Atomic size effects in continuum modeling
Ratsch, C.; Kang, M.; Caflisch, R. E.
2001-08-01
Continuum modeling of many physical systems typically assumes that the spatial extent of an atom is small compared to the quantities of interest and can therefore be neglected. We show that this is valid only asymptotically. For many applications of practical interest, the spatial extent of a discrete atom cannot be neglected. We have developed a model for the description of epitaxial growth based on the levelset method, and find that we can accurately predict quantities such as the island densities, if we implement boundary conditions in a region with atomic width, rather than just on a line without any spatial extent. Only in the limit of very large islands and island spacings can this be neglected.
Including surface ligand effects in continuum elastic models of nanocrystal vibrations
Lee, Elizabeth M. Y.; Mork, A. Jolene; Willard, Adam P.; Tisdale, William A.
2017-07-01
The measured low frequency vibrational energies of some quantum dots (QDs) deviate from the predictions of traditional elastic continuum models. Recent experiments have revealed that these deviations can be tuned by changing the ligands that passivate the QD surface. This observation has led to speculation that these deviations are due to a mass-loading effect of the surface ligands. In this article, we address this speculation by formulating a continuum elastic theory that includes the dynamical loading by elastic surface ligands. We demonstrate that this model is capable of accurately reproducing the l = 0 phonon energy across a variety of different QD samples, including cores with different ligand identities and epitaxially grown CdSe/CdS core/shell heterostructures. We highlight that our model performs well even in the small QD regime, where traditional elastic continuum models are especially prone to failure. Furthermore, we show that our model combined with Raman measurements can be used to infer the elastic properties of surface bound ligands, such as sound velocities and elastic moduli, that are otherwise challenging to measure.
A continuum anisotropic damage model with unilateral effect
Directory of Open Access Journals (Sweden)
A. Alliche
2016-02-01
Full Text Available A continuum damage mechanics model has been derived within the framework of irreversible thermodynamics with internal variables in order to describe the behaviour of quasi-brittle materials under various loading paths. The anisotropic character induced by the progressive material degradation is explicitly taken into account, and the Helmholtz free energy is a scalar function of the basic invariants of the second order strain and damage tensors. The elastic response varies depending on the closed or open configuration of defects. The constitutive laws derived within the framework of irreversible thermodynamics theory display a dissymmetry as well as unilateral effects under tensile and compressive loading conditions. This approach verifies continuity and uniqueness of the potential energy. An application to uniaxial tension-compression loading shows a good adequacy with experimental results when available, and realistic evolutions for computed stresses and strains otherwise.
Asmanoglo, Tobias; Menzel, Andreas
2017-10-01
Motivated by experimental findings on one-dimensional nano-materials, this contribution focusses on the elaboration of a fibre curvature based higher-order gradient contribution to the stored energy function in a finite deformation setting. The presented approach is based on the fundamental theoretical developments for fibre-reinforced composites presented by Spencer and Soldatos (2007), which take into account the fibre-bending stiffness in addition to the directional dependency induced by the fibres. A mixed-type finite element formulation is then used for the solution of the resulting system of coupled partial differential equations. A specific form of the stored energy function is introduced such that well-interpretable contributions to the stress- and the couple stress tensor are obtained. It is shown that this framework may, in principle, account for fibres of different diameters and induces a natural length scale into the model. Such continuum theory covering size-effects is of special interest since experiments for different materials suggest significant size-effects at small length scales.
The continuum disordered pinning model.
Caravenna, Francesco; Sun, Rongfeng; Zygouras, Nikos
Any renewal processes on [Formula: see text] with a polynomial tail, with exponent [Formula: see text], has a non-trivial scaling limit, known as the [Formula: see text]-stable regenerative set. In this paper we consider Gibbs transformations of such renewal processes in an i.i.d. random environment, called disordered pinning models. We show that for [Formula: see text] these models have a universal scaling limit, which we call the continuum disordered pinning model (CDPM). This is a random closed subset of [Formula: see text] in a white noise random environment, with subtle features:Any fixed a.s. property of the [Formula: see text]-stable regenerative set (e.g., its Hausdorff dimension) is also an a.s. property of the CDPM, for almost every realization of the environment.Nonetheless, the law of the CDPM is singular with respect to the law of the [Formula: see text]-stable regenerative set, for almost every realization of the environment. The existence of a disordered continuum model, such as the CDPM, is a manifestation of disorder relevance for pinning models with [Formula: see text].
Mesoscopic and continuum modelling of angiogenesis
Spill, F.
2014-03-11
Angiogenesis is the formation of new blood vessels from pre-existing ones in response to chemical signals secreted by, for example, a wound or a tumour. In this paper, we propose a mesoscopic lattice-based model of angiogenesis, in which processes that include proliferation and cell movement are considered as stochastic events. By studying the dependence of the model on the lattice spacing and the number of cells involved, we are able to derive the deterministic continuum limit of our equations and compare it to similar existing models of angiogenesis. We further identify conditions under which the use of continuum models is justified, and others for which stochastic or discrete effects dominate. We also compare different stochastic models for the movement of endothelial tip cells which have the same macroscopic, deterministic behaviour, but lead to markedly different behaviour in terms of production of new vessel cells. © 2014 Springer-Verlag Berlin Heidelberg.
Directory of Open Access Journals (Sweden)
M. S. M. Al-Kharusi
2016-01-01
Full Text Available The mechanical behavior of SWCNTs is characterized using an atomistic-based continuum method. At nanoscale, interatomic energy among carbon atoms and the corresponding force constants are defined. Subsequently, we used an atomistic finite element analysis to calculate the energy stored in the SWCNT model, which forms a basis for calculating effective elastic moduli. In the finite element model, the force interaction among carbon atoms in a SWCNT is modeled using load-carrying structural beams. At macroscale, the SWCNT is taken as cylindrical continuum solid with transversely isotropic mechanical properties. Equivalence of energies of both models establishes a framework to calculate effective elastic moduli of armchair and zigzag nanotubes. This is achieved by solving five boundary value problems under distinct essential-controlled boundary conditions, which generates a prescribed uniform strain field in both models. Elastic constants are extracted from the calculated elastic moduli. While results of Young’s modulus obtained in this study generally concur with the published theoretical and numerical predictions, values of Poisson’s ratio are on the high side.
Equivalent-Continuum Modeling With Application to Carbon Nanotubes
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.
Equivalent-Continuum Modeling of Nano-Structured Materials
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.
