably well over 6--7 orders of magnitude to XRBs. All of this strengthens the case for a physical similarity between Seyfert galaxies and XRBs. The first six years of RXTE monitoring of Seyfert 1s have been systematically analyzed to probe hard X-ray variability on multiple time scales in a total of 19 Seyfert is in an expansion of the survey of Markowitz & Edelson (2001). Correlations between variability amplitude, luminosity, and black hole mass are explored, the data support the model of PSD movement with black hole mass suggested by the PSD survey. All of the continuum variability results are consistent with relatively more massive black holes hosting larger X-ray emission regions, resulting in 'slower' observed variability. Nearly all sources in the sample exhibit stronger variability towards softer energies, consistent with softening as they brighten. Direct time-resolved spectral fitting has been performed on continuous RXTE monitoring of seven Seyfert is to study long-term spectral variability and Fe Kalpha variability characteristics. The Fe Kalpha line displays a wide range of behavior but varies less strongly than the broadband continuum. Overall, however, there is no strong evidence for correlated variability between the line and continuum, severely challenging models in which the line tracks continuum variations modified only by a light-travel time delay. This experiment yields further support for spectral softening as continuum flux increases.

Ultra-Long Time Dynamics of Contaminant Plume Mixing Induced by Transient Forcing Factors in Geologic Formations

NASA Astrophysics Data System (ADS)

Rajabi, F.; Battiato, I.

2016-12-01

Long term predictions of the impact of anthropogenic stressors on the environment is essential to reduce the risks associated with processes such as CO2 sequestration and nuclear waste storage in the subsurface. On the other hand, transient forcing factors (e.g. time-varying injection or pumping rate) with evolving heterogeneity of time scales spanning from days to years can influence transport phenomena at the pore scale. A comprehensive spatio-temporal prediction of reactive transport in porous media under time-dependent forcing factors for thousands of years requires the formulation of continuum scale models for time-averages. Yet, as every macroscopic model, time-averaged models can loose predictivity and accuracy when certain conditions are violated. This is true whenever lack of temporal and spatial scale separation occurs and it makes the continuum scale equation a poor assumption for the processes at the pore scale. In this work, we consider mass transport of a dissolved species undergoing a heterogeneous reaction and subject to time-varying boundary conditions in a periodic porous medium. By means of homogenization method and asymptotic expansion technique, we derive a macro-time continuum-scale equation as well as expressions for its effective properties. Our analysis demonstrates that the dynamics at the macro-scale is strongly influenced by the interplay between signal frequency at the boundary and transport processes at the pore level. In addition, we provide the conditions under which the space-time averaged equations accurately describe pore-scale processes. To validate our theoretical predictions, we consider a thin fracture with reacting walls and transient boundary conditions at the inlet. Our analysis shows a good agreement between numerical simulations and theoretical predictions. Furthermore, our numerical experiments show that mixing patterns of the contaminant plumes at the pore level strongly depend on the signal frequency.

Continuum Level Density in Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Myo, T.; Katō, K.

2005-11-01

A new calculational method of continuum level density (CLD) at unbound energies is studied in the complex scaling method (CSM). It is shown that the CLD can be calculated by employing the discretization of continuum states in the CSM without any smoothing technique.

Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

PubMed

Xiao, Li; Luo, Ray

2017-12-07

We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

Parallel multiscale simulations of a brain aneurysm

PubMed Central

Grinberg, Leopold; Fedosov, Dmitry A.; Karniadakis, George Em

2012-01-01

Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multi-scale simulations of platelet depositions on the wall of a brain aneurysm. The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier-Stokes solver εκ αr. The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers ( εκ αr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in future work. PMID:23734066

Parallel multiscale simulations of a brain aneurysm.

PubMed

Grinberg, Leopold; Fedosov, Dmitry A; Karniadakis, George Em

2013-07-01

Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multi-scale simulations of platelet depositions on the wall of a brain aneurysm. The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier-Stokes solver εκ αr . The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers ( εκ αr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in future work.

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

NASA Technical Reports Server (NTRS)

Yamakov, V.; Saether, E.; Glaessgen, E. H.

2008-01-01

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

Fluid-Driven Deformation of a Soft Granular Material

NASA Astrophysics Data System (ADS)

MacMinn, Christopher W.; Dufresne, Eric R.; Wettlaufer, John S.

2015-01-01

Compressing a porous, fluid-filled material drives the interstitial fluid out of the pore space, as when squeezing water out of a kitchen sponge. Inversely, injecting fluid into a porous material can deform the solid structure, as when fracturing a shale for natural gas recovery. These poromechanical interactions play an important role in geological and biological systems across a wide range of scales, from the propagation of magma through Earth's mantle to the transport of fluid through living cells and tissues. The theory of poroelasticity has been largely successful in modeling poromechanical behavior in relatively simple systems, but this continuum theory is fundamentally limited by our understanding of the pore-scale interactions between the fluid and the solid, and these problems are notoriously difficult to study in a laboratory setting. Here, we present a high-resolution measurement of injection-driven poromechanical deformation in a system with granular microsctructure: We inject fluid into a dense, confined monolayer of soft particles and use particle tracking to reveal the dynamics of the multiscale deformation field. We find that a continuum model based on poroelasticity theory captures certain macroscopic features of the deformation, but the particle-scale deformation field exhibits dramatic departures from smooth, continuum behavior. We observe particle-scale rearrangement and hysteresis, as well as petal-like mesoscale structures that are connected to material failure through spiral shear banding.

Multiscale Modeling of Mesoscale and Interfacial Phenomena

NASA Astrophysics Data System (ADS)

Petsev, Nikolai Dimitrov

With rapidly emerging technologies that feature interfaces modified at the nanoscale, traditional macroscopic models are pushed to their limits to explain phenomena where molecular processes can play a key role. Often, such problems appear to defy explanation when treated with coarse-grained continuum models alone, yet remain prohibitively expensive from a molecular simulation perspective. A prominent example is surface nanobubbles: nanoscopic gaseous domains typically found on hydrophobic surfaces that have puzzled researchers for over two decades due to their unusually long lifetimes. We show how an entirely macroscopic, non-equilibrium model explains many of their anomalous properties, including their stability and abnormally small gas-side contact angles. From this purely transport perspective, we investigate how factors such as temperature and saturation affect nanobubbles, providing numerous experimentally testable predictions. However, recent work also emphasizes the relevance of molecular-scale phenomena that cannot be described in terms of bulk phases or pristine interfaces. This is true for nanobubbles as well, whose nanoscale heights may require molecular detail to capture the relevant physics, in particular near the bubble three-phase contact line. Therefore, there is a clear need for general ways to link molecular granularity and behavior with large-scale continuum models in the treatment of many interfacial problems. In light of this, we have developed a general set of simulation strategies that couple mesoscale particle-based continuum models to molecular regions simulated through conventional molecular dynamics (MD). In addition, we derived a transport model for binary mixtures that opens the possibility for a wide range of applications in biological and drug delivery problems, and is readily reconciled with our hybrid MD-continuum techniques. Approaches that couple multiple length scales for fluid mixtures are largely absent in the literature, and we provide a novel and general framework for multiscale modeling of systems featuring one or more dissolved species. This makes it possible to retain molecular detail for parts of the problem that require it while using a simple, continuum description for parts where high detail is unnecessary, reducing the number of degrees of freedom (i.e. number of particles) dramatically. This opens the possibility for modeling ion transport in biological processes and biomolecule assembly in ionic solution, as well as electrokinetic phenomena at interfaces such as corrosion. The number of particles in the system is further reduced through an integrated boundary approach, which we apply to colloidal suspensions. In this thesis, we describe this general framework for multiscale modeling single- and multicomponent systems, provide several simple equilibrium and non-equilibrium case studies, and discuss future applications.

Emergence of linear elasticity from the atomistic description of matter

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

Cakir, Abdullah, E-mail: acakir@ntu.edu.sg; Pica Ciamarra, Massimo; Dipartimento di Scienze Fisiche, CNR–SPIN, Università di Napoli Federico II, I-80126 Napoli

2016-08-07

We investigate the emergence of the continuum elastic limit from the atomistic description of matter at zero temperature considering how locally defined elastic quantities depend on the coarse graining length scale. Results obtained numerically investigating different model systems are rationalized in a unifying picture according to which the continuum elastic limit emerges through a process determined by two system properties, the degree of disorder, and a length scale associated to the transverse low-frequency vibrational modes. The degree of disorder controls the emergence of long-range local shear stress and shear strain correlations, while the length scale influences the amplitude of themore » fluctuations of the local elastic constants close to the jamming transition.« less

Multi-scale modelling of elastic moduli of trabecular bone

PubMed Central

Hamed, Elham; Jasiuk, Iwona; Yoo, Andrew; Lee, YikHan; Liszka, Tadeusz

2012-01-01

We model trabecular bone as a nanocomposite material with hierarchical structure and predict its elastic properties at different structural scales. The analysis involves a bottom-up multi-scale approach, starting with nanoscale (mineralized collagen fibril) and moving up the scales to sub-microscale (single lamella), microscale (single trabecula) and mesoscale (trabecular bone) levels. Continuum micromechanics methods, composite materials laminate theory and finite-element methods are used in the analysis. Good agreement is found between theoretical and experimental results. PMID:22279160

A Predictive Model for Chemically-Induced Fracture

NASA Astrophysics Data System (ADS)

Carter, Emily

2004-03-01

Mechanical properties of bulk solids are affected not only by macroscopic external loads, but also by chemical reactions, typically at surfaces and interfaces. For example, impurities in metals often coalesce at grain boundaries, leading to weakening of the sample under stress. Atmospheric corrosion is another example that, when combined with external loads, leads to stress-corrosion cracking. These are inherently multiscale phenomena, where the chemistry occurring at the atomic scale profoundly affects the mechanical properties at the micron to millimeter scale. Here we discuss a multiscale model of environmentally-assisted fracture. This involves coupling periodic density functional theory (DFT) at the atomic scale to a finite element continuum mechanics description of the coarser scale. A key component is the cohesive law, which we have shown takes on a universal form distinct from the generally used UBER model. Further, we propose a scheme to calculate physically realistic cohesive laws in the presence of mobile impurities. This cohesive law is then used to in a continuum model that couples stress-assisted diffusion with cohesive zone models of fracture to describe hydrogen embrittlement in metals. We show that this model, with a first principles-based cohesive law, provides insight into the observed intermittent cracking in steel, as well as good quantitative agreement with experiment.

Advances in the mechanical modeling of filamentous actin and its cross-linked networks on multiple scales.

PubMed

Unterberger, Michael J; Holzapfel, Gerhard A

2014-11-01

The protein actin is a part of the cytoskeleton and, therefore, responsible for the mechanical properties of the cells. Starting with the single molecule up to the final structure, actin creates a hierarchical structure of several levels exhibiting a remarkable behavior. The hierarchy spans several length scales and limitations in computational power; therefore, there is a call for different mechanical modeling approaches for the different scales. On the molecular level, we may consider each atom in molecular dynamics simulations. Actin forms filaments by combining the molecules into a double helix. In a model, we replace molecular subdomains using coarse-graining methods, allowing the investigation of larger systems of several atoms. These models on the nanoscale inform continuum mechanical models of large filaments, which are based on worm-like chain models for polymers. Assemblies of actin filaments are connected with cross-linker proteins. Models with discrete filaments, so-called Mikado models, allow us to investigate the dependence of the properties of networks on the parameters of the constituents. Microstructurally motivated continuum models of the networks provide insights into larger systems containing cross-linked actin networks. Modeling of such systems helps to gain insight into the processes on such small scales. On the other hand, they call for verification and hence trigger the improvement of established experiments and the development of new methods.

Relating Ab Initio Mechanical Behavior of Intergranular Glassy Films in Γ-Si3N4 to Continuum Scales

NASA Astrophysics Data System (ADS)

Ouyang, L.; Chen, J.; Ching, W.; Misra, A.

2006-05-01

Nanometer thin intergranular glassy films (IGFs) form in polycrystalline ceramics during sintering at high temperatures. The structure and properties of these IGFs are significantly changed by doping with rare earth elements. We have performed highly accurate large-scale ab initio calculations of the mechanical properties of both undoped and Yittria doped (Y-IGF) model by theoretical uniaxial tensile experiments. Uniaxial strain was applied by incrementally stretching the super cell in one direction, while the other two dimensions were kept constant. At each strain, all atoms in the model were fully relaxed using Vienna Ab initio Simulation Package VASP. The relaxed model at a given strain serves as the starting position for the next increment of strain. This process is carried on until the total energy (TE) and stress data show that the "sample" is fully fractured. Interesting differences are seen between the stress-strain response of undoped and Y-doped models. For the undoped model, the stress-strain behavior indicates that the initial atomic structure of the IGF is such that there is negligible coupling between the x- and the y-z directions. However, once the behavior becomes non- linear the lateral stresses increase, indicating that the atomic structure evolves with loading [1]. To relate the ab initio calculations to the continuum scales we analyze the atomic-scale deformation field under this uniaxial loading [1]. The applied strain in the x-direction is mostly accommodated by the IGF part of the model and the crystalline part experiences almost negligible strain. As the overall strain on the sample is incrementally increased, the local strain field evolves such that locations proximal to the softer spots attract higher strains. As the load progresses, the strain concentration spots coalesce and eventually form persistent strain localization zone across the IGF. The deformation pattern obtained through ab initio calculations indicates that it is possible to construct discrete grain-scale models that may be used to bridge these calculations to the continuum scale for finite element analysis. Reference: 1. J. Chen, L. Ouyang, P. Rulis, A. Misra, W. Y. Ching, Phys. Rev. Lett. 95, 256103 (2005)

Continuum vs. spring network models of airway-parenchymal interdependence

PubMed Central

Ma, Baoshun

2012-01-01

The outward tethering forces exerted by the lung parenchyma on the airways embedded within it are potent modulators of the ability of the airway smooth muscle to shorten. Much of our understanding of these tethering forces is based on treating the parenchyma as an elastic continuum; yet, on a small enough scale, the lung parenchyma in two dimensions would seem to be more appropriately described as a discrete spring network. We therefore compared how the forces and displacements in the parenchyma surrounding a contracting airway are predicted to differ depending on whether the parenchyma is modeled as an elastic continuum or as a spring network. When the springs were arranged hexagonally to represent alveolar walls, the predicted parenchymal stresses and displacements propagated substantially farther away from the airway than when the springs were arranged in a triangular pattern or when the parenchyma was modeled as a continuum. Thus, to the extent that the parenchyma in vivo behaves as a hexagonal spring network, our results suggest that the range of interdependence forces due to airway contraction may have a greater influence than was previously thought. PMID:22500006

Continuation through Singularity of Continuum Multiphase Algorithms

DTIC Science & Technology

2013-03-01

capturing simulation of two-phase flow ; a singularity- free mesoscopic simulation that bridges atomic and continuum scales; and a physics-based closure...for free surface flow . The full two-way coupling was found to be irrelevant to the overall objective of developing a closure model to allow...The method can be used for the study of single species free - surface flow , for instance, in the case of pinch-off of a liquid thread during the

Multiscale modeling and simulation for nano/micro materials

NASA Astrophysics Data System (ADS)

Wang, Xianqiao

Continuum description and atomic description used to be two distinct methods in the community of modeling and simulations. Science and technology have become so advanced that our understanding of many physical phenomena involves the concepts of both. So our goal now is to build a bridge to make atoms and continua communicate with each other. Micromorphic theory (MMT) envisions a material body as a continuous collection of deformable particles; each possesses finite size and inner structure. It is considered as the most successful top-down formulation of a two-level continuum model to bridge the gap between the micro level and macro level. Therefore MMT can be expected to unveil many new classes of physical phenomena that fall beyond classical field theories. In this work, the constitutive equations for generalized Micromorphic thermoviscoelastic solid and generalized Micromorphic fluid have been formulated. To enlarge the domain of applicability of MMT, from nano, micro to macro, we take a bottom-up approach to re-derive the generalized atomistic field theory (AFT) comprehensively and completely and establish the relationship between AFT and MMT. Finite element (FE) method is then implemented to pursue the numerical solutions of the governing equations derived in AFT. When the finest mesh is used, i.e., the size of FE mesh is equal to the lattice constant of the material, the computational model becomes identical to molecular dynamics simulation. When a coarse mesh is used, the resulting model is a coarse-grained model, the majority of the degrees of freedom are eliminated and the computational cost is largely reduced. When the coarse mesh and finest mesh exist concurrently, i.e., the finest mesh is used in the critical regions and the coarser mesh is used in the far field, it leads naturally to a concurrent atomistic/continuum model. Atomic scale, coarse-grained scale and concurrent atomistic/continuum simulations have demonstrated the potential capability of AFT to simulate most grand challenging problems in nano/micro physics, and shown that AFT has the advantages of both atomic model and MMT. Therefore, AFT has accomplished the mission to bridge the gap between continuum mechanics and atomic physics.

Echinocyte shapes: bending, stretching, and shear determine spicule shape and spacing.

PubMed Central

Mukhopadhyay, Ranjan; Lim H W, Gerald; Wortis, Michael

2002-01-01

We study the shapes of human red blood cells using continuum mechanics. In particular, we model the crenated, echinocytic shapes and show how they may arise from a competition between the bending energy of the plasma membrane and the stretching/shear elastic energies of the membrane skeleton. In contrast to earlier work, we calculate spicule shapes exactly by solving the equations of continuum mechanics subject to appropriate boundary conditions. A simple scaling analysis of this competition reveals an elastic length Lambda(el), which sets the length scale for the spicules and is, thus, related to the number of spicules experimentally observed on the fully developed echinocyte. PMID:11916836

Microbiological-enhanced mixing across scales during in-situ bioreduction of metals and radionuclides at Department of Energy Sites

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

Valocchi, Albert; Werth, Charles; Liu, Wen-Tso

Bioreduction is being actively investigated as an effective strategy for subsurface remediation and long-term management of DOE sites contaminated by metals and radionuclides (i.e. U(VI)). These strategies require manipulation of the subsurface, usually through injection of chemicals (e.g., electron donor) which mix at varying scales with the contaminant to stimulate metal reducing bacteria. There is evidence from DOE field experiments suggesting that mixing limitations of substrates at all scales may affect biological growth and activity for U(VI) reduction. Although current conceptual models hold that biomass growth and reduction activity is limited by physical mixing processes, a growing body of literaturemore » suggests that reaction could be enhanced by cell-to-cell interaction occurring over length scales extending tens to thousands of microns. Our project investigated two potential mechanisms of enhanced electron transfer. The first is the formation of single- or multiple-species biofilms that transport electrons via direct electrical connection such as conductive pili (i.e. ‘nanowires’) through biofilms to where the electron acceptor is available. The second is through diffusion of electron carriers from syntrophic bacteria to dissimilatory metal reducing bacteria (DMRB). The specific objectives of this work are (i) to quantify the extent and rate that electrons are transported between microorganisms in physical mixing zones between an electron donor and electron acceptor (e.g. U(IV)), (ii) to quantify the extent that biomass growth and reaction are enhanced by interspecies electron transport, and (iii) to integrate mixing across scales (e.g., microscopic scale of electron transfer and macroscopic scale of diffusion) in an integrated numerical model to quantify these mechanisms on overall U(VI) reduction rates. We tested these hypotheses with five tasks that integrate microbiological experiments, unique micro-fluidics experiments, flow cell experiments, and multi-scale numerical models. Continuous fed-batch reactors were used to derive kinetic parameters for DMRB, and to develop an enrichment culture for elucidation of syntrophic relationships in a complex microbial community. Pore and continuum scale experiments using microfluidic and bench top flow cells were used to evaluate the impact of cell-to-cell and microbial interactions on reaction enhancement in mixing-limited bioactive zones, and the mechanisms of this interaction. Some of the microfluidic experiments were used to develop and test models that considers direct cell-to-cell interactions during metal reduction. Pore scale models were incorporated into a multi-scale hybrid modeling framework that combines pore scale modeling at the reaction interface with continuum scale modeling. New computational frameworks for combining continuum and pore-scale models were also developed« less

Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy

NASA Astrophysics Data System (ADS)

Yang, Pei-Kun

2014-10-01

The continuum solvent model is one of the commonly used strategies to compute solvation free energy especially for large-scale conformational transitions such as protein folding or to calculate the binding affinity of protein-protein/ligand interactions. However, the dielectric polarization for computing solvation free energy from the continuum solvent is different than that obtained from molecular dynamic simulations. To mimic the dielectric polarization surrounding a solute in molecular dynamic simulations, the first-shell water molecules was modeled using a charge distribution of TIP4P in a hard sphere; the time-averaged charge distribution from the first-shell water molecules were estimated based on the coordination number of the solute, and the orientation distribution of the first-shell waters and the intermediate water molecules were treated as that of a bulk solvent. Based on this strategy, an equation describing the solvation free energy of ions was derived.

Linking the Grain Scale to Experimental Measurements and Other Scales

NASA Astrophysics Data System (ADS)

Vogler, Tracy

2017-06-01

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

Application of micropolar plasticity to post failure analysis in geomechanics

NASA Astrophysics Data System (ADS)

Manzari, Majid T.

2004-08-01

A micropolar elastoplastic model for soils is formulated and a series of finite element analyses are employed to demonstrate the use of a micropolar continuum in overcoming the numerical difficulties encountered in application of finite element method in standard Cauchy-Boltzmann continuum. Three examples of failure analysis involving a deep excavation, shallow foundation, and a retaining wall are presented. In all these cases, it is observed that the length scale introduced in the polar continuum regularizes the incremental boundary value problem and allows the numerical simulation to be continued until a clear collapse mechanism is achieved. The issue of grain size effect is also discussed. Copyright

Level Density in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Myo, T.; Katō, K.

2005-06-01

It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of L(2) basis functions. In this method, the extended completeness relation is applied to the calculation of the Green functions, and the continuum-state part is approximately expressed in terms of discretized complex scaled continuum solutions. The obtained result is compared with the CLD calculated exactly from the scattering phase shift. The discretization in the CSM is shown to give a very good description of continuum states. We discuss how the scattering phase shifts can inversely be calculated from the discretized CLD using a basis function technique in the CSM.

Statistical Model of Dynamic Markers of the Alzheimer's Pathological Cascade.

PubMed

Balsis, Steve; Geraci, Lisa; Benge, Jared; Lowe, Deborah A; Choudhury, Tabina K; Tirso, Robert; Doody, Rachelle S

2018-05-05

Alzheimer's disease (AD) is a progressive disease reflected in markers across assessment modalities, including neuroimaging, cognitive testing, and evaluation of adaptive function. Identifying a single continuum of decline across assessment modalities in a single sample is statistically challenging because of the multivariate nature of the data. To address this challenge, we implemented advanced statistical analyses designed specifically to model complex data across a single continuum. We analyzed data from the Alzheimer's Disease Neuroimaging Initiative (ADNI; N = 1,056), focusing on indicators from the assessments of magnetic resonance imaging (MRI) volume, fluorodeoxyglucose positron emission tomography (FDG-PET) metabolic activity, cognitive performance, and adaptive function. Item response theory was used to identify the continuum of decline. Then, through a process of statistical scaling, indicators across all modalities were linked to that continuum and analyzed. Findings revealed that measures of MRI volume, FDG-PET metabolic activity, and adaptive function added measurement precision beyond that provided by cognitive measures, particularly in the relatively mild range of disease severity. More specifically, MRI volume, and FDG-PET metabolic activity become compromised in the very mild range of severity, followed by cognitive performance and finally adaptive function. Our statistically derived models of the AD pathological cascade are consistent with existing theoretical models.

A Model for Predicting Grain Boundary Cracking in Polycrystalline Viscoplastic Materials Including Scale Effects

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

Allen, D.H.; Helms, K.L.E.; Hurtado, L.D.

1999-04-06

A model is developed herein for predicting the mechanical response of inelastic crystalline solids. Particular emphasis is given to the development of microstructural damage along grain boundaries, and the interaction of this damage with intragranular inelasticity caused by dislocation dissipation mechanisms. The model is developed within the concepts of continuum mechanics, with special emphasis on the development of internal boundaries in the continuum by utilizing a cohesive zone model based on fracture mechanics. In addition, the crystalline grains are assumed to be characterized by nonlinear viscoplastic mechanical material behavior in order to account for dislocation generation and migration. Due tomore » the nonlinearities introduced by the crack growth and viscoplastic constitution, a numerical algorithm is utilized to solve representative problems. Implementation of the model to a finite element computational algorithm is therefore briefly described. Finally, sample calculations are presented for a polycrystalline titanium alloy with particular focus on effects of scale on the predicted response.« less

A unified gas-kinetic scheme for continuum and rarefied flows IV: Full Boltzmann and model equations

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

Liu, Chang, E-mail: cliuaa@ust.hk; Xu, Kun, E-mail: makxu@ust.hk; Sun, Quanhua, E-mail: qsun@imech.ac.cn

Fluid dynamic equations are valid in their respective modeling scales, such as the particle mean free path scale of the Boltzmann equation and the hydrodynamic scale of the Navier–Stokes (NS) equations. With a variation of the modeling scales, theoretically there should have a continuous spectrum of fluid dynamic equations. Even though the Boltzmann equation is claimed to be valid in all scales, many Boltzmann solvers, including direct simulation Monte Carlo method, require the cell resolution to the order of particle mean free path scale. Therefore, they are still single scale methods. In order to study multiscale flow evolution efficiently, themore » dynamics in the computational fluid has to be changed with the scales. A direct modeling of flow physics with a changeable scale may become an appropriate approach. The unified gas-kinetic scheme (UGKS) is a direct modeling method in the mesh size scale, and its underlying flow physics depends on the resolution of the cell size relative to the particle mean free path. The cell size of UGKS is not limited by the particle mean free path. With the variation of the ratio between the numerical cell size and local particle mean free path, the UGKS recovers the flow dynamics from the particle transport and collision in the kinetic scale to the wave propagation in the hydrodynamic scale. The previous UGKS is mostly constructed from the evolution solution of kinetic model equations. Even though the UGKS is very accurate and effective in the low transition and continuum flow regimes with the time step being much larger than the particle mean free time, it still has space to develop more accurate flow solver in the region, where the time step is comparable with the local particle mean free time. In such a scale, there is dynamic difference from the full Boltzmann collision term and the model equations. This work is about the further development of the UGKS with the implementation of the full Boltzmann collision term in the region where it is needed. The central ingredient of the UGKS is the coupled treatment of particle transport and collision in the flux evaluation across a cell interface, where a continuous flow dynamics from kinetic to hydrodynamic scales is modeled. The newly developed UGKS has the asymptotic preserving (AP) property of recovering the NS solutions in the continuum flow regime, and the full Boltzmann solution in the rarefied regime. In the mostly unexplored transition regime, the UGKS itself provides a valuable tool for the non-equilibrium flow study. The mathematical properties of the scheme, such as stability, accuracy, and the asymptotic preserving, will be analyzed in this paper as well.« less

A microstructural model of motion of macro-twin interfaces in Ni-Mn-Ga 10 M martensite

NASA Astrophysics Data System (ADS)

Seiner, Hanuš; Straka, Ladislav; Heczko, Oleg

2014-03-01

We present a continuum-based model of microstructures forming at the macro-twin interfaces in thermoelastic martensites and apply this model to highly mobile interfaces in 10 M modulated Ni-Mn-Ga martensite. The model is applied at three distinct spatial scales observed in the experiment: meso-scale (modulation twinning), micro-scale (compound a-b lamination), and nano-scale (nanotwining in the concept of adaptive martensite). We show that two mobile interfaces (Type I and Type II macro-twins) have different micromorphologies at all considered spatial scales, which can directly explain their different twinning stress observed in experiments. The results of the model are discussed with respect to various experimental observations at all three considered spatial scales.

Discrimination between discrete and continuum scattering from the sub-seafloor.

PubMed

Holland, Charles W; Steininger, Gavin; Dosso, Stan E

2015-08-01

There is growing evidence that seabed scattering is often dominated by heterogeneities within the sediment volume as opposed to seafloor roughness. From a theoretical viewpoint, sediment volume heterogeneities can be described either by a fluctuation continuum or by discrete particles. In at-sea experiments, heterogeneity characteristics generally are not known a priori. Thus, an uninformed model selection is generally made, i.e., the researcher must arbitrarily select either a discrete or continuum model. It is shown here that it is possible to (acoustically) discriminate between continuum and discrete heterogeneities in some instances. For example, when the spectral exponent γ3>4, the volume scattering cannot be described by discrete particles. Conversely, when γ3≤2, the heterogeneities likely arise from discrete particles. Furthermore, in the range 2<γ3≤4 it is sometimes possible to discriminate via physical bounds on the parameter values. The ability to so discriminate is important, because there are few tools for measuring small scale, O(10(-2) to 10(1)) m, sediment heterogeneities over large areas. Therefore, discriminating discrete vs continuum heterogeneities via acoustic remote sensing may lead to improved observations and concomitant increased understanding of the marine benthic environment.

An oculomotor continuum from exploration to fixation

PubMed Central

Otero-Millan, Jorge; Macknik, Stephen L.; Langston, Rachel E.; Martinez-Conde, Susana

2013-01-01

During visual exploration, saccadic eye movements scan the scene for objects of interest. During attempted fixation, the eyes are relatively still but often produce microsaccades. Saccadic rates during exploration are higher than those of microsaccades during fixation, reinforcing the classic view that exploration and fixation are two distinct oculomotor behaviors. An alternative model is that fixation and exploration are not dichotomous, but are instead two extremes of a functional continuum. Here, we measured the eye movements of human observers as they either fixed their gaze on a small spot or scanned natural scenes of varying sizes. As scene size diminished, so did saccade rates, until they were continuous with microsaccadic rates during fixation. Other saccadic properties varied as function of image size as well, forming a continuum with microsaccadic parameters during fixation. This saccadic continuum extended to nonrestrictive, ecological viewing conditions that allowed all types of saccades and fixation positions. Eye movement simulations moreover showed that a single model of oculomotor behavior can explain the saccadic continuum from exploration to fixation, for images of all sizes. These findings challenge the view that exploration and fixation are dichotomous, suggesting instead that visual fixation is functionally equivalent to visual exploration on a spatially focused scale. PMID:23533278

Effect of Violating Unidimensional Item Response Theory Vertical Scaling Assumptions on Developmental Score Scales

ERIC Educational Resources Information Center

Topczewski, Anna Marie

2013-01-01

Developmental score scales represent the performance of students along a continuum, where as students learn more they move higher along that continuum. Unidimensional item response theory (UIRT) vertical scaling has become a commonly used method to create developmental score scales. Research has shown that UIRT vertical scaling methods can be…

Nonholonomic Hamiltonian Method for Meso-macroscale Simulations of Reacting Shocks

NASA Astrophysics Data System (ADS)

Fahrenthold, Eric; Lee, Sangyup

2015-06-01

The seamless integration of macroscale, mesoscale, and molecular scale models of reacting shock physics has been hindered by dramatic differences in the model formulation techniques normally used at different scales. In recent research the authors have developed the first unified discrete Hamiltonian approach to multiscale simulation of reacting shock physics. Unlike previous work, the formulation employs reacting themomechanical Hamiltonian formulations at all scales, including the continuum. Unlike previous work, the formulation employs a nonholonomic modeling approach to systematically couple the models developed at all scales. Example applications of the method show meso-macroscale shock to detonation simulations in nitromethane and RDX. Research supported by the Defense Threat Reduction Agency.

Gradient effects in a new class of electro-elastic bodies

NASA Astrophysics Data System (ADS)

Arvanitakis, Antonios

2018-06-01

Continuum theories for electro-elastic solids suggest the development of electric field or polarization-based models. Advanced versions of these models are the so-called gradient models, i.e., polarization gradient and electric field gradient models, which prove to be more than capable of explaining the behavior of a continuum in a wider range of length scales. In this work, implicit constitutive relations for electro-elastic bodies are considered with the introduction of polarization and electric field gradient effects. In this sense, the new class of electro-elastic bodies extends even further to account for nonlocality in constitutive equations, besides strain-limiting behavior and polarization saturation for large values of stresses and electric field, respectively. Nonlocality in constitutive equations is essential in modeling various phenomena.

Modelling Thin Film Microbending: A Comparative Study of Three Different Approaches

NASA Astrophysics Data System (ADS)

Aifantis, Katerina E.; Nikitas, Nikos; Zaiser, Michael

2011-09-01

Constitutive models which describe crystal microplasticity in a continuum framework can be envisaged as average representations of the dynamics of dislocation systems. Thus, their performance needs to be assessed not only by their ability to correctly represent stress-strain characteristics on the specimen scale but also by their ability to correctly represent the evolution of internal stress and strain patterns. In the present comparative study we consider the bending of a free-standing thin film. We compare the results of 3D DDD simulations with those obtained from a simple 1D gradient plasticity model and a more complex dislocation-based continuum model. Both models correctly reproduce the nontrivial strain patterns predicted by DDD for the microbending problem.

Multi-time-scale X-ray reverberation mapping of accreting black holes

NASA Astrophysics Data System (ADS)

Mastroserio, Guglielmo; Ingram, Adam; van der Klis, Michiel

2018-04-01

Accreting black holes show characteristic reflection features in their X-ray spectrum, including an iron Kα line, resulting from hard X-ray continuum photons illuminating the accretion disc. The reverberation lag resulting from the path-length difference between direct and reflected emission provides a powerful tool to probe the innermost regions around both stellar-mass and supermassive black holes. Here, we present for the first time a reverberation mapping formalism that enables modelling of energy-dependent time lags and variability amplitude for a wide range of variability time-scales, taking the complete information of the cross-spectrum into account. We use a pivoting power-law model to account for the spectral variability of the continuum that dominates over the reverberation lags for longer time-scale variability. We use an analytic approximation to self-consistently account for the non-linear effects caused by this continuum spectral variability, which have been ignored by all previous reverberation studies. We find that ignoring these non-linear effects can bias measurements of the reverberation lags, particularly at low frequencies. Since our model is analytic, we are able to fit simultaneously for a wide range of Fourier frequencies without prohibitive computational expense. We also introduce a formalism of fitting to real and imaginary parts of our cross-spectrum statistic, which naturally avoids some mistakes/inaccuracies previously common in the literature. We perform proof-of-principle fits to Rossi X-ray Timing Explorer data of Cygnus X-1.

Wave propagation in equivalent continuums representing truss lattice materials

DOE PAGES

Messner, Mark C.; Barham, Matthew I.; Kumar, Mukul; ...

2015-07-29

Stiffness scales linearly with density in stretch-dominated lattice meta-materials offering the possibility of very light yet very stiff structures. Current additive manufacturing techniques can assemble structures from lattice materials, but the design of such structures will require accurate, efficient simulation methods. Equivalent continuum models have several advantages over discrete truss models of stretch dominated lattices, including computational efficiency and ease of model construction. However, the development an equivalent model suitable for representing the dynamic response of a periodic truss in the small deformation regime is complicated by microinertial effects. This study derives a dynamic equivalent continuum model for periodic trussmore » structures suitable for representing long-wavelength wave propagation and verifies it against the full Bloch wave theory and detailed finite element simulations. The model must incorporate microinertial effects to accurately reproduce long wavelength characteristics of the response such as anisotropic elastic soundspeeds. Finally, the formulation presented here also improves upon previous work by preserving equilibrium at truss joints for simple lattices and by improving numerical stability by eliminating vertices in the effective yield surface.« less

Universal scaling of permeability through the granular-to-continuum transition

NASA Astrophysics Data System (ADS)

Wadsworth, F. B.; Scheu, B.; Heap, M. J.; Kendrick, J. E.; Vasseur, J.; Lavallée, Y.; Dingwell, D. B.

2015-12-01

Magmas fragment forming a transiently granular material, which can weld back to a fluid-continuum. This process results in dramatic changes in the gas-volume fraction of the material, which impacts the gas permeability. We collate published data for the gas-volume fraction and permeability of volcanic and synthetic materials which have undergone this process to different amounts and note that in all cases there exists a discontinuity in the relationship between these two properties. By discriminating data for which good microstructural information are provided, we use simple scaling arguments to collapse the data in both the still-granular, high gas-volume fraction regime and the fluid-continuum low gas-volume fraction regime such that a universal description can be achieved. We use this to argue for the microstructural meaning of the well-described discontinuity between gas-permeability and gas-volume fraction and to infer the controls on the position of this transition between dominantly granular and dominantly fluid-continuum material descriptions. As a specific application, we consider the transiently granular magma transported through and deposited in fractures in more-coherent magmas, thought to be a primary degassing pathway in high viscosity systems. We propose that our scaling coupled with constitutive laws for densification can provide insights into the longevity of such degassing channels, informing sub-surface pressure modelling at such volcanoes.

Millimeter Continuum Observations Of Disk Solids

NASA Astrophysics Data System (ADS)

Andrews, Sean

2016-07-01

I will offer a condensed overview of some key issues in protoplanetary disk research that makes use interferometric measurements of the millimeter-wavelength continuum emitted by their solid particles. Several lines of evidence now qualitatively support theoretical models for the growth and migration of disk solids, but also advertise a quantitative tension with the traditional efficiency of that evolution. New observations of small-scale substructures in disks might both reconcile the conflict and shift our focus in the mechanics of planet formation.

Mesoscale Computational Investigation of Shocked Heterogeneous Materials with Application to Large Impact Craters

NASA Technical Reports Server (NTRS)

Crawford, D. A.; Barnouin-Jha, O. S.; Cintala, M. J.

2003-01-01

The propagation of shock waves through target materials is strongly influenced by the presence of small-scale structure, fractures, physical and chemical heterogeneities. Pre-existing fractures often create craters that appear square in outline (e.g. Meteor Crater). Reverberations behind the shock from the presence of physical heterogeneity have been proposed as a mechanism for transient weakening of target materials. Pre-existing fractures can also affect melt generation. In this study, we are attempting to bridge the gap in numerical modeling between the micro-scale and the continuum, the so-called meso-scale. To accomplish this, we are developing a methodology to be used in the shock physics hydrocode (CTH) using Monte-Carlo-type methods to investigate the shock properties of heterogeneous materials. By comparing the results of numerical experiments at the micro-scale with experimental results and by using statistical techniques to evaluate the performance of simple constitutive models, we hope to embed the effect of physical heterogeneity into the field variables (pressure, stress, density, velocity) allowing us to directly imprint the effects of micro-scale heterogeneity at the continuum level without incurring high computational cost.

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

Numerical simulations of continuum-driven winds of super-Eddington stars

NASA Astrophysics Data System (ADS)

van Marle, A. J.; Owocki, S. P.; Shaviv, N. J.

2008-09-01

We present the results of numerical simulations of continuum-driven winds of stars that exceed the Eddington limit and compare these against predictions from earlier analytical solutions. Our models are based on the assumption that the stellar atmosphere consists of clumped matter, where the individual clumps have a much larger optical thickness than the matter between the clumps. This `porosity' of the stellar atmosphere reduces the coupling between radiation and matter, since photons tend to escape through the more tenuous gas between the clumps. This allows a star that formally exceeds the Eddington limit to remain stable, yet produce a steady outflow from the region where the clumps become optically thin. We have made a parameter study of wind models for a variety of input conditions in order to explore the properties of continuum-driven winds. The results show that the numerical simulations reproduce quite closely the analytical scalings. The mass-loss rates produced in our models are much larger than can be achieved by line driving. This makes continuum driving a good mechanism to explain the large mass-loss and flow speeds of giant outbursts, as observed in η Carinae and other luminous blue variable stars. Continuum driving may also be important in population III stars, since line driving becomes ineffective at low metallicities. We also explore the effect of photon tiring and the limits it places on the wind parameters.

Characteristic dynamics near two coalescing eigenvalues incorporating continuum threshold effects

NASA Astrophysics Data System (ADS)

Garmon, Savannah; Ordonez, Gonzalo

2017-06-01

It has been reported in the literature that the survival probability P(t) near an exceptional point where two eigenstates coalesce should generally exhibit an evolution P (t ) ˜t2e-Γ t, in which Γ is the decay rate of the coalesced eigenstate; this has been verified in a microwave billiard experiment [B. Dietz et al., Phys. Rev. E 75, 027201 (2007)]. However, the heuristic effective Hamiltonian that is usually employed to obtain this result ignores the possible influence of the continuum threshold on the dynamics. By contrast, in this work we employ an analytical approach starting from the microscopic Hamiltonian representing two simple models in order to show that the continuum threshold has a strong influence on the dynamics near exceptional points in a variety of circumstances. To report our results, we divide the exceptional points in Hermitian open quantum systems into two cases: at an EP2A two virtual bound states coalesce before forming a resonance, anti-resonance pair with complex conjugate eigenvalues, while at an EP2B two resonances coalesce before forming two different resonances. For the EP2B, which is the case studied in the microwave billiard experiment, we verify that the survival probability exhibits the previously reported modified exponential decay on intermediate time scales, but this is replaced with an inverse power law on very long time scales. Meanwhile, for the EP2A the influence from the continuum threshold is so strong that the evolution is non-exponential on all time scales and the heuristic approach fails completely. When the EP2A appears very near the threshold, we obtain the novel evolution P (t ) ˜1 -C1√{t } on intermediate time scales, while further away the parabolic decay (Zeno dynamics) on short time scales is enhanced.

Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

PubMed Central

Mitran, Sorin

2013-01-01

The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough, upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale. PMID:23729842

Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

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

Mitran, Sorin, E-mail: mitran@unc.edu

2013-07-01

The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough,more » upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale.« less

Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

NASA Astrophysics Data System (ADS)

Mitran, Sorin

2013-07-01

The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough, upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale.

Coarse-Grained Models for Protein-Cell Membrane Interactions

PubMed Central

Bradley, Ryan; Radhakrishnan, Ravi

2015-01-01

The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which proteins modulate membrane physics. Linking these models across time and length scales in a multiscale model explains how atomistic information propagates to larger scales. This paper reviews continuum modeling and coarse-grained molecular dynamics methods, which connect atomistic simulations and single-molecule experiments with the observed microscopic or mesoscale properties of soft-matter systems essential to our understanding of cells, particularly those involved in sculpting and remodeling cell membranes. PMID:26613047

Multiscale musculoskeletal modelling, data–model fusion and electromyography-informed modelling

PubMed Central

Zhang, J.; Heidlauf, T.; Sartori, M.; Besier, T.; Röhrle, O.; Lloyd, D.

2016-01-01

This paper proposes methods and technologies that advance the state of the art for modelling the musculoskeletal system across the spatial and temporal scales; and storing these using efficient ontologies and tools. We present population-based modelling as an efficient method to rapidly generate individual morphology from only a few measurements and to learn from the ever-increasing supply of imaging data available. We present multiscale methods for continuum muscle and bone models; and efficient mechanostatistical methods, both continuum and particle-based, to bridge the scales. Finally, we examine both the importance that muscles play in bone remodelling stimuli and the latest muscle force prediction methods that use electromyography-assisted modelling techniques to compute musculoskeletal forces that best reflect the underlying neuromuscular activity. Our proposal is that, in order to have a clinically relevant virtual physiological human, (i) bone and muscle mechanics must be considered together; (ii) models should be trained on population data to permit rapid generation and use underlying principal modes that describe both muscle patterns and morphology; and (iii) these tools need to be available in an open-source repository so that the scientific community may use, personalize and contribute to the database of models. PMID:27051510

The outdoor situational fear inventory: a newer measure of an older instrument

Treesearch

Anderson B. Young; Alan Ewert; Sharon Todd; Thomas Steele; Thomas Quinn

1995-01-01

This study examined the relationship of two methods of scaling the Outdoor Situational Fear Inventory - continuum scaling and the more easily scored certainty method of scaling. Although item-by-item correlations varied widely, overall and subscale score relationships were strong. The data also suggested ways to clarify interpretations of earlier continuum scaled OSFI...

Scaled lattice fermion fields, stability bounds, and regularity

NASA Astrophysics Data System (ADS)

O'Carroll, Michael; Faria da Veiga, Paulo A.

2018-02-01

We consider locally gauge-invariant lattice quantum field theory models with locally scaled Wilson-Fermi fields in d = 1, 2, 3, 4 spacetime dimensions. The use of scaled fermions preserves Osterwalder-Seiler positivity and the spectral content of the models (the decay rates of correlations are unchanged in the infinite lattice). In addition, it also results in less singular, more regular behavior in the continuum limit. Precisely, we treat general fermionic gauge and purely fermionic lattice models in an imaginary-time functional integral formulation. Starting with a hypercubic finite lattice Λ ⊂(aZ ) d, a ∈ (0, 1], and considering the partition function of non-Abelian and Abelian gauge models (the free fermion case is included) neglecting the pure gauge interactions, we obtain stability bounds uniformly in the lattice spacing a ∈ (0, 1]. These bounds imply, at least in the subsequential sense, the existence of the thermodynamic (Λ ↗ (aZ ) d) and the continuum (a ↘ 0) limits. Specializing to the U(1) gauge group, the known non-intersecting loop expansion for the d = 2 partition function is extended to d = 3 and the thermodynamic limit of the free energy is shown to exist with a bound independent of a ∈ (0, 1]. In the case of scaled free Fermi fields (corresponding to a trivial gauge group with only the identity element), spectral representations are obtained for the partition function, free energy, and correlations. The thermodynamic and continuum limits of the free fermion free energy are shown to exist. The thermodynamic limit of n-point correlations also exist with bounds independent of the point locations and a ∈ (0, 1], and with no n! dependence. Also, a time-zero Hilbert-Fock space is constructed, as well as time-zero, spatially pointwise scaled fermion creation operators which are shown to be norm bounded uniformly in a ∈ (0, 1]. The use of our scaled fields since the beginning allows us to extract and isolate the singularities of the free energy when a ↘ 0.

Model Reduction in Biomechanics

NASA Astrophysics Data System (ADS)

Feng, Yan

The mechanical characteristic of the cell is primarily performed by the cytoskeleton. Microtubules, actin, and intermediate filaments are the three main cytoskeletal polymers. Of these, microtubules are the stiffest and have multiple functions within a cell that include: providing tracks for intracellular transport, transmitting the mechanical force necessary for cell division during mitosis, and providing sufficient stiffness for propulsion in flagella and cilia. Microtubule mechanics has been studied by a variety of methods: detailed molecular dynamics (MD), coarse-grained models, engineering type models, and elastic continuum models. In principle, atomistic MD simulations should be able to predict all desired mechanical properties of a single molecule, however, in practice the large computational resources are required to carry out a simulation of larger biomolecular system. Due to the limited accessibility using even the most ambitious all-atom models and the demand for the multiscale molecular modeling and simulation, the emergence of the reduced models is critically important to provide the capability for investigating the biomolecular dynamics that are critical to many biological processes. Then the coarse-grained models, such as elastic network models and anisotropic network models, have been shown to bequite accurate in predicting microtubule mechanical response, but still requires significant computational resources. On the other hand, the microtubule is treated as comprising materials with certain continuum material properties. Such continuum models, especially Euler-Bernoulli beam models, are often used to extract mechanical parameters from experimental results. The microtubule is treated as comprising materials with certain continuum material properties. Such continuum models, especially Euler-Bernoulli beam models in which the biomolecular system is assumed as homogeneous isotropic materials with solid cross-sections, are often used to extract mechanical parameters from experimental results. However, in real biological world, these homogeneous and isotropic assumptions are usually invalidate. Thus, instead of using hypothesized model, a specific continuum model at mesoscopic scale can be introduced based upon data reduction of the results from molecular simulations at atomistic level. Once a continuum model is established, it can provide details on the distribution of stresses and strains induced within the biomolecular system which is useful in determining the distribution and transmission of these forces to the cytoskeletal and sub-cellular components, and help us gain a better understanding in cell mechanics. A data-driven model reduction approach to the problem of microtubule mechanics as an application is present, a beam element is constructed for microtubules based upon data reduction of the results from molecular simulation of the carbon backbone chain of alphabeta-tubulin dimers. The data base of mechanical responses to various types of loads from molecular simulation is reduced to dominant modes. The dominant modes are subsequently used to construct the stiffness matrix of a beam element that captures the anisotropic behavior and deformation mode coupling that arises from a microtubule's spiral structure. In contrast to standard Euler-Bernoulli or Timoshenko beam elements, the link between forces and node displacements results not from hypothesized deformation behavior, but directly from the data obtained by molecular scale simulation. Differences between the resulting microtubule data-driven beam model (MTDDBM) and standard beam elements are presented, with a focus on coupling of bending, stretch, shear deformations. The MTDDBM is just as economical to use as a standard beam element, and allows accurate reconstruction of the mechanical behavior of structures within a cell as exemplified in a simple model of a component element of the mitotic spindle.

Coupling lattice Boltzmann and continuum equations for flow and reactive transport in porous media.

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

Coon, Ethan; Porter, Mark L.; Kang, Qinjun

2012-06-18

In spatially and temporally localized instances, capturing sub-reservoir scale information is necessary. Capturing sub-reservoir scale information everywhere is neither necessary, nor computationally possible. The lattice Boltzmann Method for solving pore-scale systems. At the pore-scale, LBM provides an extremely scalable, efficient way of solving Navier-Stokes equations on complex geometries. Coupling pore-scale and continuum scale systems via domain decomposition. By leveraging the interpolations implied by pore-scale and continuum scale discretizations, overlapping Schwartz domain decomposition is used to ensure continuity of pressure and flux. This approach is demonstrated on a fractured medium, in which Navier-Stokes equations are solved within the fracture while Darcy'smore » equation is solved away from the fracture Coupling reactive transport to pore-scale flow simulators allows hybrid approaches to be extended to solve multi-scale reactive transport.« less

Transport Phenomena of Water in Molecular Fluidic Channels

PubMed Central

Vo, Truong Quoc; Kim, BoHung

2016-01-01

In molecular-level fluidic transport, where the discrete characteristics of a molecular system are not negligible (in contrast to a continuum description), the response of the molecular water system might still be similar to the continuum description if the time and ensemble averages satisfy the ergodic hypothesis and the scale of the average is enough to recover the classical thermodynamic properties. However, even in such cases, the continuum description breaks down on the material interfaces. In short, molecular-level liquid flows exhibit substantially different physics from classical fluid transport theories because of (i) the interface/surface force field, (ii) thermal/velocity slip, (iii) the discreteness of fluid molecules at the interface and (iv) local viscosity. Therefore, in this study, we present the result of our investigations using molecular dynamics (MD) simulations with continuum-based energy equations and check the validity and limitations of the continuum hypothesis. Our study shows that when the continuum description is subjected to the proper treatment of the interface effects via modified boundary conditions, the so-called continuum-based modified-analytical solutions, they can adequately predict nanoscale fluid transport phenomena. The findings in this work have broad effects in overcoming current limitations in modeling/predicting the fluid behaviors of molecular fluidic devices. PMID:27650138

Integrating wetland connectivity into models for watershed-scale analyses: Current and future approaches

EPA Science Inventory

Geographically isolated wetlands (GIW), or wetlands embedded in uplands, exist along a spatial and temporal hydrologic connectivity continuum to downstream waters. Via these connections and disconnections, GIWs provide numerous hydrological, biogeochemical, and biological functio...

Evidence against the continuum structure underlying motivation measures derived from self-determination theory.

PubMed

Chemolli, Emanuela; Gagné, Marylène

2014-06-01

Self-determination theory (SDT) proposes a multidimensional conceptualization of motivation in which the different regulations are said to fall along a continuum of self-determination. The continuum has been used as a basis for using a relative autonomy index as a means to create motivational scores. Rasch analysis was used to verify the continuum structure of the Multidimensional Work Motivation Scale and of the Academic Motivation Scale. We discuss the concept of continuum against SDT's conceptualization of motivation and argue against the use of the relative autonomy index on the grounds that evidence for a continuum structure underlying the regulations is weak and because the index is statistically problematic. We suggest exploiting the full richness of SDT's multidimensional conceptualization of motivation through the use of alternative scoring methods when investigating motivational dynamics across life domains.

A contribution to the modeling of metal plasticity and fracture: From continuum to discrete descriptions

NASA Astrophysics Data System (ADS)

Keralavarma, Shyam Mohan

The objective of this dissertation is to further the understanding of inelastic behavior in metallic materials. Despite the increasing use of polymeric composites in aircraft structures, high specific strength metals continue to be used in key components such as airframe, fuselage, wings, landing gear and hot engine parts. Design of metallic structures subjected to thermomechanical extremes in aerospace, automotive and nuclear applications requires consideration of the plasticity, creep and fracture behavior of these materials. Consideration of inelasticity and damage processes is also important in the design of metallic components used in functional applications such as thin films, flexible electronics and micro electro mechanical systems. Fracture mechanics has been largely successful in modeling damage and failure phenomena in a host of engineering materials. In the context of ductile metals, the Gurson void growth model remains one of the most successful and widely used models. However, some well documented limitations of the model in quantitative prediction of the fracture strains and failure modes at low triaxialities may be traceable to the limited representation of the damage microstructure in the model. In the first part of this dissertation, we develop an extended continuum model of void growth that takes into account details of the material microstructure such as the texture of the plastically deforming matrix and the evolution of the void shape. The need for such an extension is motivated by a detailed investigation of the effects of the two types of anisotropy on the materials' effective response using finite element analysis. The model is derived using the Hill--Mandel homogenization theory and an approximate limit analysis of a porous representative volume element. Comparisons with several numerical studies are presented towards a partial validation of the analytical model. Inelastic phenomena such as plasticity and creep result from the collective behavior of a large number of nano and micro scale defects such as dislocations, vacancies and grain boundaries. Continuum models relate macroscopically observable quantities such as stress and strain by coarse graining the discrete defect microstructure. While continuum models provide a good approximation for the effective behavior of bulk materials, several deviations have been observed in experiments at small scales such as an intrinsic size dependence of the material strength. Discrete dislocation dynamics (DD) is a mesoscale method for obtaining the mechanical response of a material by direct simulation of the motion and interactions of dislocations. The model incorporates an intrinsic length scale in the dislocation Burgers vector and potentially allows for size dependent mechanical behavior to emerge naturally from the dynamics of the dislocation ensemble. In the second part of this dissertation, a simplified twodimensional DD model is employed to study several phenomena of practical interest such as strain hardening under homogeneous deformation, growth of microvoids in a crystalline matrix and creep of single crystals at elevated temperatures. These studies have been enabled by several recent enhancements to the existing two-dimensional DD framework described in Chapter V. The main contributions from this research are: (i) development of a fully anisotropic continuum model of void growth for use in ductile fracture simulations and (ii) enhancing the capabilities of an existing two-dimensional DD framework for large scale simulations in complex domains and at elevated temperatures.

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

Multiscaling for systems with a broad continuum of characteristic lengths and times: Structural transitions in nanocomposites.

PubMed

Pankavich, S; Ortoleva, P

2010-06-01

The multiscale approach to N-body systems is generalized to address the broad continuum of long time and length scales associated with collective behaviors. A technique is developed based on the concept of an uncountable set of time variables and of order parameters (OPs) specifying major features of the system. We adopt this perspective as a natural extension of the commonly used discrete set of time scales and OPs which is practical when only a few, widely separated scales exist. The existence of a gap in the spectrum of time scales for such a system (under quasiequilibrium conditions) is used to introduce a continuous scaling and perform a multiscale analysis of the Liouville equation. A functional-differential Smoluchowski equation is derived for the stochastic dynamics of the continuum of Fourier component OPs. A continuum of spatially nonlocal Langevin equations for the OPs is also derived. The theory is demonstrated via the analysis of structural transitions in a composite material, as occurs for viral capsids and molecular circuits.

Parallel multiscale simulations of a brain aneurysm

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

Grinberg, Leopold; Fedosov, Dmitry A.; Karniadakis, George Em, E-mail: george_karniadakis@brown.edu

2013-07-01

Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multiscale simulations of platelet depositions on the wall of a brain aneurysm.more » The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier–Stokes solver NεκTαr. The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers (NεκTαr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300 K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in future work.« less

Multiscale Aspects of Modeling Gas-Phase Nanoparticle Synthesis

PubMed Central

Buesser, B.; Gröhn, A.J.

2013-01-01

Aerosol reactors are utilized to manufacture nanoparticles in industrially relevant quantities. The development, understanding and scale-up of aerosol reactors can be facilitated with models and computer simulations. This review aims to provide an overview of recent developments of models and simulations and discuss their interconnection in a multiscale approach. A short introduction of the various aerosol reactor types and gas-phase particle dynamics is presented as a background for the later discussion of the models and simulations. Models are presented with decreasing time and length scales in sections on continuum, mesoscale, molecular dynamics and quantum mechanics models. PMID:23729992

Anomalous properties of the acoustic excitations in glasses on the mesoscopic length scale.

PubMed

Monaco, Giulio; Mossa, Stefano

2009-10-06

The low-temperature thermal properties of dielectric crystals are governed by acoustic excitations with large wavelengths that are well described by plane waves. This is the Debye model, which rests on the assumption that the medium is an elastic continuum, holds true for acoustic wavelengths large on the microscopic scale fixed by the interatomic spacing, and gradually breaks down on approaching it. Glasses are characterized as well by universal low-temperature thermal properties that are, however, anomalous with respect to those of the corresponding crystalline phases. Related universal anomalies also appear in the low-frequency vibrational density of states and, despite a longstanding debate, remain poorly understood. By using molecular dynamics simulations of a model monatomic glass of extremely large size, we show that in glasses the structural disorder undermines the Debye model in a subtle way: The elastic continuum approximation for the acoustic excitations breaks down abruptly on the mesoscopic, medium-range-order length scale of approximately 10 interatomic spacings, where it still works well for the corresponding crystalline systems. On this scale, the sound velocity shows a marked reduction with respect to the macroscopic value. This reduction turns out to be closely related to the universal excess over the Debye model prediction found in glasses at frequencies of approximately 1 THz in the vibrational density of states or at temperatures of approximately 10 K in the specific heat.

Error due to unresolved scales in estimation problems for atmospheric data assimilation

NASA Astrophysics Data System (ADS)

Janjic, Tijana

The error arising due to unresolved scales in data assimilation procedures is examined. The problem of estimating the projection of the state of a passive scalar undergoing advection at a sequence of times is considered. The projection belongs to a finite- dimensional function space and is defined on the continuum. Using the continuum projection of the state of a passive scalar, a mathematical definition is obtained for the error arising due to the presence, in the continuum system, of scales unresolved by the discrete dynamical model. This error affects the estimation procedure through point observations that include the unresolved scales. In this work, two approximate methods for taking into account the error due to unresolved scales and the resulting correlations are developed and employed in the estimation procedure. The resulting formulas resemble the Schmidt-Kalman filter and the usual discrete Kalman filter, respectively. For this reason, the newly developed filters are called the Schmidt-Kalman filter and the traditional filter. In order to test the assimilation methods, a two- dimensional advection model with nonstationary spectrum was developed for passive scalar transport in the atmosphere. An analytical solution on the sphere was found depicting the model dynamics evolution. Using this analytical solution the model error is avoided, and the error due to unresolved scales is the only error left in the estimation problem. It is demonstrated that the traditional and the Schmidt- Kalman filter work well provided the exact covariance function of the unresolved scales is known. However, this requirement is not satisfied in practice, and the covariance function must be modeled. The Schmidt-Kalman filter cannot be computed in practice without further approximations. Therefore, the traditional filter is better suited for practical use. Also, the traditional filter does not require modeling of the full covariance function of the unresolved scales, but only modeling of the covariance matrix obtained by evaluating the covariance function at the observation points. We first assumed that this covariance matrix is stationary and that the unresolved scales are not correlated between the observation points, i.e., the matrix is diagonal, and that the values along the diagonal are constant. Tests with these assumptions were unsuccessful, indicating that a more sophisticated model of the covariance is needed for assimilation of data with nonstationary spectrum. A new method for modeling the covariance matrix based on an extended set of modeling assumptions is proposed. First, it is assumed that the covariance matrix is diagonal, that is, that the unresolved scales are not correlated between the observation points. It is postulated that the values on the diagonal depend on a wavenumber that is characteristic for the unresolved part of the spectrum. It is further postulated that this characteristic wavenumber can be diagnosed from the observations and from the estimate of the projection of the state that is being estimated. It is demonstrated that the new method successfully overcomes previously encountered difficulties.

The Soccer Ball Model: A Useful Visualization Protocol for Scaling Concepts in Continua

ERIC Educational Resources Information Center

Arce, Pedro E.; Pascal, Jennifer; Torres, Cynthia

2010-01-01

When studying the physics of transport, it is necessary to develop conservation equations, and the concept of a continuum scale must be introduced. Most textbooks do not address this issue, assuming that the mathematical steps are familiar to the learner. In fact, students are introduced to physical concepts, such as mass, momentum, and energy for…

Learning to Teach for Social Justice-Beliefs Scale: An Application of Rasch Measurement Principles

ERIC Educational Resources Information Center

Ludlow, Larry H.; Enterline, Sarah E.; Cochran-Smith, Marilyn

2008-01-01

The authors illustrate how a Rasch model can guide the development of a new affective measurement instrument--the Learning to Teach for Social Justice--Beliefs scale. The results provide strong evidence of a meaningful continuum of attitudes about teaching for social justice ranging from those easier to endorse to those more difficult to endorse.…

Differential porosimetry and permeametry for random porous media.

PubMed

Hilfer, R; Lemmer, A

2015-07-01

Accurate determination of geometrical and physical properties of natural porous materials is notoriously difficult. Continuum multiscale modeling has provided carefully calibrated realistic microstructure models of reservoir rocks with floating point accuracy. Previous measurements using synthetic microcomputed tomography (μ-CT) were based on extrapolation of resolution-dependent properties for discrete digitized approximations of the continuum microstructure. This paper reports continuum measurements of volume and specific surface with full floating point precision. It also corrects an incomplete description of rotations in earlier publications. More importantly, the methods of differential permeametry and differential porosimetry are introduced as precision tools. The continuum microstructure chosen to exemplify the methods is a homogeneous, carefully calibrated and characterized model for Fontainebleau sandstone. The sample has been publicly available since 2010 on the worldwide web as a benchmark for methodical studies of correlated random media. High-precision porosimetry gives the volume and internal surface area of the sample with floating point accuracy. Continuum results with floating point precision are compared to discrete approximations. Differential porosities and differential surface area densities allow geometrical fluctuations to be discriminated from discretization effects and numerical noise. Differential porosimetry and Fourier analysis reveal subtle periodic correlations. The findings uncover small oscillatory correlations with a period of roughly 850μm, thus implying that the sample is not strictly stationary. The correlations are attributed to the deposition algorithm that was used to ensure the grain overlap constraint. Differential permeabilities are introduced and studied. Differential porosities and permeabilities provide scale-dependent information on geometry fluctuations, thereby allowing quantitative error estimates.

On the value of surface saturated area dynamics mapped with thermal infrared imagery for modeling the hillslope-riparian-stream continuum

NASA Astrophysics Data System (ADS)

Glaser, Barbara; Klaus, Julian; Frei, Sven; Frentress, Jay; Pfister, Laurent; Hopp, Luisa

2016-10-01

The highly dynamic processes within a hillslope-riparian-stream (HRS) continuum are known to affect streamflow generation, but are yet not fully understood. Within this study, we simulated a headwater HRS continuum in western Luxembourg with an integrated hydrologic surface subsurface model (HydroGeoSphere). The model was setup with thorough consideration of catchment-specific attributes and we performed a multicriteria model evaluation (4 years) with special focus on the temporally varying spatial patterns of surface saturation. We used a portable thermal infrared (TIR) camera to map surface saturation with a high spatial resolution and collected 20 panoramic snapshots of the riparian zone (approx. 10 m × 20 m) under different hydrologic conditions. Qualitative and quantitative comparison of the processed TIR panoramas and the corresponding model output panoramas revealed a good agreement between spatiotemporal dynamic model and field surface saturation patterns. A double logarithmic linear relationship between surface saturation extent and discharge was similar for modeled and observed data. This provided confidence in the capability of an integrated hydrologic surface subsurface model to represent temporal and spatial water flux dynamics at small (HRS continuum) scales. However, model scenarios with different parameterizations of the riparian zone showed that discharge and surface saturation were controlled by different parameters and hardly influenced each other. Surface saturation only affected very fast runoff responses with a small volumetric contribution to stream discharge, indicating that the dynamic surface saturation in the riparian zone does not necessarily imply a major control on runoff generation.

Atomistic to Continuum Multiscale and Multiphysics Simulation of NiTi Shape Memory Alloy

NASA Astrophysics Data System (ADS)

Gur, Sourav

Shape memory alloys (SMAs) are materials that show reversible, thermo-elastic, diffusionless, displacive (solid to solid) phase transformation, due to the application of temperature and/ or stress (/strain). Among different SMAs, NiTi is a popular one. NiTi shows reversible phase transformation, the shape memory effect (SME), where irreversible deformations are recovered upon heating, and superelasticity (SE), where large strains imposed at high enough temperatures are fully recovered. Phase transformation process in NiTi SMA is a very complex process that involves the competition between developed internal strain and phonon dispersion instability. In NiTi SMA, phase transformation occurs over a wide range of temperature and/ or stress (strain) which involves, evolution of different crystalline phases (cubic austenite i.e. B2, different monoclinic variant of martensite i.e. B19', and orthorhombic B19 or BCO structures). Further, it is observed from experimental and computational studies that the evolution kinetics and growth rate of different phases in NiTi SMA vary significantly over a wide spectrum of spatio-temporal scales, especially with length scales. At nano-meter length scale, phase transformation temperatures, critical transformation stress (or strain) and phase fraction evolution change significantly with sample or simulation cell size and grain size. Even, below a critical length scale, the phase transformation process stops. All these aspects make NiTi SMA very interesting to the science and engineering research community and in this context, the present focuses on the following aspects. At first this study address the stability, evolution and growth kinetics of different phases (B2 and variants of B19'), at different length scales, starting from the atomic level and ending at the continuum macroscopic level. The effects of simulation cell size, grain size, and presence of free surface and grain boundary on the phase transformation process (transformation temperature, phase fraction evolution kinetics due to temperature) are also demonstrated herein. Next, to couple and transfer the statistical information of length scale dependent phase transformation process, multiscale/ multiphysics methods are used. Here, the computational difficulty from the fact that the representative governing equations (i.e. different sub-methods such as molecular dynamics simulations, phase field simulations and continuum level constitutive/ material models) are only valid or can be implemented over a range of spatiotemporal scales. Therefore, in the present study, a wavelet based multiscale coupling method is used, where simulation results (phase fraction evolution kinetics) from different sub-methods are linked via concurrent multiscale coupling fashion. Finally, these multiscale/ multiphysics simulation results are used to develop/ modify the macro/ continuum scale thermo-mechanical constitutive relations for NiTi SMA. Finally, the improved material model is used to model new devices, such as thermal diodes and smart dampers.

Pore scale study of multiphase multicomponent reactive transport during CO 2 dissolution trapping

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

Chen, Li; Wang, Mengyi; Kang, Qinjun

Solubility trapping is crucial for permanent CO 2 sequestration in deep saline aquifers. For the first time, a pore-scale numerical method is developed to investigate coupled scCO 2-water two-phase flow, multicomponent (CO 2(aq), H +, HCO 3 –, CO 3 2 – and OH –) mass transport, heterogeneous interfacial dissolution reaction, and homogeneous dissociation reactions. Pore-scale details of evolutions of multiphase distributions and concentration fields are presented and discussed. Time evolutions of several variables including averaged CO 2(aq) concentration, scCO 2 saturation, and pH value are analyzed. Specific interfacial length, an important variable which cannot be determined but is requiredmore » by continuum models, is investigated in detail. Mass transport coefficient or efficient dissolution rate is also evaluated. The pore-scale results show strong non-equilibrium characteristics during solubility trapping due to non-uniform distributions of multiphase as well as slow mass transport process. Complicated coupling mechanisms between multiphase flow, mass transport and chemical reactions are also revealed. Lastly, effects of wettability are also studied. The pore-scale studies provide deep understanding of non-linear non-equilibrium multiple physicochemical processes during CO 2 solubility trapping processes, and also allow to quantitatively predict some important empirical relationships, such as saturation-interfacial surface area, for continuum models.« less

Pore scale study of multiphase multicomponent reactive transport during CO 2 dissolution trapping

DOE PAGES

Chen, Li; Wang, Mengyi; Kang, Qinjun; ...

2018-04-26

Solubility trapping is crucial for permanent CO 2 sequestration in deep saline aquifers. For the first time, a pore-scale numerical method is developed to investigate coupled scCO 2-water two-phase flow, multicomponent (CO 2(aq), H +, HCO 3 –, CO 3 2 – and OH –) mass transport, heterogeneous interfacial dissolution reaction, and homogeneous dissociation reactions. Pore-scale details of evolutions of multiphase distributions and concentration fields are presented and discussed. Time evolutions of several variables including averaged CO 2(aq) concentration, scCO 2 saturation, and pH value are analyzed. Specific interfacial length, an important variable which cannot be determined but is requiredmore » by continuum models, is investigated in detail. Mass transport coefficient or efficient dissolution rate is also evaluated. The pore-scale results show strong non-equilibrium characteristics during solubility trapping due to non-uniform distributions of multiphase as well as slow mass transport process. Complicated coupling mechanisms between multiphase flow, mass transport and chemical reactions are also revealed. Lastly, effects of wettability are also studied. The pore-scale studies provide deep understanding of non-linear non-equilibrium multiple physicochemical processes during CO 2 solubility trapping processes, and also allow to quantitatively predict some important empirical relationships, such as saturation-interfacial surface area, for continuum models.« less

Pore scale study of multiphase multicomponent reactive transport during CO2 dissolution trapping

NASA Astrophysics Data System (ADS)

Chen, Li; Wang, Mengyi; Kang, Qinjun; Tao, Wenquan

2018-06-01

Solubility trapping is crucial for permanent CO2 sequestration in deep saline aquifers. For the first time, a pore-scale numerical method is developed to investigate coupled scCO2-water two-phase flow, multicomponent (CO2(aq), H+, HCO3-, CO32- and OH-) mass transport, heterogeneous interfacial dissolution reaction, and homogeneous dissociation reactions. Pore-scale details of evolutions of multiphase distributions and concentration fields are presented and discussed. Time evolutions of several variables including averaged CO2(aq) concentration, scCO2 saturation, and pH value are analyzed. Specific interfacial length, an important variable which cannot be determined but is required by continuum models, is investigated in detail. Mass transport coefficient or efficient dissolution rate is also evaluated. The pore-scale results show strong non-equilibrium characteristics during solubility trapping due to non-uniform distributions of multiphase as well as slow mass transport process. Complicated coupling mechanisms between multiphase flow, mass transport and chemical reactions are also revealed. Finally, effects of wettability are also studied. The pore-scale studies provide deep understanding of non-linear non-equilibrium multiple physicochemical processes during CO2 solubility trapping processes, and also allow to quantitatively predict some important empirical relationships, such as saturation-interfacial surface area, for continuum models.

A multi-scale Lattice Boltzmann model for simulating solute transport in 3D X-ray micro-tomography images of aggregated porous materials

NASA Astrophysics Data System (ADS)

Zhang, Xiaoxian; Crawford, John W.; Flavel, Richard J.; Young, Iain M.

2016-10-01

The Lattice Boltzmann (LB) model and X-ray computed tomography (CT) have been increasingly used in combination over the past decade to simulate water flow and chemical transport at pore scale in porous materials. Because of its limitation in resolution and the hierarchical structure of most natural soils, the X-ray CT tomography can only identify pores that are greater than its resolution and treats other pores as solid. As a result, the so-called solid phase in X-ray images may in reality be a grey phase, containing substantial connected pores capable of conducing fluids and solute. Although modified LB models have been developed to simulate fluid flow in such media, models for solute transport are relatively limited. In this paper, we propose a LB model for simulating solute transport in binary soil images containing permeable solid phase. The model is based on the single-relaxation time approach and uses a modified partial bounce-back method to describe the resistance caused by the permeable solid phase to chemical transport. We derive the relationship between the diffusion coefficient and the parameter introduced in the partial bounce-back method, and test the model against analytical solution for movement of a pulse of tracer. We also validate it against classical finite volume method for solute diffusion in a simple 2D image, and then apply the model to a soil image acquired using X-ray tomography at resolution of 30 μm in attempts to analyse how the ability of the solid phase to diffuse solute at micron-scale affects the behaviour of the solute at macro-scale after a volumetric average. Based on the simulated results, we discuss briefly the danger in interpreting experimental results using the continuum model without fully understanding the pore-scale processes, as well as the potential of using pore-scale modelling and tomography to help improve the continuum models.

Dynamic Behavior of Sand: Annual Report FY 11

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

Antoun, T; Herbold, E; Johnson, S

2012-03-15

Currently, design of earth-penetrating munitions relies heavily on empirical relationships to estimate behavior, making it difficult to design novel munitions or address novel target situations without expensive and time-consuming full-scale testing with relevant system and target characteristics. Enhancing design through numerical studies and modeling could help reduce the extent and duration of full-scale testing if the models have enough fidelity to capture all of the relevant parameters. This can be separated into three distinct problems: that of the penetrator structural and component response, that of the target response, and that of the coupling between the two. This project focuses onmore » enhancing understanding of the target response, specifically granular geomaterials, where the temporal and spatial multi-scale nature of the material controls its response. As part of the overarching goal of developing computational capabilities to predict the performance of conventional earth-penetrating weapons, this project focuses specifically on developing new models and numerical capabilities for modeling sand response in ALE3D. There is general recognition that granular materials behave in a manner that defies conventional continuum approaches which rely on response locality and which degrade in the presence of strong response nonlinearities, localization, and phase gradients. There are many numerical tools available to address parts of the problem. However, to enhance modeling capability, this project is pursuing a bottom-up approach of building constitutive models from higher fidelity, smaller spatial scale simulations (rather than from macro-scale observations of physical behavior as is traditionally employed) that are being augmented to address the unique challenges of mesoscale modeling of dynamically loaded granular materials. Through understanding response and sensitivity at the grain-scale, it is expected that better reduced order representations of response can be formulated at the continuum scale as illustrated in Figure 1 and Figure 2. The final result of this project is to implement such reduced order models in the ALE3D material library for general use.« less

Continuum Damage Mechanics Models for the Analysis of Progressive Failure in Open-Hole Tension Laminates

NASA Technical Reports Server (NTRS)

Song, Kyonchan; Li, Yingyong; Rose, Cheryl A.

2011-01-01

The performance of a state-of-the-art continuum damage mechanics model for interlaminar damage, coupled with a cohesive zone model for delamination is examined for failure prediction of quasi-isotropic open-hole tension laminates. Limitations of continuum representations of intra-ply damage and the effect of mesh orientation on the analysis predictions are discussed. It is shown that accurate prediction of matrix crack paths and stress redistribution after cracking requires a mesh aligned with the fiber orientation. Based on these results, an aligned mesh is proposed for analysis of the open-hole tension specimens consisting of different meshes within the individual plies, such that the element edges are aligned with the ply fiber direction. The modeling approach is assessed by comparison of analysis predictions to experimental data for specimen configurations in which failure is dominated by complex interactions between matrix cracks and delaminations. It is shown that the different failure mechanisms observed in the tests are well predicted. In addition, the modeling approach is demonstrated to predict proper trends in the effect of scaling on strength and failure mechanisms of quasi-isotropic open-hole tension laminates.

Linearized lattice Boltzmann method for micro- and nanoscale flow and heat transfer.

PubMed

Shi, Yong; Yap, Ying Wan; Sader, John E

2015-07-01

Ability to characterize the heat transfer in flowing gases is important for a wide range of applications involving micro- and nanoscale devices. Gas flows away from the continuum limit can be captured using the Boltzmann equation, whose analytical solution poses a formidable challenge. An efficient and accurate numerical simulation of the Boltzmann equation is thus highly desirable. In this article, the linearized Boltzmann Bhatnagar-Gross-Krook equation is used to develop a hierarchy of thermal lattice Boltzmann (LB) models based on half-space Gaussian-Hermite (GH) quadrature ranging from low to high algebraic precision, using double distribution functions. Simplified versions of the LB models in the continuum limit are also derived, and are shown to be consistent with existing thermal LB models for noncontinuum heat transfer reported in the literature. Accuracy of the proposed LB hierarchy is assessed by simulating thermal Couette flows for a wide range of Knudsen numbers. Effects of the underlying quadrature schemes (half-space GH vs full-space GH) and continuum-limit simplifications on computational accuracy are also elaborated. The numerical findings in this article provide direct evidence of improved computational capability of the proposed LB models for modeling noncontinuum flows and heat transfer at small length scales.

Nonlinear modelling of cancer: bridging the gap between cells and tumours

PubMed Central

Lowengrub, J S; Frieboes, H B; Jin, F; Chuang, Y-L; Li, X; Macklin, P; Wise, S M; Cristini, V

2010-01-01

Despite major scientific, medical and technological advances over the last few decades, a cure for cancer remains elusive. The disease initiation is complex, and including initiation and avascular growth, onset of hypoxia and acidosis due to accumulation of cells beyond normal physiological conditions, inducement of angiogenesis from the surrounding vasculature, tumour vascularization and further growth, and invasion of surrounding tissue and metastasis. Although the focus historically has been to study these events through experimental and clinical observations, mathematical modelling and simulation that enable analysis at multiple time and spatial scales have also complemented these efforts. Here, we provide an overview of this multiscale modelling focusing on the growth phase of tumours and bypassing the initial stage of tumourigenesis. While we briefly review discrete modelling, our focus is on the continuum approach. We limit the scope further by considering models of tumour progression that do not distinguish tumour cells by their age. We also do not consider immune system interactions nor do we describe models of therapy. We do discuss hybrid-modelling frameworks, where the tumour tissue is modelled using both discrete (cell-scale) and continuum (tumour-scale) elements, thus connecting the micrometre to the centimetre tumour scale. We review recent examples that incorporate experimental data into model parameters. We show that recent mathematical modelling predicts that transport limitations of cell nutrients, oxygen and growth factors may result in cell death that leads to morphological instability, providing a mechanism for invasion via tumour fingering and fragmentation. These conditions induce selection pressure for cell survivability, and may lead to additional genetic mutations. Mathematical modelling further shows that parameters that control the tumour mass shape also control its ability to invade. Thus, tumour morphology may serve as a predictor of invasiveness and treatment prognosis. PMID:20808719

Nonlinear modelling of cancer: bridging the gap between cells and tumours

NASA Astrophysics Data System (ADS)

Lowengrub, J. S.; Frieboes, H. B.; Jin, F.; Chuang, Y.-L.; Li, X.; Macklin, P.; Wise, S. M.; Cristini, V.

2010-01-01

Despite major scientific, medical and technological advances over the last few decades, a cure for cancer remains elusive. The disease initiation is complex, and including initiation and avascular growth, onset of hypoxia and acidosis due to accumulation of cells beyond normal physiological conditions, inducement of angiogenesis from the surrounding vasculature, tumour vascularization and further growth, and invasion of surrounding tissue and metastasis. Although the focus historically has been to study these events through experimental and clinical observations, mathematical modelling and simulation that enable analysis at multiple time and spatial scales have also complemented these efforts. Here, we provide an overview of this multiscale modelling focusing on the growth phase of tumours and bypassing the initial stage of tumourigenesis. While we briefly review discrete modelling, our focus is on the continuum approach. We limit the scope further by considering models of tumour progression that do not distinguish tumour cells by their age. We also do not consider immune system interactions nor do we describe models of therapy. We do discuss hybrid-modelling frameworks, where the tumour tissue is modelled using both discrete (cell-scale) and continuum (tumour-scale) elements, thus connecting the micrometre to the centimetre tumour scale. We review recent examples that incorporate experimental data into model parameters. We show that recent mathematical modelling predicts that transport limitations of cell nutrients, oxygen and growth factors may result in cell death that leads to morphological instability, providing a mechanism for invasion via tumour fingering and fragmentation. These conditions induce selection pressure for cell survivability, and may lead to additional genetic mutations. Mathematical modelling further shows that parameters that control the tumour mass shape also control its ability to invade. Thus, tumour morphology may serve as a predictor of invasiveness and treatment prognosis.

Controlling Guessing Bias in the Dichotomous Rasch Model Applied to a Large-Scale, Vertically Scaled Testing Program

PubMed Central

Andrich, David; Marais, Ida; Humphry, Stephen Mark

2015-01-01

Recent research has shown how the statistical bias in Rasch model difficulty estimates induced by guessing in multiple-choice items can be eliminated. Using vertical scaling of a high-profile national reading test, it is shown that the dominant effect of removing such bias is a nonlinear change in the unit of scale across the continuum. The consequence is that the proficiencies of the more proficient students are increased relative to those of the less proficient. Not controlling the guessing bias underestimates the progress of students across 7 years of schooling with important educational implications. PMID:29795871

Frequency Dependent Macro-dispersion Induced by Oscillatory Inputs and Spatial Heterogeneity

NASA Astrophysics Data System (ADS)

Rajabi, F.; Battiato, I.

2017-12-01

Elucidating flow and transport processes at the pore scale is the cornerstone of most hydrologic studies in the subsurface. This becomes even more imperative when the system is subject to a cyclic forcing. Such temporal variations with evolving heterogeneity of time scales spanning from days to years can influence transport phenomena at the pore level, e.g. yearly freeze/thaw in the thin active layer of soil above permafrost zone whose thickness increases throughout the thaw season. Moreover, understanding the interactions of different physical phenomena at the pore scale is key to predict the behavior at the continuum scale. Yet, the connection between periodic inputs at the pore scale and macrotransport is to a great extent unknown. In the spirit of homogenization technique, we derived a macrotime continuum-scale equation as well as expressions for the effective transport coefficients. The macrodispersion arises from contributions of molecular diffusion, spatial heterogeneity and time-dependent fluctuations. Moreover, we have quantified the solute spreading by effective dispersion in terms of dimensionless numbers (Pe, Da, and Strouhal), i.e. expressing the interplay of molecular diffusion, advection, reaction and signal frequency. Yet, as every macroscopic model, spatiotemporally averaged models can breakdown when certain criteria are violated. This makes the continuum scale equation a poor approximation for the processes at the pore scale. To this end, we also provide the conditions under which the space-time averaged equations accurately describe pore-scale processes. In addition, this study gives a robust evidence that transverse mixing can in fact benefit from fluctuating boundary forcing due to the interaction of temporal fluctuations and molecular diffusion. Furthermore, it provides a robust quantitative foundation for designing the desired systems since the interplay of geometry and external forcing has been directly connected to each other in terms of dimensionless (St) number. We compare our theoretical framework with data from an experiment performed on several micro-channels with different geometry and different frequencies of injection at the inlet. The proposed formulation is found to provide remarkably good predictions and correctly explain the experimental mixing dynamics.

Large-scale deformation associated with ridge subduction

USGS Publications Warehouse

Geist, E.L.; Fisher, M.A.; Scholl, D. W.

1993-01-01

Continuum models are used to investigate the large-scale deformation associated with the subduction of aseismic ridges. Formulated in the horizontal plane using thin viscous sheet theory, these models measure the horizontal transmission of stress through the arc lithosphere accompanying ridge subduction. Modelling was used to compare the Tonga arc and Louisville ridge collision with the New Hebrides arc and d'Entrecasteaux ridge collision, which have disparate arc-ridge intersection speeds but otherwise similar characteristics. Models of both systems indicate that diffuse deformation (low values of the effective stress-strain exponent n) are required to explain the observed deformation. -from Authors

The Continuum of Conflict and Control Relationship Scale (CCC-RS): Psychometrics for a Measure Designed to Discriminate among Types of Intimate Partner Violence

ERIC Educational Resources Information Center

Carlson, Ryan G.; Rogers, Tiffany L.; Wheeler, Naomi J.; Kelchner, Viki; Griffith, Sandy-Ann M.; Liu, Xun

2017-01-01

Intimate partner violence (IPV) classifications have treatment implications for couples. This study tested the psychometrics of the Continuum of Conflict and Control Relationship Scale (CCC-RS) and examined differences between violence severity and CCC-RS scales. A sample of 575 low-income, ethnically diverse participants contributed data. Results…

Scale effects in crystal plasticity

NASA Astrophysics Data System (ADS)

Padubidri Janardhanachar, Guruprasad

The goal of this research work is to further the understanding of crystal plasticity, particularly at reduced structural and material length scales. Fundamental understanding of plasticity is central to various challenges facing design and manufacturing of materials for structural and electronic device applications. The development of microstructurally tailored advanced metallic materials with enhanced mechanical properties that can withstand extremes in stress, strain, and temperature, will aid in increasing the efficiency of power generating systems by allowing them to work at higher temperatures and pressures. High specific strength materials can lead to low fuel consumption in transport vehicles. Experiments have shown that enhanced mechanical properties can be obtained in materials by constraining their size, microstructure (e.g. grain size), or both for various applications. For the successful design of these materials, it is necessary to have a thorough understanding of the influence of different length scales and evolving microstructure on the overall behavior. In this study, distinction is made between the effect of structural and material length scale on the mechanical behavior of materials. A length scale associated with an underlying physical mechanism influencing the mechanical behavior can overlap with either structural length scales or material length scales. If it overlaps with structural length scales, then the material is said to be dimensionally constrained. On the other hand, if it overlaps with material length scales, for example grain size, then the material is said to be microstructurally constrained. The objectives of this research work are: (1) to investigate scale and size effects due to dimensional constraints; (2) to investigate size effects due to microstructural constraints; and (3) to develop a size dependent hardening model through coarse graining of dislocation dynamics. A discrete dislocation dynamics (DDD) framework where the scale of analysis is intermediate between a fully discretized (e.g. atomistic) and fully continuum is used for this study. This mesoscale tool allows to address all the stated objectives of this study within a single framework. Within this framework, the effect of structural and the material length scales are naturally accounted for in the simulations and need not be specified in an ad hoc manner, as in some continuum models. It holds the promise of connecting the evolution of the defect microstructure to the effective response of the crystal. Further, it provides useful information to develop physically motivated continuum models to model size effects in materials. The contributions of this study are: (a) provides a new interpretation of mechanical size effect due to only dimensional constraint using DDD; (b) a development of an experimentally validated DDD simulation methodology to model Cu micropillars; (c) a coarse graining technique using DDD to develop a phenomenological model to capture size effect on strain hardening; and (d) a development of a DDD framework for polycrystals to investigate grain size effect on yield strength and strain hardening.

Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems

NASA Astrophysics Data System (ADS)

Stanton, L. G.; Glosli, J. N.; Murillo, M. S.

2018-04-01

Modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variations in these properties, and such variations can violate assumptions made in constructing these potentials, thus precluding their use. In particular, when a system is strongly heterogeneous, most of the usual simplifying assumptions (e.g., spherical potentials) do not apply. Here, we present a multiscale approach to orbital-free density functional theory molecular dynamics (OFDFT-MD) simulations that bridges atomic, interionic, and continuum length scales to allow for variations in hydrodynamic quantities in a consistent way. Our multiscale approach enables simulations on the order of micron length scales and 10's of picosecond timescales, which exceeds current OFDFT-MD simulations by many orders of magnitude. This new capability is then used to study the heterogeneous, nonequilibrium dynamics of a heated interface characteristic of an inertial-confinement-fusion capsule containing a plastic ablator near a fuel layer composed of deuterium-tritium ice. At these scales, fundamental assumptions of continuum models are explored; features such as the separation of the momentum fields among the species and strong hydrogen jetting from the plastic into the fuel region are observed, which had previously not been seen in hydrodynamic simulations.

Quantification for complex assessment: uncertainty estimation in final year project thesis assessment

NASA Astrophysics Data System (ADS)

Kim, Ho Sung

2013-12-01

A quantitative method for estimating an expected uncertainty (reliability and validity) in assessment results arising from the relativity between four variables, viz examiner's expertise, examinee's expertise achieved, assessment task difficulty and examinee's performance, was developed for the complex assessment applicable to final year project thesis assessment including peer assessment. A guide map can be generated by the method for finding expected uncertainties prior to the assessment implementation with a given set of variables. It employs a scale for visualisation of expertise levels, derivation of which is based on quantified clarities of mental images for levels of the examiner's expertise and the examinee's expertise achieved. To identify the relevant expertise areas that depend on the complexity in assessment format, a graphical continuum model was developed. The continuum model consists of assessment task, assessment standards and criterion for the transition towards the complex assessment owing to the relativity between implicitness and explicitness and is capable of identifying areas of expertise required for scale development.

Peridynamic Multiscale Finite Element Methods

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

Costa, Timothy; Bond, Stephen D.; Littlewood, David John

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 andmore » 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 art of local models with the flexibility and accuracy of the nonlocal peridynamic model. In the mixed locality method this coupling occurs across scales, so that the nonlocal model can be used to communicate material heterogeneity at scales inappropriate to local partial differential equation models. Additionally, the computational burden of the weak form of the peridynamic model is reduced dramatically by only requiring that the model be solved on local patches of the simulation domain which may be computed in parallel, taking advantage of the heterogeneous nature of next generation computing platforms. Addition- ally, we present a novel Galerkin framework, the 'Ambulant Galerkin Method', which represents a first step towards a unified mathematical analysis of local and nonlocal multiscale finite element methods, and whose future extension will allow the analysis of multiscale finite element methods that mix models across scales under certain assumptions of the consistency of those models.« less

Multiscale study of metal nanoparticles

NASA Astrophysics Data System (ADS)

Lee, Byeongchan

Extremely small structures with reduced dimensionality have emerged as a scientific motif for their interesting properties. In particular, metal nanoparticles have been identified as a fundamental material in many catalytic activities; as a consequence, a better understanding of structure-function relationship of nanoparticles has become crucial. The functional analysis of nanoparticles, reactivity for example, requires an accurate method at the electronic structure level, whereas the structural analysis to find energetically stable local minima is beyond the scope of quantum mechanical methods as the computational cost becomes prohibitingly high. The challenge is that the inherent length scale and accuracy associated with any single method hardly covers the broad scale range spanned by both structural and functional analyses. In order to address this, and effectively explore the energetics and reactivity of metal nanoparticles, a hierarchical multiscale modeling is developed, where methodologies of different length scales, i.e. first principles density functional theory, atomistic calculations, and continuum modeling, are utilized in a sequential fashion. This work has focused on identifying the essential information that bridges two different methods so that a successive use of different methods is seamless. The bond characteristics of low coordination systems have been obtained with first principles calculations, and incorporated into the atomistic simulation. This also rectifies the deficiency of conventional interatomic potentials fitted to bulk properties, and improves the accuracy of atomistic calculations for nanoparticles. For the systematic shape selection of nanoparticles, we have improved the Wulff-type construction using a semi-continuum approach, in which atomistic surface energetics and crystallinity of materials are added on to the continuum framework. The developed multiscale modeling scheme is applied to the rational design of platinum nanoparticles in the range of 2.4 nm to 3.1 nm: energetically favorable structures have been determined in terms of semi-continuum binding energy, and the reactivity of the selected nanoparticle has been investigated based on local density of states from first principles calculations. The calculation suggests that the reactivity landscape of particles is more complex than the simple reactivity of clean surfaces, and the reactivity towards a particular reactant can be predicted for a given structure.

Pore-scale study of multiphase reactive transport in fibrous electrodes of vanadium redox flow batteries

DOE PAGES

Chen, Li; He, YaLing; Tao, Wen -Quan; ...

2017-07-21

The electrode of a vanadium redox flow battery generally is a carbon fibre-based porous medium, in which important physicochemical processes occur. In this work, pore-scale simulations are performed to study complex multiphase flow and reactive transport in the electrode by using the lattice Boltzmann method (LBM). Four hundred fibrous electrodes with different fibre diameters and porosities are reconstructed. Both the permeability and diffusivity of the reconstructed electrodes are predicted and compared with empirical relationships in the literature. Reactive surface area of the electrodes is also evaluated and it is found that existing empirical relationship overestimates the reactive surface under lowermore » porosities. Further, a pore-scale electrochemical reaction model is developed to study the effects of fibre diameter and porosity on electrolyte flow, V II/V III transport, and electrochemical reaction at the electrolyte-fibre surface. Finally, evolution of bubble cluster generated by the side reaction is studied by adopting a LB multiphase flow model. Effects of porosity, fibre diameter, gas saturation and solid surface wettability on average bubble diameter and reduction of reactive surface area due to coverage of bubbles on solid surface are investigated in detail. It is found that gas coverage ratio is always lower than that adopted in the continuum model in the literature. Furthermore, the current pore-scale studies successfully reveal the complex multiphase flow and reactive transport processes in the electrode, and the simulation results can be further upscaled to improve the accuracy of the current continuum-scale models.« less

A detailed study of CO 2-brine capillary trapping mechanisms as applied to geologic carbon storage. Final Report

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

Wildenschild, Dorthe

2017-04-06

The proposed research focuses on improved fundamental understanding of the efficiency of physical trapping mechanisms, and as such will provide the basis for subsequent upscaling efforts. The overarching hypothesis of the proposed research is that capillary pressure plays a significant role in capillary trapping of CO 2, especially during the water imbibition stage of the sequestration process. We posit that the relevant physics of the sequestration process is more complex than is currently captured in relative permeability models, which are often based on so-called trapping models to represent relative permeability hysteresis. Our 4 main questions, guiding the 4 main tasksmore » of the proposed research, are as follows: (1) What is the morphology of capillary trapped CO 2 at the pore scale as a function of temperature, pressure, brine concentration, interfacial tension, and pore-space morphology under injection and subsequent imbibition? (2) Is it possible to describe the capillary trapping process using formation-dependent, but otherwise unique continuum-scale functions in permeability-capillary pressure, interfacial area and saturation space, rather than hysteretic functions in permeability-saturation or capillary pressure-saturation space? (3) How do continuum-scale relationships between kr-Pc-S-Anw developed based on pore-scale observations compare with traditional models incorporating relative permeability hysteresis (such as Land’s and other models,) and with observations at the core (5-10cm) scale? (4) How can trapped CO 2 volume be optimized via engineered injection and sweep strategies, and as a function of formation type (incl. heterogeneity)?« less

Multi-Scale Modeling of Liquid Phase Sintering Affected by Gravity: Preliminary Analysis

NASA Technical Reports Server (NTRS)

Olevsky, Eugene; German, Randall M.

2012-01-01

A multi-scale simulation concept taking into account impact of gravity on liquid phase sintering is described. The gravity influence can be included at both the micro- and macro-scales. At the micro-scale, the diffusion mass-transport is directionally modified in the framework of kinetic Monte-Carlo simulations to include the impact of gravity. The micro-scale simulations can provide the values of the constitutive parameters for macroscopic sintering simulations. At the macro-scale, we are attempting to embed a continuum model of sintering into a finite-element framework that includes the gravity forces and substrate friction. If successful, the finite elements analysis will enable predictions relevant to space-based processing, including size and shape and property predictions. Model experiments are underway to support the models via extraction of viscosity moduli versus composition, particle size, heating rate, temperature and time.

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

Chen, Li; He, YaLing; Tao, Wen -Quan

The electrode of a vanadium redox flow battery generally is a carbon fibre-based porous medium, in which important physicochemical processes occur. In this work, pore-scale simulations are performed to study complex multiphase flow and reactive transport in the electrode by using the lattice Boltzmann method (LBM). Four hundred fibrous electrodes with different fibre diameters and porosities are reconstructed. Both the permeability and diffusivity of the reconstructed electrodes are predicted and compared with empirical relationships in the literature. Reactive surface area of the electrodes is also evaluated and it is found that existing empirical relationship overestimates the reactive surface under lowermore » porosities. Further, a pore-scale electrochemical reaction model is developed to study the effects of fibre diameter and porosity on electrolyte flow, V II/V III transport, and electrochemical reaction at the electrolyte-fibre surface. Finally, evolution of bubble cluster generated by the side reaction is studied by adopting a LB multiphase flow model. Effects of porosity, fibre diameter, gas saturation and solid surface wettability on average bubble diameter and reduction of reactive surface area due to coverage of bubbles on solid surface are investigated in detail. It is found that gas coverage ratio is always lower than that adopted in the continuum model in the literature. Furthermore, the current pore-scale studies successfully reveal the complex multiphase flow and reactive transport processes in the electrode, and the simulation results can be further upscaled to improve the accuracy of the current continuum-scale models.« less

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

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

Sundararaman, Ravishankar; Gunceler, Deniz; Arias, T. A.

2014-10-07

Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of continuum solvation models in detail and replace empirical terms with physical models in order to construct a minimally-empirical solvation model. Specifically, we derive solvent radii from the nonlocal dielectric response of the solvent from ab initio calculations, construct a closed-form and parameter-free weighted-density approximation for the free energy of the cavity formation, and employ a pair-potential approximation for the dispersion energy. We show that the resulting modelmore » with a single solvent-independent parameter: the electron density threshold (n c), and a single solvent-dependent parameter: the dispersion scale factor (s 6), reproduces solvation energies of organic molecules in water, chloroform, and carbon tetrachloride with RMS errors of 1.1, 0.6 and 0.5 kcal/mol, respectively. We additionally show that fitting the solvent-dependent s 6 parameter to the solvation energy of a single non-polar molecule does not substantially increase these errors. Parametrization of this model for other solvents, therefore, requires minimal effort and is possible without extensive databases of experimental solvation free energies.« less

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

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

Sundararaman, Ravishankar; Gunceler, Deniz; Arias, T. A.

2014-10-07

Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of continuum solvation models in detail and replace empirical terms with physical models in order to construct a minimally-empirical solvation model. Specifically, we derive solvent radii from the nonlocal dielectric response of the solvent from ab initio calculations, construct a closed-form and parameter-free weighted-density approximation for the free energy of the cavity formation, and employ a pair-potential approximation for the dispersion energy. We show that the resulting modelmore » with a single solvent-independent parameter: the electron density threshold (n{sub c}), and a single solvent-dependent parameter: the dispersion scale factor (s{sub 6}), reproduces solvation energies of organic molecules in water, chloroform, and carbon tetrachloride with RMS errors of 1.1, 0.6 and 0.5 kcal/mol, respectively. We additionally show that fitting the solvent-dependent s{sub 6} parameter to the solvation energy of a single non-polar molecule does not substantially increase these errors. Parametrization of this model for other solvents, therefore, requires minimal effort and is possible without extensive databases of experimental solvation free energies.« less

Nebular Continuum and Line Emission in Stellar Population Synthesis Models

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

Byler, Nell; Dalcanton, Julianne J.; Conroy, Charlie

Accounting for nebular emission when modeling galaxy spectral energy distributions (SEDs) is important, as both line and continuum emissions can contribute significantly to the total observed flux. In this work, we present a new nebular emission model integrated within the Flexible Stellar Population Synthesis code that computes the line and continuum emission for complex stellar populations using the photoionization code Cloudy. The self-consistent coupling of the nebular emission to the matched ionizing spectrum produces emission line intensities that correctly scale with the stellar population as a function of age and metallicity. This more complete model of galaxy SEDs will improvemore » estimates of global gas properties derived with diagnostic diagrams, star formation rates based on H α , and physical properties derived from broadband photometry. Our models agree well with results from other photoionization models and are able to reproduce observed emission from H ii regions and star-forming galaxies. Our models show improved agreement with the observed H ii regions in the Ne iii/O ii plane and show satisfactory agreement with He ii emission from z = 2 galaxies, when including rotating stellar models. Models including post-asymptotic giant branch stars are able to reproduce line ratios consistent with low-ionization emission regions. The models are integrated into current versions of FSPS and include self-consistent nebular emission predictions for MIST and Padova+Geneva evolutionary tracks.« less

A set of constitutive relationships accounting for residual NAPL in the unsaturated zone.

PubMed

Wipfler, E L; van der Zee, S E

2001-07-01

Although laboratory experiments show that non-aqueous phase liquid (NAPL) is retained in the unsaturated zone, no existing multiphase flow model has been developed to account for residual NAPL after NAPL drainage in the unsaturated zone. We developed a static constitutive set of saturation-capillary pressure relationships for water, NAPL and air that accounts for both this residual NAPL and entrapped NAPL. The set of constitutive relationships is formulated similarly to the set of scaled relationships that is frequently applied in continuum models. The new set consists of three fluid-phase systems: a three-phase system and a two-phase system, that both comply with the original constitutive model, and a newly introduced residual NAPL system. The new system can be added relatively easily to the original two- and three-phase systems. Entrapment is included in the model. The constitutive relationships of the non-drainable residual NAPL system are based on qualitative fluid behavior derived from a pore scale model. The pore scale model reveals that the amount of residual NAPL depends on the spreading coefficient and the water saturation. Furthermore, residual NAPL is history-dependent. At the continuum scale, a critical NAPL pressure head defines the transition from free, mobile NAPL to residual NAPL. Although the Pc-S relationships for water and total liquid are not independent in case of residual NAPL, two two-phase Pc-S relations can represent a three-phase residual system of Pc-S relations. A newly introduced parameter, referred to as the residual oil pressure head, reflects the mutual dependency of water and oil. Example calculations show consistent behavior of the constitutive model. Entrapment and retention in the unsaturated zone cooperate to retain NAPL. Moreover, the results of our constitutive model are in agreement with experimental observations.

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

Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid-electrolyte interfaces.

PubMed

Bonthuis, Douwe Jan; Netz, Roland R

2013-10-03

Standard continuum theory fails to predict several key experimental results of electrostatic and electrokinetic measurements at aqueous electrolyte interfaces. In order to extend the continuum theory to include the effects of molecular solvent structure, we generalize the equations for electrokinetic transport to incorporate a space dependent dielectric profile, viscosity profile, and non-electrostatic interaction potential. All necessary profiles are extracted from atomistic molecular dynamics (MD) simulations. We show that the MD results for the ion-specific distribution of counterions at charged hydrophilic and hydrophobic interfaces are accurately reproduced using the dielectric profile of pure water and a non-electrostatic repulsion in an extended Poisson-Boltzmann equation. The distributions of Na(+) at both surface types and Cl(-) at hydrophilic surfaces can be modeled using linear dielectric response theory, whereas for Cl(-) at hydrophobic surfaces it is necessary to apply nonlinear response theory. The extended Poisson-Boltzmann equation reproduces the experimental values of the double-layer capacitance for many different carbon-based surfaces. In conjunction with a generalized hydrodynamic theory that accounts for a space dependent viscosity, the model captures the experimentally observed saturation of the electrokinetic mobility as a function of the bare surface charge density and the so-called anomalous double-layer conductivity. The two-scale approach employed here-MD simulations and continuum theory-constitutes a successful modeling scheme, providing basic insight into the molecular origins of the static and kinetic properties of charged surfaces, and allowing quantitative modeling at low computational cost.

Experimental and Numerical Analysis of Hydroformed Tubular Materials for Superconducting Radio Frequency (SRF) Cavities

NASA Astrophysics Data System (ADS)

Kim, Hyun Sung

Superconducting radio frequency (SRF) cavities represent a well established technology benefiting from some 40 years of research and development. An increasing demand for electron and positron accelerators leads to a continuing interest in improved cavity performance and fabrication techniques. Therefore, several seamless cavity fabrication techniques have been proposed for eliminating the multitude of electron-beam welded seams that contribute to the introduction of performance-reducing defects. Among them, hydroforming using hydraulic pressure is a promising fabrication technique for producing the desired seamless cavities while at the same time reducing manufacturing cost. This study focused on experimental and numerical analysis of hydroformed niobium (Nb) tubes for the successful application of hydroforming technique to the seamless fabrication of multi-cell SRF cavities for particle acceleration. The heat treatment, tensile testing, and bulge testing of Cu and Nb tubes has been carried out to both provide starting data for models of hydroforming of Nb tube into seamless SRF cavities. Based on the results of these experiments, numerical analyses using finite element modeling were conducted for a bulge deformation of Cu and Nb. In the experimental part of the study samples removed from representative tubes were prepared for heat treatment, tensile testing, residual resistance ratio (RRR) measurement, and orientation imaging electron microscopy (OIM). After being optimally heat treated Cu and Nb tubes were subjected to hydraulic bulge testing and the results analyzed. For numerical analysis of hydroforming process, two different simulation approaches were used. The first model was the macro-scale continuum model using the constitutive equations (stress-strain relationship) as an input of the simulation. The constitutive equations were obtained from the experimental procedure including tensile and tube bulge tests in order to investigate the influence of loading condition on deformation behavior. The second model was a multi-scale model using both macroscopic continuum model and microscopic crystal plasticity (CP) model: First, the constitutive equation was obtained from the other microscopic simulation model (CP-FEM) using the microstructural information (i.e., orientation) of materials from the OIM and simple tensile test data. Continuum FE analysis based on the obtained constitutive equation using CP model were then fulfilled. Several conclusions can be drawn on the basis of the experimental and numerical analysis as follows: 1) The stress-strain relationship from the bulge test represents a more accurate description of the deformation behavior for a hydroforming than that from tensile tests made on segments cut from the tubular materials. 2) For anisotropic material, the incorporation of anisotropic effects using anisotropy coefficient from the tensile test led to even more accurate results. 3) A multi-scale simulation strategy using combination of continuum and CP models can give high quality predictions of the deformation under hydroforming of Cu and Nb tubes.

Variability in depression prevalence in early rheumatoid arthritis: a comparison of the CES-D and HAD-D Scales

PubMed Central

Covic, Tanya; Pallant, Julie F; Tennant, Alan; Cox, Sally; Emery, Paul; Conaghan, Philip G

2009-01-01

Background Depression is common in rheumatoid arthritis (RA), however reported prevalence varies considerably. Two frequently used instruments to identify depression are the Center for Epidemiological Studies Depression (CES-D) scale, and the Hospital Anxiety and Depression Scale (HADS). The objectives of this study were to test if the CES-D and HADS-D (a) satisfy current modern psychometric standards for unidimensional measurement in an early RA sample; (b) measure the same construct (i.e. depression); and (c) identify similar levels of depression. Methods Data from the two scales completed by patients with early RA were fitted to the Rasch measurement model to show that (a) each scale satisfies the criteria of fit to the model, including strict unidimensionality; (b) that the scales can be co-calibrated onto a single underlying continuum of depression and to (c) examine the location of the cut points on the underlying continuum as indication of the prevalence of depression. Results Ninety-two patients with early RA (62% female; mean age = 56.3, SD = 13.7) gave 141 sets of paired CES-D and HAD-D data. Fit of the data from the CES-D was found to be poor, and the scale had to be reduced to 13 items to satisfy Rasch measurement criteria whereas the HADS-D met model expectations from the outset. The 20 items combined (CES-D13 and HADS-D) satisfied Rasch model expectations. The CES-D gave a much higher prevalence of depression than the HADS-D. Conclusion The CES-D in its present form is unsuitable for use in patients with early RA, and needs to be reduced to a 13-item scale. The HADS-D is valid for early RA and the two scales measure the same underlying construct but their cut points lead to different estimates of the level of depression. Revised cut points on the CES-D13 provide comparative prevalence rates. PMID:19200388

Continuum mechanical model for cross-linked actin networks with contractile bundles

NASA Astrophysics Data System (ADS)

Ferreira, J. P. S.; Parente, M. P. L.; Natal Jorge, R. M.

2018-01-01

In the context of a mechanical approach to cell biology, there is a close relationship between cellular function and mechanical properties. In recent years, an increasing amount of attention has been given to the coupling between biochemical and mechanical signals by means of constitutive models. In particular, on the active contractility of the actin cytoskeleton. Given the importance of the actin contraction on the physiological functions, this study propose a constitutive model to describe how the filamentous network controls its mechanics actively. Embedded in a soft isotropic ground substance, the network behaves as a viscous mechanical continuum, comprised of isotropically distributed cross-linked actin filaments and actomyosin bundles. Trough virtual rheometry experiments, the present model relates the dynamics of the myosin motors with the network stiffness, which is to a large extent governed by the time-scale of the applied deformations/forces.

Coarse-grained mechanics of viral shells

NASA Astrophysics Data System (ADS)

Klug, William S.; Gibbons, Melissa M.

2008-03-01

We present an approach for creating three-dimensional finite element models of viral capsids from atomic-level structural data (X-ray or cryo-EM). The models capture heterogeneous geometric features and are used in conjunction with three-dimensional nonlinear continuum elasticity to simulate nanoindentation experiments as performed using atomic force microscopy. The method is extremely flexible; able to capture varying levels of detail in the three-dimensional structure. Nanoindentation simulations are presented for several viruses: Hepatitis B, CCMV, HK97, and φ29. In addition to purely continuum elastic models a multiscale technique is developed that combines finite-element kinematics with MD energetics such that large-scale deformations are facilitated by a reduction in degrees of freedom. Simulations of these capsid deformation experiments provide a testing ground for the techniques, as well as insight into the strength-determining mechanisms of capsid deformation. These methods can be extended as a framework for modeling other proteins and macromolecular structures in cell biology.

A Model for Predicting Thermoelectric Properties of Bi2Te3

NASA Technical Reports Server (NTRS)

Lee, Seungwon; VonAllmen, Paul

2009-01-01

A parameterized orthogonal tight-binding mathematical model of the quantum electronic structure of the bismuth telluride molecule has been devised for use in conjunction with a semiclassical transport model in predicting the thermoelectric properties of doped bismuth telluride. This model is expected to be useful in designing and analyzing Bi2Te3 thermoelectric devices, including ones that contain such nano - structures as quantum wells and wires. In addition, the understanding gained in the use of this model can be expected to lead to the development of better models that could be useful for developing other thermoelectric materials and devices having enhanced thermoelectric properties. Bi2Te3 is one of the best bulk thermoelectric materials and is widely used in commercial thermoelectric devices. Most prior theoretical studies of the thermoelectric properties of Bi2Te3 have involved either continuum models or ab-initio models. Continuum models are computationally very efficient, but do not account for atomic-level effects. Ab-initio models are atomistic by definition, but do not scale well in that computation times increase excessively with increasing numbers of atoms. The present tight-binding model bridges the gap between the well-scalable but non-atomistic continuum models and the atomistic but poorly scalable ab-initio models: The present tight-binding model is atomistic, yet also computationally efficient because of the reduced (relative to an ab-initio model) number of basis orbitals and flexible parameterization of the Hamiltonian.

The 60 micron to 20 centimeter infrared-to-radio ratio within spiral galaxies

NASA Technical Reports Server (NTRS)

Bicay, M. D.; Helou, G.

1990-01-01

A detailed comparison is presented of the distribution of 60 micron IR and 20 cm radio continuum emission within 25 galaxies, mostly disk spirals. Local maxima in the thermal IR and nonthermal radio emission are found to be spatially coincident on scales of less than about 0.4 kpc in the nearest sample galaxies. The IR-red disk in normal spirals appears to be characterized by a shorter scale length than that of the radio continuum disk, suggesting that the IR-to-radio ratio should decrease as a function of radius. A model that successfully accounts for the observations is introduced which is based on the assumptions of steady-state star formation activity within the disk on kpc scales and a tight coupling between the origins of the dust-heating radiation and the radio-emitting cosmic-ray electrons. The underlying source is described as an exponential disk. The results also suggest that a random walk process cannot by itself describe the temporal evolution of cosmic rays.

Exploring possible relations between optical variability time scales and broad emission line shapes in AGN

NASA Astrophysics Data System (ADS)

Bon, Edi; Jovanović, Predrag; Marziani, Paola; Bon, Nataša; Otašević, Aleksandar

2018-06-01

Here we investigate the connection of broad emission line shapes and continuum light curve variability time scales of type-1 Active Galactic Nuclei (AGN). We developed a new model to describe optical broad emission lines as an accretion disk model of a line profile with additional ring emission. We connect ring radii with orbital time scales derived from optical light curves, and using Kepler's third law, we calculate mass of central supermassive black hole (SMBH). The obtained results for central black hole masses are in a good agreement with other methods. This indicates that the variability time scales of AGN may not be stochastic, but rather connected to the orbital time scales which depend on the central SMBH mass.

Continuum modeling of large lattice structures: Status and projections

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.; Mikulas, Martin M., Jr.

1988-01-01

The status and some recent developments of continuum modeling for large repetitive lattice structures are summarized. Discussion focuses on a number of aspects including definition of an effective substitute continuum; characterization of the continuum model; and the different approaches for generating the properties of the continuum, namely, the constitutive matrix, the matrix of mass densities, and the matrix of thermal coefficients. Also, a simple approach is presented for generating the continuum properties. The approach can be used to generate analytic and/or numerical values of the continuum properties.

A perspective on modeling the multiscale response of energetic materials

NASA Astrophysics Data System (ADS)

Rice, Betsy M.

2017-01-01

The response of an energetic material to insult is perhaps one of the most difficult processes to model due to concurrent chemical and physical phenomena occurring over scales ranging from atomistic to continuum. Unraveling the interdependencies of these complex processes across the scales through modeling can only be done within a multiscale framework. In this paper, I will describe progress in the development of a predictive, experimentally validated multiscale reactive modeling capability for energetic materials at the Army Research Laboratory. I will also describe new challenges and research opportunities that have arisen in the course of our development which should be pursued in the future.

Quantifying Stream-Aquifer Exchanges Over Scales: the Concept of Nested Interfaces

NASA Astrophysics Data System (ADS)

Flipo, N.; Mouhri, A.; Labarthe, B.; Saleh, F. S.

2013-12-01

Recent developments in hydrological modelling are based on a view of the interface being a single continuum through which water flows. These coupled hydrological-hydrogeological models, emphasizing the importance of the stream-aquifer interface (SAI), are more and more used in hydrological sciences for pluri-disciplinary studies aiming at questioning environmental issues. This notion of a single continuum comes from the historical modelling of hydrosystems based on the hypothesis of a homogeneous media that led to the Darcy law. Nowadays, there is a need to first bridge the gap between hydrological and eco-hydrological views of the SAIs, and, second, to rationalize the modelling of SAI within a consistent framework that fully takes into account the multi-dimensionality of the SAIs. We first define the concept of nested SAIs as a key transitional component of continental hydrosystem. We then demonstrate the usefulness of the concept for the multi-dimensional study of the SAI, with a special emphasis on the stream network which is identified as the key component for scaling hydrological processes occurring at the interface. Finally we focus on SAI modelling at various scales with up-to-date methodologies and give some guidance for the multi-dimensional modelling of the interface using the innovative methodology MIM (Measurements-Interpolation-Modelling), which is graphically developed. MIM scales in space three pools of methods needed to fully understand SAIs. The outcome of MIM is the localization in space of the type of SAI that can be studied by a given approach. The efficiency of the method is illustrated from the local (approx. 1m) to the regional scale (> 10 000 km2) with two examples from the Paris basin (France). The first one consists in the implementation of a sampling system of stream-aquifer exchanges, which is coupled with local 2D thermo-hydro models and a pseudo 3D hydro(geo)logical model at the watershed scale (40 km2). The quantification of monthly stream-aquifer exchanges over 14 000 km of river network in the Paris basin (74 000 km2) corresponds to a unique regional scale example.

A Physiologically Based, Multi-Scale Model of Skeletal Muscle Structure and Function

PubMed Central

Röhrle, O.; Davidson, J. B.; Pullan, A. J.