DEFF Research Database (Denmark)
El-Naaman, Salim Abdallah
the macroscopic effects related to strain gradients, most predict smooth micro-structures. The evolution of dislocation micro-structures, during plastic straining of ductile crystalline materials, is highly complex and nonuniform. Published experimental measurements on deformed metal crystals show distinct...... pattern formation, in which dislocations, of the geometrically necessary kind, are arranged in wall and cell structures. This particular subset of signed dislocations, which have a net Burg-ers vector, are the main source for the observed size-effects and are directly linked to the gradients in plastic...... strain. It is clear that many challenges are associated with modeling dislocation structures, within a framework based on continuum ﬁelds, however, since the strain gradient effects are attributed to the dislocation micro-structure, it is a natural step, in the further development of gradient theories...
Nonlocal models in continuum mechanics
Energy Technology Data Exchange (ETDEWEB)
Johnson, N.L. [Los Alamos National Lab., NM (United States); Phan-Thien, N. [Sydney Univ., NSW (Australia). Dept. of Mechanical Engineering
1993-09-01
The recent appearance of nonlocal methods is examined in the light of traditional continuum mechanics. A comparison of nonlocal approaches in the fields of solid and fluid mechanics reveals that no consistent definition of a nonlocal theory has been used. We suggest a definition based on the violation of the principle of local action in continuum mechanics. From the consideration of the implications of a nonlocal theory based on this definition, we conclude that constitutive relations with nonlocal terms can confuse the traditional separation of the roles between conservation laws and constitutive relations. The diversity of motivations for the nonlocal approaches are presented, resulting primarily from deficiencies in numerical solutions to practical problems. To illustrate these concepts, the history of nonlocal terms in the field of viscoelastic fluids is reviewed. A specific example of a viscoelastic constitutive relation that contains a stress diffusion term is applied to a simple shear flow and found not to be a physical description of any known fluid. We conclude by listing questions that should be asked of nonlocal approaches.
Continuum Modeling of Inductor Hysteresis and Eddy Current Loss Effects in Resonant Circuits
Energy Technology Data Exchange (ETDEWEB)
Pries, Jason L. [ORNL; Tang, Lixin [ORNL; Burress, Timothy A. [ORNL
2017-10-01
This paper presents experimental validation of a high-fidelity toroid inductor modeling technique. The aim of this research is to accurately model the instantaneous magnetization state and core losses in ferromagnetic materials. Quasi–static hysteresis effects are captured using a Preisach model. Eddy currents are included by coupling the associated quasi-static Everett function to a simple finite element model representing the inductor cross sectional area. The modeling technique is validated against the nonlinear frequency response from two different series RLC resonant circuits using inductors made of electrical steel and soft ferrite. The method is shown to accurately model shifts in resonant frequency and quality factor. The technique also successfully predicts a discontinuity in the frequency response of the ferrite inductor resonant circuit.
Trap effects and the continuum limit of the Hubbard model in the presence of a harmonic potential
Nigro, Davide
2017-09-01
We discuss how to perform the continuum limit of the d -dimensional Hubbard model in the presence of a harmonic confining potential at zero temperature and fixed particle number. While for d ≥3 the system can be mapped into a noninteracting two-component Fermi gas in a harmonic trap, for d =1 and 2 the two-body interaction is described by a Dirac δ . We show that the properties of this continuum limit can be put in one-to-one correspondence with those obtained by applying the trap-size scaling formalism to the confined Hubbard model in the so called dilute regime (fixed number of particles and weak confinement). The correspondence for d <3 has been tested, in the case of two particles with opposite spin, by comparing numerical exact-diagonalization results of the lattice system with those obtained in the continuum limit.
Prechtel, Alexander; Ray, Nadja; Rupp, Andreas
2017-04-01
We want to present an approach for the mathematical, mechanistic modeling and numerical treatment of processes leading to the formation, stability, and turnover of soil micro-aggregates. This aims at deterministic aggregation models including detailed mechanistic pore-scale descriptions to account for the interplay of geochemistry and microbiology, and the link to soil functions as, e.g., the porosity. We therefore consider processes at the pore scale and the mesoscale (laboratory scale). At the pore scale transport by diffusion, advection, and drift emerging from electric forces can be taken into account, in addition to homogeneous and heterogeneous reactions of species. In the context of soil micro-aggregates the growth of biofilms or other glueing substances as EPS (extracellular polymeric substances) is important and affects the structure of the pore space in space and time. This model is upscaled mathematically in the framework of (periodic) homogenization to transfer it to the mesoscale resulting in effective coefficients/parameters there. This micro-macro model thus couples macroscopic equations that describe the transport and fluid flow at the scale of the porous medium (mesoscale) with averaged time- and space-dependent coefficient functions. These functions may be explicitly computed by means of auxiliary cell problems (microscale). Finally, the pore space in which the cell problems are defined is time and space dependent and its geometry inherits information from the transport equation's solutions. The microscale problems rely on versatile combinations of cellular automata and discontiuous Galerkin methods while on the mesoscale mixed finite elements are used. The numerical simulations allow to study the interplay between these processes.
Continuum Modeling in the Physical Sciences
Groesen, van E.; Molenaar, J.
2007-01-01
Mathematical modeling—the ability to apply mathematical concepts and techniques to real-life systems—has expanded considerably over the last decades, making it impossible to cover all of its aspects in one course or textbook. Continuum Modeling in the Physical Sciences provides an extensive
Continuum mechanics the birthplace of mathematical models
Allen, Myron B
2015-01-01
Continuum mechanics is a standard course in many graduate programs in engineering and applied mathematics as it provides the foundations for the various differential equations and mathematical models that are encountered in fluid mechanics, solid mechanics, and heat transfer. This book successfully makes the topic more accessible to advanced undergraduate mathematics majors by aligning the mathematical notation and language with related courses in multivariable calculus, linear algebra, and differential equations; making connections with other areas of applied mathematics where parial differe
Continuum modeling an approach through practical examples
Muntean, Adrian
2015-01-01
This book develops continuum modeling skills and approaches the topic from three sides: (1) derivation of global integral laws together with the associated local differential equations, (2) design of constitutive laws and (3) modeling boundary processes. The focus of this presentation lies on many practical examples covering aspects such as coupled flow, diffusion and reaction in porous media or microwave heating of a pizza, as well as traffic issues in bacterial colonies and energy harvesting from geothermal wells. The target audience comprises primarily graduate students in pure and applied mathematics as well as working practitioners in engineering who are faced by nonstandard rheological topics like those typically arising in the food industry.
Wang, Zhenlin; Garikipati, Krishna
2016-01-01
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made up of active particles held together by binders and perfused by the electrolyte. Starting with the description common to the field, in terms of reaction-transport partial differential equations for ions, variants of the classical Poisson equation for electrostatics, and the heat equation, we add mechanics to the problem. Our main contribution is to model the evolution of porosity as a consequence of strains induced by intercalation, thermal expansion and mechanical stresses. Recognizing the potential for large local deformations, we have settled on the finite strain framework. In this first communication we have carried out a detailed computational study on the influence of the dynamically evolving porosity, via the electrostatic and reaction-transport coefficients, upon io...
A variational formulation of the polarizable continuum model.
Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta; Cancès, Eric; Caricato, Marco; Frisch, Michael J
2010-07-07
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most versatile among the continuum models because of the variety of properties that can be computed and the diversity of methods that can be used to describe the solute from molecular mechanics (MM) to sophisticated quantum mechanical (QM) post-self-consistent field methods or even hybrid QM/MM methods. In this contribution, we present a new formulation of PCM in terms of a free energy functional whose variational parameters include the continuum polarization (represented by the apparent surface charges), the solute's atomic coordinates and-possibly-its electronic density. The problem of finding the optimized geometry of the (polarized) solute, with the corresponding self-consistent reaction field, is recast as the minimization of this free energy functional, simultaneously with respect to all its variables. The numerous potential applications of this variational formulation of PCM are discussed, including simultaneous optimization of solute's geometry and polarization charges and extended Lagrangian dynamics. In particular, we describe in details the simultaneous optimization procedure and we include several numerical examples.
A variational formulation of the polarizable continuum model
Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta; Cancès, Eric; Caricato, Marco; Frisch, Michael J.
2010-07-01
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most versatile among the continuum models because of the variety of properties that can be computed and the diversity of methods that can be used to describe the solute from molecular mechanics (MM) to sophisticated quantum mechanical (QM) post-self-consistent field methods or even hybrid QM/MM methods. In this contribution, we present a new formulation of PCM in terms of a free energy functional whose variational parameters include the continuum polarization (represented by the apparent surface charges), the solute's atomic coordinates and—possibly—its electronic density. The problem of finding the optimized geometry of the (polarized) solute, with the corresponding self-consistent reaction field, is recast as the minimization of this free energy functional, simultaneously with respect to all its variables. The numerous potential applications of this variational formulation of PCM are discussed, including simultaneous optimization of solute's geometry and polarization charges and extended Lagrangian dynamics. In particular, we describe in details the simultaneous optimization procedure and we include several numerical examples.
Equivalent Continuum Modeling for Shock Wave Propagation in Jointed Media
Energy Technology Data Exchange (ETDEWEB)
Vorobiev, O; Antoun, T
2009-12-11
This study presents discrete and continuum simulations of shock wave propagating through jointed media. The simulations were performed using the Lagrangian hydrocode GEODYN-L with joints treated explicitly using an advanced contact algorithm. They studied both isotropic and anisotropic joint representations. For an isotropically jointed geologic medium, the results show that the properties of the joints can be combined with the properties of the intact rock to develop an equivalent continuum model suitable for analyzing wave propagation through the jointed medium. For an anisotropically jointed geologic medium, they found it difficult to develop an equivalent continuum (EC) model that matches the response derived from mesoscopic simulation. They also performed simulations of wave propagation through jointed media. Two appraoches are suggested for modeling the rock mass. In one approach, jointed are modeled explicitly in a Lagrangian framework with appropriate contact algorithms used to track motion along the interfaces. In the other approach, the effect of joints is taken into account using a constitutive model derived from mesoscopic simulations.
Boyina, Gangadhara Rao T.; Rayavarapu, Vijaya Kumar; V. V., Subba Rao
2017-02-01
The prediction of ultimate strength remains the main challenge in the simulation of the mechanical response of composite structures. This paper examines continuum damage model to predict the strength and size effects for deformation and failure response of polymer composite laminates when subjected to complex state of stress. The paper also considers how the overall results of the exercise can be applied in design applications. The continuum damage model is described and the resulting prediction of size effects are compared against the standard benchmark solutions. The stress analysis for strength prediction of rotary wing aircraft cabin door is carried out. The goal of this study is to extend the proposed continuum damage model such that it can be accurately predict the failure around stress concentration regions. The finite element-based continuum damage mechanics model can be applied to the structures and components of arbitrary configurations where analytical solutions could not be developed.
Hybrid continuum-atomistic approach to model electrokinetics in nanofluidics
Energy Technology Data Exchange (ETDEWEB)
Amani, Ehsan, E-mail: eamani@aut.ac.ir; Movahed, Saeid, E-mail: smovahed@aut.ac.ir
2016-06-07
In this study, for the first time, a hybrid continuum-atomistic based model is proposed for electrokinetics, electroosmosis and electrophoresis, through nanochannels. Although continuum based methods are accurate enough to model fluid flow and electric potential in nanofluidics (in dimensions larger than 4 nm), ionic concentration is too low in nanochannels for the continuum assumption to be valid. On the other hand, the non-continuum based approaches are too time-consuming and therefore is limited to simple geometries, in practice. Here, to propose an efficient hybrid continuum-atomistic method of modelling the electrokinetics in nanochannels; the fluid flow and electric potential are computed based on continuum hypothesis coupled with an atomistic Lagrangian approach for the ionic transport. The results of the model are compared to and validated by the results of the molecular dynamics technique for a couple of case studies. Then, the influences of bulk ionic concentration, external electric field, size of nanochannel, and surface electric charge on the electrokinetic flow and ionic mass transfer are investigated, carefully. The hybrid continuum-atomistic method is a promising approach to model more complicated geometries and investigate more details of the electrokinetics in nanofluidics. - Highlights: • A hybrid continuum-atomistic model is proposed for electrokinetics in nanochannels. • The model is validated by molecular dynamics. • This is a promising approach to model more complicated geometries and physics.
Microstructural and continuum evolution modeling of sintering.
Energy Technology Data Exchange (ETDEWEB)
Braginsky, Michael V.; Olevsky, Eugene A. (San Diego State University, San Diego, CA); Johnson, D. Lynn (Northwest University, Evanston, IL); Tikare, Veena; Garino, Terry J.; Arguello, Jose Guadalupe, Jr.