2012-01-01

Models of skeletal muscle can be classified as phenomenological or biophysical. Phenomenological models predict the muscle’s response to a specified input based on experimental measurements. Prominent phenomenological models are the Hill-type muscle models, which have been incorporated into rigid-body modeling frameworks, and three-dimensional continuum-mechanical models. Biophysically based models attempt to predict the muscle’s response as emerging from the underlying physiology of the system. In this contribution, the conventional biophysically based modeling methodology is extended to include several structural and functional characteristics of skeletal muscle. The result is a physiologically based, multi-scale skeletal muscle finite element model that is capable of representing detailed, geometrical descriptions of skeletal muscle fibers and their grouping. Together with a well-established model of motor-unit recruitment, the electro-physiological behavior of single muscle fibers within motor units is computed and linked to a continuum-mechanical constitutive law. The bridging between the cellular level and the organ level has been achieved via a multi-scale constitutive law and homogenization. The effect of homogenization has been investigated by varying the number of embedded skeletal muscle fibers and/or motor units and computing the resulting exerted muscle forces while applying the same excitatory input. All simulations were conducted using an anatomically realistic finite element model of the tibialis anterior muscle. Given the fact that the underlying electro-physiological cellular muscle model is capable of modeling metabolic fatigue effects such as potassium accumulation in the T-tubular space and inorganic phosphate build-up, the proposed framework provides a novel simulation-based way to investigate muscle behavior ranging from motor-unit recruitment to force generation and fatigue. PMID:22993509

Discrete-element simulation of sea-ice mechanics: Contact mechanics and granular jamming

NASA Astrophysics Data System (ADS)

Damsgaard, A.; Adcroft, A.; Sergienko, O. V.; Stern, A. A.

2017-12-01

Lagrangian models of sea-ice dynamics offer several advantages to Eulerian continuum methods. Spatial discretization on the ice-floe scale is natural for Lagrangian models, which additionally offer the convenience of being able to handle arbitrary sea-ice concentrations. This is likely to improve model performance in ice-marginal zones with strong advection. Furthermore, phase transitions in granular rheology around the jamming limit, such as observed when sea ice moves through geometric confinements, includes sharp thresholds in effective viscosity which are typically ignored in Eulerian models. Granular jamming is a stochastic process dependent on having the right grains in the right place at the right time, and the jamming likelihood over time can be described by a probabilistic model. Difficult to parameterize in continuum formulations, jamming occurs naturally in dense granular systems simulated in a Lagrangian framework, and is a very relevant process controlling sea-ice transport through narrow straits. We construct a flexible discrete-element framework for simulating Lagrangian sea-ice dynamics at the ice-floe scale, forced by ocean and atmosphere velocity fields. Using this framework, we demonstrate that frictionless contact models based on compressive stiffness alone are unlikely to jam, and describe two different approaches based on friction and tensile strength which both result in increased bulk shear strength of the granular assemblage. The frictionless but cohesive contact model, with certain tensile strength values, can display jamming behavior which on the large scale is very similar to a more complex and realistic model with contact friction and ice-floe rotation.

Nanopore Measurements of Filamentous Viruses Reveal a Sub-nanometer-Scale Stagnant Fluid Layer.

PubMed

McMullen, Angus J; Tang, Jay X; Stein, Derek

2017-11-28

We report measurements and analyses of nanopore translocations by fd and M13, two related strains of filamentous virus that are identical except for their charge densities. The standard continuum theory of electrokinetics greatly overestimates the translocation speed and the conductance associated with counterions for both viruses. Furthermore, fd and M13 behave differently from one another, even translocating in opposite directions under certain conditions. This cannot be explained by Manning-condensed counterions or a number of other proposed models. Instead, we argue that these anomalous findings are consequences of the breakdown of the validity of continuum hydrodynamics at the scale of a few molecular layers. Next to a polyelectrolyte, there exists an extra-viscous, sub-nanometer-thin boundary layer that has a giant influence on the transport characteristics. We show that a stagnant boundary layer captures the essential hydrodynamics and extends the validity of the electrokinetic theory beyond the continuum limit. A stagnant layer with a thickness of about half a nanometer consistently improves predictions of the ionic current change induced by virus translocations and of the translocation velocity for both fd and M13 over a wide range of nanopore dimensions and salt concentrations.

Optimizing the compatibility between rating scales and measures of productive second language competence.

PubMed

Weaver, Christopher

2011-01-01

This study presents a systematic investigation concerning the performance of different rating scales used in the English section of a university entrance examination to assess 1,287 Japanese test takers' ability to write a third-person introduction speech. Although the rating scales did not conform to all of the expectations of the Rasch model, they successfully defined a meaningful continuum of English communicative competence. In some cases, the expectations of the Rasch model needed to be weighed against the specific assessment needs of the university entrance examination. This investigation also found that the degree of compatibility between the number of points allotted to the different rating scales and the various requirements of an introduction speech played a considerable role in determining the extent to which the different rating scales conformed to the expectations of the Rasch model. Compatibility thus becomes an important factor to consider for optimal rating scale performance.

A multiscale model for reinforced concrete with macroscopic variation of reinforcement slip

NASA Astrophysics Data System (ADS)

Sciegaj, Adam; Larsson, Fredrik; Lundgren, Karin; Nilenius, Filip; Runesson, Kenneth

2018-06-01

A single-scale model for reinforced concrete, comprising the plain concrete continuum, reinforcement bars and the bond between them, is used as a basis for deriving a two-scale model. The large-scale problem, representing the "effective" reinforced concrete solid, is enriched by an effective reinforcement slip variable. The subscale problem on a Representative Volume Element (RVE) is defined by Dirichlet boundary conditions. The response of the RVEs of different sizes was investigated by means of pull-out tests. The resulting two-scale formulation was used in an FE^2 analysis of a deep beam. Load-deflection relations, crack widths, and strain fields were compared to those obtained from a single-scale analysis. Incorporating the independent macroscopic reinforcement slip variable resulted in a more pronounced localisation of the effective strain field. This produced a more accurate estimation of the crack widths than the two-scale formulation neglecting the effective reinforcement slip variable.

The Q continuum simulation: Harnessing the power of GPU accelerated supercomputers

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

Heitmann, Katrin; Frontiere, Nicholas; Sewell, Chris

2015-08-01

Modeling large-scale sky survey observations is a key driver for the continuing development of high-resolution, large-volume, cosmological simulations. We report the first results from the "Q Continuum" cosmological N-body simulation run carried out on the GPU-accelerated supercomputer Titan. The simulation encompasses a volume of (1300 Mpc)(3) and evolves more than half a trillion particles, leading to a particle mass resolution of m(p) similar or equal to 1.5 . 10(8) M-circle dot. At thismass resolution, the Q Continuum run is currently the largest cosmology simulation available. It enables the construction of detailed synthetic sky catalogs, encompassing different modeling methodologies, including semi-analyticmore » modeling and sub-halo abundance matching in a large, cosmological volume. Here we describe the simulation and outputs in detail and present first results for a range of cosmological statistics, such as mass power spectra, halo mass functions, and halo mass-concentration relations for different epochs. We also provide details on challenges connected to running a simulation on almost 90% of Titan, one of the fastest supercomputers in the world, including our usage of Titan's GPU accelerators.« less

[Continuity and discontinuity of the geomerida: the bionomic and biotic aspects].

PubMed

Kafanov, A I

2005-01-01

The view of the spatial structure of the geomerida (Earth's life cover) as a continuum that prevails in modern phytocoenology is mostly determined by a physiognomic (landscape-bionomic) discrimination of vegetation components. In this connection, geography of life forms appears as subject of the landscapebionomic biogeography. In zoocoenology there is a tendency of synthesis of alternative concepts based on the assumption that there are no absolute continuum and absolute discontinuum in the organic nature. The problem of continuum and discontinuum of living cover being problem of scale aries from fractal structure of geomerida. This problem arises from fractal nature of the spatial structure of geomerida. The continuum mainly belongs to regularities of topological order. At regional and subregional scale the continuum of biochores is rather rare. The objective evidences of relative discontinuity of the living cover are determined by significant alterations of species diversity at the regional, subregional and even topological scale Alternatively to conventionally discriminated units in physionomically continuous vegetation, the same biotic complexes, represented as operational units of biogeographical and biocenological zoning, are distinguished repeatedly and independently by different researchers. An area occupied by certain flora (fauna, biota) could be considered as elementary unit of biotic diversity (elementary biotic complex).

Comparing kinetic Monte Carlo and thin-film modeling of transversal instabilities of ridges on patterned substrates

NASA Astrophysics Data System (ADS)

Tewes, Walter; Buller, Oleg; Heuer, Andreas; Thiele, Uwe; Gurevich, Svetlana V.

2017-03-01

We employ kinetic Monte Carlo (KMC) simulations and a thin-film continuum model to comparatively study the transversal (i.e., Plateau-Rayleigh) instability of ridges formed by molecules on pre-patterned substrates. It is demonstrated that the evolution of the occurring instability qualitatively agrees between the two models for a single ridge as well as for two weakly interacting ridges. In particular, it is shown for both models that the instability occurs on well defined length and time scales which are, for the KMC model, significantly larger than the intrinsic scales of thermodynamic fluctuations. This is further evidenced by the similarity of dispersion relations characterizing the linear instability modes.

Anomalous vibrational properties in the continuum limit of glasses

NASA Astrophysics Data System (ADS)

Shimada, Masanari; Mizuno, Hideyuki; Ikeda, Atsushi

2018-02-01

The low-temperature thermal properties of glasses are anomalous with respect to those of crystals. These thermal anomalies indicate that the low-frequency vibrational properties of glasses differ from those of crystals. Recent studies revealed that, in the simplest model of glasses, i.e., the harmonic potential system, phonon modes coexist with soft localized modes in the low-frequency (continuum) limit. However, the nature of low-frequency vibrational modes of more realistic models is still controversial. In the present work, we study the Lennard-Jones (LJ) system using large-scale molecular-dynamics (MD) simulation and establish that the vibrational property of the LJ glass converges to coexistence of the phonon modes and the soft localized modes in the continuum limit as in the case of the harmonic potential system. Importantly, we find that the low-frequency vibrations are rather sensitive to the numerical scheme of potential truncation, which is usually implemented in the MD simulation, and this is the reason why contradictory arguments have been reported by previous works. We also discuss the physical origin of this sensitiveness by means of a linear stability analysis.

Physically based multiscale-viscoplastic model for metals and steel alloys: Theory and computation

NASA Astrophysics Data System (ADS)

Abed, Farid H.

The main requirement of large deformation problems such as high-speed machining, impact, and various primarily metal forming, is to develop constitutive relations which are widely applicable and capable of accounting for complex paths of deformation. Achieving such desirable goals for material like metals and steel alloys involves a comprehensive study of their microstructures and experimental observations under different loading conditions. In general, metal structures display a strong rate- and temperature-dependence when deformed non-uniformly into the inelastic range. This effect has important implications for an increasing number of applications in structural and engineering mechanics. The mechanical behavior of these applications cannot be characterized by classical (rate-independent) continuum theories because they incorporate no 'material length scales'. It is therefore necessary to develop a rate-dependent (viscoplasticity) continuum theory bridging the gap between the classical continuum theories and the microstructure simulations. Physically based vicoplasticity models for different types of metals (body centered cubic, face centered cubic and hexagonal close-packed) and steel alloys are derived in this work for this purpose. We adopt a multi-scale, hierarchical thermodynamic consistent framework to construct the material constitutive relations for the rate-dependent behavior. The concept of thermal activation energy, dislocations interactions mechanisms and the role of dislocations dynamics in crystals are used in the derivation process taking into consideration the contribution of the plastic strain evolution of dislocation density to the flow stress of polycrystalline metals. Material length scales are implicitly introduced into the governing equations through material rate-dependency (viscosity). The proposed framework is implemented into the commercially well-known finite element software ABAQUS. The finite element simulations of material instability problems converge to meaningful results upon further refinement of the finite element mesh due to the successful incorporation of the material length scale in the model formulations. It is shown that the model predicted results compare very well with different experimental data over a wide range of temperatures (77K°-1000K°) and strain rates (10-3-10 4s-1). It is also concluded from this dissertation that the width of localization zone (shear band) exhibits tremendous changes with different initial temperatures (i.e., different initial viscosities and accordingly different length scales).

Evaluating the Dimensionality of Self-Determination Theory's Relative Autonomy Continuum.

PubMed

Sheldon, Kennon M; Osin, Evgeny N; Gordeeva, Tamara O; Suchkov, Dmitry D; Sychev, Oleg A

2017-09-01

We conducted a theoretical and psychometric evaluation of self-determination theory's "relative autonomy continuum" (RAC), an important aspect of the theory whose validity has recently been questioned. We first derived a Comprehensive Relative Autonomy Index (C-RAI) containing six subscales and 24 items, by conducting a paired paraphrase content analysis of existing RAI measures. We administered the C-RAI to multiple U.S. and Russian samples, assessing motivation to attend class, study a major, and take responsibility. Item-level and scale-level multidimensional scaling analyses, confirmatory factor analyses, and simplex/circumplex modeling analyses reaffirmed the validity of the RAC, across multiple samples, stems, and studies. Validation analyses predicting subjective well-being and trait autonomy from the six separate subscales, in combination with various higher order composites (weighted and unweighted), showed that an aggregate unweighted RAI score provides the most unbiased and efficient indicator of the overall quality of motivation within the behavioral domain being assessed.

Comparative study on predicting Young's modulus of graphene sheets using nano-scale continuum mechanics approach

NASA Astrophysics Data System (ADS)

Rafiee, Roham; Eskandariyun, Amirali

2017-06-01

In this research, nano-scale continuum modeling is employed to predict Young's modulus of graphene sheet. The lattice nano-structure of a graphene sheet is replaced with a discrete space-frame structure simulating carbon-carbon bonds with either beam or spring elements. A comparative study is carried out to check the influence of employed elements on estimated Young's moduli of graphene sheets in both horizontal and vertical directions. A detailed analysis is also conducted to investigate the influence of graphene sheet sizes on its Young's modulus and corresponding aspect ratios that unwelcomed end effects disappear on the results are extracted. At the final stage, defected graphene sheets suffering from vacancy defects are investigated through a stochastic analysis taking into account both number of defects and their locations as random parameters. The reduction level in the Young's moduli of defected graphene sheets compared with non-defected ones is analyzed and reported.

Continuum Fatigue Damage Modeling for Use in Life Extending Control

NASA Technical Reports Server (NTRS)

Lorenzo, Carl F.

1994-01-01

This paper develops a simplified continuum (continuous wrp to time, stress, etc.) fatigue damage model for use in Life Extending Controls (LEC) studies. The work is based on zero mean stress local strain cyclic damage modeling. New nonlinear explicit equation forms of cyclic damage in terms of stress amplitude are derived to facilitate the continuum modeling. Stress based continuum models are derived. Extension to plastic strain-strain rate models are also presented. Application of these models to LEC applications is considered. Progress toward a nonzero mean stress based continuum model is presented. Also, new nonlinear explicit equation forms in terms of stress amplitude are also derived for this case.

A multiscale model for charge inversion in electric double layers

NASA Astrophysics Data System (ADS)

Mashayak, S. Y.; Aluru, N. R.

2018-06-01

Charge inversion is a widely observed phenomenon. It is a result of the rich statistical mechanics of the molecular interactions between ions, solvent, and charged surfaces near electric double layers (EDLs). Electrostatic correlations between ions and hydration interactions between ions and water molecules play a dominant role in determining the distribution of ions in EDLs. Due to highly polar nature of water, near a surface, an inhomogeneous and anisotropic arrangement of water molecules gives rise to pronounced variations in the electrostatic and hydration energies of ions. Classical continuum theories fail to accurately describe electrostatic correlations and molecular effects of water in EDLs. In this work, we present an empirical potential based quasi-continuum theory (EQT) to accurately predict the molecular-level properties of aqueous electrolytes. In EQT, we employ rigorous statistical mechanics tools to incorporate interatomic interactions, long-range electrostatics, correlations, and orientation polarization effects at a continuum-level. Explicit consideration of atomic interactions of water molecules is both theoretically and numerically challenging. We develop a systematic coarse-graining approach to coarse-grain interactions of water molecules and electrolyte ions from a high-resolution atomistic scale to the continuum scale. To demonstrate the ability of EQT to incorporate the water orientation polarization, ion hydration, and electrostatic correlations effects, we simulate confined KCl aqueous electrolyte and show that EQT can accurately predict the distribution of ions in a thin EDL and also predict the complex phenomenon of charge inversion.

A concurrent multiscale micromorphic molecular dynamics

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

Li, Shaofan, E-mail: shaofan@berkeley.edu; Tong, Qi

2015-04-21

In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from firstmore » principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation.« less

Meso-scale turbulence in living fluids

NASA Astrophysics Data System (ADS)

Dunkel, Jorn; Wensink, Rik; Heidenreich, Sebastian; Drescher, Knut; Goldstein, Ray; Loewen, Hartmut; Yeomans, Julia

2012-11-01

The mathematical characterization of turbulence phenomena in active non-equilibrium fluids proves even more difficult than for conventional liquids or gases. It is not known which features of turbulent phases in living matter are universal or system-specific, or which generalizations of the Navier-Stokes equations are able to describe them adequately. We combine experiments, particle simulations, and continuum theory to identify the statistical properties of self-sustained meso-scale turbulence in active systems. To study how dimensionality and boundary conditions affect collective bacterial dynamics, we measured energy spectra and structure functions in dense Bacillus subtilis suspensions in quasi-2D and 3D geometries. Our experimental results for the bacterial flow statistics agree well with predictions from a minimal model for self-propelled rods, suggesting that at high concentrations the collective motion of the bacteria is dominated by short-range interactions. To provide a basis for future theoretical studies, we propose a minimal continuum model for incompressible bacterial flow. A detailed numerical analysis of the 2D case shows that this theory can reproduce many of the experimentally observed features of self-sustained active turbulence. Supported by the ERC, EPSRC and DFG.

Martensite Embryology

NASA Astrophysics Data System (ADS)

Reid, Andrew C. E.; Olson, Gregory B.

2000-03-01

Heterogeneous nucleation of martensite is modeled by examining the strain field of a dislocation array in a nonlinear, nonlocal continuum elastic matrix. The dislocations are modeled by including effects from atomic length scales, which control the dislocation Burger's vector, into a mesoscopic continuum model. The dislocation array models the heterogeneous nucleation source of the Olson/Cohen defect dissociation model, and depending on the potency can give rise to embryos of different character. High potency dislocations give rise to fully developed, classical pre-existing embryos, whereas low-potency dislocations result in the formation of highly nonclassical strain embryos. Heterogeneous nucleation theory is related to nucleation kinetics through the critical driving force for nucleation at a defect of a given potency. Recent stereological and calorimetric kinetic studies in thermoelastic TiNi alloys confirm that these materials exhibit the same form of defect potency distribution and resulting sample-size dependent Martensite start temperature, M_s, as nonthermoelastic FeNi systems. These results together point towards a broad theory of heterogeneous nucleation for both thermoelastic and nonthermoelastic martensites.

The ALMA-PILS survey: 3D modeling of the envelope, disks and dust filament of IRAS 16293-2422

NASA Astrophysics Data System (ADS)

Jacobsen, S. K.; Jørgensen, J. K.; van der Wiel, M. H. D.; Calcutt, H.; Bourke, T. L.; Brinch, C.; Coutens, A.; Drozdovskaya, M. N.; Kristensen, L. E.; Müller, H. S. P.; Wampfler, S. F.

2018-04-01

Context. The Class 0 protostellar binary IRAS 16293-2422 is an interesting target for (sub)millimeter observations due to, both, the rich chemistry toward the two main components of the binary and its complex morphology. Its proximity to Earth allows the study of its physical and chemical structure on solar system scales using high angular resolution observations. Such data reveal a complex morphology that cannot be accounted for in traditional, spherical 1D models of the envelope. Aims: The purpose of this paper is to study the environment of the two components of the binary through 3D radiative transfer modeling and to compare with data from the Atacama Large Millimeter/submillimeter Array. Such comparisons can be used to constrain the protoplanetary disk structures, the luminosities of the two components of the binary and the chemistry of simple species. Methods: We present 13CO, C17O and C18O J = 3-2 observations from the ALMA Protostellar Interferometric Line Survey (PILS), together with a qualitative study of the dust and gas density distribution of IRAS 16293-2422. A 3D dust and gas model including disks and a dust filament between the two protostars is constructed which qualitatively reproduces the dust continuum and gas line emission. Results: Radiative transfer modeling in our sampled parameter space suggests that, while the disk around source A could not be constrained, the disk around source B has to be vertically extended. This puffed-up structure can be obtained with both a protoplanetary disk model with an unexpectedly high scale-height and with the density solution from an infalling, rotating collapse. Combined constraints on our 3D model, from observed dust continuum and CO isotopologue emission between the sources, corroborate that source A should be at least six times more luminous than source B. We also demonstrate that the volume of high-temperature regions where complex organic molecules arise is sensitive to whether or not the total luminosity is in a single radiation source or distributed into two sources, affecting the interpretation of earlier chemical modeling efforts of the IRAS 16293-2422 hot corino which used a single-source approximation. Conclusions: Radiative transfer modeling of source A and B, with the density solution of an infalling, rotating collapse or a protoplanetary disk model, can match the constraints for the disk-like emission around source A and B from the observed dust continuum and CO isotopologue gas emission. If a protoplanetary disk model is used around source B, it has to have an unusually high scale-height in order to reach the dust continuum peak emission value, while fulfilling the other observational constraints. Our 3D model requires source A to be much more luminous than source B; LA 18 L⊙ and LB 3 L⊙.

Reflective Learning in a Chinese MBA Programme: Scale Assessment and Future Recommendations

ERIC Educational Resources Information Center

Xiao, Qian; Zhu, Pinghui; Hsu, Maxwell K.; Zhuang, Weiling; Peltier, James

2016-01-01

The purpose of this study was twofold: (1) to use Chinese MBA students to validate the expanded reflective learning continuum and address the concerns raised in this regard in business education; (2) to determine whether the continuum concept holds true in a non-western culture and whether the reflective learning continuum remains a powerful force…

Multiscale modeling and simulation of brain blood flow

NASA Astrophysics Data System (ADS)

Perdikaris, Paris; Grinberg, Leopold; Karniadakis, George Em

2016-02-01

The aim of this work is to present an overview of recent advances in multi-scale modeling of brain blood flow. In particular, we present some approaches that enable the in silico study of multi-scale and multi-physics phenomena in the cerebral vasculature. We discuss the formulation of continuum and atomistic modeling approaches, present a consistent framework for their concurrent coupling, and list some of the challenges that one needs to overcome in achieving a seamless and scalable integration of heterogeneous numerical solvers. The effectiveness of the proposed framework is demonstrated in a realistic case involving modeling the thrombus formation process taking place on the wall of a patient-specific cerebral aneurysm. This highlights the ability of multi-scale algorithms to resolve important biophysical processes that span several spatial and temporal scales, potentially yielding new insight into the key aspects of brain blood flow in health and disease. Finally, we discuss open questions in multi-scale modeling and emerging topics of future research.

Cracking and adhesion at small scales: atomistic and continuum studies of flaw tolerant nanostructures

NASA Astrophysics Data System (ADS)

Buehler, Markus J.; Yao, Haimin; Gao, Huajian; Ji, Baohua

2006-07-01

Once the characteristic size of materials reaches nanoscale, the mechanical properties may change drastically and classical mechanisms of materials failure may cease to hold. In this paper, we focus on joint atomistic-continuum studies of failure and deformation of nanoscale materials. In the first part of the paper, we discuss the size dependence of brittle fracture. We illustrate that if the characteristic dimension of a material is below a critical length scale that can be on the order of several nanometres, the classical Griffith theory of fracture no longer holds. An important consequence of this finding is that materials with nano-substructures may become flaw-tolerant, as the stress concentration at crack tips disappears and failure always occurs at the theoretical strength of materials, regardless of defects. Our atomistic simulations complement recent continuum analysis (Gao et al 2003 Proc. Natl Acad. Sci. USA 100 5597-600) and reveal a smooth transition between Griffith modes of failure via crack propagation to uniform bond rupture at theoretical strength below a nanometre critical length. Our results may have consequences for understanding failure of many small-scale materials. In the second part of this paper, we focus on the size dependence of adhesion systems. We demonstrate that optimal adhesion can be achieved by either length scale reduction, or by optimization of the shape of the surface of the adhesion element. We find that whereas change in shape can lead to optimal adhesion strength, those systems are not robust against small deviations from the optimal shape. In contrast, reducing the dimensions of the adhesion system results in robust adhesion devices that fail at their theoretical strength, regardless of the presence of flaws. An important consequence of this finding is that even under the presence of surface roughness, optimal adhesion is possible provided the size of contact elements is sufficiently small. Our atomistic results corroborate earlier theoretical modelling at the continuum scale (Gao and Yao 2004 Proc. Natl Acad. Sci. USA 101 7851-6). We discuss the relevance of our studies with respect to nature's design of bone nanostructures and nanoscale adhesion elements in geckos.

Bulbous head formation in bidisperse shallow granular flows over inclined planes

NASA Astrophysics Data System (ADS)

Denissen, I.; Thornton, A.; Weinhart, T.; Luding, S.

2017-12-01

Predicting the behaviour of hazardous natural granular flows (e.g. debris-flows and pyroclastic flows) is vital for an accurate assessment of the risks posed by such events. In these situations, an inversely graded vertical particle-size distribution develops, with larger particles on top of smaller particles. As the surface velocity of such flows is larger than the mean velocity, the larger material is then transported to the flow front. This creates a downstream size-segregation structure, resulting in a flow front composed purely of large particles, that are generally more frictional in geophysical flows. Thus, this segregation process reduces the mobility of the flow front, resulting in the formation of, a so-called, bulbous head. One of the main challenges of simulating these hazardous natural granular flows is the enormous number of particles they contain, which makes discrete particle simulations too computationally expensive to be practically useful. Continuum methods are able to simulate the bulk flow- and segregation behaviour of such flows, but have to make averaging approximations that reduce the huge number of degrees of freedom to a few continuum fields. Small-scale periodic discrete particle simulations can be used to determine the material parameters needed for the continuum model. In this presentation, we use a depth-averaged model to predict the flow profile for particulate chute flows, based on flow height, depth-averaged velocity and particle-size distribution [1], and show that the bulbous head structure naturally emerges from this model. The long-time behaviour of this solution of the depth-averaged continuum model converges to a novel travelling wave solution [2]. Furthermore, we validate this framework against computationally expensive 3D particle simulations, where we see surprisingly good agreement between both approaches, considering the approximations made in the continuum model. We conclude by showing that the travelling distance and height of a bidisperse granular avalanche can be well predicted by our continuum model. REFERENCES [1] M. J. Woodhouse, A. R. Thornton, C. G. Johnson, B. P. Kokelaar, J. M. N. T. Gray, J. Fluid Mech., 709, 543-580 (2012) [2] I.F.C. Denissen, T. Weinhart, A. Te Voortwis, S. Luding, J. M. N. T. Gray, A. R. Thornton, under review with J. Fluid Mech. (2017)

Psychometric Examination of an Inventory of Self-Efficacy for the Holland Vocational Themes Using Item Response Theory

ERIC Educational Resources Information Center

Turner, Brandon M.; Betz, Nancy E.; Edwards, Michael C.; Borgen, Fred H.

2010-01-01

The psychometric properties of measures of self-efficacy for the six themes of Holland's theory were examined using item response theory. Item and scale quality were compared across levels of the trait continuum; all the scales were highly reliable but differentiated better at some levels of the continuum than others. Applications for adaptive…

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics

PubMed Central

Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott

2015-01-01

We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling. PMID:25637963

A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods

NASA Technical Reports Server (NTRS)

Saether, E.; Yamakov, V.; Glaessgen, E.

2007-01-01

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, increasing the size of the MD domain quickly presents intractable computational demands. A robust approach to surmount this computational limitation has been to unite continuum modeling procedures such as the finite element method (FEM) with MD analyses thereby reducing the region of atomic scale refinement. The challenging problem is to seamlessly connect the two inherently different simulation techniques at their interface. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the typical boundary value problem used to define a coupled domain. The method uses statistical averaging of the atomistic MD domain to provide displacement interface boundary conditions to the surrounding continuum FEM region, which, in return, generates interface reaction forces applied as piecewise constant traction boundary conditions to the MD domain. The two systems are computationally disconnected and communicate only through a continuous update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM) as opposed to a direct coupling method where interface atoms and FEM nodes are individually related. The methodology is inherently applicable to three-dimensional domains, avoids discretization of the continuum model down to atomic scales, and permits arbitrary temperatures to be applied.

Effective particle size from molecular dynamics simulations in fluids

NASA Astrophysics Data System (ADS)

Ju, Jianwei; Welch, Paul M.; Rasmussen, Kim Ø.; Redondo, Antonio; Vorobieff, Peter; Kober, Edward M.

2018-04-01

We report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. This procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks-Chandler-Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ˜ 0.75σ , where σ defines the length scale of the force interaction (the LJ diameter). The effective "hydrodynamic" radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ , but agree with a value developed from the atomistic analysis of the viscosity of such systems.

Effective particle size from molecular dynamics simulations in fluids

NASA Astrophysics Data System (ADS)

Ju, Jianwei; Welch, Paul M.; Rasmussen, Kim Ø.; Redondo, Antonio; Vorobieff, Peter; Kober, Edward M.

2017-12-01

We report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. This procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks-Chandler-Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ˜ 0.75σ , where σ defines the length scale of the force interaction (the LJ diameter). The effective "hydrodynamic" radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ , but agree with a value developed from the atomistic analysis of the viscosity of such systems.

Intracellular Fluid Mechanics: Coupling Cytoplasmic Flow with Active Cytoskeletal Gel

NASA Astrophysics Data System (ADS)

Mogilner, Alex; Manhart, Angelika

2018-01-01

The cell is a mechanical machine, and continuum mechanics of the fluid cytoplasm and the viscoelastic deforming cytoskeleton play key roles in cell physiology. We review mathematical models of intracellular fluid mechanics, from cytoplasmic fluid flows, to the flow of a viscous active cytoskeletal gel, to models of two-phase poroviscous flows, to poroelastic models. We discuss application of these models to cell biological phenomena, such as organelle positioning, blebbing, and cell motility. We also discuss challenges of understanding fluid mechanics on the cellular scale.

Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

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

Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.

Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FEmore » meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.« less

Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

DOE PAGES

Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.; ...

2016-04-25

Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FEmore » meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.« less

Discretization-dependent model for weakly connected excitable media

NASA Astrophysics Data System (ADS)

Arroyo, Pedro André; Alonso, Sergio; Weber dos Santos, Rodrigo

2018-03-01

Pattern formation has been widely observed in extended chemical and biological processes. Although the biochemical systems are highly heterogeneous, homogenized continuum approaches formed by partial differential equations have been employed frequently. Such approaches are usually justified by the difference of scales between the heterogeneities and the characteristic spatial size of the patterns. Under different conditions, for example, under weak coupling, discrete models are more adequate. However, discrete models may be less manageable, for instance, in terms of numerical implementation and mesh generation, than the associated continuum models. Here we study a model to approach discreteness which permits the computer implementation on general unstructured meshes. The model is cast as a partial differential equation but with a parameter that depends not only on heterogeneities sizes, as in the case of quasicontinuum models, but also on the discretization mesh. Therefore, we refer to it as a discretization-dependent model. We validate the approach in a generic excitable media that simulates three different phenomena: the propagation of action membrane potential in cardiac tissue, in myelinated axons of neurons, and concentration waves in chemical microemulsions.

Equivalent-Continuum Modeling With Application to Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

2002-01-01

A method has been proposed for developing structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with equivalent-continuum models. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As important examples with direct application to the development and characterization of single-walled carbon nanotubes and the design of nanotube-based devices, the modeling technique has been applied to determine the effective-continuum geometry and bending rigidity of a graphene sheet. A representative volume element of the chemical structure of graphene has been substituted with equivalent-truss and equivalent continuum models. As a result, an effective thickness of the continuum model has been determined. This effective thickness has been shown to be significantly larger than the interatomic spacing of graphite. The effective thickness has been shown to be significantly larger than the inter-planar spacing of graphite. The effective bending rigidity of the equivalent-continuum model of a graphene sheet was determined by equating the vibrational potential energy of the molecular model of a graphene sheet subjected to cylindrical bending with the strain energy of an equivalent continuum plate subjected to cylindrical bending.

First-principles simulations of doping-dependent mesoscale screening of adatoms in graphene

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Corsetti, Fabiano; Wong, Dillon; Crommie, Michael; Lischner, Johannes

Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this phenomenon from theory is challenging because of the need to capture both the local chemistry of the adsorbate-substrate interaction and its complex interplay with the long-range screening response of the substrate. To address this challenge, we have developed a first-principles multi-scale approach that combines linear-scaling density-functional theory, continuum screening theory and large-scale tight-binding simulations. Focussing on the case of a calcium adatom on graphene, we draw comparison between the effect of (i) non-linearity, (ii) intraband and interband transitions, and (iii) the exchange-correlation potential, thus providing insight into the relative importance of these different factors on the screening response. We also determine the charge transfer from the adatom to the graphene substrate (the key parameter used in continuum screening models), showing it to be significantly larger than previous estimates. AM and FC acknowledge support of the EPSRC under Grant EP/J015059/1, and JL under Grant EP/N005244/1.

Utility-Scale Future, Continuum Magazine: Clean Energy Innovation at NREL, Spring 2011, Issue 1 Vol. 1

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

Not Available

2011-08-01

This quarterly magazine is dedicated to stepping beyond the technical journals to reveal NREL's vital work in a real-world context for our stakeholders. Continuum provides insights into the latest and most impactful clean energy innovations, while spotlighting those talented researchers and unique facilities that make it all happen. This edition focuses on creating a utility-scale future.

An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints [Continuum modeling of elasto-plastic media with multiple embedded nonlinearly-compliant joints

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

Hurley, R. C.; Vorobiev, O. Y.; Ezzedine, S. M.

Here, we present a numerical method for modeling the mechanical effects of nonlinearly-compliant joints in elasto-plastic media. The method uses a series of strain-rate and stress update algorithms to determine joint closure, slip, and solid stress within computational cells containing multiple “embedded” joints. This work facilitates efficient modeling of nonlinear wave propagation in large spatial domains containing a large number of joints that affect bulk mechanical properties. We implement the method within the massively parallel Lagrangian code GEODYN-L and provide verification and examples. We highlight the ability of our algorithms to capture joint interactions and multiple weakness planes within individualmore » computational cells, as well as its computational efficiency. We also discuss the motivation for developing the proposed technique: to simulate large-scale wave propagation during the Source Physics Experiments (SPE), a series of underground explosions conducted at the Nevada National Security Site (NNSS).« less

An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints [Continuum modeling of elasto-plastic media with multiple embedded nonlinearly-compliant joints

DOE PAGES

Hurley, R. C.; Vorobiev, O. Y.; Ezzedine, S. M.

2017-04-06

Here, we present a numerical method for modeling the mechanical effects of nonlinearly-compliant joints in elasto-plastic media. The method uses a series of strain-rate and stress update algorithms to determine joint closure, slip, and solid stress within computational cells containing multiple “embedded” joints. This work facilitates efficient modeling of nonlinear wave propagation in large spatial domains containing a large number of joints that affect bulk mechanical properties. We implement the method within the massively parallel Lagrangian code GEODYN-L and provide verification and examples. We highlight the ability of our algorithms to capture joint interactions and multiple weakness planes within individualmore » computational cells, as well as its computational efficiency. We also discuss the motivation for developing the proposed technique: to simulate large-scale wave propagation during the Source Physics Experiments (SPE), a series of underground explosions conducted at the Nevada National Security Site (NNSS).« less

Elastic Response and Failure Studies of Multi-Wall Carbon Nanotube Twisted Yarns

NASA Technical Reports Server (NTRS)

Gates, Thomas S.; Jefferson, Gail D.; Frankland, Sarah-Jane V.

2007-01-01

Experimental data on the stress-strain behavior of a polymer multiwall carbon nanotube (MWCNT) yarn composite are used to motivate an initial study in multi-scale modeling of strength and stiffness. Atomistic and continuum length scale modeling methods are outlined to illustrate the range of parameters required to accurately model behavior. The carbon nanotubes yarns are four-ply, twisted, and combined with an elastomer to form a single-layer, unidirectional composite. Due to this textile structure, the yarn is a complicated system of unique geometric relationships subjected to combined loads. Experimental data illustrate the local failure modes induced by static, tensile tests. Key structure-property relationships are highlighted at each length scale indicating opportunities for parametric studies to assist the selection of advantageous material development and manufacturing methods.

Discrete Calculus as a Bridge between Scales

NASA Astrophysics Data System (ADS)

Degiuli, Eric; McElwaine, Jim

2012-02-01

Understanding how continuum descriptions of disordered media emerge from the microscopic scale is a fundamental challenge in condensed matter physics. In many systems, it is necessary to coarse-grain balance equations at the microscopic scale to obtain macroscopic equations. We report development of an exact, discrete calculus, which allows identification of discrete microscopic equations with their continuum equivalent [1]. This allows the application of powerful techniques of calculus, such as the Helmholtz decomposition, the Divergence Theorem, and Stokes' Theorem. We illustrate our results with granular materials. In particular, we show how Newton's laws for a single grain reproduce their continuum equivalent in the calculus. This allows introduction of a discrete Airy stress function, exactly as in the continuum. As an application of the formalism, we show how these results give the natural mean-field variation of discrete quantities, in agreement with numerical simulations. The discrete calculus thus acts as a bridge between discrete microscale quantities and continuous macroscale quantities. [4pt] [1] E. DeGiuli & J. McElwaine, PRE 2011. doi: 10.1103/PhysRevE.84.041310

Testing a continuum structure of self-determined motivation: A meta-analysis.

PubMed

Howard, Joshua L; Gagné, Marylène; Bureau, Julien S

2017-12-01

Self-determination theory proposes a multidimensional representation of motivation comprised of several factors said to fall along a continuum of relative autonomy. The current meta-analysis examined the relationships between these motivation factors in order to demonstrate how reliably they conformed to a predictable continuum-like pattern. Based on data from 486 samples representing over 205,000 participants who completed 1 of 13 validated motivation scales, the results largely supported a continuum-like structure of motivation and indicate that self-determination is central in explaining human motivation. Further examination of heterogeneity indicated that while regulations were predictably ordered across domains and scales, the exact distance between subscales varied across samples in a way that was not explainable by a set of moderators. Results did not support the inclusion of integrated regulation or the 3 subscales of intrinsic motivation (i.e., intrinsic motivation to know, to experience stimulation, and to achieve) due to excessively high interfactor correlations and overlapping confidence intervals. Recommendations for scale refinements and the scoring of motivation are provided. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Smart Application of Direct Gas Injection using a new conceptual model on Coherent and Incoherent Flow: From Bench Scale to Field Scale.

NASA Astrophysics Data System (ADS)

Geistlinger, H.; Samani, S.; Pohlert, M.; Martienssen, M.; Engelmann, F.; Hüttmann, S.

2008-12-01

Within the framework of the OXYWALL field experiment we developed the direct gas injection (DGI) of oxygen as a remediation technology, which allows the cost-efficient and large-scale cleaning of groundwater contaminated with organic contaminants. That technology can be used as wide-banded, unselective remediation method for complex contaminant mixtures. Particularly, it could be proofed in field experiments that mineral oil hydrocarbons, aromatic hydrocarbons (BTEX), the rather persistent gasoline component Methyl tertiary-butyl ether (MTBE), and chlorinated aliphatic and aromatic hydrocarbons, like Trichloroethene and Monochlorobenzene, can be aerobically metabolized by autochthon microorganisms. Over the last 8 years the field site was investigated and a dense monitoring network was installed using Geoprobe direct- push technology and standard hydrogeological investigations were conducted, like EC-Logs, Injections-Logs, Gamma-Logs, TDR-probes, oxygen measurements with in-situ optodes, and tracer test with test gases SF6, Ar, and Oxygen. The key parameter for controling and regulating the DGI is the spatial and temporal distribution of the gas phase. High-resolution optical bench scale experiments were conducted in order to investigate local gas flow pattern and integral flow properties caused by point-like gas injection into water-saturated glass beads and natural sands. We observed a grain-size (dk)- and flow-rate (Q) dependent transition from incoherent to coherent flow. Conceptualizing the stationary tortuous gas flow as core-annulus flow and applying Hagen- Poiseuille flow for a straight capillary, we propose a flow-rate- and grain-size dependent stability criterion that could describe our experimental results and was used for classifying the experiments in a dk-Q-diagram (flow chart). Since DGI simulations are mainly based on continuum models, we also test the validity of the continuum approach for two-fluid flow in macroscopic homogeneous media by comparing our experimental flow pattern with the theoretical ones. It was found that a pulse-like function yields the best fit for the lateral gas saturation profile. This strange behaviour of a relatively sharp saturation transition is in contradiction to the widely anticipated picture of a smooth Gaussian-like transition, which is obtained by the continuum approach. Based on lab experiments, the proposed flow chart, and computer simulations the DGI-technology will be advanced and optimized at the field scale. A proper application of continuum models to direct gas injection should check, whether stable coherent flow is achieved; estimate the coherence length, and account for the channelized flow pattern by a realistic capillary pressure - saturation relationship. Further research is needed for modeling of direct gas injection to include appropriate stability criteria, the transition from coherent to incoherent flow, and bubble trapping. Geistlinger, H., Krauss, G., Lazik, D., and Luckner, L. (2006) Direct gas injection into saturated glass beads: transition from incoherent to coherent gas flow pattern. Water Resour. Res., 42 (7) W07403. Lazik, D., G. Krauss, H. Geistlinger, and H.-J. Vogel (2008) Multi-scale optical analyses of dynamic gas saturation during air sparging into glass beads, Transp. Porous Media. 74, 87-104.

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

Perdikaris, Paris, E-mail: parisp@mit.edu; Grinberg, Leopold, E-mail: leopoldgrinberg@us.ibm.com; Karniadakis, George Em, E-mail: george-karniadakis@brown.edu

The aim of this work is to present an overview of recent advances in multi-scale modeling of brain blood flow. In particular, we present some approaches that enable the in silico study of multi-scale and multi-physics phenomena in the cerebral vasculature. We discuss the formulation of continuum and atomistic modeling approaches, present a consistent framework for their concurrent coupling, and list some of the challenges that one needs to overcome in achieving a seamless and scalable integration of heterogeneous numerical solvers. The effectiveness of the proposed framework is demonstrated in a realistic case involving modeling the thrombus formation process takingmore » place on the wall of a patient-specific cerebral aneurysm. This highlights the ability of multi-scale algorithms to resolve important biophysical processes that span several spatial and temporal scales, potentially yielding new insight into the key aspects of brain blood flow in health and disease. Finally, we discuss open questions in multi-scale modeling and emerging topics of future research.« less

Hydrologic Impacts Associated with the Increased Role of Wildland Fire Across the Rangeland-Xeric Forest Continuum of the Great Basin and Intermountain West, USA

NASA Astrophysics Data System (ADS)

Williams, C. J.; Pierson, F. B.; Robichaud, P. R.; Boll, J.; Al-Hamdan, O. Z.

2011-12-01

The increased role of wildland fire across the rangeland-xeric forest continuum in the western United States (US) presents landscape-scale consequences relative runoff and erosion. Concomitant climate conditions and altered plant community transitions in recent decades along grassland-shrubland-woodland-xeric forest transitions have promoted frequent and large wildland fires, and the continuance of the trend appears likely if current or warming climate conditions prevail. Much of the Great Basin and Intermountain West in the US now exists in a state in which rangeland and woodland wildfires stimulated by invasive cheatgrass and dense, horizontal and vertical fuel layers have a greater likelihood of progressing upslope into xeric forests. Drier moisture conditions and warmer seasonal air temperatures, along with dense fuel loads, have lengthened fire seasons and facilitated an increase in the frequency, severity and area burned in mid-elevation western US forests. These changes potentially increase the overall hydrologic vulnerability across the rangeland-xeric forest continuum by spatially and temporally increasing soil surface exposure to runoff and erosion processes. Plot-to-hillslope scale studies demonstrate burning may increase event runoff and/or erosion by factors of 2-40 over small-plots scales and more than 100-fold over large-plot to hillslope scales. Anecdotal reports of large-scale flooding and debris-flow events from rangelands and xeric forests following burning document the potential risk to resources (soil loss, water quality, degraded aquatic habitat, etc.), property and infrastructure, and human life. Such risks are particularly concerning for urban centers near the urban-wildland interface. We do not yet know the long-term ramifications of frequent soil loss associated with commonly occurring runoff events on repeatedly burned sites. However, plot to landscape-scale post-fire erosion rate estimates suggest potential losses of biologically important surface soils may be critically damaging for rangelands given inherent slow soil formation rates. This study presents a summary of fire effects on runoff and erosion across the rangeland-xeric forest continuum of the western US and highlights how that knowledge addresses post-fire hydrologic modeling needs. Further, we present a conceptual framework for advancing post-fire hydrologic vulnerability assessment and identify key areas for future research.

How does a three-dimensional continuum muscle model affect the kinematics and muscle strains of a finite element neck model compared to a discrete muscle model in rear-end, frontal, and lateral impacts.

PubMed

Hedenstierna, Sofia; Halldin, Peter

2008-04-15

A finite element (FE) model of the human neck with incorporated continuum or discrete muscles was used to simulate experimental impacts in rear, frontal, and lateral directions. The aim of this study was to determine how a continuum muscle model influences the impact behavior of a FE human neck model compared with a discrete muscle model. Most FE neck models used for impact analysis today include a spring element musculature and are limited to discrete geometries and nodal output results. A solid-element muscle model was thought to improve the behavior of the model by adding properties such as tissue inertia and compressive stiffness and by improving the geometry. It would also predict the strain distribution within the continuum elements. A passive continuum muscle model with nonlinear viscoelastic materials was incorporated into the KTH neck model together with active spring muscles and used in impact simulations. The resulting head and vertebral kinematics was compared with the results from a discrete muscle model as well as volunteer corridors. The muscle strain prediction was compared between the 2 muscle models. The head and vertebral kinematics were within the volunteer corridors for both models when activated. The continuum model behaved more stiffly than the discrete model and needed less active force to fit the experimental results. The largest difference was seen in the rear impact. The strain predicted by the continuum model was lower than for the discrete model. The continuum muscle model stiffened the response of the KTH neck model compared with a discrete model, and the strain prediction in the muscles was improved.

General topology meets model theory, on and

PubMed Central

Malliaris, Maryanthe; Shelah, Saharon

2013-01-01

Cantor proved in 1874 [Cantor G (1874) J Reine Angew Math 77:258–262] that the continuum is uncountable, and Hilbert’s first problem asks whether it is the smallest uncountable cardinal. A program arose to study cardinal invariants of the continuum, which measure the size of the continuum in various ways. By Gödel [Gödel K (1939) Proc Natl Acad Sci USA 25(4):220–224] and Cohen [Cohen P (1963) Proc Natl Acad Sci USA 50(6):1143–1148], Hilbert’s first problem is independent of ZFC (Zermelo-Fraenkel set theory with the axiom of choice). Much work both before and since has been done on inequalities between these cardinal invariants, but some basic questions have remained open despite Cohen’s introduction of forcing. The oldest and perhaps most famous of these is whether “,” which was proved in a special case by Rothberger [Rothberger F (1948) Fund Math 35:29–46], building on Hausdorff [Hausdorff (1936) Fund Math 26:241–255]. In this paper we explain how our work on the structure of Keisler’s order, a large-scale classification problem in model theory, led to the solution of this problem in ZFC as well as of an a priori unrelated open question in model theory. PMID:23836659

Simulating spontaneous aseismic and seismic slip events on evolving faults

NASA Astrophysics Data System (ADS)

Herrendörfer, Robert; van Dinther, Ylona; Pranger, Casper; Gerya, Taras

2017-04-01

Plate motion along tectonic boundaries is accommodated by different slip modes: steady creep, seismic slip and slow slip transients. Due to mainly indirect observations and difficulties to scale results from laboratory experiments to nature, it remains enigmatic which fault conditions favour certain slip modes. Therefore, we are developing a numerical modelling approach that is capable of simulating different slip modes together with the long-term fault evolution in a large-scale tectonic setting. We extend the 2D, continuum mechanics-based, visco-elasto-plastic thermo-mechanical model that was designed to simulate slip transients in large-scale geodynamic simulations (van Dinther et al., JGR, 2013). We improve the numerical approach to accurately treat the non-linear problem of plasticity (see also EGU 2017 abstract by Pranger et al.). To resolve a wide slip rate spectrum on evolving faults, we develop an invariant reformulation of the conventional rate-and-state dependent friction (RSF) and adapt the time step (Lapusta et al., JGR, 2000). A crucial part of this development is a conceptual ductile fault zone model that relates slip rates along discrete planes to the effective macroscopic plastic strain rates in the continuum. We test our implementation first in a simple 2D setup with a single fault zone that has a predefined initial thickness. Results show that deformation localizes in case of steady creep and for very slow slip transients to a bell-shaped strain rate profile across the fault zone, which suggests that a length scale across the fault zone may exist. This continuum length scale would overcome the common mesh-dependency in plasticity simulations and question the conventional treatment of aseismic slip on infinitely thin fault zones. We test the introduction of a diffusion term (similar to the damage description in Lyakhovsky et al., JMPS, 2011) into the state evolution equation and its effect on (de-)localization during faster slip events. We compare the slip spectrum in our simulations to conventional RSF simulations (Liu and Rice, JGR, 2007). We further demonstrate the capability of simulating the evolution of a fault zone and simultaneous occurrence of slip transients. From small random initial distributions of the state variable in an otherwise homogeneous medium, deformation localizes and forms curved zones of reduced states. These spontaneously formed fault zones host slip transients, which in turn contribute to the growth of the fault zone.

The integrate model of emotion, thinking and self regulation: an application to the "paradox of aging".

PubMed

Williams, Leanne M; Gatt, Justine M; Hatch, Ainslie; Palmer, Donna M; Nagy, Marie; Rennie, Christopher; Cooper, Nicholas J; Morris, Charlotte; Grieve, Stuart; Dobson-Stone, Carol; Schofield, Peter; Clark, C Richard; Gordon, Evian; Arns, Martijn; Paul, Robert H

2008-09-01

This study was undertaken using the INTEGRATE Model of brain organization, which is based on a temporal continuum of emotion, thinking and self regulation. In this model, the key organizing principle of self adaption is the motivation to minimize danger and maximize reward. This principle drives brain organization across a temporal continuum spanning milliseconds to seconds, minutes and hours. The INTEGRATE Model comprises three distinct processes across this continuum. Emotion is defined by automatic action tendencies triggered by signals that are significant due to their relevance to minimizing danger-maximizing reward (such as abrupt, high contrast stimuli). Thinking represents cognitive functions and feelings that rely on brain and body feedback emerging from around 200 ms post-stimulus onwards. Self regulation is the modulation of emotion, thinking and feeling over time, according to more abstract adaptions to minimize danger-maximize reward. Here, we examined the impact of dispositional factors, age and genetic variation, on this temporal continuum. Brain Resource methodology provided a standardized platform for acquiring genetic, brain and behavioral data in the same 1000 healthy subjects. Results showed a "paradox" of declining function in the "thinking" time scale over the lifespan (6 to 80+ years), but a corresponding preservation or even increase in automatic functions of "emotion" and "self regulation". This paradox was paralleled by a greater loss of grey matter in cortical association areas (assessed using MRI) over age, but a relative preservation of subcortical grey matter. Genetic polymorphisms associated with both healthy function and susceptibility to disorder (including the BDNFVal(66)Met, COMTVal(158/108)Met, MAOA and DRD4 tandem repeat and 5HTT-LPR polymorphisms) made specific contributions to emotion, thinking and self regulatory functions, which also varied according to age.

Multiscale Modeling and Simulation of Material Processing

DTIC Science & Technology

2006-07-01

As a re- GIMP simulations . Fig. 2 illustrates the contact algo- suit, MPM using a single mesh tends to induce early con- rithm for the contact pair ...21-07-2006 Final Performance Report 05-01-2003 - 04-30-2006 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Multiscale Modeling and Simulation of Material...development of scaling laws for multiscale simulations from atomistic to continuum using material testing techniques, such as tension and indentation

Cross-Linked Nanotube Materials with Variable Stiffness Tethers

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Odegard, Gregory M.; Herzog, Matthew N.; Gates, Thomas S.; Fay, Catherine C.

2004-01-01

The constitutive properties of a cross-linked single-walled carbon nanotube material are predicted with a multi-scale model. The material is modeled as a transversely isotropic solid using concepts from equivalent-continuum modeling. The elastic constants are determined using molecular dynamics simulation. Some parameters of the molecular force field are determined specifically for the cross-linker from ab initio calculations. A demonstration of how the cross-linked nanotubes may affect the properties of a nanotube/polyimide composite is included using a micromechanical analysis.

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

DTIC Science & Technology

2008-05-30

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

ALMA REVEALS POTENTIAL LOCALIZED DUST ENRICHMENT FROM MASSIVE STAR CLUSTERS IN II Zw 40

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

Consiglio, S. Michelle; Turner, Jean L.; Beck, Sara

2016-12-10

We present subarcsecond images of submillimeter CO and continuum emission from a local galaxy forming massive star clusters: the blue compact dwarf galaxy II Zw 40. At ∼0.″4 resolution (20 pc), the CO(3-2), CO(1-0), 3 mm, and 870 μ m continuum maps illustrate star formation on the scales of individual molecular clouds. Dust contributes about one-third of the 870 μ m continuum emission, with free–free accounting for the rest. On these scales, there is not a good correspondence between gas, dust, and free–free emission. Dust continuum is enhanced toward the star-forming region as compared to the CO emission. We suggestmore » that an unexpectedly low and spatially variable gas-to-dust ratio is the result of rapid and localized dust enrichment of clouds by the massive clusters of the starburst.« less

Absolute high spectral resolution measurements of surface solar radiation for detection of water vapour continuum absorption.

PubMed

Gardiner, T D; Coleman, M; Browning, H; Tallis, L; Ptashnik, I V; Shine, K P

2012-06-13

Solar-pointing Fourier transform infrared (FTIR) spectroscopy offers the capability to measure both the fine scale and broadband spectral structure of atmospheric transmission simultaneously across wide spectral regions. It is therefore suited to the study of both water vapour monomer and continuum absorption behaviours. However, in order to properly address this issue, it is necessary to radiatively calibrate the FTIR instrument response. A solar-pointing high-resolution FTIR spectrometer was deployed as part of the 'Continuum Absorption by Visible and Infrared radiation and its Atmospheric Relevance' (CAVIAR) consortium project. This paper describes the radiative calibration process using an ultra-high-temperature blackbody and the consideration of the related influence factors. The result is a radiatively calibrated measurement of the solar irradiation at the ground across the IR region from 2000 to 10 000 cm(-1) with an uncertainty of between 3.3 and 5.9 per cent. This measurement is shown to be in good general agreement with a radiative-transfer model. The results from the CAVIAR field measurements are being used in ongoing studies of atmospheric absorbers, in particular the water vapour continuum.

Advances in modelling of biomimetic fluid flow at different scales

PubMed Central

2011-01-01

The biomimetic flow at different scales has been discussed at length. The need of looking into the biological surfaces and morphologies and both geometrical and physical similarities to imitate the technological products and processes has been emphasized. The complex fluid flow and heat transfer problems, the fluid-interface and the physics involved at multiscale and macro-, meso-, micro- and nano-scales have been discussed. The flow and heat transfer simulation is done by various CFD solvers including Navier-Stokes and energy equations, lattice Boltzmann method and molecular dynamics method. Combined continuum-molecular dynamics method is also reviewed. PMID:21711847

The relationship between the carbon monoxide intensity and the radio continuum emission in spiral galaxies

NASA Technical Reports Server (NTRS)

Adler, David S.; Lo, K. Y.; Allen, Ronald J.

1991-01-01

The relationship between the velocity-integrated CO emission and the nonthermal radio continuum brightness in the disks of normal spiral galaxies is examined on a variety of length scales. On a global scale, the total CO intensity correlates strongly with the total radio continuum flux density for a sample of 31 galaxies. On scales of about 2 kpc or more in the disk of individual galaxies, it is found that the ratio I(CO)/T(20) remains fairly constant over the entire disk as well as from galaxy to galaxy. For the eight spirals in the sample, the disk-averaged values of I(CO)/T(20) range from 0.6-2.4, with the average over all eight galaxies being 1.3 +/- 0.6. It is concluded that what these various length scales actually trace are differences in the primary heating mechanism of the gas in the beam. The observed relationship between CO and nonthermal radio continuum emission can be explained by assuming that molecular gas in galactic disks is heated primarily by cosmic rays. The observed relationship is used to show that the brightness of synchrotron emission is proportional to n(cr) exp 0.4 - 0.9 in galactic disks.

Structure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations

NASA Astrophysics Data System (ADS)

Delgado-Buscalioni, Rafael; Coveney, Peter V.