2003-12-01
All ceramics and powder metals, including the ceramics components that Sandia uses in critical weapons components such as PZT voltage bars and current stacks, multi-layer ceramic MET's, ahmindmolybdenum & alumina cermets, and ZnO varistors, are manufactured by sintering. Sintering is a critical, possibly the most important, processing step during manufacturing of ceramics. The microstructural evolution, the macroscopic shrinkage, and shape distortions during sintering will control the engineering performance of the resulting ceramic component. Yet, modeling and prediction of sintering behavior is in its infancy, lagging far behind the other manufacturing models, such as powder synthesis and powder compaction models, and behind models that predict engineering properties and reliability. In this project, we developed a model that was capable of simulating microstructural evolution during sintering, providing constitutive equations for macroscale simulation of shrinkage and distortion during sintering. And we developed macroscale sintering simulation capability in JAS3D. The mesoscale model can simulate microstructural evolution in a complex powder compact of hundreds or even thousands of particles of arbitrary shape and size by 1. curvature-driven grain growth, 2. pore migration and coalescence by surface diffusion, 3. vacancy formation, grain boundary diffusion and annihilation. This model was validated by comparing predictions of the simulation to analytical predictions for simple geometries. The model was then used to simulate sintering in complex powder compacts. Sintering stress and materials viscous module were obtained from the simulations. These constitutive equations were then used by macroscopic simulations for simulating shrinkage and shape changes in FEM simulations. The continuum theory of sintering embodied in the constitutive description of Skorohod and Olevsky was combined with results from microstructure evolution simulations to model shrinkage
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.
Transitioning a unidirectional composite computer model from mesoscale to continuum
Directory of Open Access Journals (Sweden)
Chocron Sidney
2015-01-01
Full Text Available Ballistic impact on composites has been a challenging problem as seen in the abundant literature about the subject. Continuum models usually cannot properly predict deflection history on the back of the target while at the same time giving reasonable ballistic limits. According to the authors the main reason is that, while continuum models are very good at reproducing the elastic characteristics of the laminate, the models do not capture the behaviour of the “failed” material. A “failed” composite can still be very effective in stopping a projectile, because it can behave very similar to a dry woven fabric. The failure aspect is much easier to capture realistically with a mesoscale model. These models explicitly contain yarns and matrix allowing the matrix to fail while the yarns stay intact and continue to offer resistance to the projectile. This paper summarizes the work performed by the authors on the computationally expensive mesoscale models and, using them as benchmark computations, describes the first steps towards obtaining more computationally effective models that still keep the right physics of the impact.
Improta, Roberto; Scalmani, Giovanni; Frisch, Michael J; Barone, Vincenzo
2007-08-21
A state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of emission energies has been developed and coded in the framework of the so called polarizable continuum model (PCM). The new model allows for a rigorous and effective treatment of dynamical solvent effects in the computation of fluorescence and phosphorescence spectra in solution, and it can be used for studying different relaxation time regimes. SS and conventional linear response (LR) models have been compared by computing the emission energies for different benchmark systems (formaldehyde in water and three coumarin derivatives in ethanol). Special attention is given to the influence of dynamical solvation effects on LR geometry optimizations in solution. The results on formaldehyde point out the complementarity of LR and SS approaches and the advantages of the latter model especially for polar solvents and/or weak transitions. The computed emission energies for coumarin derivatives are very close to their experimental counterparts, pointing out the importance of a proper treatment of nonequilibrium solvent effects on both the excited and the ground state energies. The availability of SS-PCM/TD-DFT models for the study of absorption and emission processes allows for a consistent treatment of a number of different spectroscopic properties in solution.
Cappelli, Chiara; Lipparini, Filippo; Bloino, Julien; Barone, Vincenzo
2011-09-14
We present a newly developed and implemented methodology to perturbatively evaluate anharmonic vibrational frequencies and infrared (IR) intensities of solvated systems described by means of the polarizable continuum model (PCM). The essential aspects of the theoretical model and of the implementation are described and some numerical tests are shown, with special emphasis towards the evaluation of IR intensities, for which the quality of the present method is compared to other methodologies widely used in the literature. Proper account of an incomplete solvation regime in the treatment of the molecular vibration is also considered, as well as inclusion of the coupling between the solvent and the probing field (cavity field effects). In order to assess the quality of our approach, comparison with experimental findings is reported for selected cases. © 2011 American Institute of Physics
Cappelli, Chiara; Lipparini, Filippo; Bloino, Julien; Barone, Vincenzo
2011-09-01
We present a newly developed and implemented methodology to perturbatively evaluate anharmonic vibrational frequencies and infrared (IR) intensities of solvated systems described by means of the polarizable continuum model (PCM). The essential aspects of the theoretical model and of the implementation are described and some numerical tests are shown, with special emphasis towards the evaluation of IR intensities, for which the quality of the present method is compared to other methodologies widely used in the literature. Proper account of an incomplete solvation regime in the treatment of the molecular vibration is also considered, as well as inclusion of the coupling between the solvent and the probing field (cavity field effects). In order to assess the quality of our approach, comparison with experimental findings is reported for selected cases.
Hybrid continuum-atomistic approach to model electrokinetics in nanofluidics.
Amani, Ehsan; Movahed, Saeid
2016-06-07
In this study, for the first time, a hybrid continuum-atomistic based model is proposed for electrokinetics, electroosmosis and electrophoresis, through nanochannels. Although continuum based methods are accurate enough to model fluid flow and electric potential in nanofluidics (in dimensions larger than 4 nm), ionic concentration is too low in nanochannels for the continuum assumption to be valid. On the other hand, the non-continuum based approaches are too time-consuming and therefore is limited to simple geometries, in practice. Here, to propose an efficient hybrid continuum-atomistic method of modelling the electrokinetics in nanochannels; the fluid flow and electric potential are computed based on continuum hypothesis coupled with an atomistic Lagrangian approach for the ionic transport. The results of the model are compared to and validated by the results of the molecular dynamics technique for a couple of case studies. Then, the influences of bulk ionic concentration, external electric field, size of nanochannel, and surface electric charge on the electrokinetic flow and ionic mass transfer are investigated, carefully. The hybrid continuum-atomistic method is a promising approach to model more complicated geometries and investigate more details of the electrokinetics in nanofluidics. Copyright © 2016 Elsevier B.V. All rights reserved.