2006-03-01

We analyse the structure of a single polymer tethered to a solid surface undergoing a Couette flow. We study the problem using molecular dynamics (MD) and hybrid MD-continuum simulations, wherein the polymer and the surrounding solvent are treated via standard MD, and the solvent flow farther away from the polymer is solved by continuum fluid dynamics (CFD). The polymer represents a freely jointed chain (FJC) and is modelled by Lennard-Jones (LJ) beads interacting through the FENE potential. The solvent (modelled as a LJ fluid) and a weakly attractive wall are treated at the molecular level. At large shear rates the polymer becomes more elongated than predicted by existing theoretical scaling laws. Also, along the normal-to-wall direction the structure observed for the FJC is, surprisingly, very similar to that predicted for a semiflexible chain. Comparison with previous Brownian dynamics simulations (which exclude both solvent and wall potential) indicates that these effects are due to the polymer-solvent and polymer-wall interactions. The hybrid simulations are in perfect agreement with the MD simulations, showing no trace of finite size effects. Importantly, the extra cost required to couple the MD and CFD domains is negligible.

ALMA sub-mm maser and dust distribution of VY Canis Majoris

NASA Astrophysics Data System (ADS)

Richards, A. M. S.; Impellizzeri, C. M. V.; Humphreys, E. M.; Vlahakis, C.; Vlemmings, W.; Baudry, A.; De Beck, E.; Decin, L.; Etoka, S.; Gray, M. D.; Harper, G. M.; Hunter, T. R.; Kervella, P.; Kerschbaum, F.; McDonald, I.; Melnick, G.; Muller, S.; Neufeld, D.; O'Gorman, E.; Parfenov, S. Yu.; Peck, A. B.; Shinnaga, H.; Sobolev, A. M.; Testi, L.; Uscanga, L.; Wootten, A.; Yates, J. A.; Zijlstra, A.

2014-12-01

Aims: Cool, evolved stars have copious, enriched winds. Observations have so far not fully constrained models for the shaping and acceleration of these winds. We need to understand the dynamics better, from the pulsating stellar surface to ~10 stellar radii, where radiation pressure on dust is fully effective. Asymmetric nebulae around some red supergiants imply the action of additional forces. Methods: We retrieved ALMA Science Verification data providing images of sub-mm line and continuum emission from VY CMa. This enables us to locate water masers with milli-arcsec accuracy and to resolve the dusty continuum. Results: The 658, 321, and 325 GHz masers lie in irregular, thick shells at increasing distances from the centre of expansion. For the first time this is confirmed as the stellar position, coinciding with a compact peak offset to the NW of the brightest continuum emission. The maser shells overlap but avoid each other on scales of up to 10 au. Their distribution is broadly consistent with excitation models but the conditions and kinematics are complicated by wind collisions, clumping, and asymmetries. Appendices are available in electronic form at http://www.aanda.org

Free vibration analysis of single-walled boron nitride nanotubes based on a computational mechanics framework

NASA Astrophysics Data System (ADS)

Yan, J. W.; Tong, L. H.; Xiang, Ping

2017-12-01

Free vibration behaviors of single-walled boron nitride nanotubes are investigated using a computational mechanics approach. Tersoff-Brenner potential is used to reflect atomic interaction between boron and nitrogen atoms. The higher-order Cauchy-Born rule is employed to establish the constitutive relationship for single-walled boron nitride nanotubes on the basis of higher-order gradient continuum theory. It bridges the gaps between the nanoscale lattice structures with a continuum body. A mesh-free modeling framework is constructed, using the moving Kriging interpolation which automatically satisfies the higher-order continuity, to implement numerical simulation in order to match the higher-order constitutive model. In comparison with conventional atomistic simulation methods, the established atomistic-continuum multi-scale approach possesses advantages in tackling atomic structures with high-accuracy and high-efficiency. Free vibration characteristics of single-walled boron nitride nanotubes with different boundary conditions, tube chiralities, lengths and radii are examined in case studies. In this research, it is pointed out that a critical radius exists for the evaluation of fundamental vibration frequencies of boron nitride nanotubes; opposite trends can be observed prior to and beyond the critical radius. Simulation results are presented and discussed.

Modeling reactive transport processes in fractured rock using the time domain random walk approach within a dual-porosity framework

NASA Astrophysics Data System (ADS)

Roubinet, D.; Russian, A.; Dentz, M.; Gouze, P.

2017-12-01

Characterizing and modeling hydrodynamic reactive transport in fractured rock are critical challenges for various research fields and applications including environmental remediation, geological storage, and energy production. To this end, we consider a recently developed time domain random walk (TDRW) approach, which is adapted to reproduce anomalous transport behaviors and capture heterogeneous structural and physical properties. This method is also very well suited to optimize numerical simulations by memory-shared massive parallelization and provide numerical results at various scales. So far, the TDRW approach has been applied for modeling advective-diffusive transport with mass transfer between mobile and immobile regions and simple (theoretical) reactions in heterogeneous porous media represented as single continuum domains. We extend this approach to dual-continuum representations considering a highly permeable fracture network embedded into a poorly permeable rock matrix with heterogeneous geochemical reactions occurring in both geological structures. The resulting numerical model enables us to extend the range of the modeled heterogeneity scales with an accurate representation of solute transport processes and no assumption on the Fickianity of these processes. The proposed model is compared to existing particle-based methods that are usually used to model reactive transport in fractured rocks assuming a homogeneous surrounding matrix, and is used to evaluate the impact of the matrix heterogeneity on the apparent reaction rates for different 2D and 3D simple-to-complex fracture network configurations.

A geohydrologic continuum theory for the spatial and temporal evolution of marsh-estuarine ecosystems

NASA Astrophysics Data System (ADS)

Dame, R.; Childers, D.; Koepfler, E.

Using ecosystem development theory and the River Continuum Concept as starting points, we present a new holistic theory to explain the spatial and temporal behaviour of marsh-estuarine ecosystems Along the marine-estuarine-freshwater gradient in response to sea-level rise. In this theory, a geohydrologic continuum represented by tidal channel provides a predictable physical model of how the marsh-estuarine ecosystem adapts until there is a change of state. North Inlet, South Carolina is used as an example of this marsh-estuarine continuum. Mature creeks are at the ocean-estuary interface and are strongly influenced by marine factors. Further into the estuary, less and less mature creeks are encountered which are dominated by smaller scale spatial and temporal controls such as oyster reefs. Immature or ephemeral creeks import both particulate and dissolved materials, while mature creeks export both forms of nutrients. Mid-aged creeks appear to take up particulate materials and release dissolved constituents. Ultimately, the continuum reaches the fresh-saltwater interface where a very young estuarine ecosystem invades a more mature type, under the influence of disturbance. Our new explanation satisfies most criteria for a good theory by being internally consistent to the location specified, generating testable hypothesis, not blindly adapting existing theories, agreeing with known properties of the ecosystem described and by generating new invigorating discussion within the scientific community.

Evaluating uncertainty in predicting spatially variable representative elementary scales in fractured aquifers, with application to Turkey Creek Basin, Colorado

USGS Publications Warehouse

Wellman, Tristan P.; Poeter, Eileen P.

2006-01-01

Computational limitations and sparse field data often mandate use of continuum representation for modeling hydrologic processes in large‐scale fractured aquifers. Selecting appropriate element size is of primary importance because continuum approximation is not valid for all scales. The traditional approach is to select elements by identifying a single representative elementary scale (RES) for the region of interest. Recent advances indicate RES may be spatially variable, prompting unanswered questions regarding the ability of sparse data to spatially resolve continuum equivalents in fractured aquifers. We address this uncertainty of estimating RES using two techniques. In one technique we employ data‐conditioned realizations generated by sequential Gaussian simulation. For the other we develop a new approach using conditioned random walks and nonparametric bootstrapping (CRWN). We evaluate the effectiveness of each method under three fracture densities, three data sets, and two groups of RES analysis parameters. In sum, 18 separate RES analyses are evaluated, which indicate RES magnitudes may be reasonably bounded using uncertainty analysis, even for limited data sets and complex fracture structure. In addition, we conduct a field study to estimate RES magnitudes and resulting uncertainty for Turkey Creek Basin, a crystalline fractured rock aquifer located 30 km southwest of Denver, Colorado. Analyses indicate RES does not correlate to rock type or local relief in several instances but is generally lower within incised creek valleys and higher along mountain fronts. Results of this study suggest that (1) CRWN is an effective and computationally efficient method to estimate uncertainty, (2) RES predictions are well constrained using uncertainty analysis, and (3) for aquifers such as Turkey Creek Basin, spatial variability of RES is significant and complex.

A Close Look At The Relationship Between WMAP (ILC) Small-Scale Features And Galactic HI Structure

NASA Astrophysics Data System (ADS)

Verschuur, Gerrit L.

2012-05-01

Galactic HI emission profiles surrounding two pairs of features located where large-scale filaments at very different velocities overlap were decomposed into Gaussian components. Families of components defined by similarity of center velocities and line widths were identified and found to be spatially related. Each of the two pairs of HI peaks straddle a high-frequency continuum source revealed in the WMAP survey data. It is suggested that where filamentary HI features are directly interacting high-frequency continuum radiation is being produced. The previously hypothesized mechanism for producing high-frequency continuum radiation involving free-free emission from electrons in the interstellar medium, in this case created where HI filaments interact to produce fractional ionizations of order 5 to 15%, fit the data very closely. The results confirm that WMAP data on small-scale structures believed to be cosmological in origin are in fact compromised by the presence of intervening galactic sources of interstellar electrons clumped on scales typical of interstellar HI structure.

Increasing meaning in measurement: a Rasch analysis of the Child-Adolescent Teasing Scale.

PubMed

Vessey, Judith A; DiFazio, Rachel L; Strout, Tania D

2012-01-01

In today's increasingly violent society, many childhood incidents that begin as simple teasing deteriorate into persistent bullying. The Child-Adolescent Teasing Scale (CATS) was developed to measure self-perceived teasing in youths aged 11-15 years. It was validated initially using the principles of classical test theory and deemed to be a reliable and valid measure of teasing; it has been responsive to change in intervention studies. The aim of this study was to evaluate further the psychometric properties of the CATS by evaluating the degree to which the CATS items are congruent with the primary assumptions of the Rasch measurement model. A methodological study design using a Rasch Rating Scale Model was utilized to examine the psychometric properties of the 32-item CATS. The sample of the CATS consisted of 666 youths aged 11-15 years from diverse racial and socioeconomic backgrounds and geographic regions. Unidimensionality, hierarchical ordering, and stretching of the variable's responses along a continuum were examined. The current CATS subscales do not fit the criteria for the Rasch model. The subscales are not unidimensional or hierarchical and do not exist on upon a continuum upon which items can be ordered and children can be placed. The divergent results between the classical test theory and Rasch analyses, although not completely surprising, underscore the need for continued refinement of an instrument's psychometric properties to ensure it is measuring the concept of interest in the way it was intended.

Analytical Models of Exoplanetary Atmospheres. V. Non-gray Thermal Structure with Coherent Scattering

NASA Astrophysics Data System (ADS)

Mohandas, Gopakumar; Pessah, Martin E.; Heng, Kevin

2018-05-01

We apply the picket fence treatment to model the effects brought about by spectral lines on the thermal structure of irradiated atmospheres. The lines may be due to pure absorption processes, pure coherent scattering processes, or some combination of absorption and scattering. If the lines arise as a pure absorption process, the surface layers of the atmosphere are cooler, whereas this surface cooling is completely absent if the lines are due to pure coherent isotropic scattering. The lines also lead to a warming of the deeper atmosphere. The warming of the deeper layers is, however, independent of the nature of line formation. Accounting for coherent isotropic scattering in the shortwave and longwave continuum results in anti-greenhouse cooling and greenhouse warming on an atmosphere-wide scale. The effects of coherent isotropic scattering in the line and continuum operate in tandem to determine the resulting thermal structure of the irradiated atmosphere.

Stress distribution retrieval in granular materials: A multi-scale model and digital image correlation measurements

NASA Astrophysics Data System (ADS)

Bruno, Luigi; Decuzzi, Paolo; Gentile, Francesco

2016-01-01

The promise of nanotechnology lies in the possibility of engineering matter on the nanoscale and creating technological interfaces that, because of their small scales, may directly interact with biological objects, creating new strategies for the treatment of pathologies that are otherwise beyond the reach of conventional medicine. Nanotechnology is inherently a multiscale, multiphenomena challenge. Fundamental understanding and highly accurate predictive methods are critical to successful manufacturing of nanostructured materials, bio/mechanical devices and systems. In biomedical engineering, and in the mechanical analysis of biological tissues, classical continuum approaches are routinely utilized, even if these disregard the discrete nature of tissues, that are an interpenetrating network of a matrix (the extra cellular matrix, ECM) and a generally large but finite number of cells with a size falling in the micrometer range. Here, we introduce a nano-mechanical theory that accounts for the-non continuum nature of bio systems and other discrete systems. This discrete field theory, doublet mechanics (DM), is a technique to model the mechanical behavior of materials over multiple scales, ranging from some millimeters down to few nanometers. In the paper, we use this theory to predict the response of a granular material to an external applied load. Such a representation is extremely attractive in modeling biological tissues which may be considered as a spatial set of a large number of particulate (cells) dispersed in an extracellular matrix. Possibly more important of this, using digital image correlation (DIC) optical methods, we provide an experimental verification of the model.

Effective Particle Size From Molecular Dynamics Simulations in Fluids

DOE PAGES

Ju, Jianwei; Welch, Paul Michael Jr.; Rasmussen, Kim Orskov; ...

2017-12-08

Here, we report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. Thismore » procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks–Chandler–Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ~0.75σ, where σ defines the length scale of the force interaction (the LJ diameter). The effective “hydrodynamic” radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ, but agree with a value developed from the atomistic analysis of the viscosity of such systems.« less

Effective Particle Size From Molecular Dynamics Simulations in Fluids

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

Ju, Jianwei; Welch, Paul Michael Jr.; Rasmussen, Kim Orskov

Here, we report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. Thismore » procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks–Chandler–Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ~0.75σ, where σ defines the length scale of the force interaction (the LJ diameter). The effective “hydrodynamic” radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ, but agree with a value developed from the atomistic analysis of the viscosity of such systems.« less

Redefining ADHD Using an Adult Population: Should Inattention be Viewed as a Separate Dimension From Cognitive and Physiological Activity Level?

PubMed

Miller, Nathan; Prevatt, Frances

2017-10-01

The purpose of this study was to reexamine the latent structure of ADHD and sluggish cognitive tempo (SCT) due to issues with construct validity. Two proposed changes to the construct include viewing hyperactivity and sluggishness (hypoactivity) as a single continuum of activity level, and viewing inattention as a separate dimension from activity level. Data were collected from 1,398 adults using Amazon's MTurk. A new scale measuring activity level was developed, and scores of Inattention were regressed onto scores of Activity Level using curvilinear regression. The Activity Level scale showed acceptable levels of internal consistency, normality, and unimodality. Curvilinear regression indicates that a quadratic (curvilinear) model accurately explains a small but significant portion of the variance in levels of inattention. Hyperactivity and hypoactivity may be viewed as a continuum, rather than separate disorders. Inattention may have a U-shaped relationship with activity level. Linear analyses may be insufficient and inaccurate for studying ADHD.

Equivalent-Continuum Modeling of Nano-Structured Materials

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

2001-01-01

A method has been developed for modeling structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As an important example with direct application to the development and characterization of single-walled carbon nanotubes, the model has been applied to determine the effective continuum geometry of a graphene sheet. A representative volume element of the equivalent-continuum model has been developed with an effective thickness. This effective thickness has been shown to be similar to, but slightly smaller than, the interatomic spacing of graphite.

Prediction of Size Effects in Notched Laminates Using Continuum Damage Mechanics

NASA Technical Reports Server (NTRS)

Camanho, D. P.; Maimi, P.; Davila, C. G.

2007-01-01

This paper examines the use of a continuum damage model to predict strength and size effects in notched carbon-epoxy laminates. The effects of size and the development of a fracture process zone before final failure are identified in an experimental program. The continuum damage model is described and the resulting predictions of size effects are compared with alternative approaches: the point stress and the inherent flaw models, the Linear-Elastic Fracture Mechanics approach, and the strength of materials approach. The results indicate that the continuum damage model is the most accurate technique to predict size effects in composites. Furthermore, the continuum damage model does not require any calibration and it is applicable to general geometries and boundary conditions.

The effects of wind disturbance on temperate rain forest structure and dynamics of southeast Alaska.

Treesearch

Gregory J. Nowacki; Marc G. Kramer

1998-01-01

Wind disturbance plays a fundamental role in shaping forest dynamics in southeast Alaska. Recent studies have increased our appreciation for the effects of wind at both large and small scales. Current thinking is that wind disturbance characteristics change over a continuum dependent on landscape features (e.g., exposure, landscape position, topography). Data modeling...

A nonlocal continuum model for the biaxial buckling analysis of composite nanoplates with shape memory alloy nanowires

NASA Astrophysics Data System (ADS)

Farajpour, M. R.; Shahidi, A. R.; Farajpour, A.

2018-03-01

In this study, the buckling behavior of a three-layered composite nanoplate reinforced with shape memory alloy (SMA) nanowires is examined. Whereas the upper and lower layers are reinforced with typical nanowires, SMA nanoscale wires are used to strengthen the middle layer of the system. The composite nanoplate is assumed to be under the action of biaxial compressive loading. A scale-dependent mathematical model is presented with the consideration of size effects within the context of the Eringen’s nonlocal continuum mechanics. Using the one-dimensional Brinson’s theory and the Kirchhoff theory of plates, the governing partial differential equations of SMA nanowire-reinforced hybrid nanoplates are derived. Both lateral and longitudinal deflections are taken into consideration in the theoretical formulation and method of solution. In order to reduce the governing differential equations to their corresponding algebraic equations, a discretization approach based on the differential quadrature method is employed. The critical buckling loads of the hybrid nanosystem with various boundary conditions are obtained with the use of a standard eigenvalue solver. It is found that the stability response of SMA composite nanoplates is strongly sensitive to the small scale effect.

NUMERICAL SIMULATION OF NANOINDENTATION AND PATCH CLAMP EXPERIMENTS ON MECHANOSENSITIVE CHANNELS OF LARGE CONDUCTANCE IN ESCHERICHIA COLI

PubMed Central

Tang, Yuye; Chen, Xi; Yoo, Jejoong; Yethiraj, Arun; Cui, Qiang

2010-01-01

A hierarchical simulation framework that integrates information from all-atom simulations into a finite element model at the continuum level is established to study the mechanical response of a mechanosensitive channel of large conductance (MscL) in bacteria Escherichia Coli (E.coli) embedded in a vesicle formed by the dipalmitoylphosphatidycholine (DPPC) lipid bilayer. Sufficient structural details of the protein are built into the continuum model, with key parameters and material properties derived from molecular mechanics simulations. The multi-scale framework is used to analyze the gating of MscL when the lipid vesicle is subjective to nanoindentation and patch clamp experiments, and the detailed structural transitions of the protein are obtained explicitly as a function of external load; it is currently impossible to derive such information based solely on all-atom simulations. The gating pathways of E.coli-MscL qualitatively agree with results from previous patch clamp experiments. The gating mechanisms under complex indentation-induced deformation are also predicted. This versatile hierarchical multi-scale framework may be further extended to study the mechanical behaviors of cells and biomolecules, as well as to guide and stimulate biomechanics experiments. PMID:21874098

Friction laws at the nanoscale.

PubMed

Mo, Yifei; Turner, Kevin T; Szlufarska, Izabela

2009-02-26

Macroscopic laws of friction do not generally apply to nanoscale contacts. Although continuum mechanics models have been predicted to break down at the nanoscale, they continue to be applied for lack of a better theory. An understanding of how friction force depends on applied load and contact area at these scales is essential for the design of miniaturized devices with optimal mechanical performance. Here we use large-scale molecular dynamics simulations with realistic force fields to establish friction laws in dry nanoscale contacts. We show that friction force depends linearly on the number of atoms that chemically interact across the contact. By defining the contact area as being proportional to this number of interacting atoms, we show that the macroscopically observed linear relationship between friction force and contact area can be extended to the nanoscale. Our model predicts that as the adhesion between the contacting surfaces is reduced, a transition takes place from nonlinear to linear dependence of friction force on load. This transition is consistent with the results of several nanoscale friction experiments. We demonstrate that the breakdown of continuum mechanics can be understood as a result of the rough (multi-asperity) nature of the contact, and show that roughness theories of friction can be applied at the nanoscale.

Effects of continuum breakdown on hypersonic aerothermodynamics for reacting flow

NASA Astrophysics Data System (ADS)

Holman, Timothy D.; Boyd, Iain D.

2011-02-01

This study investigates the effects of continuum breakdown on the surface aerothermodynamic properties (pressure, stress, and heat transfer rate) of a sphere in a Mach 25 flow of reacting air in regimes varying from continuum to a rarefied gas. Results are generated using both continuum [computational fluid dynamics (CFD)] and particle [direct simulation Monte Carlo (DSMC)] approaches. The DSMC method utilizes a chemistry model that calculates the backward rates from an equilibrium constant. A preferential dissociation model is modified in the CFD method to better compare with the vibrationally favored dissociation model that is utilized in the DSMC method. Tests of these models are performed to confirm their validity and to compare the chemistry models in both numerical methods. This study examines the effect of reacting air flow on continuum breakdown and the surface properties of the sphere. As the global Knudsen number increases, the amount of continuum breakdown in the flow and on the surface increases. This increase in continuum breakdown significantly affects the surface properties, causing an increase in the differences between CFD and DSMC. Explanations are provided for the trends observed.

Continuum damage modeling and simulation of hierarchical dental enamel

NASA Astrophysics Data System (ADS)

Ma, Songyun; Scheider, Ingo; Bargmann, Swantje

2016-05-01

Dental enamel exhibits high fracture toughness and stiffness due to a complex hierarchical and graded microstructure, optimally organized from nano- to macro-scale. In this study, a 3D representative volume element (RVE) model is adopted to study the deformation and damage behavior of the fibrous microstructure. A continuum damage mechanics model coupled to hyperelasticity is developed for modeling the initiation and evolution of damage in the mineral fibers as well as protein matrix. Moreover, debonding of the interface between mineral fiber and protein is captured by employing a cohesive zone model. The dependence of the failure mechanism on the aspect ratio of the mineral fibers is investigated. In addition, the effect of the interface strength on the damage behavior is studied with respect to geometric features of enamel. Further, the effect of an initial flaw on the overall mechanical properties is analyzed to understand the superior damage tolerance of dental enamel. The simulation results are validated by comparison to experimental data from micro-cantilever beam testing at two hierarchical levels. The transition of the failure mechanism at different hierarchical levels is also well reproduced in the simulations.

Revisiting the continuum model of tendon pathology: what is its merit in clinical practice and research?

PubMed Central

Cook, J L; Rio, E; Purdam, C R; Docking, S I

2016-01-01

The pathogenesis of tendinopathy and the primary biological change in the tendon that precipitates pathology have generated several pathoaetiological models in the literature. The continuum model of tendon pathology, proposed in 2009, synthesised clinical and laboratory-based research to guide treatment choices for the clinical presentations of tendinopathy. While the continuum has been cited extensively in the literature, its clinical utility has yet to be fully elucidated. The continuum model proposed a model for staging tendinopathy based on the changes and distribution of disorganisation within the tendon. However, classifying tendinopathy based on structure in what is primarily a pain condition has been challenged. The interplay between structure, pain and function is not yet fully understood, which has partly contributed to the complex clinical picture of tendinopathy. Here we revisit and assess the merit of the continuum model in the context of new evidence. We (1) summarise new evidence in tendinopathy research in the context of the continuum, (2) discuss tendon pain and the relevance of a model based on structure and (3) describe relevant clinical elements (pain, function and structure) to begin to build a better understanding of the condition. Our goal is that the continuum model may help guide targeted treatments and improved patient outcomes. PMID:27127294

Generalized continuum modeling of scale-dependent crystalline plasticity

NASA Astrophysics Data System (ADS)

Mayeur, Jason R.

The use of metallic material systems (e.g. pure metals, alloys, metal matrix composites) in a wide range of engineering applications from medical devices to electronic components to automobiles continues to motivate the development of improved constitutive models to meet increased performance demands while minimizing cost. Emerging technologies often incorporate materials in which the dominant microstructural features have characteristic dimensions reaching into the submicron and nanometer regime. Metals comprised of such fine microstructures often exhibit unique and size-dependent mechanical response, and classical approaches to constitutive model development at engineering (continuum) scales, being local in nature, are inadequate for describing such behavior. Therefore, traditional modeling frameworks must be augmented and/or reformulated to account for such phenomena. Crystal plasticity constitutive models have proven quite capable of capturing first-order microstructural effects such as grain orientation (elastic/plastic anisotropy), grain morphology, phase distribution, etc. on the deformation behavior of both single and polycrystals, yet suffer from the same limitations as other local continuum theories with regard to capturing scale-dependent mechanical response. This research is focused on the development, numerical implementation, and application of a generalized (nonlocal) theory of single crystal plasticity capable of describing the scale-dependent mechanical response of both single and polycrystalline metals that arises as a result of heterogeneous deformation. This research developed a dislocation-based theory of micropolar single crystal plasticity. The majority of nonlocal crystal plasticity theories are predicated on the connection between gradients of slip and geometrically necessary dislocations. Due to the diversity of existing nonlocal crystal plasticity theories, a review, summary, and comparison of representative model classes is presented in Chapter 2 from a unified dislocation-based perspective. The discussion of the continuum crystal plasticity theories is prefaced by a brief review of discrete dislocation plasticity, which facilitates the comparison of certain model aspects and also serves as a reference for latter segments of the research which make connection to this constitutive description. Chapter 2 has utility not only as a literature review, but also as a synthesis and analysis of competing and alternative nonlocal crystal plasticity modeling strategies from a common viewpoint. The micropolar theory of single crystal plasticity is presented in Chapter 3. Two different types of flow criteria are considered - the so-called single and multicriterion theories, and several variations of the dislocation-based strength models appropriate for each theory are presented and discussed. The numerical implementation of the two-dimensional version of the constitutive theory is given in Chapter 4. A user element subroutine for the implicit commercial finite element code Abaqus/Standard is developed and validated through the solution of initial-boundary value problems with closed-form solutions. Convergent behavior of the subroutine is also demonstrated for an initial-boundary value problem exhibiting strain localization. In Chapter 5, the models are employed to solve several standard initial-boundary value problems for heterogeneously deforming single crystals including simple shearing of a semi-infinite constrained thin film, pure bending of thin films, and simple shearing of a metal matrix composite with elastic inclusions. The simulation results are compared to those obtained from the solution of equivalent boundary value problems using discrete dislocation dynamics and alternative generalized crystal plasticity theories. Comparison and calibration with respect to the former provides guidance in the specification of non-traditional material parameters that arise in the model formulation and demonstrates its effectiveness at capturing the heterogeneous deformation fields and size-dependent mechanical behavior predicted by a finer scale constitutive description. Finally, in Chapter 6, the models are applied to simulate the deformation behavior of small polycrystalline ensembles. Several grain boundary constitutive descriptions are explored and the response characteristics are analyzed with respect to experimental observations as well as results obtained from discrete dislocation dynamics and alternative nonlocal crystal plasticity theories. Particular attention is focused on how the various grain boundary descriptions serve to either locally concentrate or diffuse deformation heterogeneity as a function of grain size.

Local-Scale Simulations of Nucleate Boiling on Micrometer Featured Surfaces: Preprint

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

Sitaraman, Hariswaran; Moreno, Gilberto; Narumanchi, Sreekant V

2017-08-03

A high-fidelity computational fluid dynamics (CFD)-based model for bubble nucleation of the refrigerant HFE7100 on micrometer-featured surfaces is presented in this work. The single-fluid incompressible Navier-Stokes equations, along with energy transport and natural convection effects are solved on a featured surface resolved grid. An a priori cavity detection method is employed to convert raw profilometer data of a surface into well-defined cavities. The cavity information and surface morphology are represented in the CFD model by geometric mesh deformations. Surface morphology is observed to initiate buoyancy-driven convection in the liquid phase, which in turn results in faster nucleation of cavities. Simulationsmore » pertaining to a generic rough surface show a trend where smaller size cavities nucleate with higher wall superheat. This local-scale model will serve as a self-consistent connection to larger device scale continuum models where local feature representation is not possible.« less

Local-Scale Simulations of Nucleate Boiling on Micrometer-Featured Surfaces

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

Sitaraman, Hariswaran; Moreno, Gilberto; Narumanchi, Sreekant V

2017-07-12

A high-fidelity computational fluid dynamics (CFD)-based model for bubble nucleation of the refrigerant HFE7100 on micrometer-featured surfaces is presented in this work. The single-fluid incompressible Navier-Stokes equations, along with energy transport and natural convection effects are solved on a featured surface resolved grid. An a priori cavity detection method is employed to convert raw profilometer data of a surface into well-defined cavities. The cavity information and surface morphology are represented in the CFD model by geometric mesh deformations. Surface morphology is observed to initiate buoyancy-driven convection in the liquid phase, which in turn results in faster nucleation of cavities. Simulationsmore » pertaining to a generic rough surface show a trend where smaller size cavities nucleate with higher wall superheat. This local-scale model will serve as a self-consistent connection to larger device scale continuum models where local feature representation is not possible.« less

Multi-scale Rule-of-Mixtures Model of Carbon Nanotube/Carbon Fiber/Epoxy Lamina

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Roddick, Jaret C.; Gates, Thomas S.

2005-01-01

A unidirectional carbon fiber/epoxy lamina in which the carbon fibers are coated with single-walled carbon nanotubes is modeled with a multi-scale method, the atomistically informed rule-of-mixtures. This multi-scale model is designed to include the effect of the carbon nanotubes on the constitutive properties of the lamina. It included concepts from the molecular dynamics/equivalent continuum methods, micromechanics, and the strength of materials. Within the model both the nanotube volume fraction and nanotube distribution were varied. It was found that for a lamina with 60% carbon fiber volume fraction, the Young's modulus in the fiber direction varied with changes in the nanotube distribution, from 138.8 to 140 GPa with nanotube volume fractions ranging from 0.0001 to 0.0125. The presence of nanotube near the surface of the carbon fiber is therefore expected to have a small, but positive, effect on the constitutive properties of the lamina.

Homogenized boundary conditions and resonance effects in Faraday cages

PubMed Central

Hewitt, I. J.

2016-01-01

We present a mathematical study of two-dimensional electrostatic and electromagnetic shielding by a cage of conducting wires (the so-called ‘Faraday cage effect’). Taking the limit as the number of wires in the cage tends to infinity, we use the asymptotic method of multiple scales to derive continuum models for the shielding, involving homogenized boundary conditions on an effective cage boundary. We show how the resulting models depend on key cage parameters such as the size and shape of the wires, and, in the electromagnetic case, on the frequency and polarization of the incident field. In the electromagnetic case, there are resonance effects, whereby at frequencies close to the natural frequencies of the equivalent solid shell, the presence of the cage actually amplifies the incident field, rather than shielding it. By appropriately modifying the continuum model, we calculate the modified resonant frequencies, and their associated peak amplitudes. We discuss applications to radiation containment in microwave ovens and acoustic scattering by perforated shells. PMID:27279775

Homogenized boundary conditions and resonance effects in Faraday cages

NASA Astrophysics Data System (ADS)

Hewett, D. P.; Hewitt, I. J.

2016-05-01

We present a mathematical study of two-dimensional electrostatic and electromagnetic shielding by a cage of conducting wires (the so-called `Faraday cage effect'). Taking the limit as the number of wires in the cage tends to infinity, we use the asymptotic method of multiple scales to derive continuum models for the shielding, involving homogenized boundary conditions on an effective cage boundary. We show how the resulting models depend on key cage parameters such as the size and shape of the wires, and, in the electromagnetic case, on the frequency and polarization of the incident field. In the electromagnetic case, there are resonance effects, whereby at frequencies close to the natural frequencies of the equivalent solid shell, the presence of the cage actually amplifies the incident field, rather than shielding it. By appropriately modifying the continuum model, we calculate the modified resonant frequencies, and their associated peak amplitudes. We discuss applications to radiation containment in microwave ovens and acoustic scattering by perforated shells.

Homogenized boundary conditions and resonance effects in Faraday cages.

PubMed

Hewett, D P; Hewitt, I J

2016-05-01

We present a mathematical study of two-dimensional electrostatic and electromagnetic shielding by a cage of conducting wires (the so-called 'Faraday cage effect'). Taking the limit as the number of wires in the cage tends to infinity, we use the asymptotic method of multiple scales to derive continuum models for the shielding, involving homogenized boundary conditions on an effective cage boundary. We show how the resulting models depend on key cage parameters such as the size and shape of the wires, and, in the electromagnetic case, on the frequency and polarization of the incident field. In the electromagnetic case, there are resonance effects, whereby at frequencies close to the natural frequencies of the equivalent solid shell, the presence of the cage actually amplifies the incident field, rather than shielding it. By appropriately modifying the continuum model, we calculate the modified resonant frequencies, and their associated peak amplitudes. We discuss applications to radiation containment in microwave ovens and acoustic scattering by perforated shells.

Turbulent and Laminar Flow in Karst Conduits Under Unsteady Flow Conditions: Interpretation of Pumping Tests by Discrete Conduit-Continuum Modeling

NASA Astrophysics Data System (ADS)

Giese, M.; Reimann, T.; Bailly-Comte, V.; Maréchal, J.-C.; Sauter, M.; Geyer, T.

2018-03-01

Due to the duality in terms of (1) the groundwater flow field and (2) the discharge conditions, flow patterns of karst aquifer systems are complex. Estimated aquifer parameters may differ by several orders of magnitude from local (borehole) to regional (catchment) scale because of the large contrast in hydraulic parameters between matrix and conduit, their heterogeneity and anisotropy. One approach to deal with the scale effect problem in the estimation of hydraulic parameters of karst aquifers is the application of large-scale experiments such as long-term high-abstraction conduit pumping tests, stimulating measurable groundwater drawdown in both, the karst conduit system as well as the fractured matrix. The numerical discrete conduit-continuum modeling approach MODFLOW-2005 Conduit Flow Process Mode 1 (CFPM1) is employed to simulate laminar and nonlaminar conduit flow, induced by large-scale experiments, in combination with Darcian matrix flow. Effects of large-scale experiments were simulated for idealized settings. Subsequently, diagnostic plots and analyses of different fluxes are applied to interpret differences in the simulated conduit drawdown and general flow patterns. The main focus is set on the question to which extent different conduit flow regimes will affect the drawdown in conduit and matrix depending on the hydraulic properties of the conduit system, i.e., conduit diameter and relative roughness. In this context, CFPM1 is applied to investigate the importance of considering turbulent conditions for the simulation of karst conduit flow. This work quantifies the relative error that results from assuming laminar conduit flow for the interpretation of a synthetic large-scale pumping test in karst.

Fabric and connectivity as field descriptors for deformations in granular media

NASA Astrophysics Data System (ADS)

Wan, Richard; Pouragha, Mehdi

2015-01-01

Granular materials involve microphysics across the various scales giving rise to distinct behaviours of geomaterials, such as steady states, plastic limit states, non-associativity of plastic and yield flow, as well as instability of homogeneous deformations through strain localization. Incorporating such micro-scale characteristics is one of the biggest challenges in the constitutive modelling of granular materials, especially when micro-variables may be interdependent. With this motivation, we use two micro-variables such as coordination number and fabric anisotropy computed from tessellation of the granular material to describe its state at the macroscopic level. In order to capture functional dependencies between micro-variables, the correlation between coordination number and fabric anisotropy limits is herein formulated at the particle level rather than on an average sense. This is the essence of the proposed work which investigates the evolutions of coordination number distribution (connectivity) and anisotropy (contact normal) distribution curves with deformation history and their inter-dependencies through discrete element modelling in two dimensions. These results enter as probability distribution functions into homogenization expressions during upscaling to a continuum constitutive model using tessellation as an abstract representation of the granular system. The end product is a micro-mechanically inspired continuum model with both coordination number and fabric anisotropy as underlying micro-variables incorporated into a plasticity flow rule. The derived plastic potential bears striking resemblance to cam-clay or stress-dilatancy-type yield surfaces used in soil mechanics.

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

PubMed

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

2017-06-13

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

Blockspin renormalization-group study of color confinement due to violation of the non-Abelian Bianchi identity

NASA Astrophysics Data System (ADS)

Suzuki, Tsuneo

2018-02-01

Blockspin transformation of topological defects is applied to the violation of the non-Abelian Bianchi identity (VNABI) on lattice defined as Abelian monopoles. To get rid of lattice artifacts, we introduce (1) smooth gauge fixings such as the maximal center gauge (MCG), (2) blockspin transformations and (3) the tadpole-improved gauge action. The effective action can be determined by adopting the inverse Monte Carlo method. The coupling constants F (i ) of the effective action depend on the coupling of the lattice action β and the number of the blocking step n . But it is found that F (i ) satisfies a beautiful scaling; that is, they are a function of the product b =n a (β ) alone for lattice coupling constants 3.0 ≤β ≤3.9 and the steps of blocking 1 ≤n ≤12 . The effective action showing the scaling behavior can be regarded as an almost perfect action corresponding to the continuum limit, since a →0 as n →∞ for fixed b . The infrared effective monopole action keeps the global color invariance when smooth gauges such as MCG keeping the invariance are adopted. The almost perfect action showing the scaling is found to be independent of the smooth gauges adopted here as naturally expected from the gauge invariance of the continuum theory. Then we compare the results with those obtained by the analytic blocking method of topological defects from the continuum, assuming local two-point interactions are dominant as the infrared effective action. The action is formulated in the continuum limit while the couplings of these actions can be derived from simple observables calculated numerically on lattices with a finite lattice spacing. When use is made of Berezinskii-Kosterlitz-Thouless (BKT) transformation, the infrared monopole action can be transformed into that of the string model. Since large b =n a (β ) corresponds to the strong-coupling region in the string model, the physical string tension and the lowest glueball mass can be evaluated analytically with the use of the strong-coupling expansion of the string model. The almost perfect action gives us √{σ }≃1.3 √{σphys } for b ≥1.0 (σphys-1 /2) , whereas the scalar glueball mass is kept to be near M (0++)˜3.7 √{σphys } . In addition, using the effective action composed of 10 simple quadratic interactions alone, we can almost explain analytically the scaling function of the squared monopole density determined numerically for a large b region when b >1.2 (σphys-1 /2).

Improved Strength and Damage Modeling of Geologic Materials

NASA Astrophysics Data System (ADS)

Stewart, Sarah; Senft, Laurel

2007-06-01

Collisions and impact cratering events are important processes in the evolution of planetary bodies. The time and length scales of planetary collisions, however, are inaccessible in the laboratory and require the use of shock physics codes. We present the results from a new rheological model for geological materials implemented in the CTH code [1]. The `ROCK' model includes pressure, temperature, and damage effects on strength, as well as acoustic fluidization during impact crater collapse. We demonstrate that the model accurately reproduces final crater shapes, tensile cracking, and damaged zones from laboratory to planetary scales. The strength model requires basic material properties; hence, the input parameters may be benchmarked to laboratory results and extended to planetary collision events. We show the effects of varying material strength parameters, which are dependent on both scale and strain rate, and discuss choosing appropriate parameters for laboratory and planetary situations. The results are a significant improvement in models of continuum rock deformation during large scale impact events. [1] Senft, L. E., Stewart, S. T. Modeling Impact Cratering in Layered Surfaces, J. Geophys. Res., submitted.

Relativistic corrections and non-Gaussianity in radio continuum surveys

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

Maartens, Roy; Zhao, Gong-Bo; Bacon, David

Forthcoming radio continuum surveys will cover large volumes of the observable Universe and will reach to high redshifts, making them potentially powerful probes of dark energy, modified gravity and non-Gaussianity. We consider the continuum surveys with LOFAR, WSRT and ASKAP, and examples of continuum surveys with the SKA. We extend recent work on these surveys by including redshift space distortions and lensing convergence in the radio source auto-correlation. In addition we compute the general relativistic (GR) corrections to the angular power spectrum. These GR corrections to the standard Newtonian analysis of the power spectrum become significant on scales near andmore » beyond the Hubble scale at each redshift. We find that the GR corrections are at most percent-level in LOFAR, WODAN and EMU surveys, but they can produce O(10%) changes for high enough sensitivity SKA continuum surveys. The signal is however dominated by cosmic variance, and multiple-tracer techniques will be needed to overcome this problem. The GR corrections are suppressed in continuum surveys because of the integration over redshift — we expect that GR corrections will be enhanced for future SKA HI surveys in which the source redshifts will be known. We also provide predictions for the angular power spectra in the case where the primordial perturbations have local non-Gaussianity. We find that non-Gaussianity dominates over GR corrections, and rises above cosmic variance when f{sub NL}∼>5 for SKA continuum surveys.« less

Predicting the breakdown strength and lifetime of nanocomposites using a multi-scale modeling approach

NASA Astrophysics Data System (ADS)

Huang, Yanhui; Zhao, He; Wang, Yixing; Ratcliff, Tyree; Breneman, Curt; Brinson, L. Catherine; Chen, Wei; Schadler, Linda S.

2017-08-01

It has been found that doping dielectric polymers with a small amount of nanofiller or molecular additive can stabilize the material under a high field and lead to increased breakdown strength and lifetime. Choosing appropriate fillers is critical to optimizing the material performance, but current research largely relies on experimental trial and error. The employment of computer simulations for nanodielectric design is rarely reported. In this work, we propose a multi-scale modeling approach that employs ab initio, Monte Carlo, and continuum scales to predict the breakdown strength and lifetime of polymer nanocomposites based on the charge trapping effect of the nanofillers. The charge transfer, charge energy relaxation, and space charge effects are modeled in respective hierarchical scales by distinctive simulation techniques, and these models are connected together for high fidelity and robustness. The preliminary results show good agreement with the experimental data, suggesting its promise for use in the computer aided material design of high performance dielectrics.

Discrete-continuum multiscale model for transport, biomass development and solid restructuring in porous media

NASA Astrophysics Data System (ADS)

Ray, Nadja; Rupp, Andreas; Prechtel, Alexander

2017-09-01

Upscaling transport in porous media including both biomass development and simultaneous structural changes in the solid matrix is extremely challenging. This is because both affect the medium's porosity as well as mass transport parameters and flow paths. We address this challenge by means of a multiscale model. At the pore scale, the local discontinuous Galerkin (LDG) method is used to solve differential equations describing particularly the bacteria's and the nutrient's development. Likewise, a sticky agent tightening together solid or bio cells is considered. This is combined with a cellular automaton method (CAM) capturing structural changes of the underlying computational domain stemming from biomass development and solid restructuring. Findings from standard homogenization theory are applied to determine the medium's characteristic time- and space-dependent properties. Investigating these results enhances our understanding of the strong interplay between a medium's functional properties and its geometric structure. Finally, integrating such properties as model parameters into models defined on a larger scale enables reflecting the impact of pore scale processes on the larger scale.

Towards mechanism-based simulation of impact damage using exascale computing

NASA Astrophysics Data System (ADS)

Shterenlikht, Anton; Margetts, Lee; McDonald, Samuel; Bourne, Neil K.

2017-01-01

Over the past 60 years, the finite element method has been very successful in modelling deformation in engineering structures. However the method requires the definition of constitutive models that represent the response of the material to applied loads. There are two issues. Firstly, the models are often difficult to define. Secondly, there is often no physical connection between the models and the mechanisms that accommodate deformation. In this paper, we present a potentially disruptive two-level strategy which couples the finite element method at the macroscale with cellular automata at the mesoscale. The cellular automata are used to simulate mechanisms, such as crack propagation. The stress-strain relationship emerges as a continuum mechanics scale interpretation of changes at the micro- and meso-scales. Iterative two-way updating between the cellular automata and finite elements drives the simulation forward as the material undergoes progressive damage at high strain rates. The strategy is particularly attractive on large-scale computing platforms as both methods scale well on tens of thousands of CPUs.

Meso-scale turbulence in living fluids

PubMed Central

Wensink, Henricus H.; Dunkel, Jörn; Heidenreich, Sebastian; Drescher, Knut; Goldstein, Raymond E.; Löwen, Hartmut; Yeomans, Julia M.

2012-01-01

Turbulence is ubiquitous, from oceanic currents to small-scale biological and quantum systems. Self-sustained turbulent motion in microbial suspensions presents an intriguing example of collective dynamical behavior among the simplest forms of life and is important for fluid mixing and molecular transport on the microscale. The mathematical characterization of turbulence phenomena in active nonequilibrium fluids proves even more difficult than for conventional liquids or gases. It is not known which features of turbulent phases in living matter are universal or system-specific or which generalizations of the Navier–Stokes equations are able to describe them adequately. Here, we combine experiments, particle simulations, and continuum theory to identify the statistical properties of self-sustained meso-scale turbulence in active systems. To study how dimensionality and boundary conditions affect collective bacterial dynamics, we measured energy spectra and structure functions in dense Bacillus subtilis suspensions in quasi-2D and 3D geometries. Our experimental results for the bacterial flow statistics agree well with predictions from a minimal model for self-propelled rods, suggesting that at high concentrations the collective motion of the bacteria is dominated by short-range interactions. To provide a basis for future theoretical studies, we propose a minimal continuum model for incompressible bacterial flow. A detailed numerical analysis of the 2D case shows that this theory can reproduce many of the experimentally observed features of self-sustained active turbulence. PMID:22908244

Meso-scale turbulence in living fluids.

PubMed

Wensink, Henricus H; Dunkel, Jörn; Heidenreich, Sebastian; Drescher, Knut; Goldstein, Raymond E; Löwen, Hartmut; Yeomans, Julia M

2012-09-04

Turbulence is ubiquitous, from oceanic currents to small-scale biological and quantum systems. Self-sustained turbulent motion in microbial suspensions presents an intriguing example of collective dynamical behavior among the simplest forms of life and is important for fluid mixing and molecular transport on the microscale. The mathematical characterization of turbulence phenomena in active nonequilibrium fluids proves even more difficult than for conventional liquids or gases. It is not known which features of turbulent phases in living matter are universal or system-specific or which generalizations of the Navier-Stokes equations are able to describe them adequately. Here, we combine experiments, particle simulations, and continuum theory to identify the statistical properties of self-sustained meso-scale turbulence in active systems. To study how dimensionality and boundary conditions affect collective bacterial dynamics, we measured energy spectra and structure functions in dense Bacillus subtilis suspensions in quasi-2D and 3D geometries. Our experimental results for the bacterial flow statistics agree well with predictions from a minimal model for self-propelled rods, suggesting that at high concentrations the collective motion of the bacteria is dominated by short-range interactions. To provide a basis for future theoretical studies, we propose a minimal continuum model for incompressible bacterial flow. A detailed numerical analysis of the 2D case shows that this theory can reproduce many of the experimentally observed features of self-sustained active turbulence.

New Physics Beyond the Standard Model

NASA Astrophysics Data System (ADS)

Cai, Haiying

In this thesis we discuss several extensons of the standard model, with an emphasis on the hierarchy problem. The hierachy problem related to the Higgs boson mass is a strong indication of new physics beyond the Standard Model. In the literature, several mechanisms, e.g. , supersymmetry (SUSY), the little Higgs and extra dimensions, are proposed to explain why the Higgs mass can be stabilized to the electroweak scale. In the Standard Model, the largest quadratically divergent contribution to the Higgs mass-squared comes from the top quark loop. We consider a few novel possibilities on how this contribution is cancelled. In the standard SUSY scenario, the quadratic divergence from the fermion loops is cancelled by the scalar superpartners and the SUSY breaking scale determines the masses of the scalars. We propose a new SUSY model, where the superpartner of the top quark is spin-1 rather than spin-0. In little Higgs theories, the Higgs field is realized as a psudo goldstone boson in a nonlinear sigma model. The smallness of its mass is protected by the global symmetry. As a variation, we put the little Higgs into an extra dimensional model where the quadratically divergent top loop contribution to the Higgs mass is cancelled by an uncolored heavy "top quirk" charged under a different SU(3) gauge group. Finally, we consider a supersymmetric warped extra dimensional model where the superpartners have continuum mass spectra. We use the holographic boundary action to study how a mass gap can arise to separate the zero modes from continuum modes. Such extensions of the Standard Model have novel signatures at the Large Hadron Collider.

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

Du, Qiang

The rational design of materials, the development of accurate and efficient material simulation algorithms, and the determination of the response of materials to environments and loads occurring in practice all require an understanding of mechanics at disparate spatial and temporal scales. The project addresses mathematical and numerical analyses for material problems for which relevant scales range from those usually treated by molecular dynamics all the way up to those most often treated by classical elasticity. The prevalent approach towards developing a multiscale material model couples two or more well known models, e.g., molecular dynamics and classical elasticity, each of whichmore » is useful at a different scale, creating a multiscale multi-model. However, the challenges behind such a coupling are formidable and largely arise because the atomistic and continuum models employ nonlocal and local models of force, respectively. The project focuses on a multiscale analysis of the peridynamics materials model. Peridynamics can be used as a transition between molecular dynamics and classical elasticity so that the difficulties encountered when directly coupling those two models are mitigated. In addition, in some situations, peridynamics can be used all by itself as a material model that accurately and efficiently captures the behavior of materials over a wide range of spatial and temporal scales. Peridynamics is well suited to these purposes because it employs a nonlocal model of force, analogous to that of molecular dynamics; furthermore, at sufficiently large length scales and assuming smooth deformation, peridynamics can be approximated by classical elasticity. The project will extend the emerging mathematical and numerical analysis of peridynamics. One goal is to develop a peridynamics-enabled multiscale multi-model that potentially provides a new and more extensive mathematical basis for coupling classical elasticity and molecular dynamics, thus enabling next generation atomistic-to-continuum multiscale simulations. In addition, a rigorous studyof nite element discretizations of peridynamics will be considered. Using the fact that peridynamics is spatially derivative free, we will also characterize the space of admissible peridynamic solutions and carry out systematic analyses of the models, in particular rigorously showing how peridynamics encompasses fracture and other failure phenomena. Additional aspects of the project include the mathematical and numerical analysis of peridynamics applied to stochastic peridynamics models. In summary, the project will make feasible mathematically consistent multiscale models for the analysis and design of advanced materials.« less

[Statistical validity of the Mexican Food Security Scale and the Latin American and Caribbean Food Security Scale].

PubMed

Villagómez-Ornelas, Paloma; Hernández-López, Pedro; Carrasco-Enríquez, Brenda; Barrios-Sánchez, Karina; Pérez-Escamilla, Rafael; Melgar-Quiñónez, Hugo

2014-01-01

This article validates the statistical consistency of two food security scales: the Mexican Food Security Scale (EMSA) and the Latin American and Caribbean Food Security Scale (ELCSA). Validity tests were conducted in order to verify that both scales were consistent instruments, conformed by independent, properly calibrated and adequately sorted items, arranged in a continuum of severity. The following tests were developed: sorting of items; Cronbach's alpha analysis; parallelism of prevalence curves; Rasch models; sensitivity analysis through mean differences' hypothesis test. The tests showed that both scales meet the required attributes and are robust statistical instruments for food security measurement. This is relevant given that the lack of access to food indicator, included in multidimensional poverty measurement in Mexico, is calculated with EMSA.

Eating traits questionnaires as a continuum of a single concept. Uncontrolled eating.

PubMed

Vainik, Uku; Neseliler, Selin; Konstabel, Kenn; Fellows, Lesley K; Dagher, Alain

2015-07-01

Research on eating behaviour has identified several potentially relevant eating-related traits captured by different questionnaires. Often, these questionnaires predict Body Mass Index (BMI), but the relationship between them has not been explicitly studied. We studied the unity and diversity of questionnaires capturing five common eating-related traits: Power of Food, Eating Impulsivity, emotional eating, Disinhibition, and binge eating in women from Estonia (n = 740) and Canada (n = 456). Using bifactor analysis, we showed that a) these questionnaires are largely explained by a single factor, and b) relative to this shared factor, only some questionnaires offered additional variance in predicting BMI. Hence, these questionnaires seemed to characterise a common factor, which we label Uncontrolled Eating. Item Response Theory techniques were then applied to demonstrate that c) within this common factor, the questionnaires could be placed on a continuum of Uncontrolled Eating. That is, Eating Impulsivity focused on the milder degree, Power of Food Scale, emotional eating scales, and Disinhibition on intermediate degrees, and the Binge Eating Scale on the most severe degrees of Uncontrolled Eating. In sum, evidence from two samples showed that questionnaires capturing five common BMI-related traits largely reflected the same underlying latent trait - Uncontrolled Eating. In Estonia, some questionnaires focused on different severities of this common construct, supporting a continuum model of Uncontrolled Eating. These findings provide a starting point for developing better questionnaires of the neurobehavioural correlates of obesity, and provide a unifying perspective from which to view the existing literature. R scripts and data used for the analysis are provided. Copyright © 2015 Elsevier Ltd. All rights reserved.

Porting LAMMPS to GPUs.

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

Brown, William Michael; Plimpton, Steven James; Wang, Peng

2010-03-01

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

NASA Workshop on Distributed Parameter Modeling and Control of Flexible Aerospace Systems

NASA Technical Reports Server (NTRS)

Marks, Virginia B. (Compiler); Keckler, Claude R. (Compiler)

1994-01-01

Although significant advances have been made in modeling and controlling flexible systems, there remains a need for improvements in model accuracy and in control performance. The finite element models of flexible systems are unduly complex and are almost intractable to optimum parameter estimation for refinement using experimental data. Distributed parameter or continuum modeling offers some advantages and some challenges in both modeling and control. Continuum models often result in a significantly reduced number of model parameters, thereby enabling optimum parameter estimation. The dynamic equations of motion of continuum models provide the advantage of allowing the embedding of the control system dynamics, thus forming a complete set of system dynamics. There is also increased insight provided by the continuum model approach.

Simulation of Anisotropic Rock Damage for Geologic Fracturing

NASA Astrophysics Data System (ADS)

Busetti, S.; Xu, H.; Arson, C. F.

2014-12-01

A continuum damage model for differential stress-induced anisotropic crack formation and stiffness degradation is used to study geologic fracturing in rocks. The finite element-based model solves for deformation in the quasi-linear elastic domain and determines the six component damage tensor at each deformation increment. The model permits an isotropic or anisotropic intact or pre-damaged reference state, and the elasticity tensor evolves depending on the stress path. The damage variable, similar to Oda's fabric tensor, grows when the surface energy dissipated by three-dimensional opened cracks exceeds a threshold defined at the appropriate scale of the representative elementary volume (REV). At the laboratory or wellbore scale (<1m) brittle continuum damage reflects microcracking, grain boundary separation, grain crushing, or fine delamination, such as in shale. At outcrop (1m-100m), seismic (10m-1000m), and tectonic (>1000m) scales the damaged REV reflects early natural fracturing (background or tectonic fracturing) or shear strain localization (fault process zone, fault-tip damage, etc.). The numerical model was recently benchmarked against triaxial stress-strain data from laboratory rock mechanics tests. However, the utility of the model to predict geologic fabric such as natural fracturing in hydrocarbon reservoirs was not fully explored. To test the ability of the model to predict geological fracturing, finite element simulations (Abaqus) of common geologic scenarios with known fracture patterns (borehole pressurization, folding, faulting) are simulated and the modeled damage tensor is compared against physical fracture observations. Simulated damage anisotropy is similar to that derived using fractured rock-mass upscaling techniques for pre-determined fracture patterns. This suggests that if model parameters are constrained with local data (e.g., lab, wellbore, or reservoir domain), forward modeling could be used to predict mechanical fabric at the relevant REV scale. This reference fabric also can be used as the starting material property to pre-condition subsequent deformation or fluid flow. Continuing efforts are to expand the present damage model to couple damage evolution with plasticity and with permeability for more geologically realistic simulation.

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.

PubMed

Carvalho, Nathalia F; Pliego, Josefredo R

2015-10-28

Absolute single-ion solvation free energy is a very useful property for understanding solution phase chemistry. The real solvation free energy of an ion depends on its interaction with the solvent molecules and on the net potential inside the solute cavity. The tetraphenyl arsonium-tetraphenyl borate (TATB) assumption as well as the cluster-continuum quasichemical theory (CC-QCT) approach for Li(+) solvation allows access to a solvation scale excluding the net potential. We have determined this free energy scale investigating the solvation of the lithium ion in water (H2O), acetonitrile (CH3CN) and dimethyl sulfoxide (DMSO) solvents via the CC-QCT approach. Our calculations at the MP2 and MP4 levels with basis sets up to the QZVPP+diff quality, and including solvation of the clusters and solvent molecules by the dielectric continuum SMD method, predict the solvation free energy of Li(+) as -116.1, -120.6 and -123.6 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively (1 mol L(-1) standard state). These values are compatible with the solvation free energy of the proton of -253.4, -253.2 and -261.1 kcal mol(-1) in H2O, CH3CN and DMSO solvents, respectively. Deviations from the experimental TATB scale are only 1.3 kcal mol(-1) in H2O and 1.8 kcal mol(-1) in DMSO solvents. However, in the case of CH3CN, the deviation reaches a value of 9.2 kcal mol(-1). The present study suggests that the experimental TATB scale is inconsistent for CH3CN. A total of 125 values of the solvation free energy of ions in these three solvents were obtained. These new data should be useful for the development of theoretical solvation models.

Using Rasch models to develop and validate an environmental thinking learning progression

NASA Astrophysics Data System (ADS)

Hashimoto-Martell, Erin A.