Bi, Ting-Jun; Xu, Long-Kun; Wang, Fan; Ming, Mei-Jun; Li, Xiang-Yuan
2017-12-13
Nonequilibrium solvation effects need to be treated properly in the study of electronic absorption processes of solutes since solvent polarization is not in equilibrium with the excited-state charge density of the solute. In this work, we developed a state specific (SS) method based on the novel nonequilibrium solvation model with constrained equilibrium manipulation to account for solvation effects in electronic absorption processes. Time-dependent density functional theory (TD-DFT) is adopted to calculate electronic excitation energies and a polarizable continuum model is employed in the treatment of bulk solvent effects on both the ground and excited electronic states. The equations based on this novel nonequilibrium solvation model in the framework of TDDFT to calculate vertical excitation energy are presented and implemented in the Q-Chem package. The implementation is validated by comparing reorganization energies for charge transfer excitations between two atoms obtained from Q-Chem and those obtained using a two-sphere model. Solvent effects on electronic transitions of coumarin 153 (C153), acetone, pyridine, (2E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (DMHP), and uracil in different solvents are investigated using the newly developed code. Our results show that the obtained vertical excitation energies as well as spectral shifts generally agree better with the available experimental values than those obtained using the traditional nonequlibrium solvation model. This new model is thus appropriate to study nonequilibrium excitation processes in solution.
Coupling of nonlocal and local continuum models by the Arlequinapproach
Han, Fei
2011-08-09
The objective of this work is to develop and apply the Arlequin framework to couple nonlocal and local continuum mechanical models. A mechanically-based model of nonlocal elasticity, which involves both contact and long-range forces, is used for the \\'fine scale\\' description in which nonlocal interactions are considered to have non-negligible effects. Classical continuum mechanics only involving local contact forces is introduced for the rest of the structure where these nonlocal effects can be neglected. Both models overlap in a coupling subdomain called the \\'gluing area\\' in which the total energy is separated into nonlocal and local contributions by complementary weight functions. A weak compatibility is ensured between kinematics of both models using Lagrange multipliers over the gluing area. The discrete formulation of this specific Arlequin coupling framework is derived and fully described. The validity and limits of the technique are demonstrated through two-dimensional numerical applications and results are compared against those of the fully nonlocal elasticity method. © 2011 John Wiley & Sons, Ltd.
Continuum effects in neutron-drip-line oxygen isotopes
Fossez, K.; Rotureau, J.; Michel, N.; Nazarewicz, W.
2017-01-01
The binding-energy pattern along the neutron-rich oxygen chain, governed by an interplay between shell effects and many-body correlations impacted by strong couplings to one- and two-neutron continuum, make these isotopes a unique testing ground for nuclear models. In this work, we investigate ground states and low-lying excited states of $^{23-28}$O using the complex-energy Gamow Shell Model and Density Matrix Renormalization Group method with a finite-range two-body interaction optimized to...
Bursts and shocks in a continuum shell model
DEFF Research Database (Denmark)
Andersen, Ken Haste; Bohr, Tomas; Jensen, M.H.
1998-01-01
We study a burst event, i.e., the evolution of an initial condition having support only in a finite interval of k-space, in the continuum shell model due to Parisi. We show that the continuum equation without forcing or dissipation can be explicitly written in characteristic form and that the right...... and left moving parts can be solved exactly. When this is supplemented by the approximate shock condition it is possible to find the symptotic form of the burst....
A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION.
Finch, Craig; Clarke, Thomas; Hickman, James J
2013-07-01
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.
Perspective: Polarizable continuum models for quantum-mechanical descriptions.
Lipparini, Filippo; Mennucci, Benedetta
2016-04-28
Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalizations to environments beyond common solvents are also critically presented and discussed. Finally, some possible new theoretical approaches and numerical strategies are suggested to overcome the obstacles which still prevent a full exploitation of these models.
Perspective: Polarizable continuum models for quantum-mechanical descriptions
Lipparini, Filippo; Mennucci, Benedetta
2016-04-01
Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalizations to environments beyond common solvents are also critically presented and discussed. Finally, some possible new theoretical approaches and numerical strategies are suggested to overcome the obstacles which still prevent a full exploitation of these models.
Continuum Modeling of Biological Network Formation
Albi, Giacomo
2017-04-10
We present an overview of recent analytical and numerical results for the elliptic–parabolic system of partial differential equations proposed by Hu and Cai, which models the formation of biological transportation networks. The model describes the pressure field using a Darcy type equation and the dynamics of the conductance network under pressure force effects. Randomness in the material structure is represented by a linear diffusion term and conductance relaxation by an algebraic decay term. We first introduce micro- and mesoscopic models and show how they are connected to the macroscopic PDE system. Then, we provide an overview of analytical results for the PDE model, focusing mainly on the existence of weak and mild solutions and analysis of the steady states. The analytical part is complemented by extensive numerical simulations. We propose a discretization based on finite elements and study the qualitative properties of network structures for various parameter values.
A New Conceptual Model for the Continuum of Land Rights
African Journals Online (AJOL)
Akrofi
Abstract. This paper presents a new conceptual model for the land rights continuum. In developing the argument for the proposed model, the theoretical assumptions of the former model are challenged and an understanding of land rights and tenure elements is explored. The evolutionary approach is rejected in order to ...
The continuum shell-model neutron states of Pb
Indian Academy of Sciences (India)
model states with the collective vibrational states from giant resonances. The particle-vibration coupling model can be applied to understand the spreading pattern of the shell-model states lying in continuum region. The single-particle states are ...
Shape Modeling of a Concentric-tube Continuum Robot
DEFF Research Database (Denmark)
Bai, Shaoping; Xing, Charles Chuhao
2012-01-01
is modeled on the basis of energy approach for both the in-plane and out-plane cases. The torsional influences on the shape of the concentric-tube robots are considered. An experimental device was build for the model validation. The results of simulation and experiments are included and analyzed.......Concentric-tube continuum robots feature with simple and compact structures and have a great potential in medical applications. The paper is concerned with the shape modeling of a type of concentric-tube continuum robot built with a collection of super-elastic NiTiNol tubes. The mechanics...
Lourenço, P.B.; Rots, J.G.
1998-01-01
Results of using recently developed material models for the analysis of masonry structures are shown. Both interface modeling, in which masonry components (units and joints) are represented, as continuum modeling, in which masonry is represented as a homogeneous continuum, are addressed. It is shown
Evaluation the Effectiveness of the US Navy Leadership Continuum Curricula
National Research Council Canada - National Science Library
Duncan-White, Delores
1997-01-01
.... A Leadership Continuum Survey Questionnaire was developed to identified and analyze the student's attitudes concerning the effectiveness of the knowledge and skills taught in the course and how these...
A continuum method for modeling surface tension
Brackbill, J. U.; Kothe, D. B.; Zemach, C.