Environmental understanding is highly relevant in today's global society. Social, economic, and political structures are connected to the state of environmental degradation and exploitation, and disproportionately affect those in poor or urban communities (Brulle & Pellow, 2006; Executive Order No. 12898, 1994). Environmental education must challenge the way we live, and our social and ecological quality of life, with the goal of responsible action. The development of a learning progression in environmental thinking, along with a corresponding assessment, could provide a tool that could be used across environmental education programs to help evaluate and guide programmatic decisions. This study sought to determine if a scale could be constructed that allowed individuals to be ordered along a continuum of environmental thinking. First, I developed the Environmental Thinking Learning Progression, a scale of environmental thinking from novice to advanced, based on the current available research and literature. The scale consisted of four subscales, each measuring a different aspect of environmental thinking: place consciousness, human connection, agency, and science concepts. Second, a measurement instrument was developed, so that the data appropriately fit the model using Rasch analysis. A Rasch analysis of the data placed respondents along a continuum, given the range of item difficulty for each subscale. Across three iterations of instrument revision and data collection, findings indicated that the items were ordered in a hierarchical way that corresponded to the construct of environmental thinking. Comparisons between groups showed that the average score of respondents who had participated in environmental education programs was significantly higher than those who had not. A comparison between males and females showed no significant difference in average measure, however, there were varied significant differences between how racial/ethnic groups performed. Overall, the results suggest that the Environmental Thinking Learning Progression and instrument are useful and accurate tools to measure individuals along a continuum from novice to advanced. This can be helpful for environmental education programs for use in evaluation and program development within a diverse context.

Study of Plume Impingement Effects in the Lunar Lander Environment

NASA Technical Reports Server (NTRS)

Marichalar, Jeremiah; Prisbell, A.; Lumpkin, F.; LeBeau, G.

2010-01-01

Plume impingement effects from the descent and ascent engine firings of the Lunar Lander were analyzed in support of the Lunar Architecture Team under the Constellation Program. The descent stage analysis was performed to obtain shear and pressure forces on the lunar surface as well as velocity and density profiles in the flow field in an effort to understand lunar soil erosion and ejected soil impact damage which was analyzed as part of a separate study. A CFD/DSMC decoupled methodology was used with the Bird continuum breakdown parameter to distinguish the continuum flow from the rarefied flow. The ascent stage analysis was performed to ascertain the forces and moments acting on the Lunar Lander Ascent Module due to the firing of the main engine on take-off. The Reacting and Multiphase Program (RAMP) method of characteristics (MOC) code was used to model the continuum region of the nozzle plume, and the Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) was used to model the impingement results in the rarefied region. The ascent module (AM) was analyzed for various pitch and yaw rotations and for various heights in relation to the descent module (DM). For the ascent stage analysis, the plume inflow boundary was located near the nozzle exit plane in a region where the flow number density was large enough to make the DSMC solution computationally expensive. Therefore, a scaling coefficient was used to make the DSMC solution more computationally manageable. An analysis of the effectiveness of this scaling technique was performed by investigating various scaling parameters for a single height and rotation of the AM. Because the inflow boundary was near the nozzle exit plane, another analysis was performed investigating three different inflow contours to determine the effects of the flow expansion around the nozzle lip on the final plume impingement results.

Multiscale Modeling of Cell Interaction in Angiogenesis: From the Micro- to Macro-scale

NASA Astrophysics Data System (ADS)

Pillay, Samara; Maini, Philip; Byrne, Helen

Solid tumors require a supply of nutrients to grow in size. To this end, tumors induce the growth of new blood vessels from existing vasculature through the process of angiogenesis. In this work, we use a discrete agent-based approach to model the behavior of individual endothelial cells during angiogenesis. We incorporate crowding effects through volume exclusion, motility of cells through biased random walks, and include birth and death processes. We use the transition probabilities associated with the discrete models to determine collective cell behavior, in terms of partial differential equations, using a Markov chain and master equation framework. We find that the cell-level dynamics gives rise to a migrating cell front in the form of a traveling wave on the macro-scale. The behavior of this front depends on the cell interactions that are included and the extent to which volume exclusion is taken into account in the discrete micro-scale model. We also find that well-established continuum models of angiogenesis cannot distinguish between certain types of cell behavior on the micro-scale. This may impact drug development strategies based on these models.

Persistent Homology fingerprinting of microstructural controls on larger-scale fluid flow in porous media

NASA Astrophysics Data System (ADS)

Moon, C.; Mitchell, S. A.; Callor, N.; Dewers, T. A.; Heath, J. E.; Yoon, H.; Conner, G. R.

2017-12-01

Traditional subsurface continuum multiphysics models include useful yet limiting geometrical assumptions: penny- or disc-shaped cracks, spherical or elliptical pores, bundles of capillary tubes, cubic law fracture permeability, etc. Each physics (flow, transport, mechanics) uses constitutive models with an increasing number of fit parameters that pertain to the microporous structure of the rock, but bear no inter-physics relationships or self-consistency. Recent advances in digital rock physics and pore-scale modeling link complex physics to detailed pore-level geometries, but measures for upscaling are somewhat unsatisfactory and come at a high computational cost. Continuum mechanics rely on a separation between small scale pore fluctuations and larger scale heterogeneity (and perhaps anisotropy), but this can break down (particularly for shales). Algebraic topology offers powerful mathematical tools for describing a local-to-global structure of shapes. Persistent homology, in particular, analyzes the dynamics of topological features and summarizes into numeric values. It offers a roadmap to both "fingerprint" topologies of pore structure and multiscale connectedness as well as links pore structure to physical behavior, thus potentially providing a means to relate the dependence of constitutive behaviors of pore structures in a self-consistent way. We present a persistence homology (PH) analysis framework of 3D image sets including a focused ion beam-scanning electron microscopy data set of the Selma Chalk. We extract structural characteristics of sampling volumes via persistence homology and fit a statistical model using the summarized values to estimate porosity, permeability, and connectivity—Lattice Boltzmann methods for single phase flow modeling are used to obtain the relationships. These PH methods allow for prediction of geophysical properties based on the geometry and connectivity in a computationally efficient way. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia LLC, a wholly owned subsidiary of Honeywell International Inc. for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

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.

Computational Materials Research

NASA Technical Reports Server (NTRS)

Hinkley, Jeffrey A. (Editor); Gates, Thomas S. (Editor)

1996-01-01

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

Wave dispersion and propagation in state-based peridynamics

NASA Astrophysics Data System (ADS)

Butt, Sahir N.; Timothy, Jithender J.; Meschke, Günther

2017-11-01

Peridynamics is a nonlocal continuum model which offers benefits over classical continuum models in cases, where discontinuities, such as cracks, are present in the deformation field. However, the nonlocal characteristics of peridynamics leads to a dispersive dynamic response of the medium. In this study we focus on the dispersion properties of a state-based linear peridynamic solid model and specifically investigate the role of the peridynamic horizon. We derive the dispersion relation for one, two and three dimensional cases and investigate the effect of horizon size, mesh size (lattice spacing) and the influence function on the dispersion properties. We show how the influence function can be used to minimize wave dispersion at a fixed lattice spacing and demonstrate it qualitatively by wave propagation analysis in one- and two-dimensional models of elastic solids. As a main contribution of this paper, we propose to associate peridynamic non-locality expressed by the horizon with a characteristic length scale related to the material microstructure. To this end, the dispersion curves obtained from peridynamics are compared with experimental data for two kinds of sandstone.

On the Question of an Identity Status Category Order: Rasch Model Step and Scale Statistics Used to Identify Category Order

ERIC Educational Resources Information Center

Al-Owidha, Amjed; Green, Kathy E.; Kroger, Jane

2009-01-01

The question of whether or not a developmental continuum underlies James Marcia's identity statuses has been a topic of debate among identity researchers for nearly 20 years. This study addressed the prefatory question of whether the identity statuses can be empirically ordered in a theoretically optimal way. This question was addressed via use of…

The Discontinuous Galerkin Method for the Multiscale Modeling of Dynamics of Crystalline Solids

DTIC Science & Technology

2007-08-26

number. 1. REPORT DATE 26 AUG 2007 2 . REPORT TYPE 3. DATES COVERED 00-00-2007 to 00-00-2007 4. TITLE AND SUBTITLE The Discontinuous Galerkin...Dynamics method (MAAD) [ 2 ], the bridging scale method [47], the bridging domain methods [48], the heterogeneous multiscale method (HMM) [23, 36, 24], and...method consists of three components, 1. a macro solver for the continuum model, 2 . a micro solver to equilibrate the atomistic system locally to the appro

An Analytical Model of Nanometer Scale Viscoelastic Properties of Polymer Surfaces Measured Using an Atomic Force Microscope

DTIC Science & Technology

2011-03-01

efficient partially buoyant cargo airlifters, fuel-efficient hybrid wing- body aircraft, and hyperprecision low-collateral damage munitions [17]. In order to...between the tip and the surface, or between the tip and the small layer of condensed water on the surface [78]. The third method is a continuum model...crystal near the ringing conditions. The second is by applying an alternating voltage to the piezo crystal in the z-direction. The third method is to

Multiscale pore structure and constitutive models of fine-grained rocks

NASA Astrophysics Data System (ADS)

Heath, J. E.; Dewers, T. A.; Shields, E. A.; Yoon, H.; Milliken, K. L.

2017-12-01

A foundational concept of continuum poromechanics is the representative elementary volume or REV: an amount of material large enough that pore- or grain-scale fluctuations in relevant properties are dissipated to a definable mean, but smaller than length scales of heterogeneity. We determine 2D-equivalent representative elementary areas (REAs) of pore areal fraction of three major types of mudrocks by applying multi-beam scanning electron microscopy (mSEM) to obtain terapixel image mosaics. Image analysis obtains pore areal fraction and pore size and shape as a function of progressively larger measurement areas. Using backscattering imaging and mSEM data, pores are identified by the components within which they occur, such as in organics or the clastic matrix. We correlate pore areal fraction with nano-indentation, micropillar compression, and axysimmetic testing at multiple length scales on a terrigenous-argillaceous mudrock sample. The combined data set is used to: investigate representative elementary volumes (and areas for the 2D images); determine if scale separation occurs; and determine if transport and mechanical properties at a given length scale can be statistically defined. Clear scale separation occurs between REAs and observable heterogeneity in two of the samples. A highly-laminated sample exhibits fine-scale heterogeneity and an overlapping in scales, in which case typical continuum assumptions on statistical variability may break down. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia LLC, a wholly owned subsidiary of Honeywell International Inc. for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

An upscaled two-equation model of transport in porous media through unsteady-state closure of volume averaged formulations

NASA Astrophysics Data System (ADS)

Chaynikov, S.; Porta, G.; Riva, M.; Guadagnini, A.

2012-04-01

We focus on a theoretical analysis of nonreactive solute transport in porous media through the volume averaging technique. Darcy-scale transport models based on continuum formulations typically include large scale dispersive processes which are embedded in a pore-scale advection diffusion equation through a Fickian analogy. This formulation has been extensively questioned in the literature due to its inability to depict observed solute breakthrough curves in diverse settings, ranging from the laboratory to the field scales. The heterogeneity of the pore-scale velocity field is one of the key sources of uncertainties giving rise to anomalous (non-Fickian) dispersion in macro-scale porous systems. Some of the models which are employed to interpret observed non-Fickian solute behavior make use of a continuum formulation of the porous system which assumes a two-region description and includes a bimodal velocity distribution. A first class of these models comprises the so-called ''mobile-immobile'' conceptualization, where convective and dispersive transport mechanisms are considered to dominate within a high velocity region (mobile zone), while convective effects are neglected in a low velocity region (immobile zone). The mass exchange between these two regions is assumed to be controlled by a diffusive process and is macroscopically described by a first-order kinetic. An extension of these ideas is the two equation ''mobile-mobile'' model, where both transport mechanisms are taken into account in each region and a first-order mass exchange between regions is employed. Here, we provide an analytical derivation of two region "mobile-mobile" meso-scale models through a rigorous upscaling of the pore-scale advection diffusion equation. Among the available upscaling methodologies, we employ the Volume Averaging technique. In this approach, the heterogeneous porous medium is supposed to be pseudo-periodic, and can be represented through a (spatially) periodic unit cell. Consistently with the two-region model working hypotheses, we subdivide the pore space into two volumes, which we select according to the features of the local micro-scale velocity field. Assuming separation of the scales, the mathematical development associated with the averaging method in the two volumes leads to a generalized two-equation model. The final (upscaled) formulation includes the standard first order mass exchange term together with additional terms, which we discuss. Our developments allow to identify the assumptions which are usually implicitly embedded in the usual adoption of a two region mobile-mobile model. All macro-scale properties introduced in this model can be determined explicitly from the pore-scale geometry and hydrodynamics through the solution of a set of closure equations. We pursue here an unsteady closure of the problem, leading to the occurrence of nonlocal (in time) terms in the upscaled system of equations. We provide the solution of the closure problems for a simple application documenting the time dependent and the asymptotic behavior of the system.

Coagulation-Fragmentation Model for Animal Group-Size Statistics

NASA Astrophysics Data System (ADS)

Degond, Pierre; Liu, Jian-Guo; Pego, Robert L.

2017-04-01

We study coagulation-fragmentation equations inspired by a simple model proposed in fisheries science to explain data for the size distribution of schools of pelagic fish. Although the equations lack detailed balance and admit no H-theorem, we are able to develop a rather complete description of equilibrium profiles and large-time behavior, based on recent developments in complex function theory for Bernstein and Pick functions. In the large-population continuum limit, a scaling-invariant regime is reached in which all equilibria are determined by a single scaling profile. This universal profile exhibits power-law behavior crossing over from exponent -2/3 for small size to -3/2 for large size, with an exponential cutoff.

A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers

DOE PAGES

Vu-Bac, N.; Bessa, M. A.; Rabczuk, Timon; ...

2015-09-10

In this paper, we present experimentally validated molecular dynamics predictions of the quasi- static yield and post-yield behavior for a highly cross-linked epoxy polymer under gen- eral stress states and for different temperatures. In addition, a hierarchical multiscale model is presented where the nano-scale simulations obtained from molecular dynamics were homogenized to a continuum thermoplastic constitutive model for the epoxy that can be used to describe the macroscopic behavior of the material. Three major conclusions were achieved: (1) the yield surfaces generated from the nano-scale model for different temperatures agree well with the paraboloid yield crite- rion, supporting previous macroscopicmore » experimental observations; (2) rescaling of the entire yield surfaces to the quasi-static case is possible by considering Argon’s theoretical predictions for pure compression of the polymer at absolute zero temperature; (3) nano- scale simulations can be used for an experimentally-free calibration of macroscopic con- tinuum models, opening new avenues for the design of materials and structures through multi-scale simulations that provide structure-property-performance relationships.« less

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

Zhang, Na; Zhang, Peng; Kang, Wei

Multiscale simulations of fluids such as blood represent a major computational challenge of coupling the disparate spatiotemporal scales between molecular and macroscopic transport phenomena characterizing such complex fluids. In this paper, a coarse-grained (CG) particle model is developed for simulating blood flow by modifying the Morse potential, traditionally used in Molecular Dynamics for modeling vibrating structures. The modified Morse potential is parameterized with effective mass scales for reproducing blood viscous flow properties, including density, pressure, viscosity, compressibility and characteristic flow dynamics of human blood plasma fluid. The parameterization follows a standard inverse-problem approach in which the optimal micro parameters aremore » systematically searched, by gradually decoupling loosely correlated parameter spaces, to match the macro physical quantities of viscous blood flow. The predictions of this particle based multiscale model compare favorably to classic viscous flow solutions such as Counter-Poiseuille and Couette flows. It demonstrates that such coarse grained particle model can be applied to replicate the dynamics of viscous blood flow, with the advantage of bridging the gap between macroscopic flow scales and the cellular scales characterizing blood flow that continuum based models fail to handle adequately.« less

Cells competition in tumor growth poroelasticity

NASA Astrophysics Data System (ADS)

Fraldi, Massimiliano; Carotenuto, Angelo R.

2018-03-01

Growth of biological tissues has been recently treated within the framework of Continuum Mechanics, by adopting heterogeneous poroelastic models where the interaction between soft matrix and interstitial fluid flow is coupled with inelastic effects ad hoc introduced to simulate the macroscopic volumetric growth determined by cells division, cells growth and extracellular matrix changes occurring at the micro-scale level. These continuum models seem to overcome some limitations intrinsically associated to other alternative approaches based on mass balances in multiphase systems, because the crucial role played by residual stresses accompanying growth and nutrients walkway is preserved. Nevertheless, when these strategies are applied to analyze solid tumors, mass growth is usually assigned in a prescribed form that essentially copies the in vitro measured intrinsic growth rates of the cell species. As a consequence, some important cell-cell dynamics governing mass evolution and invasion rates of cancer cells, as well as their coupling with feedback mechanisms associated to in situ stresses, are inevitably lost and thus the spatial distribution and the evolution with time of the growth inside the tumor -which would be results rather than inputs- are forced to enter in the model simply as data. In order to solve this paradox, it is here proposed an enhanced multi-scale poroelastic model undergoing large deformations and embodying inelastic growth, where the net growth terms directly result from the "interspecific" predator-prey (Volterra/Lotka-like) competition occurring at the micro-scale level between healthy and abnormal cell species. In this way, a system of fully-coupled non-linear PDEs is derived to describe how the fight among cell species to grab the available common resources, stress field, pressure gradients, interstitial fluid flows driving nutrients and inhomogeneous growth all simultaneously interact to decide the tumor fate.

Temperature Dependences of Mechanisms Responsible for the Water-Vapor Continuum Absorption

NASA Technical Reports Server (NTRS)

Ma, Qiancheng

2014-01-01

The water-vapor continuum absorption plays an important role in the radiative balance in the Earth's atmosphere. It has been experimentally shown that for ambient atmospheric conditions, the continuum absorption scales quadratically with the H2O number density and has a strong, negative temperature dependence (T dependence). Over the years, there have been three different theoretical mechanisms postulated: far-wings of allowed transition lines, water dimers, and collision-induced absorption. The first mechanism proposed was the accumulation of absorptions from the far-wings of the strong allowed transition lines. Later, absorption by water dimers was proposed, and this mechanism provides a qualitative explanation for the continuum characters mentioned above. Despite the improvements in experimental data, at present there is no consensus on which mechanism is primarily responsible for the continuum absorption.

LOFAR reveals the giant: a low-frequency radio continuum study of the outflow in the nearby FR I radio galaxy 3C 31

NASA Astrophysics Data System (ADS)

Heesen, V.; Croston, J. H.; Morganti, R.; Hardcastle, M. J.; Stewart, A. J.; Best, P. N.; Broderick, J. W.; Brüggen, M.; Brunetti, G.; ChyŻy, K. T.; Harwood, J. J.; Haverkorn, M.; Hess, K. M.; Intema, H. T.; Jamrozy, M.; Kunert-Bajraszewska, M.; McKean, J. P.; Orrú, E.; Röttgering, H. J. A.; Shimwell, T. W.; Shulevski, A.; White, G. J.; Wilcots, E. M.; Williams, W. L.

2018-03-01

We present a deep, low-frequency radio continuum study of the nearby Fanaroff-Riley class I (FR I) radio galaxy 3C 31 using a combination of LOw Frequency ARray (LOFAR; 30-85 and 115-178 MHz), Very Large Array (VLA; 290-420 MHz), Westerbork Synthesis Radio Telescope (WSRT; 609 MHz) and Giant Metre Radio Telescope (GMRT; 615 MHz) observations. Our new LOFAR 145-MHz map shows that 3C 31 has a largest physical size of 1.1 Mpc in projection, which means 3C 31 now falls in the class of giant radio galaxies. We model the radio continuum intensities with advective cosmic ray transport, evolving the cosmic ray electron population and magnetic field strength in the tails as functions of distance to the nucleus. We find that if there is no in situ particle acceleration in the tails, then decelerating flows are required that depend on radius r as v∝rβ (β ≈ -1). This then compensates for the strong adiabatic losses due to the lateral expansion of the tails. We are able to find self-consistent solutions in agreement with the entrainment model of Croston & Hardcastle, where the magnetic field provides ≈1/3 of the pressure needed for equilibrium with the surrounding intracluster medium. We obtain an advective time-scale of ≈190 Myr, which, if equated to the source age, would require an average expansion Mach number M ≈ 5 over the source lifetime. Dynamical arguments suggest that instead either the outer tail material does not represent the oldest jet plasma or else the particle ages are underestimated due to the effects of particle acceleration on large scales.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Considerations for the Development of a Substance-Related Care and Prevention Continuum Model

PubMed Central

Perlman, David C.; Jordan, Ashly E.

2017-01-01

There are significant gaps in the identification and engagement in care and prevention services of people who use illicit substances. Care continuum models have proven to be useful tools in the evaluation of care for HIV and other conditions; numerous issues in substance-related care and prevention resemble those identified in other continua models. Systems of care for substance misuse and substance use disorders (SUDs) can be viewed as consisting of a prevention and care continuum, reflecting incidence and prevalence of substance misuse and SUDs, screening and identification, medical and psychosocial evaluation for treatment, engagement in evidence-based treatment, treatment retention, relapse prevention, timeliness of step completion, and measures of overall and substance use-related specific morbidity and mortality. Care and prevention continuum models could potentially be applied at program, local, regional, state, and national levels. We discuss important lessons that can be drawn from applications of continuum models in other fields. The development and use of a substance-related care and prevention continuum may yield significant patient care, program evaluation and improvement, and population-level benefits. PMID:28770195

Cinematica del gas ionizado y perfiles de luminosidad de las Galaxias Porotos Verdes

NASA Astrophysics Data System (ADS)

Diaz, R. J.; Aguero, M.; Schirmer, M.; Holheim, K.; Levenson, N.; Winge, C.

We present preliminary spectroscopic results of a sample of green bean galaxies (GBG); known to show ultra-luminous; galaxy-wide; narrow-line regions. We analyze Gemini GMOS-S;N spectra of a sample of 12 GBG in order to obtain emission line ratios; gas kinematics and luminosity profiles in some continuous bands. We report here new results that confirm that the 5008 emission extends from 5 to 17 kpc; in all cases scales similar or larger than the stellar continuums at the spectra. In the extreme case of J145533.6+044643 the emission reaches a diameter of 17.51.6kpc. We find that the continuum half light radii extend from 3 to 7 kpc; the largest scale radius at shortest wavelengths; which is consistent with the scale lengths of large spiral galaxies or merging systems. Another new result is that the spatial variation of the continuum color profiles indicate the presence of extinction and possibly star formation. FULL TEXT IN SPANISH

Voyager 1 imaging and IRIS observations of Jovian methane absorption and thermal emission: Implications for cloud structure

NASA Technical Reports Server (NTRS)

West, R. A.; Kupferman, P. N.; Hart, H.

1984-01-01

Images from three filters of the Voyager 1 wide angle camera are used to measure the continuum reflectivity and spectral gradient near 6000 A and the 6190 A band methane/continuum ratio for a variety of cloud features in Jupiter's atmosphere. The dark barge features in the North Equatorial Belt have anomalously strong positive continuum spectral gradients suggesting unique composition. Methane absorption is shown at unprecedented spatial scales for the Great Red Spot and its immediate environment, for a dark barge feature in the North Equatorial Belt, and for two hot spot and plume regions in the North Equatorial Belt. Methane absorption and five micrometer emission are correlated in the vicinity of the Great Red Spot but are anticorrelated in one of the plume hot spot regions. Methane absorption and simultaneous maps of five micrometer brightness temperature is quantitatively compared to realistic cloud structure models which include multiple scattering at five micrometer as well as in the visible. Variability in H2 quadrupole lines are also investigated.

Voyager 1 imaging and IRIS observations of Jovian methane absorption and thermal emission - Implications for cloud structure

NASA Technical Reports Server (NTRS)

West, R. A.; Kupferman, P. N.; Hart, H.

1985-01-01

Images from three filters of the Voyager 1 wide angle camera are used to measure the continuum reflectivity and spectral gradient near 6000 A and the 6190 A band methane/continuum ratio for a variety of cloud features in Jupiter's atmosphere. The dark barge features in the North Equatorial Belt have anomalously strong positive continuum spectral gradients suggesting unique composition. Methane absorption is shown at unprecedented spatial scales for the Great Red Spot and its immediate environment, for a dark barge feature in the North Equatorial Belt, and for two hot spot and plume regions in the North Equatorial Belt. Methane absorption and five micrometer emission are correlated in the vicinity of the Great Red Spot but are anticorrelated in one of the plume hot spot regions. Methane absorption and simultaneous maps of five micrometer brightness temperature are quantitatively compared to realistic cloud structure models which include multiple scattering at five micrometer as well as in the visible. Variability in H2 quadrupole lines are also investigated.

Reactivity continuum modeling of leaf, root, and wood decomposition across biomes

NASA Astrophysics Data System (ADS)

Koehler, Birgit; Tranvik, Lars J.

2015-07-01

Large carbon dioxide amounts are released to the atmosphere during organic matter decomposition. Yet the large-scale and long-term regulation of this critical process in global carbon cycling by litter chemistry and climate remains poorly understood. We used reactivity continuum (RC) modeling to analyze the decadal data set of the "Long-term Intersite Decomposition Experiment," in which fine litter and wood decomposition was studied in eight biome types (224 time series). In 32 and 46% of all sites the litter content of the acid-unhydrolyzable residue (AUR, formerly referred to as lignin) and the AUR/nitrogen ratio, respectively, retarded initial decomposition rates. This initial rate-retarding effect generally disappeared within the first year of decomposition, and rate-stimulating effects of nutrients and a rate-retarding effect of the carbon/nitrogen ratio became more prevalent. For needles and leaves/grasses, the influence of climate on decomposition decreased over time. For fine roots, the climatic influence was initially smaller but increased toward later-stage decomposition. The climate decomposition index was the strongest climatic predictor of decomposition. The similar variability in initial decomposition rates across litter categories as across biome types suggested that future changes in decomposition may be dominated by warming-induced changes in plant community composition. In general, the RC model parameters successfully predicted independent decomposition data for the different litter-biome combinations (196 time series). We argue that parameterization of large-scale decomposition models with RC model parameters, as opposed to the currently common discrete multiexponential models, could significantly improve their mechanistic foundation and predictive accuracy across climate zones and litter categories.

Realistic Gamow shell model for resonance and continuum in atomic nuclei

NASA Astrophysics Data System (ADS)

Xu, F. R.; Sun, Z. H.; Wu, Q.; Hu, B. S.; Dai, S. J.

2018-02-01

The Gamow shell model can describe resonance and continuum for atomic nuclei. The model is established in the complex-moment (complex-k) plane of the Berggren coordinates in which bound, resonant and continuum states are treated on equal footing self-consistently. In the present work, the realistic nuclear force, CD Bonn, has been used. We have developed the full \\hat{Q}-box folded-diagram method to derive the realistic effective interaction in the model space which is nondegenerate and contains resonance and continuum channels. The CD-Bonn potential is renormalized using the V low-k method. With choosing 16O as the inert core, we have applied the Gamow shell model to oxygen isotopes.

Client Motivation for Therapy Scale: a measure of intrinsic motivation, extrinsic motivation, and amotivation for therapy.

PubMed

Pelletier, L G; Tuson, K M; Haddad, N K

1997-04-01

The purpose of this study was to examine the psychometric properties of a new measure of client motivation for therapy, the Client Motivation for Therapy Scale. This scale is designed to measure client's Intrinsic Motivation, four forms of regulation for Extrinsic Motivation (integrated, identified, introjected, and external regulation), and Amotivation for therapy. These subscales correspond to different forms of motivation identified by Deci and Ryan (1985) and fall along a self-determination continuum. An experimental version of the scale, along with related scales, was distributed to a total sample of 138 clients involved in therapy. The results supported the factor structure of the scale and revealed a satisfactory level of internal consistency. Correlations among the subscales revealed a simplex pattern that, in general, provides support for the self-determination continuum and the construct validity of the scale. Implications for research on client motivation for therapy are discussed.

Hybrid plasma modeling.

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

Hopkins, Matthew Morgan; DeChant, Lawrence Justin.; Piekos, Edward Stanley

2009-02-01

This report summarizes the work completed during FY2007 and FY2008 for the LDRD project ''Hybrid Plasma Modeling''. The goal of this project was to develop hybrid methods to model plasmas across the non-continuum-to-continuum collisionality spectrum. The primary methodology to span these regimes was to couple a kinetic method (e.g., Particle-In-Cell) in the non-continuum regions to a continuum PDE-based method (e.g., finite differences) in continuum regions. The interface between the two would be adjusted dynamically ased on statistical sampling of the kinetic results. Although originally a three-year project, it became clear during the second year (FY2008) that there were not sufficientmore » resources to complete the project and it was terminated mid-year.« less

The role of microstructure on deformation and damage mechanisms in a Nickel-based superalloy at elevated temperatures

NASA Astrophysics Data System (ADS)

Maciejewski, Kimberly E.

The overall objective of this research work is the development and implementation of a mechanistic based time-dependent crack growth model which considers the role of creep, fatigue and environment interactions on both the bulk and the grain boundary phase in ME3 disk material. The model is established by considering a moving crack tip along a grain boundary path in which damage events are described in terms of the grain boundary deformation and related accommodation processes. Modeling of these events was achieved by adapting a cohesive zone approach (an interface with internal singular surfaces) in which the grain boundary dislocation network is smeared into a Newtonian fluid element. The deformation behavior of this element is controlled by the continuum in both far field (internal state variable model) and near field (crystal plasticity model) and the intrinsic grain boundary viscosity which is characterized by microstructural parameters, including grain boundary precipitates and morphology, and is able to define the mobility of the element by scaling the motion of dislocations into a mesoscopic scale. Within the cohesive zone element, the motion of gliding dislocations in the tangential direction relates to the observed grain boundary sliding displacement, the rate of which is limited by the climb of dislocations over grain boundary obstacles. Effects of microstructural variation and orientation of the surrounding continuum are embedded in the tangential stress developing in the grain boundary. The mobility of the element in the tangential direction (i.e. by grain boundary sliding) characterizes the accumulation of irreversible displacement while the vertical movement (migration), although present, is assumed to alter stress by relaxation and, thus, is not considered a contributing factor in the damage process. This process is controlled by the rate at which the time-dependent sliding reaches a critical displacement and as such, a damage criterion is introduced by considering the mobility limit in the tangential direction leading to strain incompatibility and failure. This limit is diminished by environmental effects which are introduced as a dynamic embrittlement process that hinders grain boundary mobility due to oxygen diffusion. The concepts described herein indicate that implementation of the cohesive zone model requires the knowledge of the grain boundary external and internal deformation fields. The external field is generated by developing and coupling two continuum constitutive models including (i) a microstructure-explicit coarse scale crystal plasticity model with strength provided by tertiary and secondary gamma' precipitates. This scale is appropriate for the representation of the continuum region at the immediate crack tip, and (ii) a macroscopic internal state variable model for the purpose of modeling the response of the far field region located several grains away from the crack path. The hardening contributions of the gamma' precipitates consider dislocation/precipitate interactions in terms of gamma' particles shearing and/or Orowan by-passing mechanisms. The material parameters for these models are obtained from results of low cycle fatigue tests which were performed at three temperatures; 650, 704 and 760°C. Furthermore, a series of microstructure controlled experiments were carried out in order to develop and validate the microstructure dependency feature of the continuum constitutive models. The second requirement in the implementation of the cohesive zone model is a grain boundary deformation model which has been developed, as described above, on the basis of viscous flow rules of the boundary material. This model is supported by dwell crack growth experiments carried out at the three temperatures mentioned above, in both air and vacuum environments. Results of these tests have identified the frequency range in which the grain boundary cohesive zone model is applicable and also provided data to calculate the grain boundary activation energy as well as identifying the relative contributions of creep and environment in the critical sliding displacement leading to failure. Validation of the cohesive zone model has been carried out by comparing the simulated crack growth data with that obtained experimentally. This comparison is used to optimize the different model components and to provide a route to assess the relative significance of each of these components in relation to the intergranular damage associated with dwell fatigue crack growth in the ME3 alloy. For this purpose, a set of case studies were performed in order to illustrate the sensitivity of the cohesive zone model to variations in microstructure parameters (gamma ' statistics and grain boundary morphology) examined within the range of temperatures utilized in this study.

Continuum approaches for describing solid-gas and solid-liquid flow

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

Diamond, P.; Harvey, J.; Levine, H.

Two-phase continuum models have been used to describe the multiphase flow properties of solid-gas and solid-liquid mixtures. The approach is limited in that it requires many fitting functions and parameters to be determined empirically, and it does not provide natural explanations for some of the qualitative behavior of solid-fluid flow. In this report, we explore a more recent single-phase continuum model proposed by Jenkins and Savage to describe granular flow. Jenkins and McTigue have proposed a modified model to describe the flow of dense suspensions, and hence, many of our results can be straight-forwardly extended to this flow regime asmore » well. The solid-fluid mixture is treated as a homogeneous, compressible fluid in which the particle fluctuations about the mean flow are described in terms of an effective temperature. The particle collisions are treated as inelastic. After an introduction in which we briefly comment on the present status of the field, we describe the details of the single-phase continuum model and analyze the microscopic and macroscopic flow conditions required for the approach to be valid. We then derive numerous qualitative predictions which can be empirically verified in small-scale experiments: The flow profiles are computed for simple boundary conditions, plane Couette flow and channel flow. Segregaion effects when there are two (or more) particle size are considered. The acoustic dispersion relation is derived and shown to predict that granular flow is supersonic. We point out that the analysis of flow instabilities is complicated by the finite compressibility of the solid-fluid mixture. For example, the large compressibility leads to interchange (Rayleigh-Taylor instabilities) in addition to the usual angular momentum interchange in standard (cylindrical) Couette flow. We conclude by describing some of the advantages and limitations of experimental techniques that might be used to test predictions for solid-fluid flow. 19 refs.« less

Molecular-Level Computational Investigation of Mechanical Transverse Behavior of p-Phenylene Terephthalamide (PPTA) Fibers

DTIC Science & Technology

2013-01-01

fabricated today are based on polymer matrix composites containing Kevlarw KM2 reinforcements , the present work will deal with generic PPTA fibers . In...Multi-length scale enriched continuum-level material model for Kevlarw- fiber reinforced polymer-matrix composites”, Journal of Materials...mechanical transverse behavior of p-phenylene terephthalamide (PPTA) fibers Purpose – A series of all-atom molecular-level computational analyses is

Scalable Automated Model Search

DTIC Science & Technology

2014-05-20

ma- chines. Categories and Subject Descriptors Big Data [Distributed Computing]: Large scale optimization 1. INTRODUCTION Modern scientific and...from Continuum Analytics[1], and Apache Spark 0.8.1. Additionally, we made use of Hadoop 1.0.4 configured on local disks as our data store for the large...Borkar et al. Hyracks: A flexible and extensible foundation for data -intensive computing. In ICDE, 2011. [16] J. Canny and H. Zhao. Big data

The velocity characteristics of dusty filaments in the JCMT GBS clouds

NASA Astrophysics Data System (ADS)

Buckle, J. V.; Salji, C.; Richer, J. S.

2013-07-01

Large scale, high resolution spectral and continuum imaging maps have revealed, to an unprecedented extent, the characteristics of filamentary structure in star-forming molecular clouds, and their close association with star-forming cores. The filaments are associated with the formation of dense molecular cores where star formation occurs, and recent models highlight the important relationship between filaments and star-forming clusters. Velocity-coherent filaments have been proposed as the parent structures of star forming cores in Taurus. In Serpens, accretion flows along filaments have been proposed as the continuous source of mass for the star forming cluster. An evolutionary scenario for filaments based on velocity dispersion and column density measurements has recently been proposed, which we test with large scale molecular line and dust continuum maps. The JCMT Gould Belt Survey with SCUBA-2 and HARP provides dust continuum observations at 850 and 450 micron, and 12CO/13CO/C18O J=3-2 spectral line mapping of several nearby molecular clouds, covering large angular scales at high resolution. Velocities and linewidths of optically thin species, such as C18O which traces the warm, dense gas associated with star formation, are critical for an estimate of the virial stability of filamentary structures. The data and analyses that we present provide robust statistics over a large range of starless and protostellar evolutionary states. We present the velocity characteristics of dusty filaments in Orion, probing the physics at the boundary of filamentary structure and star formation. Using C18O, we investigate the internal structure of filaments, based on fragmentation and velocity coherence in the molecular line data. Through velocity dispersion measurements, we determine whether the filamentary structures are bound, and compare results between clouds of different star formation characteristics.

EUCLIA—Exploring the UV/Optical Continuum Lag in Active Galactic Nuclei. I. A Model without Light Echoing

NASA Astrophysics Data System (ADS)

Cai, Zhen-Yi; Wang, Jun-Xian; Zhu, Fei-Fan; Sun, Mou-Yuan; Gu, Wei-Min; Cao, Xin-Wu; Yuan, Feng

2018-03-01

The tight interband correlation and the lag–wavelength relation among UV/optical continua of active galactic nuclei have been firmly established. They are usually understood within the widespread reprocessing scenario; however, the implied interband lags are generally too small. Furthermore, it is challenged by new evidence, such as that the X-ray reprocessing yields too much high-frequency UV/optical variation and that it fails to reproduce the observed timescale-dependent color variations among the Swift light curves of NGC 5548. In a different manner, we demonstrate that an upgraded inhomogeneous accretion disk model, whose local independent temperature fluctuations are subject to a speculated common large-scale temperature fluctuation, can intrinsically generate the tight interband correlation and lag across the UV/optical and be in nice agreement with several observational properties of NGC 5548, including the timescale-dependent color variation. The emergent lag is a result of the differential regression capability of local temperature fluctuations when responding to the large-scale fluctuation. An average speed of propagations as large as ≳15% of the speed of light may be required by this common fluctuation. Several potential physical mechanisms for such propagations are discussed. Our interesting phenomenological scenario may shed new light on comprehending the UV/optical continuum variations of active galactic nuclei.

Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices.

PubMed

Español, Malena I; Golovaty, Dmitry; Wilber, J Patrick

2018-01-01

In this paper, we derive a continuum variational model for a two-dimensional deformable lattice of atoms interacting with a two-dimensional rigid lattice. The starting point is a discrete atomistic model for the two lattices which are assumed to have slightly different lattice parameters and, possibly, a small relative rotation. This is a prototypical example of a three-dimensional system consisting of a graphene sheet suspended over a substrate. We use a discrete-to-continuum procedure to obtain the continuum model which recovers both qualitatively and quantitatively the behaviour observed in the corresponding discrete model. The continuum model predicts that the deformable lattice develops a network of domain walls characterized by large shearing, stretching and bending deformation that accommodates the misalignment and/or mismatch between the deformable and rigid lattices. Two integer-valued parameters, which can be identified with the components of a Burgers vector, describe the mismatch between the lattices and determine the geometry and the details of the deformation associated with the domain walls.

Mesoscale Thermodynamically motivated Statistical Mechanics based Kinetic Model for Sintering monoliths

NASA Astrophysics Data System (ADS)

Mohan, Nisha

Modeling the evolution of microstructure during sintering is a persistent challenge in ceramics science, although needed as the microstructure impacts properties of an engineered material. Bridging the gap between microscopic and continuum models, kinetic Monte Carlo (kMC) methods provide a stochastic approach towards sintering and microstructure evolution. These kMC models work at the mesoscale, with length and time-scales between those of atomistic and continuum approaches. We develop a sintering/compacting model for the two-phase sintering of boron nitride ceramics and allotropes alike. Our formulation includes mechanisms for phase transformation between h-BN and c-BN and takes into account thermodynamics of pressure and temperature on interaction energies and mechanism rates. In addition to replicating the micro-structure evolution observed in experiments, it also captures the phase diagram of Boron Nitride materials. Results have been analyzed in terms of phase diagrams and crystal growth. It also serves with insights to guide the choice of additives and conditions for the sintering process.While detailed time and spatial resolutions are lost in any MC, the progression of stochastic events still captures plausible local energy minima and long-time temporal developments. DARPA.

GBT CHANG-ES: Enhancing Radio Halos in Edge-on Galaxies Through Short-Spacing Corrections

NASA Astrophysics Data System (ADS)

Trent Braun, Timothy; Kepley, Amanda; Rand, Richard J.; Mason, Brian Scott; CHANG-ES

2018-01-01

We present L- and C-band continuum Stokes I data from the Green Bank Telescope (GBT) of 35 edge-on spiral galaxies that are part of the Continuum Halos in Nearby Galaxies, an EVLA Survey (CHANG-ES). CHANG-ES is an Expanded Very Large Array (EVLA) large program to measure radio continuum emission from the halos of 35 edge-on spiral galaxies in order to address a wide variety of science goals, including constraining the structure of magnetic fields, understanding the origins of radio halos, and probing both cosmic ray transport and cosmic ray driven winds. These goals can be reached by studying radio halo scale heights, spectral index variations with height, and the distribution of intensity and position angle of polarized emission. In particular, we are interested in modeling non-thermal presssure gradients in the gaseous halos of nearby galaxies to predict how they contribute to the decrease in the rotation of extraplanar gas with increasing height off of the galactic midplanes (lagging halos). Ultimately, the study of lagging halos will help us probe the efficacy of gas cycling between the disk and the halo in nearby galaxies. Crucial to this and the rest of the CHANG-ES analysis is the combination of the VLA data (B,C,D configurations in L-band and C,D configurations in C-band) with the GBT data in order to fill in the missing short-spacings in the u-v plane, which increases our sensitivity to large-scale emission and allows us to recover the total flux density. We present preliminary results from two methods of combining single-dish and interferometic data, namely the use of GBT data cubes as a model for the CASA task tclean and combining the Fourier transforms of the images as weighted sums in the u-v plane (feathering). Lastly, we detail our new data reduction pipeline for our wideband GBT continuum data, with an emphasis on the application of a least-squares basket-weaving technique used to remove striping image artifacts that notoriously plague single-dish maps.

Applications of Artificial Neural Networks in Structural Engineering with Emphasis on Continuum Models

NASA Technical Reports Server (NTRS)

Kapania, Rakesh K.; Liu, Youhua

1998-01-01

The use of continuum models for the analysis of discrete built-up complex aerospace structures is an attractive idea especially at the conceptual and preliminary design stages. But the diversity of available continuum models and hard-to-use qualities of these models have prevented them from finding wide applications. In this regard, Artificial Neural Networks (ANN or NN) may have a great potential as these networks are universal approximators that can realize any continuous mapping, and can provide general mechanisms for building models from data whose input-output relationship can be highly nonlinear. The ultimate aim of the present work is to be able to build high fidelity continuum models for complex aerospace structures using the ANN. As a first step, the concepts and features of ANN are familiarized through the MATLAB NN Toolbox by simulating some representative mapping examples, including some problems in structural engineering. Then some further aspects and lessons learned about the NN training are discussed, including the performances of Feed-Forward and Radial Basis Function NN when dealing with noise-polluted data and the technique of cross-validation. Finally, as an example of using NN in continuum models, a lattice structure with repeating cells is represented by a continuum beam whose properties are provided by neural networks.

Axisymmetric buckling of the circular graphene sheets with the nonlocal continuum plate model

NASA Astrophysics Data System (ADS)

Farajpour, A.; Mohammadi, M.; Shahidi, A. R.; Mahzoon, M.

2011-08-01

In this article, the buckling behavior of nanoscale circular plates under uniform radial compression is studied. Small-scale effect is taken into consideration. Using nonlocal elasticity theory the governing equations are derived for the circular single-layered graphene sheets (SLGS). Explicit expressions for the buckling loads are obtained for clamped and simply supported boundary conditions. It is shown that nonlocal effects play an important role in the buckling of circular nanoplates. The effects of the small scale on the buckling loads considering various parameters such as the radius of the plate and mode numbers are investigated.

Influence of initial stress on the vibration of double-piezoelectric-nanoplate systems with various boundary conditions using DQM

NASA Astrophysics Data System (ADS)

Asemi, S. R.; Farajpour, A.; Asemi, H. R.; Mohammadi, M.

2014-09-01

In this paper, a nonlocal continuum plate model is developed for the transverse vibration of double-piezoelectric-nanoplate systems (DPNPSs) with initial stress under an external electric voltage. The Pasternak foundation model is employed to take into account the effect of shearing between the two piezoelectric nanoplates in combination with normal behavior of coupling elastic medium. Size effects are taken into consideration using nonlocal continuum mechanics. Hamilton's principle is used to derive the differential equations of motion. The governing equations are solved for various boundary conditions by using the differential quadrature method (DQM). In addition, exact solutions are presented for the natural frequencies and critical electric voltages of DPNPS under biaxial prestressed conditions in in-phase and out-of-phase vibrational modes. It is shown that the natural frequencies of the DPNPS are quite sensitive to both nonlocal parameter and initial stress. The effects of in-plane preload and small scale are very important in the resonance mode of smart nanostructures using piezoelectric nanoplates.

Nonlinear modeling of crystal system transition of black phosphorus using continuum-DFT model.

PubMed

Setoodeh, A R; Farahmand, H

2018-01-24

In this paper, the nonlinear behavior of black phosphorus crystals is investigated in tandem with dispersion-corrected density functional theory (DFT-D) analysis under uniaxial loadings. From the identified anisotropic behavior of black phosphorus due to its morphological anisotropy, a hyperelastic anisotropic (HA) model named continuum-DFT is established to predict the nonlinear behavior of the material. In this respect, uniaxial Cauchy stresses are employed on both the DFT-D and HA models along the zig-zag and armchair directions. Simultaneously, the transition of the crystal system is recognized at about 4.5 GPa of the applied uniaxial tensile stress along the zig-zag direction on the DFT-D simulation in the nonlinear region. In order to develop the nonlinear continuum model, unknown constants are surveyed with the optimized least square technique. In this regard, the continuum model is obtained to reproduce the Cauchy stress-stretch and density of strain-stretch results of the DFT-D simulation. Consequently, the modified HA model is introduced to characterize the nonlinear behavior of black phosphorus along the zig-zag direction. More importantly, the specific transition of the crystal system is successfully predicted in the new modified continuum-DFT model. The results reveal that the multiscale continuum-DFT model is well defined to replicate the nonlinear behavior of black phosphorus along the zig-zag and armchair directions.

On the origin of the water vapor continuum absorption within rotational and fundamental vibrational bands

NASA Astrophysics Data System (ADS)

Serov, E. A.; Odintsova, T. A.; Tretyakov, M. Yu.; Semenov, V. E.

2017-05-01

Analysis of the continuum absorption in water vapor at room temperature within the purely rotational and fundamental ro-vibrational bands shows that a significant part (up to a half) of the observed absorption cannot be explained within the framework of the existing concepts of the continuum. Neither of the two most prominent mechanisms of continuum originating, namely, the far wings of monomer lines and the dimers, cannot reproduce the currently available experimental data adequately. We propose a new approach to developing a physically based model of the continuum. It is demonstrated that water dimers and wings of monomer lines may contribute equally to the continuum within the bands, and their contribution should be taken into account in the continuum model. We propose a physical mechanism giving missing justification for the super-Lorentzian behavior of the intermediate line wing. The qualitative validation of the proposed approach is given on the basis of a simple empirical model. The obtained results are directly indicative of the necessity to reconsider the existing line wing theory and can guide this consideration.

Hydrologic ramifications of an increased role of wildland fire across the rangeland-dry forest continuum

USDA-ARS?s Scientific Manuscript database

The increased role of wildland fire across the rangeland-dry forest continuum in the western United States (US) presents landscape-scale consequences relative runoff and erosion. Much of the Intermountain West now exists in a state in which rangeland and woodland wildfires stimulated by invasive che...

Minimal model for a hydrodynamic fingering instability in microroller suspensions

NASA Astrophysics Data System (ADS)

Delmotte, Blaise; Donev, Aleksandar; Driscoll, Michelle; Chaikin, Paul

2017-11-01

We derive a minimal continuum model to investigate the hydrodynamic mechanism behind the fingering instability recently discovered in a suspension of microrollers near a floor [M. Driscoll et al., Nat. Phys. 13, 375 (2017), 10.1038/nphys3970]. Our model, consisting of two continuous lines of rotlets, exhibits a linear instability driven only by hydrodynamic interactions and reproduces the length-scale selection observed in large-scale particle simulations and in experiments. By adjusting only one parameter, the distance between the two lines, our dispersion relation exhibits quantitative agreement with the simulations and qualitative agreement with experimental measurements. Our linear stability analysis indicates that this instability is caused by the combination of the advective and transverse flows generated by the microrollers near a no-slip surface. Our simple model offers an interesting formalism to characterize other hydrodynamic instabilities that have not been well understood, such as size scale selection in suspensions of particles sedimenting adjacent to a wall, or the recently observed formations of traveling phonons in systems of confined driven particles.

Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC).

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

Schultz, Peter Andrew

The objective of the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) is to provide an integrated suite of computational modeling and simulation (M&S) capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive-waste storage facility or disposal repository. Achieving the objective of modeling the performance of a disposal scenario requires describing processes involved in waste form degradation and radionuclide release at the subcontinuum scale, beginning with mechanistic descriptions of chemical reactions and chemical kinetics at the atomicmore » scale, and upscaling into effective, validated constitutive models for input to high-fidelity continuum scale codes for coupled multiphysics simulations of release and transport. Verification and validation (V&V) is required throughout the system to establish evidence-based metrics for the level of confidence in M&S codes and capabilities, including at the subcontiunuum scale and the constitutive models they inform or generate. This Report outlines the nature of the V&V challenge at the subcontinuum scale, an approach to incorporate V&V concepts into subcontinuum scale modeling and simulation (M&S), and a plan to incrementally incorporate effective V&V into subcontinuum scale M&S destined for use in the NEAMS Waste IPSC work flow to meet requirements of quantitative confidence in the constitutive models informed by subcontinuum scale phenomena.« less

A Mass Diffusion Model for Dry Snow Utilizing a Fabric Tensor to Characterize Anisotropy

NASA Astrophysics Data System (ADS)

Shertzer, Richard H.; Adams, Edward E.

2018-03-01

A homogenization algorithm for randomly distributed microstructures is applied to develop a mass diffusion model for dry snow. Homogenization is a multiscale approach linking constituent behavior at the microscopic level—among ice and air—to the macroscopic material—snow. Principles of continuum mechanics at the microscopic scale describe water vapor diffusion across an ice grain's surface to the air-filled pore space. Volume averaging and a localization assumption scale up and down, respectively, between microscopic and macroscopic scales. The model yields a mass diffusivity expression at the macroscopic scale that is, in general, a second-order tensor parameterized by both bulk and microstructural variables. The model predicts a mass diffusivity of water vapor through snow that is less than that through air. Mass diffusivity is expected to decrease linearly with ice volume fraction. Potential anisotropy in snow's mass diffusivity is captured due to the tensor representation. The tensor is built from directional data assigned to specific, idealized microstructural features. Such anisotropy has been observed in the field and laboratories in snow morphologies of interest such as weak layers of depth hoar and near-surface facets.

A continuum theory for multicomponent chromatography modeling.

PubMed

Pfister, David; Morbidelli, Massimo; Nicoud, Roger-Marc

2016-05-13

A continuum theory is proposed for modeling multicomponent chromatographic systems under linear conditions. The model is based on the description of complex mixtures, possibly involving tens or hundreds of solutes, by a continuum. The present approach is shown to be very efficient when dealing with a large number of similar components presenting close elution behaviors and whose individual analytical characterization is impossible. Moreover, approximating complex mixtures by continuous distributions of solutes reduces the required number of model parameters to the few ones specific to the characterization of the selected continuous distributions. Therefore, in the frame of the continuum theory, the simulation of large multicomponent systems gets simplified and the computational effectiveness of the chromatographic model is thus dramatically improved. Copyright © 2016 Elsevier B.V. All rights reserved.

A continuum theory of grain size evolution and damage

NASA Astrophysics Data System (ADS)

Ricard, Y.; Bercovici, D.

2009-01-01

Lithospheric shear localization, as occurs in the formation of tectonic plate boundaries, is often associated with diminished grain size (e.g., mylonites). Grain size reduction is typically attributed to dynamic recrystallization; however, theoretical models of shear localization arising from this hypothesis are problematic because (1) they require the simultaneous action of two creep mechanisms (diffusion and dislocation creep) that occur in different deformation regimes (i.e., in grain size stress space) and (2) the grain growth ("healing") laws employed by these models are derived from normal grain growth or coarsening theory, which are valid in the absence of deformation, although the shear localization setting itself requires deformation. Here we present a new first principles grained-continuum theory, which accounts for both coarsening and damage-induced grain size reduction in a monomineralic assemblage undergoing irrecoverable deformation. Damage per se is the generic process for generation of microcracks, defects, dislocations (including recrystallization), subgrains, nuclei, and cataclastic breakdown of grains. The theory contains coupled macroscopic continuum mechanical and grain-scale statistical components. The continuum level of the theory considers standard mass, momentum, and energy conservation, as well as entropy production, on a statistically averaged grained continuum. The grain-scale element of the theory describes both the evolution of the grain size distribution and mechanisms for both continuous grain growth and discontinuous grain fracture and coalescence. The continuous and discontinuous processes of grain size variation are prescribed by nonequilibrium thermodynamics (in particular, the treatment of entropy production provides the phenomenological laws for grain growth and reduction); grain size evolution thus incorporates the free energy differences between grains, including both grain boundary surface energy (which controls coarsening) and the contribution of deformational work to these free energies (which controls damage). In the absence of deformation, only two mechanisms that increase the average grain size are allowed by the second law of thermodynamics. One mechanism, involving continuous diffusive mass transport from small to large grains, captures the essential components of normal grain growth theories of Lifshitz-Slyosov and Hillert. The second mechanism involves the aggregation of grains and is described using a Smoluchovski formalism. With the inclusion of deformational work and damage, the theory predicts two mechanisms for which the thermodynamic requirement of entropy positivity always forces large grains to shrink and small ones to grow. The first such damage-driven mechanism involving continuous mass transfer from large to small grains tends to homogenize the distribution of grain size toward its initial mean grain size. The second damage mechanism favors the creation of small grains by discontinuous division of larger grains and reduces the mean grain size with time. When considered separately, most of these mechanisms allow for self-similar grain size distributions whose scales (i.e., statistical moments such as the mean, variance, and skewness) can all be described by a single grain scale, such as the mean or maximum. However, the combination of mechanisms, e.g., one that captures the competition between continuous coarsening and mean grain size reduction by breakage, does not generally permit a self-similar solution for the grain size distribution, which contradicts the classic assumption that grain growth laws allowing for both coarsening and recrystallization can be treated with a single grain scale such as the mean size.

Thermal Jeans Fragmentation within ∼1000 au in OMC-1S

NASA Astrophysics Data System (ADS)

Palau, Aina; Zapata, Luis A.; Román-Zúñiga, Carlos G.; Sánchez-Monge, Álvaro; Estalella, Robert; Busquet, Gemma; Girart, Josep M.; Fuente, Asunción; Commerçon, Benoit

2018-03-01

We present subarcsecond 1.3 mm continuum ALMA observations toward the Orion Molecular Cloud 1 South (OMC-1S) region, down to a spatial resolution of 74 au, which reveal a total of 31 continuum sources. We also present subarcsecond 7 mm continuum VLA observations of the same region, which allow further study of fragmentation down to a spatial resolution of 40 au. By applying a method of “mean surface density of companions” we find a characteristic spatial scale at ∼560 au, and we use this spatial scale to define the boundary of 19 “cores” in OMC-1S as groupings of millimeter sources. We find an additional characteristic spatial scale at ∼2800 au, which is the typical scale of the filaments in OMC-1S, suggesting a two-level fragmentation process. We measured the fragmentation level within each core and find a higher fragmentation toward the southern filament. In addition, the cores of the southern filament are also the densest cores (within 1100 au) in OMC-1S. This is fully consistent with previous studies of fragmentation at spatial scales one order of magnitude larger, and suggests that fragmentation down to 40 au seems to be governed by thermal Jeans processes in OMC-1S.

Quantum dynamics in continuum for proton transport II: Variational solvent-solute interface.

PubMed

Chen, Duan; Chen, Zhan; Wei, Guo-Wei

2012-01-01

Proton transport plays an important role in biological energy transduction and sensory systems. Therefore, it has attracted much attention in biological science and biomedical engineering in the past few decades. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins involving continuum, atomic, and quantum descriptions, assisted with the evolution, formation, and visualization of membrane channel surfaces. We describe proton dynamics quantum mechanically via a new density functional theory based on the Boltzmann statistics, while implicitly model numerous solvent molecules as a dielectric continuum to reduce the number of degrees of freedom. The density of all other ions in the solvent is assumed to obey the Boltzmann distribution in a dynamic manner. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic scale. A variational solute-solvent interface is designed to separate the explicit molecule and implicit solvent regions. We formulate a total free-energy functional to put proton kinetic and potential energies, the free energy of all other ions, and the polar and nonpolar energies of the whole system on an equal footing. The variational principle is employed to derive coupled governing equations for the proton transport system. Generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation, and generalized Kohn-Sham equation are obtained from the present variational framework. The variational solvent-solute interface is generated and visualized to facilitate the multiscale discrete/continuum/quantum descriptions. Theoretical formulations for the proton density and conductance are constructed based on fundamental laws of physics. A number of mathematical algorithms, including the Dirichlet-to-Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The gramicidin A channel is used to validate the performance of the proposed proton transport model and demonstrate the efficiency of the proposed mathematical algorithms. The proton channel conductances are studied over a number of applied voltages and reference concentrations. A comparison with experimental data verifies the present model predictions and confirms the proposed model. Copyright © 2011 John Wiley & Sons, Ltd.