1992-01-01
In the novel method presented for modeling the effects of surface tension on fluid motion, the interfaces between fluids with different, color-represented properties are finite-thickness transition regions across which the color varies continuously. A force density proportional to the surface curvature of constant color is defined at each point in the transition region; this force-density is normalized in such a way that the conventional description of surface tension on an interface is recovered when the ratio of local transition-reion thickness to local curvature radius approaches zero. The properties of the method are illustrated by computational results for 2D flows.
Framework to Assess Multiclass Continuum Traffic Flow Models
van Wageningen-Kessels, F.L.M.
2016-01-01
Since the beginning of this millennium, many models of multiclass continuum traffic flow have been proposed. A set of qualitative requirements is presented for this type of model, including nonincreasing density–speed relationships and anisotropy. The requirements are cast into a framework that
The significance of turbulent flow representation in single-continuum models
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.
The continuum model of selection in human tumors: general paradigm or niche product?
Leedham, Simon; Tomlinson, Ian
2012-07-01
Berger and colleagues recently proposed a continuum model of how somatic mutations cause tumors to grow, thus supplementing the established binary models, such as oncogene activation and "two hits" at tumor suppressor loci. In the basic continuum model, decreases or increases in gene function, short of full inactivation or activation, impact linearly on cancer development. An extension, called the fail-safe model, envisaged an optimum level of gene derangement for tumor growth, but proposed that the cell gained protection from tumorigenesis because additional mutations caused excessive derangement. Most of the evidence in support of the continuum model came from Pten mutant mice rather than humans. In this article, we assess the validity and applicability of the continuum and fail-safe models. We suggest that the latter is of limited use: In part, it restates the existing "just right" of optimum intermediate gene derangement in tumorigenesis, and in part it is inherently implausible that a cell should avoid becoming cancerous only when it is some way down the road to that state. In contrast, the basic continuum model is a very useful addition to the other genetic models of tumorigenesis, especially in certain scenarios. Fittingly for a quantitative model, we propose that the continuum model is most likely to apply where multiple, cancer-promoting mutations have relatively small, additive effects, either through the well-established case of additive germline predisposition alleles or in a largely hypothetical situation where cancers may have acquired several somatic "mini-driver" mutations, each with weaker effects than classical tumor suppressors or fully activated oncogenes. ©2012 AACR.
Continuum model for chiral induced spin selectivity in helical molecules
Energy Technology Data Exchange (ETDEWEB)
Medina, Ernesto [Centro de Física, Instituto Venezolano de Investigaciones Científicas, 21827, Caracas 1020 A (Venezuela, Bolivarian Republic of); Groupe de Physique Statistique, Institut Jean Lamour, Université de Lorraine, 54506 Vandoeuvre-les-Nancy Cedex (France); Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); González-Arraga, Luis A. [IMDEA Nanoscience, Cantoblanco, 28049 Madrid (Spain); Finkelstein-Shapiro, Daniel; Mujica, Vladimiro [Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); Berche, Bertrand [Centro de Física, Instituto Venezolano de Investigaciones Científicas, 21827, Caracas 1020 A (Venezuela, Bolivarian Republic of); Groupe de Physique Statistique, Institut Jean Lamour, Université de Lorraine, 54506 Vandoeuvre-les-Nancy Cedex (France)
2015-05-21
A minimal model is exactly solved for electron spin transport on a helix. Electron transport is assumed to be supported by well oriented p{sub z} type orbitals on base molecules forming a staircase of definite chirality. In a tight binding interpretation, the spin-orbit coupling (SOC) opens up an effective π{sub z} − π{sub z} coupling via interbase p{sub x,y} − p{sub z} hopping, introducing spin coupled transport. The resulting continuum model spectrum shows two Kramers doublet transport channels with a gap proportional to the SOC. Each doubly degenerate channel satisfies time reversal symmetry; nevertheless, a bias chooses a transport direction and thus selects for spin orientation. The model predicts (i) which spin orientation is selected depending on chirality and bias, (ii) changes in spin preference as a function of input Fermi level and (iii) back-scattering suppression protected by the SO gap. We compute the spin current with a definite helicity and find it to be proportional to the torsion of the chiral structure and the non-adiabatic Aharonov-Anandan phase. To describe room temperature transport, we assume that the total transmission is the result of a product of coherent steps.
Second-order continuum traffic flow model
Wagner, C.; Hoffmann, C.; Sollacher, R.; Wagenhuber, J.; Schürmann, B.
1996-11-01
A second-order traffic flow model is derived from microscopic equations and is compared to existing models. In order to build in different driver characteristics on the microscopic level, we exploit the idea of an additional phase-space variable, called the desired velocity originally introduced by Paveri-Fontana [Trans. Res. 9, 225 (1975)]. By taking the moments of Paveri-Fontana's Boltzmann-like ansatz, a hierachy of evolution equations is found. This hierarchy is closed by neglecting cumulants of third and higher order in the cumulant expansion of the distribution function, thus leading to Euler-like traffic equations. As a consequence of the desired velocity, we find dynamical quantities, which are the mean desired velocity, the variance of the desired velocity, and the covariance of actual and desired velocity. Through these quantities an alternative explanation for the onset of traffic clusters can be given, i.e., a spatial variation of the variance of the desired velocity can cause the formation of a traffic jam. Furthermore, by taking into account the finite car length, Paveri-Fontana's equation is generalized to the high-density regime eventually producing corrections to the macroscopic equations. The relevance of the present dynamic quantities is demonstrated by numerical simulations.
Challenges in Continuum Modelling of Intergranular Fracture
DEFF Research Database (Denmark)
Coffman, Valerie; Sethna, James P.; Ingraffea, A. R.
2011-01-01
Intergranular fracture in polycrystals is often simulated by finite elements coupled to a cohesive zone model for the interfaces, requiring cohesive laws for grain boundaries as a function of their geometry. We discuss three challenges in understanding intergranular fracture in polycrystals. First......, 3D grain boundary geometries comprise a five-dimensional space. Second, the energy and peak stress of grain boundaries have singularities for all commensurate grain boundaries, especially those with short repeat distances. Thirdly, fracture nucleation and growth depend not only upon the properties...... properties. To address the last challenge, we demonstrate a method for atomistically extracting the fracture properties of geometrically complex local regions on the fly from within a finite element simulation....
Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals
Directory of Open Access Journals (Sweden)
Josefredo R. Pliego Jr
2006-06-01
Full Text Available Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its representation through the volume and surface polarization charges. The Poisson equation for a dielectric was obtained and we have also derived and discuss the apparent surface charge method and its application for free energy of solvation calculations.