Coarse-graining to the meso and continuum scales with molecular-dynamics-like models

NASA Astrophysics Data System (ADS)

Plimpton, Steve

Many engineering-scale problems that industry or the national labs try to address with particle-based simulations occur at length and time scales well beyond the most optimistic hopes of traditional coarse-graining methods for molecular dynamics (MD), which typically start at the atomic scale and build upward. However classical MD can be viewed as an engine for simulating particles at literally any length or time scale, depending on the models used for individual particles and their interactions. To illustrate I'll highlight several coarse-grained (CG) materials models, some of which are likely familiar to molecular-scale modelers, but others probably not. These include models for water droplet freezing on surfaces, dissipative particle dynamics (DPD) models of explosives where particles have internal state, CG models of nano or colloidal particles in solution, models for aspherical particles, Peridynamics models for fracture, and models of granular materials at the scale of industrial processing. All of these can be implemented as MD-style models for either soft or hard materials; in fact they are all part of our LAMMPS MD package, added either by our group or contributed by collaborators. Unlike most all-atom MD simulations, CG simulations at these scales often involve highly non-uniform particle densities. So I'll also discuss a load-balancing method we've implemented for these kinds of models, which can improve parallel efficiencies. From the physics point-of-view, these models may be viewed as non-traditional or ad hoc. But because they are MD-style simulations, there's an opportunity for physicists to add statistical mechanics rigor to individual models. Or, in keeping with a theme of this session, to devise methods that more accurately bridge models from one scale to the next.

Parameterizing the Morse Potential for Coarse-Grained Modeling of Blood Plasma

PubMed Central

Zhang, Na; Zhang, Peng; Kang, Wei; Bluestein, Danny; Deng, Yuefan

2014-01-01

Multiscale simulations of fluids such as blood represent a major computational challenge of coupling the disparate spatiotemporal scales between molecular and macroscopic transport phenomena characterizing such complex fluids. In this paper, a coarse-grained (CG) particle model is developed for simulating blood flow by modifying the Morse potential, traditionally used in Molecular Dynamics for modeling vibrating structures. The modified Morse potential is parameterized with effective mass scales for reproducing blood viscous flow properties, including density, pressure, viscosity, compressibility and characteristic flow dynamics of human blood plasma fluid. The parameterization follows a standard inverse-problem approach in which the optimal micro parameters are systematically searched, by gradually decoupling loosely correlated parameter spaces, to match the macro physical quantities of viscous blood flow. The predictions of this particle based multiscale model compare favorably to classic viscous flow solutions such as Counter-Poiseuille and Couette flows. It demonstrates that such coarse grained particle model can be applied to replicate the dynamics of viscous blood flow, with the advantage of bridging the gap between macroscopic flow scales and the cellular scales characterizing blood flow that continuum based models fail to handle adequately. PMID:24910470

Aligning physical elements with persons' attitude: an approach using Rasch measurement theory

NASA Astrophysics Data System (ADS)

Camargo, F. R.; Henson, B.

2013-09-01

Affective engineering uses mathematical models to convert the information obtained from persons' attitude to physical elements into an ergonomic design. However, applications in the domain have not in many cases met measurement assumptions. This paper proposes a novel approach based on Rasch measurement theory to overcome the problem. The research demonstrates that if data fit the model, further variables can be added to a scale. An empirical study was designed to determine the range of compliance where consumers could obtain an impression of a moisturizer cream when touching some product containers. Persons, variables and stimulus objects were parameterised independently on a linear continuum. The results showed that a calibrated scale preserves comparability although incorporating further variables.

Natural Length Scales Shape Liquid Phase Continuity in Unsaturated Flows

NASA Astrophysics Data System (ADS)

Assouline, S.; Lehmann, P. G.; Or, D.

2015-12-01

Unsaturated flows supporting soil evaporation and internal drainage play an important role in various hydrologic and climatic processes manifested at a wide range of scales. We study inherent natural length scales that govern these flow processes and constrain the spatial range of their representation by continuum models. These inherent length scales reflect interactions between intrinsic porous medium properties that affect liquid phase continuity, and the interplay among forces that drive and resist unsaturated flow. We have defined an intrinsic length scale for hydraulic continuity based on pore size distribution that controls soil evaporation dynamics (i.e., stage 1 to stage 2 transition). This simple metric may be used to delineate upper bounds for regional evaporative losses or the depth of soil-atmosphere interactions (in the absence of plants). A similar length scale governs the dynamics of internal redistribution towards attainment of field capacity, again through its effect on hydraulic continuity in the draining porous medium. The study provides a framework for guiding numerical and mathematical models for capillary flows across different scales considering the necessary conditions for coexistence of stationarity (REV), hydraulic continuity and intrinsic capillary gradients.

Reactive transport modeling in fractured rock: A state-of-the-science review

NASA Astrophysics Data System (ADS)

MacQuarrie, Kerry T. B.; Mayer, K. Ulrich

2005-10-01

The field of reactive transport modeling has expanded significantly in the past two decades and has assisted in resolving many issues in Earth Sciences. Numerical models allow for detailed examination of coupled transport and reactions, or more general investigation of controlling processes over geologic time scales. Reactive transport models serve to provide guidance in field data collection and, in particular, enable researchers to link modeling and hydrogeochemical studies. In this state-of-science review, the key objectives were to examine the applicability of reactive transport codes for exploring issues of redox stability to depths of several hundreds of meters in sparsely fractured crystalline rock, with a focus on the Canadian Shield setting. A conceptual model of oxygen ingress and redox buffering, within a Shield environment at time and space scales relevant to nuclear waste repository performance, is developed through a review of previous research. This conceptual model describes geochemical and biological processes and mechanisms materially important to understanding redox buffering capacity and radionuclide mobility in the far-field. Consistent with this model, reactive transport codes should ideally be capable of simulating the effects of changing recharge water compositions as a result of long-term climate change, and fracture-matrix interactions that may govern water-rock interaction. Other aspects influencing the suitability of reactive transport codes include the treatment of various reaction and transport time scales, the ability to apply equilibrium or kinetic formulations simultaneously, the need to capture feedback between water-rock interactions and porosity-permeability changes, and the representation of fractured crystalline rock environments as discrete fracture or dual continuum media. A review of modern multicomponent reactive transport codes indicates a relatively high-level of maturity. Within the Yucca Mountain nuclear waste disposal program, reactive transport codes of varying complexity have been applied to investigate the migration of radionuclides and the geochemical evolution of host rock around the planned disposal facility. Through appropriate near- and far-field application of dual continuum codes, this example demonstrates how reactive transport models have been applied to assist in constraining historic water infiltration rates, interpreting the sealing of flow paths due to mineral precipitation, and investigating post-closure geochemical monitoring strategies. Natural analogue modeling studies, although few in number, are also of key importance as they allow the comparison of model results with hydrogeochemical and paleohydrogeological data over geologic time scales.

Locally-smeared operator product expansions

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

Monahan, Christopher; Orginos, Kostantinos

2014-12-01

We propose a "locally-smeared Operator Product Expansion" (sOPE) to decompose non-local operators in terms of a basis of locally-smeared operators. The sOPE formally connects nonperturbative matrix elements of smeared degrees of freedom, determined numerically using the gradient flow, to non-local operators in the continuum. The nonperturbative matrix elements do not suffer from power-divergent mixing on the lattice, provided the smearing scale is kept fixed in the continuum limit. The presence of this smearing scale prevents a simple connection to the standard operator product expansion and therefore requires the construction of a two-scale formalism. We demonstrate the feasibility of our approachmore » using the example of real scalar field theory.« less

Macro Scale Independently Homogenized Subcells for Modeling Braided Composites

NASA Technical Reports Server (NTRS)

Blinzler, Brina J.; Goldberg, Robert K.; Binienda, Wieslaw K.

2012-01-01

An analytical method has been developed to analyze the impact response of triaxially braided carbon fiber composites, including the penetration velocity and impact damage patterns. In the analytical model, the triaxial braid architecture is simulated by using four parallel shell elements, each of which is modeled as a laminated composite. Currently, each shell element is considered to be a smeared homogeneous material. The commercial transient dynamic finite element code LS-DYNA is used to conduct the simulations, and a continuum damage mechanics model internal to LS-DYNA is used as the material constitutive model. To determine the stiffness and strength properties required for the constitutive model, a top-down approach for determining the strength properties is merged with a bottom-up approach for determining the stiffness properties. The top-down portion uses global strengths obtained from macro-scale coupon level testing to characterize the material strengths for each subcell. The bottom-up portion uses micro-scale fiber and matrix stiffness properties to characterize the material stiffness for each subcell. Simulations of quasi-static coupon level tests for several representative composites are conducted along with impact simulations.

Dissolution of covalent adaptable network polymers in organic solvent

NASA Astrophysics Data System (ADS)

Yu, Kai; Yang, Hua; Dao, Binh H.; Shi, Qian; Yakacki, Christopher M.

2017-12-01

It was recently reported that thermosetting polymers can be fully dissolved in a proper organic solvent utilizing a bond-exchange reaction (BER), where small molecules diffuse into the polymer, break the long polymer chains into short segments, and eventually dissolve the network when sufficient solvent is provided. The solvent-assisted dissolution approach was applied to fully recycle thermosets and their fiber composites. This paper presents the first multi-scale modeling framework to predict the dissolution kinetics and mechanics of thermosets in organic solvent. The model connects the micro-scale network dynamics with macro-scale material properties: in the micro-scale, a model is developed based on the kinetics of BERs to describe the cleavage rate of polymer chains and evolution of chain segment length during the dissolution. The micro-scale model is then fed into a continuum-level model with considerations of the transportation of solvent molecules and chain segments in the system. The model shows good prediction on conversion rate of functional groups, degradation of network mechanical properties, and dissolution rate of thermosets during the dissolution. It identifies the underlying kinetic factors governing the dissolution process, and reveals the influence of different material and processing variables on the dissolution process, such as time, temperature, catalyst concentration, and chain length between cross-links.

Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

DOE PAGES

Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; ...

2015-11-16

Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

Testing trivializing maps in the Hybrid Monte Carlo algorithm

PubMed Central

Engel, Georg P.; Schaefer, Stefan

2011-01-01

We test a recent proposal to use approximate trivializing maps in a field theory to speed up Hybrid Monte Carlo simulations. Simulating the CPN−1 model, we find a small improvement with the leading order transformation, which is however compensated by the additional computational overhead. The scaling of the algorithm towards the continuum is not changed. In particular, the effect of the topological modes on the autocorrelation times is studied. PMID:21969733

Slip Continuity in Explicit Crystal Plasticity Simulations Using Nonlocal Continuum and Semi-discrete Approaches

DTIC Science & Technology

2013-01-01

Based Micropolar Single Crystal Plasticity: Comparison of Multi - and Single Criterion Theories. J. Mech. Phys. Solids 2011, 59, 398–422. ALE3D ...element boundaries in a multi -step constitutive evaluation (Becker, 2011). The results showed the desired effects of smoothing the deformation field...Implementation The model was implemented in the large-scale parallel, explicit finite element code ALE3D (2012). The crystal plasticity

Nanoindentation of virus capsids in a molecular model

NASA Astrophysics Data System (ADS)

Cieplak, Marek; Robbins, Mark O.

2010-01-01

A molecular-level model is used to study the mechanical response of empty cowpea chlorotic mottle virus (CCMV) and cowpea mosaic virus (CPMV) capsids. The model is based on the native structure of the proteins that constitute the capsids and is described in terms of the Cα atoms. Nanoindentation by a large tip is modeled as compression between parallel plates. Plots of the compressive force versus plate separation for CCMV are qualitatively consistent with continuum models and experiments, showing an elastic region followed by an irreversible drop in force. The mechanical response of CPMV has not been studied, but the molecular model predicts an order of magnitude higher stiffness and a much shorter elastic region than for CCMV. These large changes result from small structural changes that increase the number of bonds by only 30% and would be difficult to capture in continuum models. Direct comparison of local deformations in continuum and molecular models of CCMV shows that the molecular model undergoes a gradual symmetry breaking rotation and accommodates more strain near the walls than the continuum model. The irreversible drop in force at small separations is associated with rupturing nearly all of the bonds between capsid proteins in the molecular model, while a buckling transition is observed in continuum models.

Rapid freezing of water under dynamic compression

NASA Astrophysics Data System (ADS)

Myint, Philip C.; Belof, Jonathan L.

2018-06-01

Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. In this review, we examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. Finally, we give suggestions on future experimental and modeling work on the liquid–ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

Rapid freezing of water under dynamic compression.

PubMed

Myint, Philip C; Belof, Jonathan L

2018-06-13

Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. In this review, we examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. Finally, we give suggestions on future experimental and modeling work on the liquid-ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

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

Mayer, Alexander E., E-mail: mayer@csu.ru, E-mail: mayer.al.evg@gmail.com; Mayer, Polina N.

2015-07-21

A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, andmore » Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets.« less

Modeling stock price dynamics by continuum percolation system and relevant complex systems analysis

NASA Astrophysics Data System (ADS)

Xiao, Di; Wang, Jun

2012-10-01

The continuum percolation system is developed to model a random stock price process in this work. Recent empirical research has demonstrated various statistical features of stock price changes, the financial model aiming at understanding price fluctuations needs to define a mechanism for the formation of the price, in an attempt to reproduce and explain this set of empirical facts. The continuum percolation model is usually referred to as a random coverage process or a Boolean model, the local interaction or influence among traders is constructed by the continuum percolation, and a cluster of continuum percolation is applied to define the cluster of traders sharing the same opinion about the market. We investigate and analyze the statistical behaviors of normalized returns of the price model by some analysis methods, including power-law tail distribution analysis, chaotic behavior analysis and Zipf analysis. Moreover, we consider the daily returns of Shanghai Stock Exchange Composite Index from January 1997 to July 2011, and the comparisons of return behaviors between the actual data and the simulation data are exhibited.

Academic Motivation of the First-Year University Students and the Self-Determination Theory

ERIC Educational Resources Information Center

Koseoglu, Yaman

2013-01-01

The Self Determination Theory has identified various types of motivation along a continuum from weakest to strongest. Yet, until recently, no reliable method existed to measure accurately the strength of motivation along this continuum. Vallerand et al. (1992) developed the Academic Motivation Scale (AMS) to measure the validity of the Self…

Across the Continuum of Attention Skills: A Twin Study of the SWAN ADHD Rating Scale

ERIC Educational Resources Information Center

Polderman, Tinca J. C.; Derks, Eske M.; Hudziak, Jim J.; Verhulst, Frank C.; Posthuma, Danielle; Boomsma, Dorret I.

2007-01-01

Introduction: Most behavior checklists for attention problems or attention deficit/hyperactivity disorder (ADHD) such as the Child Behavior Checklist (CBCL) have a narrow range of scores, focusing on the extent to which problems are present. It has been proposed that measuring attention on a continuum, from positive attention skills to attention…

Characterizing the turbulent porosity of stellar wind structure generated by the line-deshadowing instability

NASA Astrophysics Data System (ADS)

Owocki, Stanley P.; Sundqvist, Jon O.

2018-03-01

We analyse recent 2D simulations of the non-linear evolution of the line-deshadowing instability (LDI) in hot-star winds, to quantify how the associated highly clumped density structure can lead to a `turbulent porosity' reduction in continuum absorption and/or scattering. The basic method is to examine the statistical variations of mass column as a function of path length, and fit these to analytic forms that lead to simple statistical scalings for the associated mean extinction. A key result is that one can characterize porosity effects on continuum transport in terms of a single `turbulent porosity length', found here to scale as H ≈ (fcl - 1)a, where fcl ≡ 〈ρ2〉/〈ρ〉2 is the clumping factor in density ρ, and a is the density autocorrelation length. For continuum absorption or scattering in an optically thick layer, we find the associated effective reduction in opacity scales as ˜ 1/√{1+τ_H}, where τH ≡ κρH is the local optical thickness of this porosity length. For these LDI simulations, the inferred porosity lengths are small, only about a couple per cent of the stellar radius, H ≈ 0.02R*. For continuum processes like bound-free absorption of X-rays that are only marginally optically thick throughout the full stellar wind, this implies τH ≪ 1, and thus that LDI-generated porosity should have little effect on X-ray transport in such winds. The formalism developed here could however be important for understanding the porous regulation of continuum-driven, super-Eddington outflows from luminous blue variables.

Numerical simulation of freshwater/seawater interaction in a dual-permeability karst system with conduits: the development of discrete-continuum VDFST-CFP model

NASA Astrophysics Data System (ADS)

Xu, Zexuan; Hu, Bill

2016-04-01

Dual-permeability karst aquifers of porous media and conduit networks with significant different hydrological characteristics are widely distributed in the world. Discrete-continuum numerical models, such as MODFLOW-CFP and CFPv2, have been verified as appropriate approaches to simulate groundwater flow and solute transport in numerical modeling of karst hydrogeology. On the other hand, seawater intrusion associated with fresh groundwater resources contamination has been observed and investigated in numbers of coastal aquifers, especially under conditions of sea level rise. Density-dependent numerical models including SEAWAT are able to quantitatively evaluate the seawater/freshwater interaction processes. A numerical model of variable-density flow and solute transport - conduit flow process (VDFST-CFP) is developed to provide a better description of seawater intrusion and submarine groundwater discharge in a coastal karst aquifer with conduits. The coupling discrete-continuum VDFST-CFP model applies Darcy-Weisbach equation to simulate non-laminar groundwater flow in the conduit system in which is conceptualized and discretized as pipes, while Darcy equation is still used in continuum porous media. Density-dependent groundwater flow and solute transport equations with appropriate density terms in both conduit and porous media systems are derived and numerically solved using standard finite difference method with an implicit iteration procedure. Synthetic horizontal and vertical benchmarks are created to validate the newly developed VDFST-CFP model by comparing with other numerical models such as variable density SEAWAT, couplings of constant density groundwater flow and solute transport MODFLOW/MT3DMS and discrete-continuum CFPv2/UMT3D models. VDFST-CFP model improves the simulation of density dependent seawater/freshwater mixing processes and exchanges between conduit and matrix. Continuum numerical models greatly overestimated the flow rate under turbulent flow condition but discrete-continuum models provide more accurate results. Parameters sensitivities analysis indicates that conduit diameter and friction factor, matrix hydraulic conductivity and porosity are important parameters that significantly affect variable-density flow and solute transport simulation. The pros and cons of model assumptions, conceptual simplifications and numerical techniques in VDFST-CFP are discussed. In general, the development of VDFST-CFP model is an innovation in numerical modeling methodology and could be applied to quantitatively evaluate the seawater/freshwater interaction in coastal karst aquifers. Keywords: Discrete-continuum numerical model; Variable density flow and transport; Coastal karst aquifer; Non-laminar flow

Global distribution of dissolved organic matter along the aquatic continuum: Across rivers, lakes and oceans.

PubMed

Massicotte, Philippe; Asmala, Eero; Stedmon, Colin; Markager, Stiig

2017-12-31

Based on an extensive literature survey containing more than 12,000 paired measurements of dissolved organic carbon (DOC) concentrations and absorption of chromophoric dissolved organic matter (CDOM) distributed over four continents and seven oceans, we described the global distribution and transformation of dissolved organic matter (DOM) along the aquatic continuum across rivers and lakes to oceans. A strong log-linear relationship (R 2 =0.92) between DOC concentration and CDOM absorption at 350nm was observed at a global scale, but was found to be ecosystem-dependent at local and regional scales. Our results reveal that as DOM is transported towards the oceans, the robustness of the observed relation decreases rapidly (R 2 from 0.94 to 0.44) indicating a gradual decoupling between DOC and CDOM. This likely reflects the decreased connectivity between the landscape and DOM along the aquatic continuum. To support this hypothesis, we used the DOC-specific UV absorbance (SUVA) to characterize the reactivity of the DOM pool which decreased from 4.9 to 1.7m 2 × gC -1 along the aquatic continuum. Across the continuum, a piecewise linear regression showed that the observed decrease of SUVA occurred more rapidly in freshwater ecosystems compared to marine water ecosystems, suggesting that the different degradation processes act preferentially on CDOM rather than carbon content. The observed change in the DOM characteristics along the aquatic continuum also suggests that the terrestrial DOM pool is gradually becoming less reactive, which has profound consequences on cycling of organic carbon in aquatic ecosystems. Copyright © 2017 Elsevier B.V. All rights reserved.

Continuum and crystal strain gradient plasticity with energetic and dissipative length scales

NASA Astrophysics Data System (ADS)

Faghihi, Danial

This work, standing as an attempt to understand and mathematically model the small scale materials thermal and mechanical responses by the aid of Materials Science fundamentals, Continuum Solid Mechanics, Misro-scale experimental observations, and Numerical methods. Since conventional continuum plasticity and heat transfer theories, based on the local thermodynamic equilibrium, do not account for the microstructural characteristics of materials, they cannot be used to adequately address the observed mechanical and thermal response of the micro-scale metallic structures. Some of these cases, which are considered in this dissertation, include the dependency of thin films strength on the width of the sample and diffusive-ballistic response of temperature in the course of heat transfer. A thermodynamic-based higher order gradient framework is developed in order to characterize the mechanical and thermal behavior of metals in small volume and on the fast transient time. The concept of the thermal activation energy, the dislocations interaction mechanisms, nonlocal energy exchange between energy carriers and phonon-electrons interactions are taken into consideration in proposing the thermodynamic potentials such as Helmholtz free energy and rate of dissipation. The same approach is also adopted to incorporate the effect of the material microstructural interface between two materials (e.g. grain boundary in crystals) into the formulation. The developed grain boundary flow rule accounts for the energy storage at the grain boundary due to the dislocation pile up as well as energy dissipation caused by the dislocation transfer through the grain boundary. Some of the abovementioned responses of small scale metallic compounds are addressed by means of the numerical implementation of the developed framework within the finite element context. In this regard, both displacement and plastic strain fields are independently discretized and the numerical implementation is performed in the finite element program ABAQUS/standard via the user element subroutine UEL. Using this numerical capability, an extensive study is conducted on the major characteristics of the proposed theories for bulk and interface such as size effect on yield and kinematic hardening, features of boundary layer formation, thermal softening and grain boundary weakening, and the effect of soft and stiff interfaces.

CO 2 Leakage Into Shallow Aquifers: Modeling CO 2 Gas Evolution and Accumulation at Interfaces of Heterogeneity

DOE PAGES

Porter, Mark L.; Plampin, Michael; Pawar, Rajesh; ...

2014-12-31

The physicochemical processes associated with CO 2 leakage into shallow aquifer systems are complex and span multiple spatial and time scales. Continuum-scale numerical models that faithfully represent the underlying pore-scale physics are required to predict the long-term behavior and aid in risk analysis regarding regulatory and management decisions. This study focuses on benchmarking the numerical simulator, FEHM, with intermediate-scale column experiments of CO 2 gas evolution in homogeneous and heterogeneous sand configurations. Inverse modeling was conducted to calibrate model parameters and determine model sensitivity to the observed steady-state saturation profiles. It is shown that FEHM is a powerful tool thatmore » is capable of capturing the experimentally observed out ow rates and saturation profiles. Moreover, FEHM captures the transition from single- to multi-phase flow and CO 2 gas accumulation at interfaces separating sands. We also derive a simple expression, based on Darcy's law, for the pressure at which CO 2 free phase gas is observed and show that it reliably predicts the location at which single-phase flow transitions to multi-phase flow.« less

Translational research: understanding the continuum from bench to bedside.

PubMed

Drolet, Brian C; Lorenzi, Nancy M

2011-01-01

The process of translating basic scientific discoveries to clinical applications, and ultimately to public health improvements, has emerged as an important, but difficult, objective in biomedical research. The process is best described as a "translation continuum" because various resources and actions are involved in this progression of knowledge, which advances discoveries from the bench to the bedside. The current model of this continuum focuses primarily on translational research, which is merely one component of the overall translation process. This approach is ineffective. A revised model to address the entire continuum would provide a methodology to identify and describe all translational activities (eg, implementation, adoption translational research, etc) as well their place within the continuum. This manuscript reviews and synthesizes the literature to provide an overview of the current terminology and model for translation. A modification of the existing model is proposed to create a framework called the Biomedical Research Translation Continuum, which defines the translation process and describes the progression of knowledge from laboratory to health gains. This framework clarifies translation for readers who have not followed the evolving and complicated models currently described. Authors and researchers may use the continuum to understand and describe their research better as well as the translational activities within a conceptual framework. Additionally, the framework may increase the advancement of knowledge by refining discussions of translation and allowing more precise identification of barriers to progress. Copyright © 2011 Mosby, Inc. All rights reserved.

A Comparison of Coarse-Grained and Continuum Models for Membrane Bending in Lipid Bilayer Fusion Pores

PubMed Central

Yoo, Jejoong; Jackson, Meyer B.; Cui, Qiang

2013-01-01

To establish the validity of continuum mechanics models quantitatively for the analysis of membrane remodeling processes, we compare the shape and energies of the membrane fusion pore predicted by coarse-grained (MARTINI) and continuum mechanics models. The results at these distinct levels of resolution give surprisingly consistent descriptions for the shape of the fusion pore, and the deviation between the continuum and coarse-grained models becomes notable only when the radius of curvature approaches the thickness of a monolayer. Although slow relaxation beyond microseconds is observed in different perturbative simulations, the key structural features (e.g., dimension and shape of the fusion pore near the pore center) are consistent among independent simulations. These observations provide solid support for the use of coarse-grained and continuum models in the analysis of membrane remodeling. The combined coarse-grained and continuum analysis confirms the recent prediction of continuum models that the fusion pore is a metastable structure and that its optimal shape is neither toroidal nor catenoidal. Moreover, our results help reveal a new, to our knowledge, bowing feature in which the bilayers close to the pore axis separate more from one another than those at greater distances from the pore axis; bowing helps reduce the curvature and therefore stabilizes the fusion pore structure. The spread of the bilayer deformations over distances of hundreds of nanometers and the substantial reduction in energy of fusion pore formation provided by this spread indicate that membrane fusion can be enhanced by allowing a larger area of membrane to participate and be deformed. PMID:23442963

Stochastic Ground Water Flow Simulation with a Fracture Zone Continuum Model

USGS Publications Warehouse

Langevin, C.D.

2003-01-01

A method is presented for incorporating the hydraulic effects of vertical fracture zones into two-dimensional cell-based continuum models of ground water flow and particle tracking. High hydraulic conductivity features are used in the model to represent fracture zones. For fracture zones that are not coincident with model rows or columns, an adjustment is required for the hydraulic conductivity value entered into the model cells to compensate for the longer flowpath through the model grid. A similar adjustment is also required for simulated travel times through model cells. A travel time error of less than 8% can occur for particles moving through fractures with certain orientations. The fracture zone continuum model uses stochastically generated fracture zone networks and Monte Carlo analysis to quantify uncertainties with simulated advective travel times. An approach is also presented for converting an equivalent continuum model into a fracture zone continuum model by establishing the contribution of matrix block transmissivity to the bulk transmissivity of the aquifer. The methods are used for a case study in west-central Florida to quantify advective travel times from a potential wetland rehydration site to a municipal supply wellfield. Uncertainties in advective travel times are assumed to result from the presence of vertical fracture zones, commonly observed on aerial photographs as photolineaments.

Understanding dislocation mechanics at the mesoscale using phase field dislocation dynamics

PubMed Central

Hunter, A.

2016-01-01

In this paper, we discuss the formulation, recent developments and findings obtained from a mesoscale mechanics technique called phase field dislocation dynamics (PFDD). We begin by presenting recent advancements made in modelling face-centred cubic materials, such as integration with atomic-scale simulations to account for partial dislocations. We discuss calculations that help in understanding grain size effects on transitions from full to partial dislocation-mediated slip behaviour and deformation twinning. Finally, we present recent extensions of the PFDD framework to alternative crystal structures, such as body-centred cubic metals, and two-phase materials, including free surfaces, voids and bi-metallic crystals. With several examples we demonstrate that the PFDD model is a powerful and versatile method that can bridge the length and time scales between atomistic and continuum-scale methods, providing a much needed understanding of deformation mechanisms in the mesoscale regime. PMID:27002063

Perspectives on scaling and multiscaling in passive scalar turbulence

NASA Astrophysics Data System (ADS)

Banerjee, Tirthankar; Basu, Abhik

2018-05-01

We revisit the well-known problem of multiscaling in substances passively advected by homogeneous and isotropic turbulent flows or passive scalar turbulence. To that end we propose a two-parameter continuum hydrodynamic model for an advected substance concentration θ , parametrized jointly by y and y ¯, that characterize the spatial scaling behavior of the variances of the advecting stochastic velocity and the stochastic additive driving force, respectively. We analyze it within a one-loop dynamic renormalization group method to calculate the multiscaling exponents of the equal-time structure functions of θ . We show how the interplay between the advective velocity and the additive force may lead to simple scaling or multiscaling. In one limit, our results reduce to the well-known results from the Kraichnan model for passive scalar. Our framework of analysis should be of help for analytical approaches for the still intractable problem of fluid turbulence itself.

Modeling Environmental Controls on Tree Water Use at Different Temporal scales

NASA Astrophysics Data System (ADS)

Guan, H.; Wang, H.; Simmons, C. T.

2014-12-01

Vegetation covers 70% of land surface, significantly influencing water and carbon exchange between land surface and the atmosphere. Vegetation transpiration (Et) contributes 80% of the global terrestrial evapotranspiration, making an adequate illustration of how important vegetation is to any hydrological or climatological applications. Transpiration can be estimated through upscaling from sap flow measurements on selected trees. Alternatively, transpiration (or tree water use for forests) can be correlated with environmental variables or estimated in land surface simulations in which a canopy conductance (gc) model is often used. Transpiration and canopy conductance are constrained by supply and demand control factors. Some previous studies estimated Et and gc considering the stresses from both the supply (soil water condition) and demand (e.g. temperature, vapor pressure deficit, solar radiation) factors, while some only considered the demand controls. In this study, we examined the performance of two types of models at daily and half-hourly scales for transpiration and canopy conductance modelling based on a native species in South Australia. The results show that the significance of soil water condition for Et and gc modelling varies with time scales. The model parameter values also vary across time scales. This result calls for attention in choosing models and parameter values for soil-plant-atmosphere continuum and land surface modeling.

Strong Local-Nonlocal Coupling for Integrated Fracture Modeling

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

Littlewood, David John; Silling, Stewart A.; Mitchell, John A.

Peridynamics, a nonlocal extension of continuum mechanics, is unique in its ability to capture pervasive material failure. Its use in the majority of system-level analyses carried out at Sandia, however, is severely limited, due in large part to computational expense and the challenge posed by the imposition of nonlocal boundary conditions. Combined analyses in which peridynamics is em- ployed only in regions susceptible to material failure are therefore highly desirable, yet available coupling strategies have remained severely limited. This report is a summary of the Laboratory Directed Research and Development (LDRD) project "Strong Local-Nonlocal Coupling for Inte- grated Fracture Modeling,"more » completed within the Computing and Information Sciences (CIS) In- vestment Area at Sandia National Laboratories. A number of challenges inherent to coupling local and nonlocal models are addressed. A primary result is the extension of peridynamics to facilitate a variable nonlocal length scale. This approach, termed the peridynamic partial stress, can greatly reduce the mathematical incompatibility between local and nonlocal equations through reduction of the peridynamic horizon in the vicinity of a model interface. A second result is the formulation of a blending-based coupling approach that may be applied either as the primary coupling strategy, or in combination with the peridynamic partial stress. This blending-based approach is distinct from general blending methods, such as the Arlequin approach, in that it is specific to the coupling of peridynamics and classical continuum mechanics. Facilitating the coupling of peridynamics and classical continuum mechanics has also required innovations aimed directly at peridynamic models. Specifically, the properties of peridynamic constitutive models near domain boundaries and shortcomings in available discretization strategies have been addressed. The results are a class of position-aware peridynamic constitutive laws for dramatically improved consistency at domain boundaries, and an enhancement to the meshfree discretization applied to peridynamic models that removes irregularities at the limit of the nonlocal length scale and dramatically improves conver- gence behavior. Finally, a novel approach for modeling ductile failure has been developed, moti- vated by the desire to apply coupled local-nonlocal models to a wide variety of materials, including ductile metals, which have received minimal attention in the peridynamic literature. Software im- plementation of the partial-stress coupling strategy, the position-aware peridynamic constitutive models, and the strategies for improving the convergence behavior of peridynamic models was completed within the Peridigm and Albany codes, developed at Sandia National Laboratories and made publicly available under the open-source 3-clause BSD license.« less

The role of advanced reactive surface area characterization in improving predictions of mineral reaction rates

NASA Astrophysics Data System (ADS)

Beckingham, L. E.; Zhang, S.; Mitnick, E.; Cole, D. R.; Yang, L.; Anovitz, L. M.; Sheets, J.; Swift, A.; Kneafsey, T. J.; Landrot, G.; Mito, S.; Xue, Z.; Steefel, C. I.; DePaolo, D. J.; Ajo Franklin, J. B.

2014-12-01

Geologic sequestration of CO2 in deep sedimentary formations is a promising means of mitigating carbon emissions from coal-fired power plants but the long-term fate of injected CO2 is challenging to predict. Reactive transport models are used to gain insight over long times but rely on laboratory determined mineral reaction rates that have been difficult to extrapolate to field systems. This, in part, is due to a lack of understanding of mineral reactive surface area. Many models use an arbitrary approximation of reactive surface area, applying orders of magnitude scaling factors to measured BET or geometric surface areas. Recently, a few more sophisticated approaches have used 2D and 3D image analyses to determine mineral-specific reactive surface areas that account for the accessibility of minerals. However, the ability of these advanced surface area estimates to improve predictions of mineral reaction rates has yet to be determined. In this study, we fuse X-ray microCT, SEM QEMSCAN, XRD, SANS, and SEM-FIB analysis to determine mineral-specific accessible reactive surface areas for a core sample from the Nagaoka pilot CO2 injection site (Japan). This sample is primarily quartz, plagioclase, smectite, K-feldspar, and pyroxene. SEM imaging shows abundant smectite cement and grain coatings that decrease the fluid accessibility of other minerals. However, analysis of FIB-SEM images reveals that smectite nano-pores are well connected such that access to underlying minerals is not occluded by smectite coatings. Mineral-specific accessible surfaces are determined, accounting for the connectivity of the pore space with and without connected smectite nano-pores. The large-scale impact of variations in accessibility and dissolution rates are then determined through continuum scale modeling using grid-cell specific information on accessible surface areas. This approach will be compared with a traditional continuum scale model using mineral abundances and common surface area estimates. Ultimately, the effectiveness of advanced surface area characterization to improve mineral dissolution rates will be evaluated by comparison of model results with dissolution rates measured from a flow-through column experiment.

The small length scale effect for a non-local cantilever beam: a paradox solved.

PubMed

Challamel, N; Wang, C M

2008-08-27

Non-local continuum mechanics allows one to account for the small length scale effect that becomes significant when dealing with microstructures or nanostructures. This paper presents some simplified non-local elastic beam models, for the bending analyses of small scale rods. Integral-type or gradient non-local models abandon the classical assumption of locality, and admit that stress depends not only on the strain value at that point but also on the strain values of all points on the body. There is a paradox still unresolved at this stage: some bending solutions of integral-based non-local elastic beams have been found to be identical to the classical (local) solution, i.e. the small scale effect is not present at all. One example is the Euler-Bernoulli cantilever nanobeam model with a point load which has application in microelectromechanical systems and nanoelectromechanical systems as an actuator. In this paper, it will be shown that this paradox may be overcome with a gradient elastic model as well as an integral non-local elastic model that is based on combining the local and the non-local curvatures in the constitutive elastic relation. The latter model comprises the classical gradient model and Eringen's integral model, and its application produces small length scale terms in the non-local elastic cantilever beam solution.

Energy Dissipation in Earthquake Soil Structure Interaction: The September 3rd, 2016 M5.8 Pawnee Oklahoma Earthquake

NASA Astrophysics Data System (ADS)

Yang, H.; Sinha, S. K.; Feng, Y.; Jeremic, B.

2016-12-01

The M5.8 earthquake occurred in Pawnee, Oklahoma on September 3rd 2016 is the strongest seismic event recorded in Oklahoma. Soil structure interaction (SSI) played an important role in this tragic event. As a major aspect of SSI analysis, the propagation and dissipation of seismic energy will be studied in depth, with particular focus on the ground motion recorded in this earthquake. Seismic energy propagates from seismic source to the SSI system and is dissipated within and around the SSI system. Energy dissipation with the SSI system is related to inelastic behavior of soil, rock, contact zone (foundation-soil/rock), structural components and energy dissipators. Accurate evaluation of seismic energy can be used to optimize SSI system for safety and economy. The SSI system can be designed so that majority of seismic energy is dissipated within soil and soil-foundation contact zone, away from the structure.Accurate and theoretically sound modeling of propagation and dissipation is essential to use of seismic energy for design and assessment. The rate of plastic work is defined as the product of stress and the rate of plastic strain. On the other hand, plastic dissipation is defined as a form of heat transfer. The difference between these two quantities, which has been neglected in many studies, is a plastic part of the free energy. By considering energy storage and dissipation at both micro (particle) scale and macro (continuum) scale, it can be shown that the plastic free energy is an intrinsic attribute at the continuum scale due to particle rearrangement. Proper application of thermodynamics to finite element simulations, plastic dissipation can be correctly modeled. Examples will be used to illustrate above point on both constitutive, single element and SSI model scales. In addition, propagation of seismic energy, its dissipation (timing and location) will be used to illustrate use in design and assessment.

Micropolar continuum modelling of bi-dimensional tetrachiral lattices

PubMed Central

Chen, Y.; Liu, X. N.; Hu, G. K.; Sun, Q. P.; Zheng, Q. S.

2014-01-01

The in-plane behaviour of tetrachiral lattices should be characterized by bi-dimensional orthotropic material owing to the existence of two orthogonal axes of rotational symmetry. Moreover, the constitutive model must also represent the chirality inherent in the lattices. To this end, a bi-dimensional orthotropic chiral micropolar model is developed based on the theory of irreducible orthogonal tensor decomposition. The obtained constitutive tensors display a hierarchy structure depending on the symmetry of the underlying microstructure. Eight additional material constants, in addition to five for the hemitropic case, are introduced to characterize the anisotropy under Z2 invariance. The developed continuum model is then applied to a tetrachiral lattice, and the material constants of the continuum model are analytically derived by a homogenization process. By comparing with numerical simulations for the discrete lattice, it is found that the proposed continuum model can correctly characterize the static and wave properties of the tetrachiral lattice. PMID:24808754

A continuum model for pressure-flow relationship in human pulmonary circulation.

PubMed

Huang, Wei; Zhou, Qinlian; Gao, Jian; Yen, R T

2011-06-01

A continuum model was introduced to analyze the pressure-flow relationship for steady flow in human pulmonary circulation. The continuum approach was based on the principles of continuum mechanics in conjunction with detailed measurement of vascular geometry, vascular elasticity and blood rheology. The pulmonary arteries and veins were considered as elastic tubes and the "fifth-power law" was used to describe the pressure-flow relationship. For pulmonary capillaries, the "sheet-flow" theory was employed and the pressure-flow relationship was represented by the "fourth-power law". In this paper, the pressure-flow relationship for the whole pulmonary circulation and the longitudinal pressure distribution along the streamlines were studied. Our computed data showed general agreement with the experimental data for the normal subjects and the patients with mitral stenosis and chronic bronchitis in the literature. In conclusion, our continuum model can be used to predict the changes of steady flow in human pulmonary circulation.

Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.

PubMed

de Lima, Guilherme Ferreira; Duarte, Hélio Anderson; Pliego, Josefredo R

2010-12-09

A new dynamical discrete/continuum solvation model was tested for NH(4)(+) and OH(-) ions in water solvent. The method is similar to continuum solvation models in a sense that the linear response approximation is used. However, different from pure continuum models, explicit solvent molecules are included in the inner shell, which allows adequate treatment of specific solute-solvent interactions present in the first solvation shell, the main drawback of continuum models. Molecular dynamics calculations coupled with SCC-DFTB method are used to generate the configurations of the solute in a box with 64 water molecules, while the interaction energies are calculated at the DFT level. We have tested the convergence of the method using a variable number of explicit water molecules and it was found that even a small number of waters (as low as 14) are able to produce converged values. Our results also point out that the Born model, often used for long-range correction, is not reliable and our method should be applied for more accurate calculations.

Mathematics for understanding disease.

PubMed

Bies, R R; Gastonguay, M R; Schwartz, S L

2008-06-01

The application of mathematical models to reflect the organization and activity of biological systems can be viewed as a continuum of purpose. The far left of the continuum is solely the prediction of biological parameter values, wherein an understanding of the underlying biological processes is irrelevant to the purpose. At the far right of the continuum are mathematical models, the purposes of which are a precise understanding of those biological processes. No models in present use fall at either end of the continuum. Without question, however, the emphasis in regards to purpose has been on prediction, e.g., clinical trial simulation and empirical disease progression modeling. Clearly the model that ultimately incorporates a universal understanding of biological organization will also precisely predict biological events, giving the continuum the logical form of a tautology. Currently that goal lies at an immeasurable distance. Nonetheless, the motive here is to urge movement in the direction of that goal. The distance traveled toward understanding naturally depends upon the nature of the scientific question posed with respect to comprehending and/or predicting a particular disease process. A move toward mathematical models implies a move away from static empirical modeling and toward models that focus on systems biology, wherein modeling entails the systematic study of the complex pattern of organization inherent in biological systems.

Categorical prototyping: incorporating molecular mechanisms into 3D printing.

PubMed

Brommer, Dieter B; Giesa, Tristan; Spivak, David I; Buehler, Markus J

2016-01-15

We apply the mathematical framework of category theory to articulate the precise relation between the structure and mechanics of a nanoscale system in a macroscopic domain. We maintain the chosen molecular mechanical properties from the nanoscale to the continuum scale. Therein we demonstrate a procedure to 'protoype a model', as category theory enables us to maintain certain information across disparate fields of study, distinct scales, or physical realizations. This process fits naturally with prototyping, as a prototype is not a complete product but rather a reduction to test a subset of properties. To illustrate this point, we use large-scale multi-material printing to examine the scaling of the elastic modulus of 2D carbon allotropes at the macroscale and validate our printed model using experimental testing. The resulting hand-held materials can be examined more readily, and yield insights beyond those available in the original digital representations. We demonstrate this concept by twisting the material, a test beyond the scope of the original model. The method developed can be extended to other methods of additive manufacturing.

Observational Definition of Future AGN Echo-Mapping Experiments

NASA Technical Reports Server (NTRS)

Collier, Stefan; Peterson, Bradley M.; Horne, Keith

2001-01-01

We describe numerical simulations we have begun in order to determine the observational requirements for future echo-apping experiments. We focus on two particular problems: (1) determination of the structure and kinematics of the broad-line region through emission- line reverberation mapping, and (2) detection of interband continuum lags that may be used as a probe of the continuum source, presumably a temperature-stratified accretion disk. Our preliminary results suggest the broad-line region can be reverberation-mapped to good precision with spectra of signal-to-noise ratio per pixel S/N approx. = 30, time resolution (Delta)t approx. = 0.1 day, and duration of about 60 days (which is a factor of three larger than the longest time scale in the input models); data that meet these requirements do not yet exist. We also find that interband continuum lags of approx. greater than 0.5 days can be detected at approx. greater than 95% confidence with at least daily observations for about 6 weeks, or rather more easily and definitively with shorter programs undertaken with satellite-based observatories. The results of these simulations show that significant steps forward in multiwavelength monitoring will almost certainly require dedicated facilities.

Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

PubMed

Pliego, Josefredo R; Miguel, Elizabeth L M

2013-05-02

Absolute solvation free energy of the lithium cation in methanol was calculated by the cluster-continuum quasichemical theory of solvation. Clusters with up to five methanol molecules were investigated using X3LYP, MP2, and MP4 methods with DZVP, 6-311+G(2df,2p), TZVPP+diff, and QZVPP+diff basis sets and including the cluster solvation through the PCM and SMD continuum models. Our calculations have determined a value of -118.1 kcal mol(-1) for the solvation free energy of the lithium, in close agreement with a value of -116.6 kcal mol(-1) consistent with the TATB assumption. Using data of solvation and transfer free energy of a pair of ions, electrode potentials and pKa, we have obtained the solvation free energy of 25 ions in methanol. Our analysis leads to a value of -253.6 kcal mol(-1) for the solvation free energy of the proton, which can be compared with the value of -263.5 kcal mol(-1) obtained by Kelly et al. using the cluster pair approximation. Considering that this difference is due to the methanol surface potential, we have estimated that it corresponds to -0.429 V.

Numerical Simulation of Rocket Exhaust Interaction with Lunar Soil

NASA Technical Reports Server (NTRS)

Liever, Peter; Tosh, Abhijit; Curtis, Jennifer

2012-01-01

This technology development originated from the need to assess the debris threat resulting from soil material erosion induced by landing spacecraft rocket plume impingement on extraterrestrial planetary surfaces. The impact of soil debris was observed to be highly detrimental during NASA s Apollo lunar missions and will pose a threat for any future landings on the Moon, Mars, and other exploration targets. The innovation developed under this program provides a simulation tool that combines modeling of the diverse disciplines of rocket plume impingement gas dynamics, granular soil material liberation, and soil debris particle kinetics into one unified simulation system. The Unified Flow Solver (UFS) developed by CFDRC enabled the efficient, seamless simulation of mixed continuum and rarefied rocket plume flow utilizing a novel direct numerical simulation technique of the Boltzmann gas dynamics equation. The characteristics of the soil granular material response and modeling of the erosion and liberation processes were enabled through novel first principle-based granular mechanics models developed by the University of Florida specifically for the highly irregularly shaped and cohesive lunar regolith material. These tools were integrated into a unique simulation system that accounts for all relevant physics aspects: (1) Modeling of spacecraft rocket plume impingement flow under lunar vacuum environment resulting in a mixed continuum and rarefied flow; (2) Modeling of lunar soil characteristics to capture soil-specific effects of particle size and shape composition, soil layer cohesion and granular flow physics; and (3) Accurate tracking of soil-borne debris particles beginning with aerodynamically driven motion inside the plume to purely ballistic motion in lunar far field conditions. In the earlier project phase of this innovation, the capabilities of the UFS for mixed continuum and rarefied flow situations were validated and demonstrated for lunar lander rocket plume flow impingement under lunar vacuum conditions. Applications and improvements to the granular flow simulation tools contributed by the University of Florida were tested against Earth environment experimental results. Requirements for developing, validating, and demonstrating this solution environment were clearly identified, and an effective second phase execution plan was devised. In this phase, the physics models were refined and fully integrated into a production-oriented simulation tool set. Three-dimensional simulations of Apollo Lunar Excursion Module (LEM) and Altair landers (including full-scale lander geometry) established the practical applicability of the UFS simulation approach and its advanced performance level for large-scale realistic problems.

Gradient Flow and Scale Setting on MILC HISQ Ensembles

DOE PAGES

Bazavov, A.; Bernard, C.; Brown, N.; ...

2016-05-25

We report on a scale determination with gradient-flow techniques on the N f = 2 + 1 + 1 HISQ ensembles generated by the MILC collaboration. The ensembles include four lattice spacings, ranging from approximately 0.15 to 0.06 fm, and both physical and unphysical values of the quark masses. The scales p √t 0/a and w 0/a and their tree-level improvements,√t 0;imp and w 0;imp, are computed on each ensemble using Symanzik ow and the cloverleaf definition of the energy density E. Using a combination of continuum chiral perturbation theory and a Taylor-series ansatz for the lattice-spacing and strong-coupling dependence,more » the results are simultaneously extrapolated to the continuum and interpolated to physical quark masses. We also determine the scales p t 0 = 0:1416( +8 -5) fm and w 0 = 0:1717( +12 -11) fm, where the errors are sums, in quadrature, of statistical and all systematic errors. The precision of w 0 and √t 0 is comparable to or more precise than the best previous estimates, respectively. We also find the continuum mass-dependence of w 0 that will be useful for estimating the scales of other ensembles. Furthermore, we estimate the integrated autocorrelation length of . For long flow times, the autocorrelation length of appears to be comparable to or smaller than that of the topological charge.« less

Psychometric Characteristics of the Korean Mental Health Continuum-Short Form in an Adolescent Sample

ERIC Educational Resources Information Center

Lim, Young-Jin

2014-01-01

There have been few research studies to examine the positive mental health of Asian adolescents. The aim here is to examine the factorial structure, internal consistency, test-retest reliability, and convergent/discriminant validity of a Korean version of the Mental Health Continuum-short form (K-MHC-SF), a newly developed self-report scale for…

Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent

DOE PAGES

Bjorgaard, J. A.; Nelson, T.; Kalinin, K.; ...

2015-04-28

In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.

Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene

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

Guin, Laurent; Department of Mechanical Engineering, Columbia University, New York, New York 10027; Raphanel, Jean L.

2016-06-28

Pristine single crystal graphene is the strongest known two-dimensional material, and its nonlinear anisotropic mechanical properties are well understood from the atomic length scale up to a continuum description. However, experiments indicate that grain boundaries in the polycrystalline form reduce the mechanical behavior of polycrystalline graphene. Herein, we perform atomistic-scale molecular dynamics simulations of the deformation and fracture of graphene grain boundaries and express the results as continuum cohesive zone models (CZMs) that embed notions of the grain boundary ultimate strength and fracture toughness. To facilitate energy balance, we employ a new methodology that simulates a quasi-static controlled crack propagationmore » which renders the kinetic energy contribution to the total energy negligible. We verify good agreement between Griffith's critical energy release rate and the work of separation of the CZM, and we note that the energy of crack edges and fracture toughness differs by about 35%, which is attributed to the phenomenon of bond trapping. This justifies the implementation of the CZM within the context of the finite element method (FEM). To enhance computational efficiency in the FEM implementation, we discuss the use of scaled traction-separation laws (TSLs) for larger element sizes. As a final result, we have established that the failure characteristics of pristine graphene and high tilt angle bicrystals differ by less than 10%. This result suggests that one could use a unique or a few typical TSLs as a good approximation for the CZMs associated with the mechanical simulations of the polycrystalline graphene.« less

On the Grand Challenges in Physical Petrology: the Multiphase Crossroads

NASA Astrophysics Data System (ADS)

Bergantz, G. W.

2014-12-01

Rapid progress in experimental, micro-analytical and textural analysis at the crystal scale has produced an unprecedented record of magmatic processes. However an obstacle to further progress is the lack of understanding of how mass, energy and momentum flux associated with crystal-rich, open-system events produces identifiable outcomes. Hence developing a physically-based understanding of magmatic systems linking micro-scale petrological observations with a physical template operating at the macro-scale presents a so-called "Grand Challenge." The essence of this challenge is that magmatic systems have characteristic length and feedback scales between those accessible by classical continuum and discrete methods. It has become increasingly obvious that the old-school continuum methods have limited resolution and power of explanation for multiphase (real) magma dynamics. This is, in part, because in crystal-rich systems the deformation is non-affine, and so the concept of constitutive behavior is less applicable and likely not even relevant, especially if one is interested in the emergent character of micro-scale processes. One expression of this is the cottage industry of proposing viscosity laws for magmas, which serves as "blunt force" de facto corrections for what is intrinsically multiphase behavior. Even in more fluid-rich systems many of these laws are not suitable for use in the very transport theories they aim to support. The alternative approach is the discrete method, where multiphase interactions are explicitly resolved. This is a daunting prospect given the numbers of crystals in magmas. But perhaps all crystals don't need to be modeled. I will demonstrate how discrete methods can recover critical state behavior, resolve crystal migration, the onset of visco-elastic behavior such as melt-present shear bands which sets the large-scale mixing volumes, some of the general morpho-dynamics that underlies purported rheological models, and transient controls on the emergence and dissipation of distinct thermodynamic states. As simulations with 106 - 107 crystals are now possible both the local, micro-scale crystal processes as well as the larger scale processes controlled by particle-particle-fluid interactions, can be simultaneously resolved.

Solar radio continuum storms and a breathing magnetic field model

NASA Technical Reports Server (NTRS)

1975-01-01

Radio noise continuum emissions observed in metric and decametric wave frequencies are, in general, associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. These continuum emission sources, often called type I storm sources, are often associated with type III burst storm activity from metric to hectometric wave frequencies. This storm activity is, therefore, closely connected with the development of these continuum emission sources. It is shown that the S-component emission in microwave frequencies generally precedes, by several days, the emission of these noise continuum storms of lower frequencies. In order for these storms to develop, the growth of sunspot groups into complex types is very important in addition to the increase of the average magnetic field intensity and area of these groups. After giving a review on the theory of these noise continuum storm emissions, a model is briefly considered to explain the relation of the emissions to the storms.

Models of collective cell spreading with variable cell aspect ratio: a motivation for degenerate diffusion models.

PubMed

Simpson, Matthew J; Baker, Ruth E; McCue, Scott W

2011-02-01

Continuum diffusion models are often used to represent the collective motion of cell populations. Most previous studies have simply used linear diffusion to represent collective cell spreading, while others found that degenerate nonlinear diffusion provides a better match to experimental cell density profiles. In the cell modeling literature there is no guidance available with regard to which approach is more appropriate for representing the spreading of cell populations. Furthermore, there is no knowledge of particular experimental measurements that can be made to distinguish between situations where these two models are appropriate. Here we provide a link between individual-based and continuum models using a multiscale approach in which we analyze the collective motion of a population of interacting agents in a generalized lattice-based exclusion process. For round agents that occupy a single lattice site, we find that the relevant continuum description of the system is a linear diffusion equation, whereas for elongated rod-shaped agents that occupy L adjacent lattice sites we find that the relevant continuum description is connected to the porous media equation (PME). The exponent in the nonlinear diffusivity function is related to the aspect ratio of the agents. Our work provides a physical connection between modeling collective cell spreading and the use of either the linear diffusion equation or the PME to represent cell density profiles. Results suggest that when using continuum models to represent cell population spreading, we should take care to account for variations in the cell aspect ratio because different aspect ratios lead to different continuum models.

Reply to "Comment on 'Hydrodynamics of fractal continuum flow' and 'Map of fluid flow in fractal porous medium into fractal continuum flow'".

PubMed

Balankin, Alexander S; Elizarraraz, Benjamin Espinoza

2013-11-01

The aim of this Reply is to elucidate the difference between the fractal continuum models used in the preceding Comment and the models of fractal continuum flow which were put forward in our previous articles [Phys. Rev. E 85, 025302(R) (2012); 85, 056314 (2012)]. In this way, some drawbacks of the former models are highlighted. Specifically, inconsistencies in the definitions of the fractal derivative, the Jacobian of transformation, the displacement vector, and angular momentum are revealed. The proper forms of the Reynolds' transport theorem and angular momentum principle for the fractal continuum are reaffirmed in a more illustrative manner. Consequently, we emphasize that in the absence of any internal angular momentum, body couples, and couple stresses, the Cauchy stress tensor in the fractal continuum should be symmetric. Furthermore, we stress that the approach based on the Cartesian product measured and used in the preceding Comment cannot be employed to study the path-connected fractals, such as a flow in a fractally permeable medium. Thus, all statements of our previous works remain unchallenged.

Molecular-Level Analysis of Shock-Wave Physics and Derivation of the Hugoniot Relations for Fused Silica

DTIC Science & Technology

2012-06-01

product manufacturing are associated with relatively low costs; and ( c ) ballistic and blast impact survivability of ceramic glasses can be substantially...19a. NAME OF RESPONSIBLE PERSON a. REPORT unclassified b. ABSTRACT unclassified c . THIS PAGE unclassified Standard Form 298 (Rev. 8-98...b) continuum-material approximations (Ref 5–7, 15–18); and ( c ) meso-length scale models based on explicit representation of cracks (Ref 19, 20

Disorder-induced stiffness degradation of highly disordered porous materials

NASA Astrophysics Data System (ADS)

Laubie, Hadrien; Monfared, Siavash; Radjaï, Farhang; Pellenq, Roland; Ulm, Franz-Josef

2017-09-01

The effective mechanical behavior of multiphase solid materials is generally modeled by means of homogenization techniques that account for phase volume fractions and elastic moduli without considering the spatial distribution of the different phases. By means of extensive numerical simulations of randomly generated porous materials using the lattice element method, the role of local textural properties on the effective elastic properties of disordered porous materials is investigated and compared with different continuum micromechanics-based models. It is found that the pronounced disorder-induced stiffness degradation originates from stress concentrations around pore clusters in highly disordered porous materials. We identify a single disorder parameter, φsa, which combines a measure of the spatial disorder of pores (the clustering index, sa) with the pore volume fraction (the porosity, φ) to scale the disorder-induced stiffness degradation. Thus, we conclude that the classical continuum micromechanics models with one spherical pore phase, due to their underlying homogeneity assumption fall short of addressing the clustering effect, unless additional texture information is introduced, e.g. in form of the shift of the percolation threshold with disorder, or other functional relations between volume fractions and spatial disorder; as illustrated herein for a differential scheme model representative of a two-phase (solid-pore) composite model material.

Rational Development of Neutral Aqueous Electrolytes for Zinc-Air Batteries.

PubMed

Clark, Simon; Latz, Arnulf; Horstmann, Birger

2017-12-08

Neutral aqueous electrolytes have been shown to extend both the calendar life and cycling stability of secondary zinc-air batteries (ZABs). Despite this promise, there are currently no modeling studies investigating the performance of neutral ZABs. Traditional continuum models are numerically insufficient to simulate the dynamic behavior of these complex systems because of the rapid, orders-of-magnitude concentration shifts that occur. In this work, we present a novel framework for modeling the cell-level performance of pH-buffered aqueous electrolytes. We apply our model to conduct the first continuum-scale simulation of secondary ZABs using aqueous ZnCl 2 -NH 4 Cl as electrolyte. We first use our model to interpret the results of two recent experimental studies of neutral ZABs, showing that the stability of the pH value is a significant factor in cell performance. We then optimize the composition of the electrolyte and the design of the cell considering factors including pH stability, final discharge product, and overall energy density. Our simulations predict that the effectiveness of the pH buffer is limited by slow mass transport and that chlorine-containing solids may precipitate in addition to ZnO. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Time-Resolved Properties and Global Trends in dMe Flares from Simultaneous Photometry and Spectra

NASA Astrophysics Data System (ADS)

Kowalski, Adam F.

We present a homogeneous survey of near-ultraviolet (NUV) /optical line and continuum emission during twenty M dwarf flares with simultaneous, high cadence photometry and spectra. These data were obtained to study the white-light continuum components to the blue and red of the Balmer jump to break the degeneracy with fitting emission mechanisms to broadband colors and to provide constraints for radiative-hydrodynamic flare models that seek to reproduce the white-light flare emission. The main results from the continuum analysis are the following: 1) the detection of Balmer continuum (in emission) that is present during all flares, with a wide range of relative contribution to the continuum flux in the NUV; 2) a blue continuum at the peak of the photometry that is linear with wavelength from λ = 4000 - 4800Å, matched by the spectral shape of hot, blackbody emission with typical temperatures of 10 000 - 12 000 K; 3) a redder continuum apparent at wavelengths longer than Hβ; this continuum becomes relatively more important to the energy budget during the late gradual phase. The hot blackbody component and redder continuum component (which we call "the conundruum") have been detected in previous UBVR colorimetry studies of flares. With spectra, one can compare the properties and detailed timings of all three components. Using time-resolved spectra during the rise phase of three flares, we calculate the speed of an expanding flare region assuming a simple geometry; the speeds are found to be ~5- 10 km s-1 and 50 - 120 km s -1, which are strikingly consistent with the speeds at which two-ribbon flares develop on the Sun. The main results from the emission line analysis are 1) the presentation of the "time-decrement", a relation between the timescales of the Balmer series; 2) a Neupert-like relation between Ca \\pcy K and the blackbody continuum, and 3) the detection of absorption wings in the Hydrogen Balmer lines during times of peak continuum emission, indicative of hot-star spectra forming during the flare. A byproduct of this study is a new method for deriving absolute fluxes during M dwarf flare observations obtained from narrow-slit spectra or during variable weather conditions. This technique allows us to analyze the spectra and photometry independently of one another, in order to connect the spectral properties to the rise, peak, and decay phases of broadband light curve morphology. We classify the light curve morphology according to an "impulsiveness index" and find that the fast (impulsive) flares have less Balmer continuum at peak emission than the slow (gradual) flares. In the gradual phase, the energy budget of the flare spectrum during almost all flares has a larger contribution from the Hydrogen Balmer component than in the impulsive phase, suggesting that the heating and cooling processes evolve over the course of a flare. We find that, in general, the evolution of the hot blackbody is rapid, and that the blackbody temperature decreases to ~8000 K in the gradual phase. The Balmer continuum evolves more slowly than the blackbody ¨C similar to the higher order Balmer lines but faster than the lower order Balmer lines. The height of the Balmer jump increases during the gradual decay phase. We model the Balmer continuum emission using the RHD F11 model spectrum from Allred et al. (2006), but we discuss several important systematic uncertainties in relating the apparent amount of Balmer continuum to a given RHD beam model. Good fits to the shape of the RHD F11 model spectrum are not obtained at peak times, in contrast to the gradual phase. We model the blackbody component using model hot star atmospheres from Castelli & Kurucz (2004) in order to account for the effects of flux redistribution in the flare atmosphere. This modeling is motivated by observations during a secondary flare in the decay phase of a megaflare, when the newly formed flare spectrum resembled that of Vega with the Balmer continuum and lines in absorption. We model this continuum phenomenologically with the RH code using hot spots placed at high column mass in the M dwarf quiescent atmosphere; a superposition of hot spot models and the RHD model are used to explain the anti-correlation in the apparent amount of Balmer continuum in emission and the U-band light curve. We attempt to reproduce the blackbody component in self-consistent 1D radiative hydrodynamic flare models using the RADYN code. We simulate the flare using a solar-type nonthermal electron beam heating function with a total energy flux of 1012 ergs cm-2 s-1 (F12) for a duration of 5 seconds and a subsequent gradual phase. Although there is a larger amount of NUV backwarming at log mc/(1g cm-2)~0 than in the F11 model, the resulting flare continuum shape is similar to the F11 model spectrum with a larger Balmer jump and a much redder spectral shape than is seen in the observations. We do not find evidence of white-light emitting chromospheric condensations, in contrast to the previous F12 model of Livshits et al. (1981). We discuss future avenues for RHD modeling in order to produce a hot blackbody component, including the treatment of nonthermal protons in M dwarf flares.

Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

NASA Astrophysics Data System (ADS)

Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

2018-04-01

Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

Can nutrient status of four woody plant species be predicted using field spectrometry?

NASA Astrophysics Data System (ADS)

Ferwerda, Jelle G.; Skidmore, Andrew K.

This paper demonstrates the potential of hyperspectral remote sensing to predict the chemical composition (i.e., nitrogen, phosphorous, calcium, potassium, sodium, and magnesium) of three tree species (i.e., willow, mopane and olive) and one shrub species (i.e., heather). Reflectance spectra, derivative spectra and continuum-removed spectra were compared in terms of predictive power. Results showed that the best predictions for nitrogen, phosphorous, and magnesium occur when using derivative spectra, and the best predictions for sodium, potassium, and calcium occur when using continuum-removed data. To test whether a general model for multiple species is also valid for individual species, a bootstrapping routine was applied. Prediction accuracies for the individual species were lower then prediction accuracies obtained for the combined dataset for all except one element/species combination, indicating that indices with high prediction accuracies at the landscape scale are less appropriate to detect the chemical content of individual species.

A short review of relativistic iron lines from stellar-mass black holes

NASA Astrophysics Data System (ADS)

Miller, J. M.

2006-12-01

% In this contribution, I briefly review recent progress in detecting and measuring the properties of relativistic iron lines observed in stellar-mass black hole systems, and the aspects of these lines that are most relevant to studies of similar lines in Seyfert-1 AGN. In particular, the lines observed in stellar-mass black holes are not complicated by complex low-energy absorption or partial-covering of the central engine, and strong lines are largely independent of the model used to fit the underlying broad-band continuum flux. Indeed, relativistic iron lines are the most robust diagnostic of black hole spin that is presently available to observers, with specific advantages over the systematics-plagued disk continuum. If accretion onto stellar-mass black holes simply scales with mass, then the widespread nature of lines in stellar-mass black holes may indicate that lines should be common in Seyfert-1 AGN, though perhaps harder to detect.

A general multiscale framework for the emergent effective elastodynamics of metamaterials

NASA Astrophysics Data System (ADS)

Sridhar, A.; Kouznetsova, V. G.; Geers, M. G. D.

2018-02-01

This paper presents a general multiscale framework towards the computation of the emergent effective elastodynamics of heterogeneous materials, to be applied for the analysis of acoustic metamaterials and phononic crystals. The generality of the framework is exemplified by two key characteristics. First, the underlying formalism relies on the Floquet-Bloch theorem to derive a robust definition of scales and scale separation. Second, unlike most homogenization approaches that rely on a classical volume average, a generalized homogenization operator is defined with respect to a family of particular projection functions. This yields a generalized macro-scale continuum, instead of the classical Cauchy continuum. This enables (in a micromorphic sense) to homogenize the rich dispersive behavior resulting from both Bragg scattering and local resonance. For an arbitrary unit cell, the homogenization projection functions are constructed using the Floquet-Bloch eigenvectors obtained in the desired frequency regime at select high symmetry points, which effectively resolves the emergent phenomena dominating that regime. Furthermore, a generalized Hill-Mandel condition is proposed that ensures power consistency between the homogenized and full-scale model. A high-order spatio-temporal gradient expansion is used to localize the multiscale problem leading to a series of recursive unit cell problems giving the appropriate micro-mechanical corrections. The developed multiscale method is validated against standard numerical Bloch analysis of the dispersion spectra of example unit cells encompassing multiple high-order branches generated by local resonance and/or Bragg scattering.

Testing Envelope Models of Young Stellar Objects with Submillimeter Continuum and Molecular-Line Observations

NASA Astrophysics Data System (ADS)

Hogerheijde, Michiel R.; Sandell, Göran

2000-05-01

Theoretical models of star formation make predictions about the density and velocity structure of the envelopes surrounding isolated, low-mass young stars. This paper tests such models through high-quality submillimeter continuum imaging of four embedded young stellar objects in Taurus and previously obtained molecular-line data. Observations carried out with the Submillimeter Continuum Bolometer Array on the James Clerk Maxwell Telescope at 850 and 450 μm of L1489 IRS, L1535 IRS, L1527 IRS, and TMC 1 reveal ~2000 AU elongated structures embedded in extended envelopes. The density distribution in these envelopes is equally well fitted by a radial power-law of index p=1.0-2.0 or with a collapse model such as that of Shu. This inside-out collapse model predicts 13CO, C18O, HCO+, and H13CO+ line profiles that closely match observed spectra toward three of our four sources. This shows that the inside-out collapse model offers a good description of YSO envelopes, but also that reliable constraints on its parameters require independent measurements of the density and the velocity structure, e.g., through continuum and line observations. For the remaining source, L1489 IRS, we find that a model consisting of a 2000 AU radius, rotating, disklike structure better describes the data. Possibly, this source is in transition between the embedded class I and the optically revealed T Tauri phases. The spectral index of the dust emissivity decreases from β=1.5-2.0 in the extended envelope to 1.0+/-0.2 in the central peaks, indicating grain growth or high optical depth on small scales. The observations of L1527 IRS reveal warm (>~30 K) material outlining, and presumably heated by, its bipolar outflow. This material comprises <~0.2 Msolar, comparable to the amount of swept-up CO but only 10% of the total envelope mass. Two apparently starless cores are found at ~10,000 AU from L1489 IRS and L1535 IRS. They are cold, 10-15 K, contain 0.5-3.0 Msolar, and have flat density distributions characterized by a Gaussian of ~10,000 AU FWHM. The proximity of these cores shows that star formation in truly isolated cores is rare even in Taurus.

The critical boundary RSOS M(3,5) model

NASA Astrophysics Data System (ADS)

El Deeb, O.

2017-12-01

We consider the critical nonunitary minimal model M(3, 5) with integrable boundaries and analyze the patterns of zeros of the eigenvalues of the transfer matrix and then determine the spectrum of the critical theory using the thermodynamic Bethe ansatz ( TBA) equations. Solving the TBA functional equation satisfied by the transfer matrices of the associated A 4 restricted solid-on-solid Forrester-Baxter lattice model in regime III in the continuum scaling limit, we derive the integral TBA equations for all excitations in the ( r, s) = (1, 1) sector and then determine their corresponding energies. We classify the excitations in terms of ( m, n) systems.

Phase-field modelling of ductile fracture: a variational gradient-extended plasticity-damage theory and its micromorphic regularization

PubMed Central

Teichtmeister, S.; Aldakheel, F.

2016-01-01

This work outlines a novel variational-based theory for the phase-field modelling of ductile fracture in elastic–plastic solids undergoing large strains. The phase-field approach regularizes sharp crack surfaces within a pure continuum setting by a specific gradient damage modelling. It is linked to a formulation of gradient plasticity at finite strains. The framework includes two independent length scales which regularize both the plastic response as well as the crack discontinuities. This ensures that the damage zones of ductile fracture are inside of plastic zones, and guarantees on the computational side a mesh objectivity in post-critical ranges. PMID:27002069

Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide

NASA Astrophysics Data System (ADS)

Benedetti, Ivano; Nguyen, Hoang; Soler-Crespo, Rafael A.; Gao, Wei; Mao, Lily; Ghasemi, Arman; Wen, Jianguo; Nguyen, SonBinh; Espinosa, Horacio D.

2018-03-01

Novel 2D materials, e.g., graphene oxide (GO), are attractive building blocks in the design of advanced materials due to their reactive chemistry, which can enhance interfacial interactions while providing good in-plane mechanical properties. Recent studies have hypothesized that the randomly distributed two-phase microstructure of GO, which arises due to its oxidized chemistry, leads to differences in nano- vs meso-scale mechanical responses. However, this effect has not been carefully studied using molecular dynamics due to computational limitations. Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO nano-flakes, is establish for capturing the effect of oxidation patterns on the material mechanical properties. GO is idealized as a continuum heterogeneous two-phase material, where the mechanical response of each phase, graphitic and oxidized, is informed from DFTB simulations. A finite element implementation of the model is validated via MD simulations and then used to investigate the existence of GO representative volume elements (RVE). We find that for the studied GO, an RVE behavior arises for monolayer sizes in excess to 40 nm. Moreover, we reveal that the response of monolayers with two main different functional chemistries, epoxide-rich and hydroxyl-rich, present distinct differences in mechanical behavior. In addition, we explored the role of defect density in GO, and validate the applicability of the model to larger length scales by predicting membrane deflection behavior, in close agreement with previous experimental and theoretical observations. As such the work presents a reduced order modeling framework applicable in the study of mechanical properties and deformation mechanisms in 2D multiphase materials.

Constraints on the optical polarization source in the luminous non-blazar quasar 3C 323.1 (PG 1545+210) from the photometric and polarimetric variability

NASA Astrophysics Data System (ADS)

Kokubo, Mitsuru

2017-05-01

We examine the optical photometric and polarimetric variability of the luminous type 1 non-blazar quasar 3C 323.1 (PG 1545+210). Two optical spectropolarimetric measurements taken during the periods 1996-1998 and 2003 combined with a V-band imaging-polarimetric measurement taken in 2002 reveal that (1) as noted in the literature, the polarization of 3C 323.1 is confined only to the continuum emission, I.e. the emission from the broad-line region is unpolarized; (2) the polarized flux spectra show evidence of a time-variable broad absorption feature in the wavelength range of the Balmer continuum and other recombination lines; (3) weak variability in the polarization position angle (PA) of ˜4°over a time-scale of 4-6 yr is observed and (4) the V-band total flux and the polarized flux show highly correlated variability over a time-scale of 1 yr. Taking the above-mentioned photometric and polarimetric variability properties and the results from previous studies into consideration, we propose a geometrical model for the polarization source in 3C 323.1, in which an equatorial absorbing region and an axi-asymmetric equatorial electron-scattering region are assumed to be located between the accretion disc and the broad-line region. The scattering/absorbing regions can perhaps be attributed to the accretion disc wind or flared disc surface, but further polarimetric monitoring observations for 3C 323.1 and other quasars with continuum-confined polarization are needed to probe the true physical origins of these regions.

Simulation of Hydraulic and Natural Fracture Interaction Using a Coupled DFN-DEM Model

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

Zhou, J.; Huang, H.; Deo, M.

2016-03-01

The presence of natural fractures will usually result in a complex fracture network due to the interactions between hydraulic and natural fracture. The reactivation of natural fractures can generally provide additional flow paths from formation to wellbore which play a crucial role in improving the hydrocarbon recovery in these ultra-low permeability reservoir. Thus, accurate description of the geometry of discrete fractures and bedding is highly desired for accurate flow and production predictions. Compared to conventional continuum models that implicitly represent the discrete feature, Discrete Fracture Network (DFN) models could realistically model the connectivity of discontinuities at both reservoir scale andmore » well scale. In this work, a new hybrid numerical model that couples Discrete Fracture Network (DFN) and Dual-Lattice Discrete Element Method (DL-DEM) is proposed to investigate the interaction between hydraulic fracture and natural fractures. Based on the proposed model, the effects of natural fracture orientation, density and injection properties on hydraulic-natural fractures interaction are investigated.« less

Simulation of Hydraulic and Natural Fracture Interaction Using a Coupled DFN-DEM Model

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

J. Zhou; H. Huang; M. Deo

The presence of natural fractures will usually result in a complex fracture network due to the interactions between hydraulic and natural fracture. The reactivation of natural fractures can generally provide additional flow paths from formation to wellbore which play a crucial role in improving the hydrocarbon recovery in these ultra-low permeability reservoir. Thus, accurate description of the geometry of discrete fractures and bedding is highly desired for accurate flow and production predictions. Compared to conventional continuum models that implicitly represent the discrete feature, Discrete Fracture Network (DFN) models could realistically model the connectivity of discontinuities at both reservoir scale andmore » well scale. In this work, a new hybrid numerical model that couples Discrete Fracture Network (DFN) and Dual-Lattice Discrete Element Method (DL-DEM) is proposed to investigate the interaction between hydraulic fracture and natural fractures. Based on the proposed model, the effects of natural fracture orientation, density and injection properties on hydraulic-natural fractures interaction are investigated.« less

Microfluidics: Science and Engineering at the Edge of the Continuum

NASA Astrophysics Data System (ADS)

Breuer, Kenny

2002-11-01

The widespread growth of microengineering and the development of a new generation of micron- and nanometer scale diagnostic techniques has focussed much recent attention on the mechanics of fluids at the micron and sub-micron scale. Challenges with both scientific and engineering relevance have been raised by this activity, ranging from the prediction of viscous damping and lubrication effects in MEMS to the design of microengines to the understanding of bacterial propulsion. Identifying and addressing these challenges form the basis of this talk. >From a scientific perspective, a question that refuses to die is that of the applicability of the continuum hypothesis, and the possible existence of new physical phenomena only observable in small systems. To be brief, the reports of the demise of the Navier-Stokes equations are greatly exaggerated and to illustrate this we will review the more recent work on near-continuum fluid mechanics in micron and sub-micron scale devices with an emphasis on our own experiments on the breakdown of the continuum description in both gaseous and liquid flows. From an engineering perspective, the tight coupling between fluids, structures and manufacturing result in flows characterized by unfamiliar parameter regimes and unconventional geometries. We will look at several examples of such microfluidic engineering, drawn from MEMS (inertial instruments, microengines) and biology (bacterial propulsion) that illustrate the the unique design challenges that we encounter in microfluidic devices and the solutions (and lack of solutions) to these problems.

Physico-chemo-mechanical coupling mechanisms in soil behavior

NASA Astrophysics Data System (ADS)

Hu, Liangbo

Many processes in geomechanics or geotechnical/geomechanical system engineering involve phenomena that are physical and/or chemical in nature, the understanding of which is crucial to modeling the mechanical responses of soils to various loads. Such physico-chemo-mechanical coupling mechanisms are prevalent in two different types of geomechanical processes studied in this dissertation: long-term soil/sediments compaction & desiccation cracking. Most commonly the underlying physical and chemical phenomena are explained, formulated and quantified at microscopic level. In addition to the necessity of capturing the coupling mechanisms, another common thread that emerges in formulating their respective mathematical model is the necessity of linking phenomena occurring at different scales with a theory to be formulated at a macroscopic continuum level. Part I of this dissertation is focused on the subject of long-term compaction behavior of soils and sediments. The interest in this subject arises from the need to evaluate reservoir compaction and land subsidence that may result from oil/gas extraction in petroleum engineering. First, a damage-enhanced reactive chemo-plasticity model is developed to simulate creep of saturated geomaterials, a long-term strain developed at constant stress. Both open and closed systems are studied. The deformation at a constant load in a closed system exhibits most of the characteristics of the classical creep. Primary, secondary and tertiary creep can be interpreted in terms of dominant mechanisms in each phase, emphasizing the role of the rates of dissolution and precipitation, variable reaction areas and chemical softening intensity. The rest of Part I is devoted to the study of soil aging, an effect of a localized mineral dissolution related creep strain and subsequent material stiffening. A three-scale mathematical model is developed to numerically simulate the scenarios proposed based on macroscopic experiments and geochemical evidence. These scale are: micro-scale for intra-grain dissolution, meso-scale for processes within grain assembly and macro-scale of a granular continuum. This model makes it possible to predict the porosity evolution starting from a very simple grain assembly under different pressures at the rneso-scale and evaluate the evolution of the stiffness as a function of the aging duration and the associated stress at the macro-scale. The results are qualitative but reproduce well the main phenomena and tendencies. Subsequently, this model is further examined to study the feedback mechanisms in multi-scale phenomena of sediment compaction and their role in chemo-hydro-geomechanical modeling. Part II of this dissertation deals with desiccation cracking of soils. Presence of cracks is a major cause for the deteriorated and compromised engineering properties of soils in earth works, such as dramatical increase in permeability or decrease of strength. Desiccation cracking is first addressed in an experimental study of shrinkage and cracking of a soil slab with water removed by isothermal drying. This study is followed by a numerical simulation of a solid phase continuum based on hygro-elastic theory. The experiments confirm that a substantial part of shrinkage occurs in the saturated phase and the kinematic boundary constraints play the crucial role in generating tensile stress and eventually cracks. Subsequently a novel experimental parametric study is performed using different liquids for the pore fluids in our experiment to further investigate the role of solid-fluid-gas interaction. Biot's theory is employed to perform a numerical parametric study. The amount of shrinkage depends mainly on the soil compressibility, on the other hand, the rate of fluid removal and rate of shrinkage are found to be controlled by evaporative and permeability properties. Additionally, microscopic experimental and phenomenological study is also performed to link the engineering properties and macroscopic variables to the phenomena occurring at the pore scale. Mercury Intrusion Porosimetry (MIP) technique is used to reveal the evolution of the pore sizes. The large pores are found to be mainly responsible for the shrinking deformation. A microscopic model is developed to simulate the possible scenarios during the entire desaturated phase. A possible quantitative comparison with MIP results and macroscopic experiments is made with using the averaging method to upscale the variables obtained at the micro-scale. The main characteristics of shrinkage behavior observed in macroscopic experiments are generally reproduced.

Multiscale volatility duration characteristics on financial multi-continuum percolation dynamics

NASA Astrophysics Data System (ADS)

Wang, Min; Wang, Jun

A random stock price model based on the multi-continuum percolation system is developed to investigate the nonlinear dynamics of stock price volatility duration, in an attempt to explain various statistical facts found in financial data, and have a deeper understanding of mechanisms in the financial market. The continuum percolation system is usually referred to be a random coverage process or a Boolean model, it is a member of a class of statistical physics systems. In this paper, the multi-continuum percolation (with different values of radius) is employed to model and reproduce the dispersal of information among the investors. To testify the rationality of the proposed model, the nonlinear analyses of return volatility duration series are preformed by multifractal detrending moving average analysis and Zipf analysis. The comparison empirical results indicate the similar nonlinear behaviors for the proposed model and the actual Chinese stock market.

Quantum spin chains with multiple dynamics

NASA Astrophysics Data System (ADS)

Chen, Xiao; Fradkin, Eduardo; Witczak-Krempa, William

2017-11-01

Many-body systems with multiple emergent time scales arise in various contexts, including classical critical systems, correlated quantum materials, and ultracold atoms. We investigate such nontrivial quantum dynamics in a different setting: a spin-1 bilinear-biquadratic chain. It has a solvable entangled ground state, but a gapless excitation spectrum that is poorly understood. By using large-scale density matrix renormalization group simulations, we find that the lowest excitations have a dynamical exponent z that varies from 2 to 3.2 as we vary a coupling in the Hamiltonian. We find an additional gapless mode with a continuously varying exponent 2 ≤z <2.7 , which establishes the presence of multiple dynamics. In order to explain these striking properties, we construct a continuum wave function for the ground state, which correctly describes the correlations and entanglement properties. We also give a continuum parent Hamiltonian, but show that additional ingredients are needed to capture the excitations of the chain. By using an exact mapping to the nonequilibrium dynamics of a classical spin chain, we find that the large dynamical exponent is due to subdiffusive spin motion. Finally, we discuss the connections to other spin chains and to a family of quantum critical models in two dimensions.

Simulating faults and plate boundaries with a transversely isotropic plasticity model

NASA Astrophysics Data System (ADS)

Sharples, W.; Moresi, L. N.; Velic, M.; Jadamec, M. A.; May, D. A.

2016-03-01

In mantle convection simulations, dynamically evolving plate boundaries have, for the most part, been represented using an visco-plastic flow law. These systems develop fine-scale, localized, weak shear band structures which are reminiscent of faults but it is a significant challenge to resolve the large- and the emergent, small-scale-behavior. We address this issue of resolution by taking into account the observation that a rock element with embedded, planar, failure surfaces responds as a non-linear, transversely isotropic material with a weak orientation defined by the plane of the failure surface. This approach partly accounts for the large-scale behavior of fine-scale systems of shear bands which we are not in a position to resolve explicitly. We evaluate the capacity of this continuum approach to model plate boundaries, specifically in the context of subduction models where the plate boundary interface has often been represented as a planar discontinuity. We show that the inclusion of the transversely isotropic plasticity model for the plate boundary promotes asymmetric subduction from initiation. A realistic evolution of the plate boundary interface and associated stresses is crucial to understanding inter-plate coupling, convergent margin driven topography, and earthquakes.

Similarity and scale in catchment storm response

NASA Technical Reports Server (NTRS)

Wood, Eric F.; Sivapalan, Murugesu; Beven, Keith

1993-01-01

Until recently, very little progress had been made in understanding the relationship between small-scale variability of topography, soil, and rainfalls and the storm response seen at the catchment scale. The work reviewed here represents the first attempt at a systematic theoretical framework for such understanding in the context of surface runoff generation by different processes. The parameterization of hydrological processes over a range of scales is examined, and the concept of the 'representative elementary area' (REA) is introduced. The REA is a fundamental scale for catchment modeling at which continuum assumptions can be applied for the spatially variable controls and parameters, and spatial patterns no longer have to be considered explicitly. The investigation of scale leads into the concept of hydrologic similarity in which the effects of the environmental controls on runoff generation and flood frequency response be investigated independently of catchment scale. The paper reviews the authors' initial results and hopefully will motivate others to also investigate the issues of hydrologic scale and similarity.

Spectral Variations of T Tauri stars

NASA Astrophysics Data System (ADS)

Guenther, E.

1994-02-01

Although it can now be taken for granted that T Tauri stars accrete matter from circumstellar disks, the way in which the matter is ultimately accreted by the star is still under discussion. Boundary layer models, as well as models of magnetic accretion are considered. Since the very inner part of the disk, the star, and the boundary layer or the accretion shock radiate mainly in the optical, it is necessary to investigate this wavelength region. Optical spectra of classical T Tauri stars consist of emission lines superimposed on a late-type photospheric spectrum, but the photospheric lines in T Tauri stars are much weaker than the lines of main sequence stars of the same spectral type. This is generally attributed to the presence of an additional continuum which veils the photospheric spectrum of the star, which may be be the emission of the boundary layer, or the emission of the immediate vicinity of an accretion shock. The aim of this work is to give additional information on the nature of the region that emits the veiling continuum by investigating the correlations between the veiling and line fluxes in time serieses of T Tauri stars. For this work a time series of 27, 117, and 89 spectra of BM And, DI Cep and DG Tau, were taken in 9, 13, and 12 nights, using the Echellette-Spectrograph of the 2.2m telescope on Calar Alto, Spain. These T Tauri stars were selected because of their different of levels of activity. The spectra cover the whole region between 3200Å and 11000Å with a resolution of about Δ λ λ = 3000. Using 32 template stars the spectral types of the stars were determined, which is found to remain unchanged during the whole time series. The wavelengths of all photospheric lines are in agreement with a single doppler shift (+/- 6 km/s), which is taken as the systemic velocity. It is thus assumed that the low excitation lines are indeed the photospheric lines of the star and the veiling is an additional continuum source. The spectrum of the veiling continuum is determined by subtracting a flux calibrated, scaled template spectrum from the flux calibrated, deredened T Taui star spectrum. The spectra of the veiling continuum exhibit a strong, variable Balmer Jump, but no Pashen Jump is seen. Hα is the only emission line in the spectrum of BM And, all other Balmer lines and the lines of He I appear in absorption, and are redshifted by at least 100 km/s. While the correlation between Hα and the veiling continuum is high, the correlation between all redshifted absorption lines and the veiling continuum is very low. From a comparison of observed and computed profiles of He I it is concluded that this line might form close to an accretion shock, and so should the higher Balmer. Since no redshifted absorption component is seen in Hα, the emission component must be optically thick, and should then be formed at a larger distance from the star than the redshifted absorption components, and hence the veiling continuum. The observations of BM And clearly show that the magnetic model is valid in this case, but the veiling continuum is not the emission of the accretion shock itself. DG Tau and DI Cep show the same kind of behavior. All emission lines have correlation factors between about 0.3 and 0.8. The highest correlations are found in the Balmer lines and low excitation Fe I and Fe II lines. There are no delay effects between the lines, all lines reach their maxima and minima at the same time. From the large Balmer decrement, and calculation of the Balmer lines and the veiling continuum in a simple slab model, it is concluded that the emitting region that is responsible for the emission lines and the veiling continuum has a temperature of 10000 K, and a density of 3**1018m-3 or less. In the slab geometry this corresponds to an emitting region which is at least 10000 km (≅ 0.01 R*) thick. It can thus be concluded that the region emitting the veiling continuum is relatively large and thin.

The Center for Epidemiologic Studies-Depression (CES-D) scale measures a continuum from well-being to depression: Testing two key predictions of positive clinical psychology.

PubMed

Siddaway, Andy P; Wood, Alex M; Taylor, Peter J

2017-04-15

Two core but untested predictions of Positive Clinical Psychology (PCP) are that (1) Many psychiatric problems can be understood as one end of bipolar continua with well-being, and (2) that reducing psychiatric symptoms will provide an equal (near linear) decrease in risk for several other psychiatric variables, irrespective of position on continua. We test these predictions in relation to a purported well-being/depression continuum, as measured by the Center for Epidemiologic Studies-Depression (CES-D), a popular measure of depressive experiences in research and clinical practice. A large (N=4138), diverse sample completed the CES-D, which contains a mixture of negatively worded and positively worded items (e.g., "I felt sad," "I enjoyed life"). The latter are conventionally reverse scored to compute a total score. We first examined whether purportedly separate well-being and depression CES-D factors can be reconceptualised as a bipolar well-being/depression continuum. We then characterised the (linear or nonlinear) form of the relationship between this continuum and other psychiatric variables. Both predictions were supported. When controlling for shared method bias amongst positively worded items, a single factor well-being/depression continuum underlies the CES-D. Baseline levels on this continuum are found to have near linear relationships with changes in anxiety symptoms, aggression, and substance misuse over time, demonstrating that moving from depression to well-being on the CES-D provides an equal decrease in risk for several other psychological problems irrespective of position on the continuum. The CES-D does not measure well-being as comprehensively as established scales of well-being. Results support calls for mental health services to jointly focus on increasing well-being and reducing distress, and point to the value of early intervention and instilling resilience in order to prevent people moving away from high levels of well-being. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Bipotential continuum models for granular mechanics

NASA Astrophysics Data System (ADS)

Goddard, Joe

2014-03-01

Most currently popular continuum models for granular media are special cases of a generalized Maxwell fluid model, which describes the evolution of stress and internal variables such as granular particle fraction and fabric,in terms of imposed strain rate. It is shown how such models can be obtained from two scalar potentials, a standard elastic free energy and a ``dissipation potential'' given rigorously by the mathematical theory of Edelen. This allows for a relatively easy derivation of properly invariant continuum models for granular media and fluid-particle suspensions within a thermodynamically consistent framework. The resulting continuum models encompass all the prominent regimes of granular flow, ranging from the quasi-static to rapidly sheared, and are readily extended to include higher-gradient or Cosserat effects. Models involving stress diffusion, such as that proposed recently by Kamrin and Koval (PRL 108 178301), provide an alternative approach that is mentioned in passing. This paper provides a brief overview of a forthcoming review articles by the speaker (The Princeton Companion to Applied Mathematics, and Appl. Mech. Rev.,in the press, 2013).

Improvements in continuum modeling for biomolecular systems

NASA Astrophysics Data System (ADS)

Yu, Qiao; Ben-Zhuo, Lu

2016-01-01

Modeling of biomolecular systems plays an essential role in understanding biological processes, such as ionic flow across channels, protein modification or interaction, and cell signaling. The continuum model described by the Poisson- Boltzmann (PB)/Poisson-Nernst-Planck (PNP) equations has made great contributions towards simulation of these processes. However, the model has shortcomings in its commonly used form and cannot capture (or cannot accurately capture) some important physical properties of the biological systems. Considerable efforts have been made to improve the continuum model to account for discrete particle interactions and to make progress in numerical methods to provide accurate and efficient simulations. This review will summarize recent main improvements in continuum modeling for biomolecular systems, with focus on the size-modified models, the coupling of the classical density functional theory and the PNP equations, the coupling of polar and nonpolar interactions, and numerical progress. Project supported by the National Natural Science Foundation of China (Grant No. 91230106) and the Chinese Academy of Sciences Program for Cross & Cooperative Team of the Science & Technology Innovation.

Evaluating the fidelity of CMIP5 models in producing large-scale meteorological patterns over the Northwestern United States

NASA Astrophysics Data System (ADS)

Lintner, B. R.; Loikith, P. C.; Pike, M.; Aragon, C.

2017-12-01

Climate change information is increasingly required at impact-relevant scales. However, most state-of-the-art climate models are not of sufficiently high spatial resolution to resolve features explicitly at such scales. This challenge is particularly acute in regions of complex topography, such as the Pacific Northwest of the United States. To address this scale mismatch problem, we consider large-scale meteorological patterns (LSMPs), which can be resolved by climate models and associated with the occurrence of local scale climate and climate extremes. In prior work, using self-organizing maps (SOMs), we computed LSMPs over the northwestern United States (NWUS) from daily reanalysis circulation fields and further related these to the occurrence of observed extreme temperatures and precipitation: SOMs were used to group LSMPs into 12 nodes or clusters spanning the continuum of synoptic variability over the regions. Here this observational foundation is utilized as an evaluation target for a suite of global climate models from the Fifth Phase of the Coupled Model Intercomparison Project (CMIP5). Evaluation is performed in two primary ways. First, daily model circulation fields are assigned to one of the 12 reanalysis nodes based on minimization of the mean square error. From this, a bulk model skill score is computed measuring the similarity between the model and reanalysis nodes. Next, SOMs are applied directly to the model output and compared to the nodes obtained from reanalysis. Results reveal that many of the models have LSMPs analogous to the reanalysis, suggesting that the models reasonably capture observed daily synoptic states.

A note on the discrete approach for generalized continuum models

NASA Astrophysics Data System (ADS)

Kalampakas, Antonios; Aifantis, Elias C.

2014-12-01

Generalized continuum theories for materials and processes have been introduced in order to account in a phenomenological manner for microstructural effects. Their drawback mainly rests in the determination of the extra phenomenological coefficients through experiments and simulations. It is shown here that a graphical representation of the local topology describing deformation models can be used to deduce restrictions on the phenomenological coefficients of the gradient elasticity continuum theories.

Induced seismicity in a salt mine environment evaluated by a coupled continuum-discrete modelling.

NASA Astrophysics Data System (ADS)

Mercerat, E.; Souley, M.; Driad, L.; Bernard, P.

2005-12-01

Within the framework of a research project launched to assess the feasibility of seismic monitoring of underground growing cavities, this specific work focus on two main complementary axis: the validation of seismic monitoring techniques in salt mine environments, and the numerical modelling of deformation and failure mechanisms with their associated acoustic emissions, the induced microseismicity. The underground cavity under monitoring is located at Cerville (Lorraine, France) within a salt layer 180 m deep and it presents a rather regular cylindrical shape of 100 m diameter. Typically, the overburden is characterized by the presence of two competent layers with elasto-brittle behaviour and located 50 m above the salt layer. When the salt exploitation restarts, the cavity will progressively grow causing irreversible damage of the upper layers until its final collapse at a time scale of the order of one year. Numerical modelling of such a complex process requires a large scale model which takes into account both the growing cavity within the salt layer and the mechanical behaviour of the overburden where high deformation and fracturing is expected. To keep the elasto-brittle behaviour of the competent layers where most seismic damage is expected, we use the PFC code (Itasca Cons). To approach the other layers (mainly composed of marls and salt) which present more ductile and/or viscoplastic behaviour, a continuum approach based on the FLAC code (Itasca Cons) is employed. Numerous calibration process were needed to estimate the microproperties used in PFC to reproduce the macroscopic behaviour from laboratory tests performed on samples extracted from the competent layers. As long as the size of the PFC inclusion representing the brittle material is much higher than the core sample sizes, the scale effect of microproperties is examined. The next stage is to perform calculations on the basis of previous macroscopic and microproperties calibration results, and compare them with the observed microseismicity in the rock mass.

A continuum thermo-inelastic model for damage and healing in self-healing glass materials

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

Xu, Wei; Sun, Xin; Koeppel, Brian J.

Self-healing glass, a recent advancement in the class of smart sealing materials, has attracted great attention from both research and industrial communities because of its unique capability of repairing itself at elevated temperatures. However, further development and optimization of this material rely on a more fundamental and thorough understanding of its essential thermo-mechanical response characteristics, which is also pivotal in predicting the coupling and interactions between the nonlinear stress and temperature dependent damage and healing behaviors. In the current study, a continuum three-dimensional thermo-inelastic damage-healing constitutive framework has been developed for the compliant self-healing glass material. The important feature ofmore » the present model is that various phenomena governing the mechanical degradation and recovery process, i.e. the nucleation, growth, and healing of the cracks and pores, are described with distinct mechanism-driven kinetics, where the healing constitutive relations are propagated from lower-length scale simulations. The proposed formulations are implemented into finite element analyses and the effects of various loading conditions and material properties on the material’s mechanical resistance are investigated.« less

A Multiscale Model for Virus Capsid Dynamics

PubMed Central

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

2010-01-01

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

Simulation of Bacillus subtilis biofilm growth on agar plate by diffusion-reaction based continuum model

NASA Astrophysics Data System (ADS)

Zhang, Xianlong; Wang, Xiaoling; Nie, Kai; Li, Mingpeng; Sun, Qingping

2016-08-01

Various species of bacteria form highly organized spatially-structured aggregates known as biofilms. To understand how microenvironments impact biofilm growth dynamics, we propose a diffusion-reaction continuum model to simulate the formation of Bacillus subtilis biofilm on an agar plate. The extended finite element method combined with level set method are employed to perform the simulation, numerical results show the quantitative relationship between colony morphologies and nutrient depletion over time. Considering that the production of polysaccharide in wild-type cells may enhance biofilm spreading on the agar plate, we inoculate mutant colony incapable of producing polysaccharide to verify our results. Predictions of the glutamate source biofilm’s shape parameters agree with the experimental mutant colony better than that of glycerol source biofilm, suggesting that glutamate is rate limiting nutrient for Bacillus subtilis biofilm growth on agar plate, and the diffusion-limited is a better description to the experiment. In addition, we find that the diffusion time scale is of the same magnitude as growth process, and the common-employed quasi-steady approximation is not applicable here.

Simulation of Bacillus subtilis biofilm growth on agar plate by diffusion-reaction based continuum model.

PubMed

Zhang, Xianlong; Wang, Xiaoling; Nie, Kai; Li, Mingpeng; Sun, Qingping

2016-07-19

Various species of bacteria form highly organized spatially-structured aggregates known as biofilms. To understand how microenvironments impact biofilm growth dynamics, we propose a diffusion-reaction continuum model to simulate the formation of Bacillus subtilis biofilm on an agar plate. The extended finite element method combined with level set method are employed to perform the simulation, numerical results show the quantitative relationship between colony morphologies and nutrient depletion over time. Considering that the production of polysaccharide in wild-type cells may enhance biofilm spreading on the agar plate, we inoculate mutant colony incapable of producing polysaccharide to verify our results. Predictions of the glutamate source biofilm's shape parameters agree with the experimental mutant colony better than that of glycerol source biofilm, suggesting that glutamate is rate limiting nutrient for Bacillus subtilis biofilm growth on agar plate, and the diffusion-limited is a better description to the experiment. In addition, we find that the diffusion time scale is of the same magnitude as growth process, and the common-employed quasi-steady approximation is not applicable here.

Interrelation of creep and relaxation: a modeling approach for ligaments.

PubMed

Lakes, R S; Vanderby, R

1999-12-01

Experimental data (Thornton et al., 1997) show that relaxation proceeds more rapidly (a greater slope on a log-log scale) than creep in ligament, a fact not explained by linear viscoelasticity. An interrelation between creep and relaxation is therefore developed for ligaments based on a single-integral nonlinear superposition model. This interrelation differs from the convolution relation obtained by Laplace transforms for linear materials. We demonstrate via continuum concepts of nonlinear viscoelasticity that such a difference in rate between creep and relaxation phenomenologically occurs when the nonlinearity is of a strain-stiffening type, i.e., the stress-strain curve is concave up as observed in ligament. We also show that it is inconsistent to assume a Fung-type constitutive law (Fung, 1972) for both creep and relaxation. Using the published data of Thornton et al. (1997), the nonlinear interrelation developed herein predicts creep behavior from relaxation data well (R > or = 0.998). Although data are limited and the causal mechanisms associated with viscoelastic tissue behavior are complex, continuum concepts demonstrated here appear capable of interrelating creep and relaxation with fidelity.

Peridynamics with LAMMPS : a user guide.

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

Lehoucq, Richard B.; Silling, Stewart Andrew; Seleson, Pablo

Peridynamics is a nonlocal extension of classical continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamics model. This document provides a brief overview of the peridynamic model of a continuum, then discusses how the peridynamic model is discretized within LAMMPS. An example problem is also included.

Geometrical influence of a deposited particle on the performance of bridged carbon nanotube-based mass detectors

NASA Astrophysics Data System (ADS)

Ali-Akbari, H. R.; Ceballes, S.; Abdelkefi, A.

2017-10-01

A nonlocal continuum-based model is derived to simulate the dynamic behavior of bridged carbon nanotube-based nano-scale mass detectors. The carbon nanotube (CNT) is modeled as an elastic Euler-Bernoulli beam considering von-Kármán type geometric nonlinearity. In order to achieve better accuracy in characterization of the CNTs, the geometrical properties of an attached nano-scale particle are introduced into the model by its moment of inertia with respect to the central axis of the beam. The inter-atomic long-range interactions within the structure of the CNT are incorporated into the model using Eringen's nonlocal elastic field theory. In this model, the mass can be deposited along an arbitrary length of the CNT. After deriving the full nonlinear equations of motion, the natural frequencies and corresponding mode shapes are extracted based on a linear eigenvalue problem analysis. The results show that the geometry of the attached particle has a significant impact on the dynamic behavior of the CNT-based mechanical resonator, especially, for those with small aspect ratios. The developed model and analysis are beneficial for nano-scale mass identification when a CNT-based mechanical resonator is utilized as a small-scale bio-mass sensor and the deposited particles are those, such as proteins, enzymes, cancer cells, DNA and other nano-scale biological objects with different and complex shapes.

A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

PubMed

Smith, E R; Müller, E A; Craster, R V; Matar, O K

2016-12-06

Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.

Numerical study of multiscale compaction-initiated detonation

NASA Astrophysics Data System (ADS)

Gambino, J. R.; Schwendeman, D. W.; Kapila, A. K.

2018-02-01

A multiscale model of heterogeneous condensed-phase explosives is examined computationally to determine the course of transient events following the application of a piston-driven stimulus. The model is a modified version of that introduced by Gonthier (Combust Sci Technol 175(9):1679-1709, 2003. https://doi.org/10.1080/00102200302373) in which the explosive is treated as a porous, compacting medium at the macro-scale and a collection of closely packed spherical grains capable of undergoing reaction and diffusive heat transfer at the meso-scale. A separate continuum description is ascribed to each scale, and the two scales are coupled together in an energetically consistent manner. Following piston-induced compaction, localized energy deposition at the sites of intergranular contact creates hot spots where reaction begins preferentially. Reaction progress at the macro-scale is determined by the spatial average of that at the grain scale. A parametric study shows that combustion at the macro-scale produces an unsteady detonation with a cyclical character, in which the lead shock loses strength and is overtaken by a stronger secondary shock generated in the partially reacted material behind it. The secondary shock in turn becomes the new lead shock and the process repeats itself.

Outdoor Program Models: Placing Cooperative Adventure and Adventure Education Models on the Continuum.

ERIC Educational Resources Information Center

Guthrie, Steven P.

In two articles on outdoor programming models, Watters distinguished four models on a continuum ranging from the common adventure model, with minimal organizational structure and leadership control, to the guide service model, in which leaders are autocratic and trips are highly structured. Club programs and instructional programs were in between,…

Simulation and theory of spontaneous TAE frequency sweeping

NASA Astrophysics Data System (ADS)

Wang, Ge; Berk, H. L.

2012-09-01

A simulation model, based on the linear tip model of Rosenbluth, Berk and Van Dam (RBV), is developed to study frequency sweeping of toroidal Alfvén eigenmodes (TAEs). The time response of the background wave in the RBV model is given by a Volterra integral equation. This model captures the properties of TAE waves both in the gap and in the continuum. The simulation shows that phase space structures form spontaneously at frequencies close to the linearly predicted frequency, due to resonant particle-wave interactions and background dissipation. The frequency sweeping signals are found to chirp towards the upper and lower continua. However, the chirping signals penetrate only the lower continuum, whereupon the frequency chirps and mode amplitude increases in synchronism to produce an explosive solution. An adiabatic theory describing the evolution of a chirping signal is developed which replicates the chirping dynamics of the simulation in the lower continuum. This theory predicts that a decaying chirping signal will terminate at the upper continuum though in the numerical simulation the hole disintegrates before the upper continuum is reached.

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

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

Ogilvie, M.C.

1981-10-15

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

Modeling of Continuum Manipulators Using Pythagorean Hodograph Curves.

PubMed

Singh, Inderjeet; Amara, Yacine; Melingui, Achille; Mani Pathak, Pushparaj; Merzouki, Rochdi

2018-05-10

Research on continuum manipulators is increasingly developing in the context of bionic robotics because of their many advantages over conventional rigid manipulators. Due to their soft structure, they have inherent flexibility, which makes it a huge challenge to control them with high performances. Before elaborating a control strategy of such robots, it is essential to reconstruct first the behavior of the robot through development of an approximate behavioral model. This can be kinematic or dynamic depending on the conditions of operation of the robot itself. Kinematically, two types of modeling methods exist to describe the robot behavior; quantitative methods describe a model-based method, and qualitative methods describe a learning-based method. In kinematic modeling of continuum manipulator, the assumption of constant curvature is often considered to simplify the model formulation. In this work, a quantitative modeling method is proposed, based on the Pythagorean hodograph (PH) curves. The aim is to obtain a three-dimensional reconstruction of the shape of the continuum manipulator with variable curvature, allowing the calculation of its inverse kinematic model (IKM). It is noticed that the performances of the PH-based kinematic modeling of continuum manipulators are considerable regarding position accuracy, shape reconstruction, and time/cost of the model calculation, than other kinematic modeling methods, for two cases: free load manipulation and variable load manipulation. This modeling method is applied to the compact bionic handling assistant (CBHA) manipulator for validation. The results are compared with other IKMs developed in case of CBHA manipulator.

Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes.

PubMed Central

Ashbaugh, H S; Kaler, E W; Paulaitis, M E

1998-01-01

We consider whether the continuum model of hydration optimized to reproduce vacuum-to-water transfer free energies simultaneously describes the hydration free energy contributions to conformational equilibria of the same solutes in water. To this end, transfer and conformational free energies of idealized hydrophobic and amphiphilic solutes in water are calculated from explicit water simulations and compared to continuum model predictions. As benchmark hydrophobic solutes, we examine the hydration of linear alkanes from methane through hexane. Amphiphilic solutes were created by adding a charge of +/-1e to a terminal methyl group of butane. We find that phenomenological continuum parameters fit to transfer free energies are significantly different from those fit to conformational free energies of our model solutes. This difference is attributed to continuum model parameters that depend on solute conformation in water, and leads to effective values for the free energy/surface area coefficient and Born radii that best describe conformational equilibrium. In light of these results, we believe that continuum models of hydration optimized to fit transfer free energies do not accurately capture the balance between hydrophobic and electrostatic contributions that determines the solute conformational state in aqueous solution. PMID:9675177

Modeling quiescent phase transport of air bubbles induced by breaking waves

NASA Astrophysics Data System (ADS)

Shi, Fengyan; Kirby, James T.; Ma, Gangfeng

Simultaneous modeling of both the acoustic phase and quiescent phase of breaking wave-induced air bubbles involves a large range of length scales from microns to meters and time scales from milliseconds to seconds, and thus is computational unaffordable in a surfzone-scale computational domain. In this study, we use an air bubble entrainment formula in a two-fluid model to predict air bubble evolution in the quiescent phase in a breaking wave event. The breaking wave-induced air bubble entrainment is formulated by connecting the shear production at the air-water interface and the bubble number intensity with a certain bubble size spectra observed in laboratory experiments. A two-fluid model is developed based on the partial differential equations of the gas-liquid mixture phase and the continuum bubble phase, which has multiple size bubble groups representing a polydisperse bubble population. An enhanced 2-DV VOF (Volume of Fluid) model with a k - ɛ turbulence closure is used to model the mixture phase. The bubble phase is governed by the advection-diffusion equations of the gas molar concentration and bubble intensity for groups of bubbles with different sizes. The model is used to simulate air bubble plumes measured in laboratory experiments. Numerical results indicate that, with an appropriate parameter in the air entrainment formula, the model is able to predict the main features of bubbly flows as evidenced by reasonable agreement with measured void fraction. Bubbles larger than an intermediate radius of O(1 mm) make a major contribution to void fraction in the near-crest region. Smaller bubbles tend to penetrate deeper and stay longer in the water column, resulting in significant contribution to the cross-sectional area of the bubble cloud. An underprediction of void fraction is found at the beginning of wave breaking when large air pockets take place. The core region of high void fraction predicted by the model is dislocated due to use of the shear production in the algorithm for initial bubble entrainment. The study demonstrates a potential use of an entrainment formula in simulations of air bubble population in a surfzone-scale domain. It also reveals some difficulties in use of the two-fluid model for predicting large air pockets induced by wave breaking, and suggests that it may be necessary to use a gas-liquid two-phase model as the basic model framework for the mixture phase and to develop an algorithm to allow for transfer of discrete air pockets to the continuum bubble phase. A more theoretically justifiable air entrainment formulation should be developed.

Nanoscale Heat Conduction in Crystalline Solids

NASA Astrophysics Data System (ADS)

Christenson, Joel; Phillips, Ronald

Heat conduction in crystalline solids occurs through the motion of molecular-scale vibrations, or phonons. In continuum scale problems, there are sufficient phonon-phonon interactions for local equilibrium to be established, and heat conduction is accurately described by Fourier's law. However, at length scales comparable to the phonon mean free path, Fourier's law becomes inaccurate, and more fundamental descriptions of heat transfer are required. We are investigating the viability of the phonon Boltzmann Transport Equation (BTE) to describe heat conduction in nanoscale simulations of the high-explosive material β-HMX. By using a combination of numerical and analytic solutions of the BTE, we demonstrate the existence of physical behavior that is not qualitatively captured by the classical Fourier's law in the nanoscale regime. The results are interpreted in terms of continuum-scale simulations of shock-induced collapse of air-filled pores in β-HMX, which is believed to be a precursory step towards complete detonation of the material.

Predicting colloid transport through saturated porous media: A critical review

NASA Astrophysics Data System (ADS)

Molnar, Ian L.; Johnson, William P.; Gerhard, Jason I.; Willson, Clinton S.; O'Carroll, Denis M.

2015-09-01

Understanding and predicting colloid transport and retention in water-saturated porous media is important for the protection of human and ecological health. Early applications of colloid transport research before the 1990s included the removal of pathogens in granular drinking water filters. Since then, interest has expanded significantly to include such areas as source zone protection of drinking water systems and injection of nanometals for contaminated site remediation. This review summarizes predictive tools for colloid transport from the pore to field scales. First, we review experimental breakthrough and retention of colloids under favorable and unfavorable colloid/collector interactions (i.e., no significant and significant colloid-surface repulsion, respectively). Second, we review the continuum-scale modeling strategies used to describe observed transport behavior. Third, we review the following two components of colloid filtration theory: (i) mechanistic force/torque balance models of pore-scale colloid trajectories and (ii) approximating correlation equations used to predict colloid retention. The successes and limitations of these approaches for favorable conditions are summarized, as are recent developments to predict colloid retention under the unfavorable conditions particularly relevant to environmental applications. Fourth, we summarize the influences of physical and chemical heterogeneities on colloid transport and avenues for their prediction. Fifth, we review the upscaling of mechanistic model results to rate constants for use in continuum models of colloid behavior at the column and field scales. Overall, this paper clarifies the foundation for existing knowledge of colloid transport and retention, features recent advances in the field, critically assesses where existing approaches are successful and the limits of their application, and highlights outstanding challenges and future research opportunities. These challenges and opportunities include improving mechanistic descriptions, and subsequent correlation equations, for nanoparticle (i.e., Brownian particle) transport through soil, developing mechanistic descriptions of colloid retention in so-called "unfavorable" conditions via methods such as the "discrete heterogeneity" approach, and employing imaging techniques such as X-ray tomography to develop realistic expressions for grain topology and mineral distribution that can aid the development of these mechanistic approaches.

Effect of nonlinearity in hybrid kinetic Monte Carlo-continuum models.

PubMed

Balter, Ariel; Lin, Guang; Tartakovsky, Alexandre M

2012-01-01

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a kinetic Monte Carlo (KMC) model for a surface to a finite-difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition-dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition-dissolution model including competitive adsorption, which leads to a nonlinear rate, and show that in this case the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.

Effect of Nonlinearity in Hybrid Kinetic Monte Carlo-Continuum Models

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

Balter, Ariel I.; Lin, Guang; Tartakovsky, Alexandre M.

2012-04-23

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a KMC model for a surface to a finite difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and also show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition/dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition/dissolution model including competitive adsorption, which leadsmore » to a nonlinear rate, and show that, in this case, the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.« less

Passing waves from atomistic to continuum

NASA Astrophysics Data System (ADS)

Chen, Xiang; Diaz, Adrian; Xiong, Liming; McDowell, David L.; Chen, Youping

2018-02-01

Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly caused by the difference in material descriptions between the atomistic and continuum models, which results in a mismatch in phonon dispersion relations. In this work, we introduce a new method based on atomistic dynamics of lattice coupled with a concurrent atomistic-continuum method to enable a full phonon representation in the continuum description. This permits the passage of short-wavelength, high-frequency phonon waves from the atomistic to continuum regions. The benchmark examples presented in this work demonstrate that the new scheme enables the passage of all allowable phonons through the atomistic-continuum interface; it also preserves the wave coherency and energy conservation after phonons transport across multiple atomistic-continuum interfaces. This work is the first step towards developing a concurrent atomistic-continuum simulation tool for non-equilibrium phonon-mediated thermal transport in materials with microstructural complexity.

Image Discrimination Models With Stochastic Channel Selection

NASA Technical Reports Server (NTRS)

Ahumada, Albert J., Jr.; Beard, Bettina L.; Null, Cynthia H. (Technical Monitor)

1995-01-01

Many models of human image processing feature a large fixed number of channels representing cortical units varying in spatial position (visual field direction and eccentricity) and spatial frequency (radial frequency and orientation). The values of these parameters are usually sampled at fixed values selected to ensure adequate overlap considering the bandwidth and/or spread parameters, which are usually fixed. Even high levels of overlap does not always ensure that the performance of the model will vary smoothly with image translation or scale changes. Physiological measurements of bandwidth and/or spread parameters result in a broad distribution of estimated parameter values and the prediction of some psychophysical results are facilitated by the assumption that these parameters also take on a range of values. Selecting a sample of channels from a continuum of channels rather than using a fixed set can make model performance vary smoothly with changes in image position, scale, and orientation. It also facilitates the addition of spatial inhomogeneity, nonlinear feature channels, and focus of attention to channel models.

Reliability and Validity of the Telephone-Based eHealth Literacy Scale Among Older Adults: Cross-Sectional Survey.

PubMed

Stellefson, Michael; Paige, Samantha R; Tennant, Bethany; Alber, Julia M; Chaney, Beth H; Chaney, Don; Grossman, Suzanne

2017-10-26

Only a handful of studies have examined reliability and validity evidence of scores produced by the 8-item eHealth literacy Scale (eHEALS) among older adults. Older adults are generally more comfortable responding to survey items when asked by a real person rather than by completing self-administered paper-and-pencil or online questionnaires. However, no studies have explored the psychometrics of this scale when administered to older adults over the telephone. The objective of our study was to examine the reliability and internal structure of eHEALS data collected from older adults aged 50 years or older responding to items over the telephone. Respondents (N=283) completed eHEALS as part of a cross-sectional landline telephone survey. Exploratory structural equation modeling (E-SEM) analyses examined model fit of eHEALS scores with 1-, 2-, and 3-factor structures. Subsequent analyses based on the partial credit model explored the internal structure of eHEALS data. Compared with 1- and 2-factor models, the 3-factor eHEALS structure showed the best global E-SEM model fit indices (root mean square error of approximation=.07; comparative fit index=1.0; Tucker-Lewis index=1.0). Nonetheless, the 3 factors were highly correlated (r range .36 to .65). Item analyses revealed that eHEALS items 2 through 5 were overfit to a minor degree (mean square infit/outfit values <1.0; t statistics less than -2.0), but the internal structure of Likert scale response options functioned as expected. Overfitting eHEALS items (2-5) displayed a similar degree of information for respondents at similar points on the latent continuum. Test information curves suggested that eHEALS may capture more information about older adults at the higher end of the latent continuum (ie, those with high eHealth literacy) than at the lower end of the continuum (ie, those with low eHealth literacy). Item reliability (value=.92) and item separation (value=11.31) estimates indicated that eHEALS responses were reliable and stable. Results support administering eHEALS over the telephone when surveying older adults regarding their use of the Internet for health information. eHEALS scores best captured 3 factors (or subscales) to measure eHealth literacy in older adults; however, statistically significant correlations between these 3 factors suggest an overarching unidimensional structure with 3 underlying dimensions. As older adults continue to use the Internet more frequently to find and evaluate health information, it will be important to consider modifying the original eHEALS to adequately measure societal shifts in online health information seeking among aging populations. ©Michael Stellefson, Samantha R Paige, Bethany Tennant, Julia M Alber, Beth H Chaney, Don Chaney, Suzanne Grossman. Originally published in the Journal of Medical Internet Research (http://www.jmir.org), 26.10.2017.