A Continuum Poisson-Boltzmann Model for Membrane Channel Proteins.
Xiao, Li; Diao, Jianxiong; Greene, D'Artagnan; Wang, Junmei; Luo, Ray
2017-07-11
Membrane proteins constitute a large portion of the human proteome and perform a variety of important functions as membrane receptors, transport proteins, enzymes, signaling proteins, and more. Computational studies of membrane proteins are usually much more complicated than those of globular proteins. Here, we propose a new continuum model for Poisson-Boltzmann calculations of membrane channel proteins. Major improvements over the existing continuum slab model are as follows: (1) The location and thickness of the slab model are fine-tuned based on explicit-solvent MD simulations. (2) The highly different accessibilities in the membrane and water regions are addressed with a two-step, two-probe grid-labeling procedure. (3) The water pores/channels are automatically identified. The new continuum membrane model is optimized (by adjusting the membrane probe, as well as the slab thickness and center) to best reproduce the distributions of buried water molecules in the membrane region as sampled in explicit water simulations. Our optimization also shows that the widely adopted water probe of 1.4 Å for globular proteins is a very reasonable default value for membrane protein simulations. It gives the best compromise in reproducing the explicit water distributions in membrane channel proteins, at least in the water accessible pore/channel regions. Finally, we validate the new membrane model by carrying out binding affinity calculations for a potassium channel, and we observe good agreement with the experimental results.
Numerical simulation of asphalt mixtures fracture using continuum models
Szydłowski, Cezary; Górski, Jarosław; Stienss, Marcin; Smakosz, Łukasz
2018-01-01
The paper considers numerical models of fracture processes of semi-circular asphalt mixture specimens subjected to three-point bending. Parameter calibration of the asphalt mixture constitutive models requires advanced, complex experimental test procedures. The highly non-homogeneous material is numerically modelled by a quasi-continuum model. The computational parameters are averaged data of the components, i.e. asphalt, aggregate and the air voids composing the material. The model directly captures random nature of material parameters and aggregate distribution in specimens. Initial results of the analysis are presented here.
Modeling the elastic energy of alloys: Potential pitfalls of continuum treatments.
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
From cells to tissue: A continuum model of epithelial mechanics
Ishihara, Shuji; Marcq, Philippe; Sugimura, Kaoru
2017-08-01
A two-dimensional continuum model of epithelial tissue mechanics was formulated using cellular-level mechanical ingredients and cell morphogenetic processes, including cellular shape changes and cellular rearrangements. This model incorporates stress and deformation tensors, which can be compared with experimental data. Focusing on the interplay between cell shape changes and cell rearrangements, we elucidated dynamical behavior underlying passive relaxation, active contraction-elongation, and tissue shear flow, including a mechanism for contraction-elongation, whereby tissue flows perpendicularly to the axis of cell elongation. This study provides an integrated scheme for the understanding of the orchestration of morphogenetic processes in individual cells to achieve epithelial tissue morphogenesis.
A 3D Orthotropic Elastic Continuum Damage Material Model
Energy Technology Data Exchange (ETDEWEB)
English, Shawn Allen [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Brown, Arthur A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)
2013-08-01
A three dimensional orthotropic elastic constitutive model with continuum damage is implemented for polymer matrix composite lamina. Damage evolves based on a quadratic homogeneous function of thermodynamic forces in the orthotropic planes. A small strain formulation is used to assess damage. In order to account for large deformations, a Kirchhoff material formulation is implemented and coded for numerical simulation in Sandia’s Sierra Finite Element code suite. The theoretical formulation is described in detail. An example of material parameter determination is given and an example is presented.
VCMM: a visual tool for continuum molecular modeling.
Bai, Shiyang; Lu, Benzhuo
2014-05-01
This paper describes the design and function of a visualization tool, VCMM, for visualizing and analyzing data, and interfacing solvers for generic continuum molecular modeling. In particular, an emphasis of the program is to treat the data set based on unstructured mesh as used in finite/boundary element simulations, which largely enhances the capabilities of current visualization tools in this area that only support structured mesh. VCMM is segmented into molecular, meshing and numerical modules. The capabilities of molecular module include molecular visualization and force field assignment. Meshing module contains mesh generation, analysis and visualization tools. Numerical module currently provides a few finite/boundary element solvers of continuum molecular modeling, and contains several common visualization tools for the numerical result such as line and plane interpolations, surface probing, volume rendering and stream rendering. Three modules can exchange data with each other and carry out a complete process of modeling. Interfaces are also designed in order to facilitate usage of other mesh generation tools and numerical solvers. We develop a technique to accelerate data retrieval and have combined many graphical techniques in visualization. VCMM is highly extensible, and users can obtain more powerful functions by introducing relevant plug-ins. VCMM can also be useful in other fields such as computational quantum chemistry, image processing, and material science. Copyright © 2014 Elsevier Inc. All rights reserved.
Fractal continuum model for tracer transport in a porous medium.
Herrera-Hernández, E C; Coronado, M; Hernández-Coronado, H
2013-12-01
A model based on the fractal continuum approach is proposed to describe tracer transport in fractal porous media. The original approach has been extended to treat tracer transport and to include systems with radial and uniform flow, which are cases of interest in geoscience. The models involve advection due to the fluid motion in the fractal continuum and dispersion whose mathematical expression is taken from percolation theory. The resulting advective-dispersive equations are numerically solved for continuous and for pulse tracer injection. The tracer profile and the tracer breakthrough curve are evaluated and analyzed in terms of the fractal parameters. It has been found in this work that anomalous transport frequently appears, and a condition on the fractal parameter values to predict when sub- or superdiffusion might be expected has been obtained. The fingerprints of fractality on the tracer breakthrough curve in the explored parameter window consist of an early tracer breakthrough and long tail curves for the spherical and uniform flow cases, and symmetric short tailed curves for the radial flow case.
A continuum of care model for postpartum hemorrhage.