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

PubMed Central

Svendsen, Hallvard F.; Merz, Kenneth M.

2009-01-01

A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical calculations. The free energy of solvation of the solute was calculated from the free energy of formation of the cluster and the solvation free energy of the cluster calculated with continuum solvation models. The method has been implemented with two continuum solvation models, a Poisson-Boltzmann model and the IEF-PCM model. Calculations were carried out for a set of 60 ionic species. Implemented with the Poisson-Boltzmann model the method gave an unsigned average error of 2.1 kcal/mol and a RMSD of 2.6 kcal/mol for anions, for cations the unsigned average error was 2.8 kcal/mol and the RMSD 3.9 kcal/mol. Similar results were obtained with the IEF-PCM model. PMID:19425558

Directed polymers versus directed percolation

NASA Astrophysics Data System (ADS)

Halpin-Healy, Timothy

1998-10-01

Universality plays a central role within the rubric of modern statistical mechanics, wherein an insightful continuum formulation rises above irrelevant microscopic details, capturing essential scaling behaviors. Nevertheless, occasions do arise where the lattice or another discrete aspect can constitute a formidable legacy. Directed polymers in random media, along with its close sibling, directed percolation, provide an intriguing case in point. Indeed, the deep blood relation between these two models may have sabotaged past efforts to fully characterize the Kardar-Parisi-Zhang universality class, to which the directed polymer belongs.

Spectrum and variation of gamma-ray emission from the galactic center region

NASA Technical Reports Server (NTRS)

Riegler, G. R.; Ling, J. C.; Mahoney, W. A.; Wheaton, W. A.; Jacobson, A. S.

1982-01-01

Continuum emission at 60-300 keV from the galactic center region was observed to decrease in intensity by 45 percent and to show a spectrum steepening between fall 1979 and spring 1980. At the same time 511 keV positron annihilation radiation decreased by a comparable fraction. No variations over shorter time scales were detected. The observations are consistent with a model where positrons and hard X-rays are produced in an electromagnetic cascade near a massive black hole.

Continuum theory of phase separation kinetics for active Brownian particles.

PubMed

Stenhammar, Joakim; Tiribocchi, Adriano; Allen, Rosalind J; Marenduzzo, Davide; Cates, Michael E

2013-10-04

Active Brownian particles (ABPs), when subject to purely repulsive interactions, are known to undergo activity-induced phase separation broadly resembling an equilibrium (attraction-induced) gas-liquid coexistence. Here we present an accurate continuum theory for the dynamics of phase-separating ABPs, derived by direct coarse graining, capturing leading-order density gradient terms alongside an effective bulk free energy. Such gradient terms do not obey detailed balance; yet we find coarsening dynamics closely resembling that of equilibrium phase separation. Our continuum theory is numerically compared to large-scale direct simulations of ABPs and accurately accounts for domain growth kinetics, domain topologies, and coexistence densities.

The HIV care continuum: no partial credit given.

PubMed

McNairy, Margaret L; El-Sadr, Wafaa M

2012-09-10

Despite significant scale-up of HIV care and treatment across the world, overall effectiveness of HIV programs is severely undermined by attrition of patients across the HIV care continuum, both in resource-rich and resource-limited settings. The care continuum has four essential steps: linkage from testing to enrollment in care, determination of antiretroviral therapy (ART) eligibility, ART initiation, and adherence to medications to achieve viral suppression. In order to substantially improve health outcomes for the individual and potentially for prevention of transmission to others, each of the steps of the entire care continuum must be achieved. This will require the adoption of interventions that address the multiplicity of barriers and social contexts faced by individuals and populations across each step, a reconceptualization of services to maximize engagement in care, and ambitious evaluation of program performance using all-or-none measurement.

HIV care continuum in Rwanda: a cross-sectional analysis of the national programme.

PubMed

Nsanzimana, Sabin; Kanters, Steve; Remera, Eric; Forrest, Jamie I; Binagwaho, Agnes; Condo, Jeanine; Mills, Edward J

2015-05-01

Rwanda has made remarkable progress towards HIV care programme with strong national monitoring and surveillance. Knowledge about the HIV care continuum model can help to improve outcomes in patients. We aimed to quantify engagement, mortality, and loss to follow-up of patients along the HIV care continuum in Rwanda in 2013. We collated data for individuals with HIV who participated in the national HIV care programme in Rwanda and calculated the numbers of individuals or proportions of the population at each stage and the transition probabilities between stages of the continuum. We calculated factors associated with mortality and loss to follow-up by fitting Cox proportional hazards regression models, one for the stage of care before antiretroviral therapy (ART) initiation and another for stage of care during ART. An estimated 204,899 individuals were HIV-positive in Rwanda in 2013. Among these individuals, 176,174 (86%) were in pre-ART or in ART stages and 129,405 (63%) had initiated ART by the end of 2013. 82·1% (95% CI 80·7-83·4) of patients with viral load measurements (n=3066) were virally suppressed (translating to 106,371 individuals or 52% of HIV-positive individuals). Mortality was 0·6% (304 patients) in the pre-ART stage and 1·0% (1255 patients) in the ART stage; 2247 (3·9%) patients were lost to follow-up in pre-ART stage and 2847 (2·2%) lost in ART stage. Risk factors for mortality among patients in both pre-ART and ART stages included older age, CD4 cell count at initiation, and male sex. Risk factors for loss to follow-up among patients at both pre-ART and ART stages included younger age (age 10-29 year) and male sex. The HIV care continuum is a multitrajectory pathway in which patients have many opportunities to leave and re-engage in care. Knowledge about the points at which individuals are most likely to leave care could improve large-scale delivery of HIV programmes. The Bill & Melinda Gates Foundation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Particle-Based Methods for Multiscale Modeling of Blood Flow in the Circulation and in Devices: Challenges and Future Directions

PubMed Central

Yamaguchi, Takami; Ishikawa, Takuji; Imai, Y.; Matsuki, N.; Xenos, Mikhail; Deng, Yuefan; Bluestein, Danny

2010-01-01

A major computational challenge for a multiscale modeling is the coupling of disparate length and timescales between molecular mechanics and macroscopic transport, spanning the spatial and temporal scales characterizing the complex processes taking place in flow-induced blood clotting. Flow and pressure effects on a cell-like platelet can be well represented by a continuum mechanics model down to the order of the micrometer level. However, the molecular effects of adhesion/aggregation bonds are on the order of nanometer. A successful multiscale model of platelet response to flow stresses in devices and the ensuing clotting responses should be able to characterize the clotting reactions and their interactions with the flow. This paper attempts to describe a few of the computational methods that were developed in recent years and became available to researchers in the field. They differ from traditional approaches that dominate the field by expanding on prevailing continuum-based approaches, or by completely departing from them, yielding an expanding toolkit that may facilitate further elucidation of the underlying mechanisms of blood flow and the cellular response to it. We offer a paradigm shift by adopting a multidisciplinary approach with fluid dynamics simulations coupled to biophysical and biochemical transport. PMID:20336827

Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination.

PubMed

Raju, Muralikrishna; Govindaraju, Pavan B; van Duin, Adri C T; Ihme, Matthias

2018-02-22

Recent theoretical and experimental studies reported ultra-high water permeability and salt rejection in nanoporous single-layer graphene. However, creating and controlling the size and distribution of nanometer-scale pores pose significant challenges to application of these membranes for water desalination. Graphyne and hydrogenated graphyne have tremendous potential as ultra-permeable membranes for desalination and wastewater reclamation due to their uniform pore-distribution, atomic thickness and mechano-chemical stability. Using molecular dynamics (MD) simulations and upscale continuum analysis, the desalination performance of bare and hydrogenated α-graphyne and γ-{2,3,4}-graphyne membranes is evaluated as a function of pore size, pore geometry, chemical functionalization and applied pressure. MD simulations show that pores ranging from 20 to 50 Å 2 reject in excess of 90% of the ions for pressures up to 1 GPa. Water permeability is found to range up to 85 L cm -2 day -1 MPa -1 , which is up to three orders of magnitude larger than commercial seawater reverse osmosis (RO) membranes and up to ten times that of nanoporous graphene. Pore chemistry, functionalization and geometry are shown to play a critical role in modulating the water flux, and these observations are explained by water velocity, density, and energy barriers in the pores. The atomistic scale investigations are complemented by upscale continuum analysis to examine the performance of these membranes in application to cross-flow RO systems. This upscale analysis, however, shows that the significant increase in permeability, observed from MD simulations, does not fully translate to current RO systems due to transport limitations. Nevertheless, upscale calculations predict that the higher permeability of graphyne membranes would allow up to six times higher permeate recovery or up to 6% less energy consumption as compared to thin-film composite membranes at currently accessible operating conditions. Significantly higher energy savings and permeate recovery can be achieved if higher feed-flow rates can be realized.

Discrete and continuum modelling of soil cutting

NASA Astrophysics Data System (ADS)

Coetzee, C. J.

2014-12-01

Both continuum and discrete methods are used to investigate the soil cutting process. The Discrete Element Method ( dem) is used for the discrete modelling and the Material-Point Method ( mpm) is used for continuum modelling. M pmis a so-called particle method or meshless finite element method. Standard finite element methods have difficulty in modelling the entire cutting process due to large displacements and deformation of the mesh. The use of meshless methods overcomes this problem. M pm can model large deformations, frictional contact at the soil-tool interface, and dynamic effects (inertia forces). In granular materials the discreteness of the system is often important and rotational degrees of freedom are active, which might require enhanced theoretical approaches like polar continua. In polar continuum theories, the material points are considered to possess orientations. A material point has three degrees-of-freedom for rigid rotations, in addition to the three classic translational degrees-of-freedom. The Cosserat continuum is the most transparent and straightforward extension of the nonpolar (classic) continuum. Two-dimensional dem and mpm (polar and nonpolar) simulations of the cutting problem are compared to experiments. The drag force and flow patterns are compared using cohesionless corn grains as material. The corn macro (continuum) and micro ( dem) properties were obtained from shear and oedometer tests. Results show that the dilatancy angle plays a significant role in the flow of material but has less of an influence on the draft force. Nonpolar mpm is the most accurate in predicting blade forces, blade-soil interface stresses and the position and orientation of shear bands. Polar mpm fails in predicting the orientation of the shear band, but is less sensitive to mesh size and mesh orientation compared to nonpolar mpm. dem simulations show less material dilation than observed during experiments.

Small-scale plasticity critically needs a new mechanics description

NASA Astrophysics Data System (ADS)

Ngan, Alfonso H. W.

2013-06-01

Continuum constitutive laws describe the plastic deformation of materials as a smooth, continuously differentiable process. However, provided that the measurement is done with a fine enough resolution, the plastic deformation of real materials is often found to comprise discrete events usually nanometric in size. For bulk-sized specimens, such nanoscale events are minute compared with the specimen size, and so their associated strain changes are negligibly small, and this is why the continuum laws work well. However, when the specimen size is in the micrometer scale or smaller, the strain changes due to the discrete events could be significant, and the continuum description would be highly unsatisfactory. Yet, because of the advent of microtechnology and nanotechnolgy, small-sized materials will be increasingly used, and so there is a strong need to develop suitable replacement descriptions for plasticity of small materials. As the occurrence of the discrete plastic events is also strongly stochastic, their satisfactory description should also be one of a probabilistic, rather than deterministic, nature.

Defects in Nematic Shells: A Γ-Convergence Discrete-to-Continuum Approach

NASA Astrophysics Data System (ADS)

Canevari, Giacomo; Segatti, Antonio

2018-07-01

In this paper we rigorously investigate the emergence of defects on Nematic Shells with a genus different from one. This phenomenon is related to a non-trivial interplay between the topology of the shell and the alignment of the director field. To this end, we consider a discrete XY system on the shell M, described by a tangent vector field with unit norm sitting at the vertices of a triangulation of the shell. Defects emerge when we let the mesh size of the triangulation go to zero, namely in the discrete-to-continuum limit. In this paper we investigate the discrete-to-continuum limit in terms of Γ-convergence in two different asymptotic regimes. The first scaling promotes the appearance of a finite number of defects whose charges are in accordance with the topology of shell M, via the Poincaré-Hopf Theorem. The second scaling produces the so called Renormalized Energy that governs the equilibrium of the configurations with defects.

Kinematics and the implementation of an elephant's trunk manipulator and other continuum style robots.

PubMed

Hannan, Michael W; Walker, Ian D

2003-02-01

Traditionally, robot manipulators have been a simple arrangement of a small number of serially connected links and actuated joints. Though these manipulators prove to be very effective for many tasks, they are not without their limitations, due mainly to their lack of maneuverability or total degrees of freedom. Continuum style (i.e., continuous "back-bone") robots, on the other hand, exhibit a wide range of maneuverability, and can have a large number of degrees of freedom. The motion of continuum style robots is generated through the bending of the robot over a given section; unlike traditional robots where the motion occurs in discrete locations, i.e., joints. The motion of continuum manipulators is often compared to that of biological manipulators such as trunks and tentacles. These continuum style robots can achieve motions that could only be obtainable by a conventionally designed robot with many more degrees of freedom. In this paper we present a detailed formulation and explanation of a novel kinematic model for continuum style robots. The design, construction, and implementation of our continuum style robot called the elephant trunk manipulator is presented. Experimental results are then provided to verify the legitimacy of our model when applied to our physical manipulator. We also provide a set of obstacle avoidance experiments that help to exhibit the practical implementation of both our manipulator and our kinematic model. c2003 Wiley Periodicals, Inc.

Kinematics and the implementation of an elephant's trunk manipulator and other continuum style robots

NASA Technical Reports Server (NTRS)

Hannan, Michael W.; Walker, Ian D.

2003-01-01

Traditionally, robot manipulators have been a simple arrangement of a small number of serially connected links and actuated joints. Though these manipulators prove to be very effective for many tasks, they are not without their limitations, due mainly to their lack of maneuverability or total degrees of freedom. Continuum style (i.e., continuous "back-bone") robots, on the other hand, exhibit a wide range of maneuverability, and can have a large number of degrees of freedom. The motion of continuum style robots is generated through the bending of the robot over a given section; unlike traditional robots where the motion occurs in discrete locations, i.e., joints. The motion of continuum manipulators is often compared to that of biological manipulators such as trunks and tentacles. These continuum style robots can achieve motions that could only be obtainable by a conventionally designed robot with many more degrees of freedom. In this paper we present a detailed formulation and explanation of a novel kinematic model for continuum style robots. The design, construction, and implementation of our continuum style robot called the elephant trunk manipulator is presented. Experimental results are then provided to verify the legitimacy of our model when applied to our physical manipulator. We also provide a set of obstacle avoidance experiments that help to exhibit the practical implementation of both our manipulator and our kinematic model. c2003 Wiley Periodicals, Inc.

Pathophysiological Progression Model for Selected Toxicological Endpoints

EPA Science Inventory

The existing continuum paradigms are effective models to organize toxicological data associated with endpoints used in human health assessments. A compendium of endpoints characterized along a pathophysiological continuum would serve to: weigh the relative importance of effects o...

Continuum Modeling and Control of Large Nonuniform Wireless Networks via Nonlinear Partial Differential Equations

DOE PAGES

Zhang, Yang; Chong, Edwin K. P.; Hannig, Jan; ...

2013-01-01

We inmore » troduce a continuum modeling method to approximate a class of large wireless networks by nonlinear partial differential equations (PDEs). This method is based on the convergence of a sequence of underlying Markov chains of the network indexed by N , the number of nodes in the network. As N goes to infinity, the sequence converges to a continuum limit, which is the solution of a certain nonlinear PDE. We first describe PDE models for networks with uniformly located nodes and then generalize to networks with nonuniformly located, and possibly mobile, nodes. Based on the PDE models, we develop a method to control the transmissions in nonuniform networks so that the continuum limit is invariant under perturbations in node locations. This enables the networks to maintain stable global characteristics in the presence of varying node locations.« less

On the influence of pseudoelastic material behaviour in planar shape-memory tubular continuum structures

NASA Astrophysics Data System (ADS)

Greiner-Petter, Christoph; Sattel, Thomas

2017-12-01

For planar tubular continuum structures based on precurved shape memory alloy tubes a beam model with respect to the pseudoelastic material behaviour of NiTi is derived. Thereunto a constitutive material law respecting tension-compression asymmetry as well as hysteresis is used. The beam model is then employed to calculate equilibrium curvatures of concentric tube assemblies without clearance between the tubes. In a second step, the influence of clearance is approximated to account for non-concentric tube assemblies. These elastokinematic results are integrated into a purely kinematic model to describe the cannula path under the presence of material hysteresis and clearance. Finally a photogrammetric measurement system is used to track the path of an exemplary two-tube continuum structure to examine the accuracy of the proposed model. It is shown that material hysteresis leads to a hysteresis phenomena in the path of the tubular continuum structure.

Modes of interconnected lattice trusses using continuum models, part 1

NASA Technical Reports Server (NTRS)

Balakrishnan, A. V.

1991-01-01

This represents a continuing systematic attempt to explore the use of continuum models--in contrast to the Finite Element Models currently universally in use--to develop feedback control laws for stability enhancement of structures, particularly large structures, for deployment in space. We shall show that for the control objective, continuum models do offer unique advantages. It must be admitted of course that developing continuum models for arbitrary structures is no easy task. In this paper we take advantage of the special nature of current Large Space Structures--typified by the NASA-LaRC Evolutionary Model which will be our main concern--which consists of interconnected orthogonal lattice trusses each with identical bays. Using an equivalent one-dimensional Timoshenko beam model, we develop an almost complete continuum model for the evolutionary structure. We do this in stages, beginning only with the main bus as flexible and then going on to make all the appendages also flexible-except for the antenna structure. Based on these models we proceed to develop formulas for mode frequencies and shapes. These are shown to be the roots of the determinant of a matrix of small dimension compared with mode calculations using Finite Element Models, even though the matrix involves transcendental functions. The formulas allow us to study asymptotic properties of the modes and how they evolve as we increase the number of bodies which are treated as flexible. The asymptotics, in fact, become simpler.

Modeling granular material flows: The angle of repose, fluidization and the cliff collapse problem

NASA Astrophysics Data System (ADS)

Holsapple, Keith A.

2013-07-01

I discuss theories of granular material flows, with application to granular flows on the earth and planets. There are two goals. First, there is a lingering belief of some that the standard continuum plasticity Mohr-Coulomb and/or Drucker-Prager models are not adequate for many large-scale granular flow problems. The stated reason for those beliefs is the fact that the final slopes of the run-outs in collapse, landslide problems, and large-scale cratering are well below the angle of repose of the material. That observation, combined with the supposition that in those models flow cannot occur with slopes less than the angle of repose, has led to a number of researchers suggesting a need for lubrication or fluidization mechanisms and modeling. That issue is investigated in detail and shown to be false. A complete analysis of slope failures according to the Mohr-Coulomb model is presented, with special attention to the relations between the angle of repose and slope failures. It is shown that slope failure can occur for slope angles both larger than and smaller than the angle of repose. Second, to study the details of landslide run-outs, finite-difference continuum code simulations of the prototypical cliff collapse problem, using the classical plasticity models, are presented, analyzed and compared to experiments. Although devoid of any additional fluidization models, those simulations match experiments in the literature extremely well. The dynamics of this problem introduces additional important features relating to the run-out and final slope angles. The vertical free surface begins to fall at the initial 90° and flow continues to a final slope less than 10°. The detail in the calculation is examined to show why flow persists at slope angles that appear to be less than the angle of repose. The motions include regions of solid-like, fluid-like, and gas-like flows without invoking any additional models.

Impact of the assimilation of satellite soil moisture and LST on the hydrological cycle

NASA Astrophysics Data System (ADS)

Laiolo, Paola; Gabellani, Simone; Delogu, Fabio; Silvestro, Francesco; Rudari, Roberto; Campo, Lorenzo; Boni, Giorgio

2014-05-01

The reliable estimation of hydrological variables (e.g. soil moisture, evapotranspiration, surface temperature) in space and time is of fundamental importance in operational hydrology to improve the forecast of the rainfall-runoff response of catchments and, consequently, flood predictions. Nowadays remote sensing can offer a chance to provide good space-time estimates of several hydrological variables and then improve hydrological model performances especially in environments with scarce ground based data. The aim of this work is to investigate the impacts on the performances of a distributed hydrological model (Continuum) of the assimilation of satellite-derived soil moisture products and Land Surface (LST). In this work three different soil moisture (SM) products, derived by ASCAT sensor, are used. These data are provided by the EUMETSAT's H-SAF (Satellite Application Facility on Support to Operational Hydrology and Water Management) program. The considered soil moisture products are: large scale surface soil moisture (SM OBS 1 - H07), small scale surface soil moisture (SM OBS 2 - H08) and profile index in the roots region (SM DAS 2 - H14). These data are compared with soil moisture estimated by Continuum model on the Orba catchment (800 km2), in the northern part of Italy, for the period July 2012-June 2013. Different assimilation experiments have been performed. The first experiment consists in the assimilation of the SM products by using a simple Nudging technique; the second one is the assimilation of only LST data, derived from MSG satellite, and the third is the assimilation of both SM products and LST. The benefits on the model predictions of discharge, LST and soil moisture dynamics were tested.

Continuum Thinking and the Contexts of Personal Information Management

ERIC Educational Resources Information Center

Huvila, Isto; Eriksen, Jon; Häusner, Eva-Maria; Jansson, Ina-Maria

2014-01-01

Introduction: Recent personal information management literature has underlined the significance of the contextuality of personal information and its use. The present article discusses the applicability of the records continuum model and its generalisation, continuum thinking, as a theoretical framework for explicating the overlap and evolution of…

A new computational approach to simulate pattern formation in Paenibacillus dendritiformis bacterial colonies

NASA Astrophysics Data System (ADS)

Tucker, Laura Jane

Under the harsh conditions of limited nutrient and hard growth surface, Paenibacillus dendritiformis in agar plates form two classes of patterns (morphotypes). The first class, called the dendritic morphotype, has radially directed branches. The second class, called the chiral morphotype, exhibits uniform handedness. The dendritic morphotype has been modeled successfully using a continuum model on a regular lattice; however, a suitable computational approach was not known to solve a continuum chiral model. This work details a new computational approach to solving the chiral continuum model of pattern formation in P. dendritiformis. The approach utilizes a random computational lattice and new methods for calculating certain derivative terms found in the model.

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

Antonelli, Perry Edward

A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. The interface willmore » also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.« less

The wet solidus of silica: predictions from the scaled particle theory and polarized continuum model.

PubMed

Ottonello, G; Richet, P; Vetuschi Zuccolini, M

2015-02-07

We present an application of the Scaling Particle Theory (SPT) coupled with an ab initio assessment of the electronic, dispersive, and repulsive energy terms based on the Polarized Continuum Model (PCM) aimed at reproducing the observed solubility behavior of OH2 over the entire compositional range from pure molten silica to pure water and wide pressure and temperature regimes. It is shown that the solution energy is dominated by cavitation terms, mainly entropic in nature, which cause a large negative solution entropy and a consequent marked increase of gas phase fugacity with increasing temperatures. Besides, the solution enthalpy is negative and dominated by electrostatic terms which depict a pseudopotential well whose minimum occurs at a low water fraction (XH2O) of about 6 mol. %. The fine tuning of the solute-solvent interaction is achieved through very limited adjustments of the electrostatic scaling factor γel which, in pure water, is slightly higher than the nominal value (i.e., γel  =  1.224 against 1.2), it attains its minimum at low H2O content (γel = 0.9958) and then rises again at infinite dilution (γel   =  1.0945). The complex solution behavior is interpreted as due to the formation of energetically efficient hydrogen bonding when OH functionals are in appropriate amount and relative positioning with respect to the discrete OH2 molecules, reinforcing in this way the nominal solute-solvent inductive interaction. The interaction energy derived from the SPT-PCM calculations is then recast in terms of a sub-regular Redlich-Kister expansion of appropriate order whereas the thermodynamic properties of the H2O component at its standard state (1-molal solution referred to infinite dilution) are calculated from partial differentiation of the solution energy over the intensive variables.

Landau-Zener transitions and Dykhne formula in a simple continuum model

NASA Astrophysics Data System (ADS)

Dunham, Yujin; Garmon, Savannah

The Landau-Zener model describing the interaction between two linearly driven discrete levels is useful in describing many simple dynamical systems; however, no system is completely isolated from the surrounding environment. Here we examine a generalizations of the original Landau-Zener model to study simple environmental influences. We consider a model in which one of the discrete levels is replaced with a energy continuum, in which we find that the survival probability for the initially occupied diabatic level is unaffected by the presence of the continuum. This result can be predicted by assuming that each step in the evolution for the diabatic state evolves independently according to the Landau-Zener formula, even in the continuum limit. We also show that, at least for the simplest model, this result can also be predicted with the natural generalization of the Dykhne formula for open systems. We also observe dissipation as the non-escape probability from the discrete levels is no longer equal to one.

Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes.

PubMed

Chatterjee, Abhijit; Vlachos, Dionisios G

2007-07-21

While recently derived continuum mesoscopic equations successfully bridge the gap between microscopic and macroscopic physics, so far they have been derived only for simple lattice models. In this paper, general deterministic continuum mesoscopic equations are derived rigorously via nonequilibrium statistical mechanics to account for multiple interacting surface species and multiple processes on multiple site types and/or different crystallographic planes. Adsorption, desorption, reaction, and surface diffusion are modeled. It is demonstrated that contrary to conventional phenomenological continuum models, microscopic physics, such as the interaction potential, determines the final form of the mesoscopic equation. Models of single component diffusion and binary diffusion of interacting particles on single-type site lattice and of single component diffusion on complex microporous materials' lattices consisting of two types of sites are derived, as illustrations of the mesoscopic framework. Simplification of the diffusion mesoscopic model illustrates the relation to phenomenological models, such as the Fickian and Maxwell-Stefan transport models. It is demonstrated that the mesoscopic equations are in good agreement with lattice kinetic Monte Carlo simulations for several prototype examples studied.

Kinematics optimization and static analysis of a modular continuum robot used for minimally invasive surgery.

PubMed

Qi, Fei; Ju, Feng; Bai, Dong Ming; Chen, Bai

2018-02-01

For the outstanding compliance and dexterity of continuum robot, it is increasingly used in minimally invasive surgery. The wide workspace, high dexterity and strong payload capacity are essential to the continuum robot. In this article, we investigate the workspace of a cable-driven continuum robot that we proposed. The influence of section number on the workspace is discussed when robot is operated in narrow environment. Meanwhile, the structural parameters of this continuum robot are optimized to achieve better kinematic performance. Moreover, an indicator based on the dexterous solid angle for evaluating the dexterity of robot is introduced and the distal end dexterity is compared for the three-section continuum robot with different range of variables. Results imply that the wider range of variables achieve the better dexterity. Finally, the static model of robot based on the principle of virtual work is derived to analyze the relationship between the bending shape deformation and the driven force. The simulations and experiments for plane and spatial motions are conducted to validate the feasibility of model, respectively. Results of this article can contribute to the real-time control and movement and can be a design reference for cable-driven continuum robot.

Efficient radiative transfer methods for continuum and line transfer in large three-dimensional models

NASA Astrophysics Data System (ADS)

Juvela, Mika J.

The relationship between physical conditions of an interstellar cloud and the observed radiation is defined by the radiative transfer problem. Radiative transfer calculations are needed if, e.g., one wants to disentangle abundance variations from excitation effects or wants to model variations of dust properties inside an interstellar cloud. New observational facilities (e.g., ALMA and Herschel) will bring improved accuracy both in terms of intensity and spatial resolution. This will enable detailed studies of the densest sub-structures of interstellar clouds and star forming regions. Such observations must be interpreted with accurate radiative transfer methods and realistic source models. In many cases this will mean modelling in three dimensions. High optical depths and observed wide range of linear scales are, however, challenging for radiative transfer modelling. A large range of linear scales can be accessed only with hierarchical models. Figure 1 shows an example of the use of a hierarchical grid for radiative transfer calculations when the original model cloud (L=10 pc, =500 cm-3) was based a MHD simulation carried out on a regular grid (Juvela & Padoan, 2005). For computed line intensities an accuracy of 10% was still reached when the number of individual cells (and the run time) was reduced by a factor of ten. This illustrates how, as long as cloud is not extremely optically thick, most of the emission comes from a small sub-volume. It is also worth noting that while errors are ~10% for any given point they are much smaller when compared with intensity variations. In particular, calculations on hierarchical grid recovered the spatial power spectrum of line emission with very good accuracy. Monte Carlo codes are used widely in both continuum and line transfer calculations. Like any lambda iteration schemes these suffer from slow convergence when models are optically thick. In line transfer Accelerated Monte Carlo methods (AMC) present a partial solution to this problem (Juvela & Padoan, 2000; Hogerheijde & van der Tak, 2000). AMC methods can be used similarly in continuum calculations to speed up the computation of dust temperatures (Juvela, 2005). The sampling problems associated with high optical depths can be solved with weighted sampling and the handling of models with τV ~ 1000 is perfectly feasible. Transiently heated small dust grains pose another problem because the calculation of their temperature distribution is very time consuming. However, a 3D model will contain thousands of cells at very similar conditions. If dust temperature distributions are calculated only once for such a set an approximate solution can be found in a much shorter time time. (Juvela & Padoan, 2003; see Figure 2a). MHD simulations with Automatic Mesh Refinement (AMR) techniques present an exciting development for the modelling of interstellar clouds. Cloud models consist of a hierarchy of grids with different grid steps and the ratio between the cloud size and the smallest resolution elements can be 106 or even larger. We are currently working on radiative transfer codes (line and continuum) that could be used efficiently on such grids (see Figure 2b). The radiative transfer problem can be solved relatively independently on each of the sub-grids. This means that the use of convergence acceleration methods can be limited to those sub-grids where they are needed and, on the other hand, parallelization of the code is straightforward.

Mathematical and Computational Aspects of Multiscale Materials Modeling, Mathematics-Numerical analysis, Section II.A.a.3.4, Conference and symposia organization II.A.2.a

DTIC Science & Technology

2015-02-04

dislocation dynamics models ( DDD ), continuum representations). Coupling of these models is difficult. Coupling of atomistics and DDD models has been...explored to some extent, but the coupling between DDD and continuum models of the evolution of large populations of dislocations is essentially unexplored

Phase-field modelling of ductile fracture: a variational gradient-extended plasticity-damage theory and its micromorphic regularization.

PubMed

Miehe, C; Teichtmeister, S; Aldakheel, F

2016-04-28

This work outlines a novel variational-based theory for the phase-field modelling of ductile fracture in elastic-plastic solids undergoing large strains. The phase-field approach regularizes sharp crack surfaces within a pure continuum setting by a specific gradient damage modelling. It is linked to a formulation of gradient plasticity at finite strains. The framework includes two independent length scales which regularize both the plastic response as well as the crack discontinuities. This ensures that the damage zones of ductile fracture are inside of plastic zones, and guarantees on the computational side a mesh objectivity in post-critical ranges. © 2016 The Author(s).

Continuum theory of edge states of topological insulators: variational principle and boundary conditions.

PubMed

Medhi, Amal; Shenoy, Vijay B

2012-09-05

We develop a continuum theory to model low energy excitations of a generic four-band time reversal invariant electronic system with boundaries. We propose a variational energy functional for the wavefunctions which allows us to derive natural boundary conditions valid for such systems. Our formulation is particularly suited for developing a continuum theory of the protected edge/surface excitations of topological insulators both in two and three dimensions. By a detailed comparison of our analytical formulation with tight binding calculations of ribbons of topological insulators modelled by the Bernevig-Hughes-Zhang (BHZ) Hamiltonian, we show that the continuum theory with a natural boundary condition provides an appropriate description of the low energy physics.

High-resolution pattern of mangrove species distribution is controlled by surface elevation

NASA Astrophysics Data System (ADS)

Leong, Rick C.; Friess, Daniel A.; Crase, Beth; Lee, Wei Kit; Webb, Edward L.

2018-03-01

Mangrove vegetation species respond to multiple environmental gradients, and an enhanced understanding of how mangrove species are distributed across these gradients will facilitate conservation and management. Many environmental gradients correlate with tidal inundation; however small-scale inundation patterns resulting from microtopographical changes are difficult to capture empirically. In contrast, surface elevation is often a suitable, measurable and cost-effective proxy for inundation. This study investigated the relationships between species distribution and surface elevation in a mangrove forest in northwest Singapore. Through high-resolution land surveying, we developed a digital elevation model (DEM) and conducted a comprehensive survey of 4380 trees with a stem diameter ≥ 5 cm. A total of 15 species were encountered, and elevation envelopes were generated for 12. Species envelopes were distributed along an elevation continuum, with most species overlapping within the continuum. Spatial autocorrelation (SAC) was present for nine of the 15 species, and when taken into account, species ordering was modified across the elevation continuum. The presence of SAC strongly reinforces the need for research to control for SAC: classical spatial description of mangrove species distribution should be revised to account for ecological factors. This study suggests that (1) surface elevation applies strong controls on species distribution and (2) most mangroves at our study site have similar physiological tolerances.

Water vapour foreign-continuum absorption in near-infrared windows from laboratory measurements.

PubMed

Ptashnik, Igor V; McPheat, Robert A; Shine, Keith P; Smith, Kevin M; Williams, R Gary

2012-06-13

For a long time, it has been believed that atmospheric absorption of radiation within wavelength regions of relatively high infrared transmittance (so-called 'windows') was dominated by the water vapour self-continuum, that is, spectrally smooth absorption caused by H(2)O--H(2)O pair interaction. Absorption due to the foreign continuum (i.e. caused mostly by H(2)O--N(2) bimolecular absorption in the Earth's atmosphere) was considered to be negligible in the windows. We report new retrievals of the water vapour foreign continuum from high-resolution laboratory measurements at temperatures between 350 and 430 K in four near-infrared windows between 1.1 and 5 μm (9000-2000 cm(-1)). Our results indicate that the foreign continuum in these windows has a very weak temperature dependence and is typically between one and two orders of magnitude stronger than that given in representations of the continuum currently used in many climate and weather prediction models. This indicates that absorption owing to the foreign continuum may be comparable to the self-continuum under atmospheric conditions in the investigated windows. The calculated global-average clear-sky atmospheric absorption of solar radiation is increased by approximately 0.46 W m(-2) (or 0.6% of the total clear-sky absorption) by using these new measurements when compared with calculations applying the widely used MTCKD (Mlawer-Tobin-Clough-Kneizys-Davies) foreign-continuum model.

Quantifying sampling noise and parametric uncertainty in atomistic-to-continuum simulations using surrogate models

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

Salloum, Maher N.; Sargsyan, Khachik; Jones, Reese E.

2015-08-11

We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics (MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We alsomore » consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. As a result, the uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.« less

A comparison of FE beam and continuum elements for typical nitinol stent geometries

NASA Astrophysics Data System (ADS)

Ballew, Wesley; Seelecke, Stefan

2009-03-01

With interest in improved efficiency and a more complete description of the SMA material, this paper compares finite element (FE) simulations of typical stent geometries using two different constitutive models and two different element types. Typically, continuum elements are used for the simulation of stents, for example the commercial FE software ANSYS offers a continuum element based on Auricchio's SMA model. Almost every stent geometry, however, is made up of long and slender components and can be modeled more efficiently, in the computational sense, with beam elements. Using the ANSYS user programmable material feature, we implement the free energy based SMA model developed by Mueller and Seelecke into the ANSYS beam element 188. Convergence behavior for both, beam and continuum formulations, is studied in terms of element and layer number, respectively. This is systematically illustrated first for the case of a straight cantilever beam under end loading, and subsequently for a section of a z-bend wire, a typical stent sub-geometry. It is shown that the computation times for the beam element are reduced to only one third of those of the continuum element, while both formulations display a comparable force/displacement response.

The influence of ligament modelling strategies on the predictive capability of finite element models of the human knee joint.

PubMed

Naghibi Beidokhti, Hamid; Janssen, Dennis; van de Groes, Sebastiaan; Hazrati, Javad; Van den Boogaard, Ton; Verdonschot, Nico

2017-12-08

In finite element (FE) models knee ligaments can represented either by a group of one-dimensional springs, or by three-dimensional continuum elements based on segmentations. Continuum models closer approximate the anatomy, and facilitate ligament wrapping, while spring models are computationally less expensive. The mechanical properties of ligaments can be based on literature, or adjusted specifically for the subject. In the current study we investigated the effect of ligament modelling strategy on the predictive capability of FE models of the human knee joint. The effect of literature-based versus specimen-specific optimized material parameters was evaluated. Experiments were performed on three human cadaver knees, which were modelled in FE models with ligaments represented either using springs, or using continuum representations. In spring representation collateral ligaments were each modelled with three and cruciate ligaments with two single-element bundles. Stiffness parameters and pre-strains were optimized based on laxity tests for both approaches. Validation experiments were conducted to evaluate the outcomes of the FE models. Models (both spring and continuum) with subject-specific properties improved the predicted kinematics and contact outcome parameters. Models incorporating literature-based parameters, and particularly the spring models (with the representations implemented in this study), led to relatively high errors in kinematics and contact pressures. Using a continuum modelling approach resulted in more accurate contact outcome variables than the spring representation with two (cruciate ligaments) and three (collateral ligaments) single-element-bundle representations. However, when the prediction of joint kinematics is of main interest, spring ligament models provide a faster option with acceptable outcome. Copyright © 2017 Elsevier Ltd. All rights reserved.

Development of a multiaxial viscoelastoplastic continuum damage model for asphalt mixtures.

DOT National Transportation Integrated Search

2009-09-01

This report highlights findings from the FHWA DTFH61-05-H-00019 project, which focused on the development of the multiaxial viscoelastoplastic continuum damage model for asphalt concrete in both compression and tension. Asphalt concrete pavement, one...

A KEPLERIAN-LIKE DISK AROUND THE FORMING O-TYPE STAR AFGL 4176

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

Johnston, Katharine G.; Hoare, Melvin G.; Robitaille, Thomas P.

We present Atacama Large Millimeter/submillimeter Array line and continuum observations at 1.2 mm with ∼0.″3 resolution that uncover a Keplerian-like disk around the forming O-type star AFGL 4176. The continuum emission from the disk at 1.21 mm (source mm1) has a deconvolved size of 870 ± 110 AU × 330 ± 300 AU and arises from a structure ∼8 M{sub ⊙} in mass, calculated assuming a dust temperature of 190 K. The first-moment maps, pixel-to-pixel line modeling, assuming local thermodynamic equilibrium (LTE), and position–velocity diagrams of the CH{sub 3}CN J = 13–12 K-line emission all show a velocity gradient alongmore » the major axis of the source, coupled with an increase in velocity at small radii, consistent with Keplerian-like rotation. The LTE line modeling shows that where CH{sub 3}CN J = 13–12 is excited, the temperatures in the disk range from ∼70 to at least 300 K and that the H{sub 2} column density peaks at 2.8 × 10{sup 24} cm{sup −2}. In addition, we present Atacama Pathfinder Experiment {sup 12}CO observations that show a large-scale outflow from AFGL 4176 perpendicular to the major axis of mm1, supporting the disk interpretation. Finally, we present a radiative transfer model of a Keplerian disk surrounding an O7 star, with a disk mass and radius of 12 M{sub ⊙} and 2000 AU that reproduces the line and continuum data, further supporting our conclusion that our observations have uncovered a Keplerian-like disk around an O-type star.« less

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

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

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

Modal kinematics for multisection continuum arms.

PubMed

Godage, Isuru S; Medrano-Cerda, Gustavo A; Branson, David T; Guglielmino, Emanuele; Caldwell, Darwin G

2015-05-13

This paper presents a novel spatial kinematic model for multisection continuum arms based on mode shape functions (MSF). Modal methods have been used in many disciplines from finite element methods to structural analysis to approximate complex and nonlinear parametric variations with simple mathematical functions. Given certain constraints and required accuracy, this helps to simplify complex phenomena with numerically efficient implementations leading to fast computations. A successful application of the modal approximation techniques to develop a new modal kinematic model for general variable length multisection continuum arms is discussed. The proposed method solves the limitations associated with previous models and introduces a new approach for readily deriving exact, singularity-free and unique MSF's that simplifies the approach and avoids mode switching. The model is able to simulate spatial bending as well as straight arm motions (i.e., pure elongation/contraction), and introduces inverse position and orientation kinematics for multisection continuum arms. A kinematic decoupling feature, splitting position and orientation inverse kinematics is introduced. This type of decoupling has not been presented for these types of robotic arms before. The model also carefully accounts for physical constraints in the joint space to provide enhanced insight into practical mechanics and impose actuator mechanical limitations onto the kinematics thus generating fully realizable results. The proposed method is easily applicable to a broad spectrum of continuum arm designs.

Learning about Spatial and Temporal Scale: Current Research, Psychological Processes, and Classroom Implications

ERIC Educational Resources Information Center

Cheek, Kim A.; LaDue, Nicole D.; Shipley, Thomas F.

2017-01-01

Geoscientists analyze and integrate spatial and temporal information at a range of scales to understand Earth processes. Despite this, the concept of scale is ill defined and taught unevenly across the K-16 continuum. This literature review focuses on two meanings of scale: one as the magnitude of the extent of a dimension and the other as a…

Continuum modelling of segregating tridisperse granular chute flow

NASA Astrophysics Data System (ADS)

Deng, Zhekai; Umbanhowar, Paul B.; Ottino, Julio M.; Lueptow, Richard M.

2018-03-01

Segregation and mixing of size multidisperse granular materials remain challenging problems in many industrial applications. In this paper, we apply a continuum-based model that captures the effects of segregation, diffusion and advection for size tridisperse granular flow in quasi-two-dimensional chute flow. The model uses the kinematics of the flow and other physical parameters such as the diffusion coefficient and the percolation length scale, quantities that can be determined directly from experiment, simulation or theory and that are not arbitrarily adjustable. The predictions from the model are consistent with experimentally validated discrete element method (DEM) simulations over a wide range of flow conditions and particle sizes. The degree of segregation depends on the Péclet number, Pe, defined as the ratio of the segregation rate to the diffusion rate, the relative segregation strength κij between particle species i and j, and a characteristic length L, which is determined by the strength of segregation between smallest and largest particles. A parametric study of particle size, κij, Pe and L demonstrates how particle segregation patterns depend on the interplay of advection, segregation and diffusion. Finally, the segregation pattern is also affected by the velocity profile and the degree of basal slip at the chute surface. The model is applicable to different flow geometries, and should be easily adapted to segregation driven by other particle properties such as density and shape.

Size effects of 109° domain walls in rhombohedral barium titanate single crystals—A molecular statics analysis

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

Endres, Florian, E-mail: florian.endres@ltm.uni-erlangen.de; Steinmann, Paul, E-mail: paul.steinmann@ltm.uni-erlangen.de

2016-01-14

Ferroelectric functional materials are of great interest in science and technology due to their electromechanically coupled material properties. Therefore, ferroelectrics, such as barium titanate, are modeled and simulated at the continuum scale as well as at the atomistic scale. Due to recent advancements in related manufacturing technologies the modeling and simulation of smart materials at the nanometer length scale is getting more important not only to predict but also fundamentally understand the complex material behavior of such materials. In this study, we analyze the size effects of 109° nanodomain walls in ferroelectric barium titanate single crystals in the rhombohedral phasemore » using a recently proposed extended molecular statics algorithm. We study the impact of domain thicknesses on the spontaneous polarization, the coercive field, and the lattice constants. Moreover, we discuss how the electromechanical coupling of an applied electric field and the introduced strain in the converse piezoelectric effect is affected by the thickness of nanodomains.« less

Spectral structure and stability studies on microstructure-fiber continuum

NASA Astrophysics Data System (ADS)

Gu, Xun; Kimmel, Mark; Zeek, Erik; Shreenath, Aparna P.; Trebino, Rick P.; Windeler, Robert S.

2003-07-01

Although previous direct measurements of the microstructure-fiber continuum have all showed a smooth and stable spectrum, our cross-correlation frequency-resolved optical gating (XFROG) full-intensity-and-phase characterization of the continuum pulse, utilizing sum-frequency-generation with a pre-characterized reference pulse and the angle-dithered-crystal technique, indicates that fine-scale spectral structure exists on a single-shot basis, contrary to previous observations. In particular, deep and fine oscillations are found in the retrieved spectrum, and the retrieved trace contains a "measles" pattern, whereas the measured trace and the independently-measured spectrum are rather smooth. The discrepancy is shown to be the result of unstable single-shot spectral structure. Although the XFROG measurement is not able to directly measure the single-shot fine structure in the trace, the redundancy of information in FROG traces enables the retrieval algorithm to correctly recognize the existence of the spectral fine structure, and restore the structure in the retrieved trace and spectrum. Numerical simulations have supported our hypothesis, and we directly observed the fine spectral structure in single-shot measurements of the continuum spectrum and the structure was seen to be highly unstable, the continuum spectrum appearing smooth only when many shots are averaged. Despite the structure and instability in the continuum spectrum, coherence experiments also reveal that the spectral phase is rather stable, being able to produce well-defined spectral fringes across the entire continuum bandwidth.

Turbulent Fluid Motion 5: Fourier Analysis, the Spectral Form of the Continuum Equations, and Homogeneous Turbulence

NASA Technical Reports Server (NTRS)

Deissler, Robert G.

1996-01-01

Background material on Fourier analysis and on the spectral form of the continuum equations, both averaged and unaveraged, are given. The equations are applied to a number of cases of homogeneous turbulence with and without mean gradients. Spectral transfer of turbulent activity between scales of motion is studied in some detail. The effects of mean shear, heat transfer, normal strain, and buoyancy are included in the analyses.

Monolayers of hard rods on planar substrates. II. Growth

NASA Astrophysics Data System (ADS)

Klopotek, M.; Hansen-Goos, H.; Dixit, M.; Schilling, T.; Schreiber, F.; Oettel, M.

2017-02-01

Growth of hard-rod monolayers via deposition is studied in a lattice model using rods with discrete orientations and in a continuum model with hard spherocylinders. The lattice model is treated with kinetic Monte Carlo simulations and dynamic density functional theory while the continuum model is studied by dynamic Monte Carlo simulations equivalent to diffusive dynamics. The evolution of nematic order (excess of upright particles, "standing-up" transition) is an entropic effect and is mainly governed by the equilibrium solution, rendering a continuous transition [Paper I, M. Oettel et al., J. Chem. Phys. 145, 074902 (2016)]. Strong non-equilibrium effects (e.g., a noticeable dependence on the ratio of rates for translational and rotational moves) are found for attractive substrate potentials favoring lying rods. Results from the lattice and the continuum models agree qualitatively if the relevant characteristic times for diffusion, relaxation of nematic order, and deposition are matched properly. Applicability of these monolayer results to multilayer growth is discussed for a continuum-model realization in three dimensions where spherocylinders are deposited continuously onto a substrate via diffusion.

Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model

PubMed Central

Sharma, Ity; Kaminski, George A.

2012-01-01

We have computed pKa values for eleven substituted phenol compounds using the continuum Fuzzy-Border (FB) solvation model. Hydration energies for 40 other compounds, including alkanes, alkenes, alkynes, ketones, amines, alcohols, ethers, aromatics, amides, heterocycles, thiols, sulfides and acids have been calculated. The overall average unsigned error in the calculated acidity constant values was equal to 0.41 pH units and the average error in the solvation energies was 0.076 kcal/mol. We have also reproduced pKa values of propanoic and butanoic acids within ca. 0.1 pH units from the experimental values by fitting the solvation parameters for carboxylate ion carbon and oxygen atoms. The FB model combines two distinguishing features. First, it limits the amount of noise which is common in numerical treatment of continuum solvation models by using fixed-position grid points. Second, it employs either second- or first-order approximation for the solvent polarization, depending on a particular implementation. These approximations are similar to those used for solute and explicit solvent fast polarization treatment which we developed previously. This article describes results of employing the first-order technique. This approximation places the presented methodology between the Generalized Born and Poisson-Boltzmann continuum solvation models with respect to their accuracy of reproducing the many-body effects in modeling a continuum solvent. PMID:22815192

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions

NASA Astrophysics Data System (ADS)

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G.; Qiao, Rui

2014-07-01

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions.

PubMed

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G; Qiao, Rui

2014-07-16

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Creating a Simple Single Computational Approach to Modeling Rarefied and Continuum Flow About Aerospace Vehicles

NASA Technical Reports Server (NTRS)

Goldstein, David B.; Varghese, Philip L.

1997-01-01

We proposed to create a single computational code incorporating methods that can model both rarefied and continuum flow to enable the efficient simulation of flow about space craft and high altitude hypersonic aerospace vehicles. The code was to use a single grid structure that permits a smooth transition between the continuum and rarefied portions of the flow. Developing an appropriate computational boundary between the two regions represented a major challenge. The primary approach chosen involves coupling a four-speed Lattice Boltzmann model for the continuum flow with the DSMC method in the rarefied regime. We also explored the possibility of using a standard finite difference Navier Stokes solver for the continuum flow. With the resulting code we will ultimately investigate three-dimensional plume impingement effects, a subject of critical importance to NASA and related to the work of Drs. Forrest Lumpkin, Steve Fitzgerald and Jay Le Beau at Johnson Space Center. Below is a brief background on the project and a summary of the results as of the end of the grant.

On the continuum mechanics approach for the analysis of single walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Chaudhry, M. S.; Czekanski, A.

2016-04-01

Today carbon nanotubes have found various applications in structural, thermal and almost every field of engineering. Carbon nanotubes provide great strength, stiffness resilience properties. Evaluating the structural behavior of nanoscale materials is an important task. In order to understand the materialistic behavior of nanotubes, atomistic models provide a basis for continuum mechanics modelling. Although the properties of bulk materials are consistent with the size and depends mainly on the material but the properties when we are in Nano-range, continuously change with the size. Such models start from the modelling of interatomic interaction. Modelling and simulation has advantage of cost saving when compared with the experiments. So in this project our aim is to use a continuum mechanics model of carbon nanotubes from atomistic perspective and analyses some structural behaviors of nanotubes. It is generally recognized that mechanical properties of nanotubes are dependent upon their structural details. The properties of nanotubes vary with the varying with the interatomic distance, angular orientation, radius of the tube and many such parameters. Based on such models one can analyses the variation of young's modulus, strength, deformation behavior, vibration behavior and thermal behavior. In this study some of the structural behaviors of the nanotubes are analyzed with the help of continuum mechanics models. Using the properties derived from the molecular mechanics model a Finite Element Analysis of carbon nanotubes is performed and results are verified. This study provides the insight on continuum mechanics modelling of nanotubes and hence the scope to study the effect of various parameters on some structural behavior of nanotubes.

Multiscale Analysis of Delamination of Carbon Fiber-Epoxy Laminates with Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Riddick, Jaret C.; Frankland, SJV; Gates, TS

2006-01-01

A multi-scale analysis is presented to parametrically describe the Mode I delamination of a carbon fiber/epoxy laminate. In the midplane of the laminate, carbon nanotubes are included for the purposes of selectively enhancing the fracture toughness of the laminate. To analyze carbon fiber epoxy carbon nanotube laminate, the multi-scale methodology presented here links a series of parameterizations taken at various length scales ranging from the atomistic through the micromechanical to the structural level. At the atomistic scale molecular dynamics simulations are performed in conjunction with an equivalent continuum approach to develop constitutive properties for representative volume elements of the molecular structure of components of the laminate. The molecular-level constitutive results are then used in the Mori-Tanaka micromechanics to develop bulk properties for the epoxy-carbon nanotube matrix system. In order to demonstrate a possible application of this multi-scale methodology, a double cantilever beam specimen is modeled. An existing analysis is employed which uses discrete springs to model the fiber bridging affect during delamination propagation. In the absence of empirical data or a damage mechanics model describing the effect of CNTs on fracture toughness, several tractions laws are postulated, linking CNT volume fraction to fiber bridging in a DCB specimen. Results from this demonstration are presented in terms of DCB specimen load-displacement responses.

Airborne and satellite remote sensing of the mid-infrared water vapour continuum.

PubMed

Newman, Stuart M; Green, Paul D; Ptashnik, Igor V; Gardiner, Tom D; Coleman, Marc D; McPheat, Robert A; Smith, Kevin M

2012-06-13

Remote sensing of the atmosphere from space plays an increasingly important role in weather forecasting. Exploiting observations from the latest generation of weather satellites relies on an accurate knowledge of fundamental spectroscopy, including the water vapour continuum absorption. Field campaigns involving the Facility for Airborne Atmospheric Measurements research aircraft have collected a comprehensive dataset, comprising remotely sensed infrared radiance observations collocated with accurate measurements of the temperature and humidity structure of the atmosphere. These field measurements have been used to validate the strength of the infrared water vapour continuum in comparison with the latest laboratory measurements. The recent substantial changes to self-continuum coefficients in the widely used MT_CKD (Mlawer-Tobin-Clough-Kneizys-Davies) model between 2400 and 3200 cm(-1) are shown to be appropriate and in agreement with field measurements. Results for the foreign continuum in the 1300-2000 cm(-1) band suggest a weak temperature dependence that is not currently included in atmospheric models. A one-dimensional variational retrieval experiment is performed that shows a small positive benefit from using new laboratory-derived continuum coefficients for humidity retrievals.

Simple Estimators for the Simple Latent Class Mastery Testing Model. Twente Educational Memorandum No. 19.

ERIC Educational Resources Information Center

van der Linden, Wim J.

Latent class models for mastery testing differ from continuum models in that they do not postulate a latent mastery continuum but conceive mastery and non-mastery as two latent classes, each characterized by different probabilities of success. Several researchers use a simple latent class model that is basically a simultaneous application of the…

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

PubMed

Lipparini, Filippo; Barone, Vincenzo

2011-11-08

We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In particular, we use the polarizable continuum model to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions. The extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model, from a numerical point of view by means of several examples, and a rationalization of the behavior found is presented. Several prototypical applications are shown, especially regarding solvation of ions and polar molecules in water.

Does Geophysics Need "A new kind of Science"?

NASA Astrophysics Data System (ADS)

Turcotte, D. L.; Rundle, J. B.

2002-12-01

Stephen Wolfram's book "A New Kind of Science" has received a great deal of attention in the last six months, both positive and negative. The theme of the book is that "cellular automata", which arise from spatial and temporal coarse-graining of equations of motion, provide the foundations for a new nonlinear science of "complexity". The old science is the science of partial differential equations. Some of the major contributions of this old science have been in geophysics, i.e. gravity, magnetics, seismic waves, heat flow. The basis of the new science is the use of massive computing and numerical simulations. The new science is motivated by the observations that many physical systems display a vast multiplicity of space and time scales, and have hidden dynamics that in many cases are impossible to directly observe. An example would be molecular dynamics. Statistical physics derives continuum equations from the discrete interactions between atoms and molecules, in the modern world the continuum equations are then discretized using finite differences, finite elements, etc. in order to obtain numerical solutions. Examples of widely used cellular automata models include diffusion limited aggregation and site percolation. Also the class of models that are said to exhibit self-organized criticality, the sand-pile model, the slider-block model, the forest-fire model. Applications of these models include drainage networks, seismicity, distributions of minerals,and the evolution of landforms and coastlines. Simple cellular automata models generate deterministic chaos, i.e. the logistic map.

Modelling CO2 flow in naturally fractured geological media using MINC and multiple subregion upscaling procedure

NASA Astrophysics Data System (ADS)

Tatomir, Alexandru Bogdan A. C.; Flemisch, Bernd; Class, Holger; Helmig, Rainer; Sauter, Martin

2017-04-01

Geological storage of CO2 represents one viable solution to reduce greenhouse gas emission in the atmosphere. Potential leakage of CO2 storage can occur through networks of interconnected fractures. The geometrical complexity of these networks is often very high involving fractures occurring at various scales and having hierarchical structures. Such multiphase flow systems are usually hard to solve with a discrete fracture modelling (DFM) approach. Therefore, continuum fracture models assuming average properties are usually preferred. The multiple interacting continua (MINC) model is an extension of the classic double porosity model (Warren and Root, 1963) which accounts for the non-linear behaviour of the matrix-fracture interactions. For CO2 storage applications the transient representation of the inter-porosity two phase flow plays an important role. This study tests the accuracy and computational efficiency of the MINC method complemented with the multiple sub-region (MSR) upscaling procedure versus the DFM. The two phase flow MINC simulator is implemented in the free-open source numerical toolbox DuMux (www.dumux.org). The MSR (Gong et al., 2009) determines the inter-porosity terms by solving simplified local single-phase flow problems. The DFM is considered as the reference solution. The numerical examples consider a quasi-1D reservoir with a quadratic fracture system , a five-spot radial symmetric reservoir, and a completely random generated fracture system. Keywords: MINC, upscaling, two-phase flow, fractured porous media, discrete fracture model, continuum fracture model