Geller, Stacie E; Adams, Marci G; Miller, Suellen
2007-01-01
The leading cause of maternal mortality is hemorrhage, generally occurring in the postpartum period. Current levels of PPH-related morbidity and mortality in low-resource settings result from institutional, environmental, cultural and social barriers to providing skilled care and preventing, diagnosing and treating PPH. Conventional uterotonics to prevent PPH are typically not available or practical for use in low-resource settings. In such deliveries, most often taking place at home or in rural health centers, underestimation of blood loss leads to a delay in diagnosis. Deficiencies in communication and transportation infrastructure impede transfer to a higher level of care. Inability to stabilize a patient who is in hemorrhagic shock rapidly results in death. To address these individual factors, we propose a continuum of care model for PPH, including routine use of prophylactic misoprostol or other appropriate uterotonic, a standardized means of blood loss assessment, availability of a non-pneumatic anti-shock garment, and systemization of communication, transportation, and referral. Such a multifaceted, systematic, contextualized PPH continuum of care approach may have the greatest impact for saving women's lives. This model should be developed and tested to be region-specific.
A continuum model for dynamic analysis of the Space Station
Thomas, Segun
1989-01-01
Dynamic analysis of the International Space Station using MSC/NASTRAN had 1312 rod elements, 62 beam elements, 489 nodes and 1473 dynamic degrees of freedom. A realtime, man-in-the-loop simulation of such a model is impractical. This paper discusses the mathematical model for realtime dynamic simulation of the Space Station. Several key questions in structures and structural dynamics are addressed. First, to achieve a significant reduction in the number of dynamic degrees of freedom, a continuum equivalent representation of the Space Station truss structure which accounted for the unsymmetry of the basic configuration and resulted in the coupling of extensional and transverse deformation, is developed. Next, dynamic equations for the continuum equivalent of the Space Station truss structure are formulated using a matrix version of Kane's dynamical equations. Flexibility is accounted for by using a theory that accommodates extension, bending in two principal planes and shear displacement. Finally, constraint equations suitable for dynamic analysis of flexible bodies with closed loop configuration are developed and solution of the resulting system of equations is based on the zero eigenvalue theorem.
A Cyclical Approach to Continuum Modeling: A Conceptual Model of Diabetic Foot Care
Directory of Open Access Journals (Sweden)
Martha L. Carvour
2017-12-01
Full Text Available “Cascade” or “continuum” models have been developed for a number of diseases and conditions. These models define the desired, successive steps in care for that disease or condition and depict the proportion of the population that has completed each step. These models may be used to compare care across subgroups or populations and to identify and evaluate interventions intended to improve outcomes on the population level. Previous cascade or continuum models have been limited by several factors. These models are best suited to processes with stepwise outcomes—such as screening, diagnosis, and treatment—with a single defined outcome (e.g., treatment or cure for each member of the population. However, continuum modeling is not well developed for complex processes with non-sequential or recurring steps or those without singular outcomes. As shown here using the example of diabetic foot care, the concept of continuum modeling may be re-envisioned with a cyclical approach. Cyclical continuum modeling may permit incorporation of non-sequential and recurring steps into a single continuum, while recognizing the presence of multiple desirable outcomes within the population. Cyclical models may simultaneously represent the distribution of clinical severity and clinical resource use across a population, thereby extending the benefits of traditional continuum models to complex processes for which population-based monitoring is desired. The models may also support communication with other stakeholders in the process of care, including health care providers and patients.
A continuum damage model for delaminations in laminated composites
Zou, Z.; Reid, S. R.; Li, S.
2003-02-01
Delamination, a typical mode of interfacial damage in laminated composites, has been considered in the context of continuum damage mechanics in this paper. Interfaces where delaminations could occur are introduced between the constituent layers. A simple but appropriate continuum damage representation is proposed. A single scalar damage parameter is employed and the degradation of the interface stiffness is established. Use has been made of the concept of a damage surface to derive the damage evolution law. The damage surface is constructed so that it combines the conventional stress-based and fracture-mechanics-based failure criteria which take account of mode interaction in mixed-mode delamination problems. The damage surface shrinks as damage develops and leads to a softening interfacial constitutive law. By adjusting the shrinkage rate of the damage surface, various interfacial constitutive laws found in the literature can be reproduced. An incremental interfacial constitutive law is also derived for use in damage analysis of laminated composites, which is a non-linear problem in nature. Numerical predictions for problems involving a DCB specimen under pure mode I delamination and mixed-mode delamination in a split beam are in good agreement with available experimental data or analytical solutions. The model has also been applied to the prediction of the failure strength of overlap ply-blocking specimens. The results have been compared with available experimental and alternative theoretical ones and discussed fully.
Schutyser, M.A.I.; Schutyser, M.A.I.; Briels, Willem J.; Boom, R.M.; Boom, R.M.; Rinzema, A.
2004-01-01
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
An extended continuum model considering optimal velocity change with memory and numerical tests
Qingtao, Zhai; Hongxia, Ge; Rongjun, Cheng
2018-01-01
In this paper, an extended continuum model of traffic flow is proposed with the consideration of optimal velocity changes with memory. The new model's stability condition and KdV-Burgers equation considering the optimal velocities change with memory are deduced through linear stability theory and nonlinear analysis, respectively. Numerical simulation is carried out to study the extended continuum model, which explores how optimal velocity changes with memory affected velocity, density and energy consumption. Numerical results show that when considering the effects of optimal velocity changes with memory, the traffic jams can be suppressed efficiently. Both the memory step and sensitivity parameters of optimal velocity changes with memory will enhance the stability of traffic flow efficiently. Furthermore, numerical results demonstrates that the effect of optimal velocity changes with memory can avoid the disadvantage of historical information, which increases the stability of traffic flow on road, and so it improve the traffic flow stability and minimize cars' energy consumptions.
Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations.
McCann, Billy W; McFarland, Stuart; Acevedo, Orlando
2015-08-13
Experimental free energies of tautomerization, ΔGT, were used to benchmark the gas-phase predictions of 17 different quantum mechanical methods and eight basis sets for seven keto-enol tautomer pairs dominated by their enolic form. The G4 method and M06/6-31+G(d,p) yielded the most accurate results, with mean absolute errors (MAE's) of 0.95 and 0.71 kcal/mol, respectively. Using these two theory levels, the solution-phase ΔGT values for 23 unique tautomer pairs composed of aliphatic ketones, β-dicarbonyls, and heterocycles were computed in multiple protic and aprotic solvents. The continuum solvation models, namely, polarizable continuum model (PCM), polarizable conductor calculation model (CPCM), and universal solvation model (SMD), gave relatively similar MAE's of ∼1.6-1.7 kcal/mol for G4 and ∼1.9-2.0 kcal/mol with M06/6-31+G(d,p). Partitioning the tautomer pairs into their respective molecular types, that is, aliphatic ketones, β-dicarbonyls, and heterocycles, and separating out the aqueous versus nonaqueous results finds G4/PCM utilizing the UA0 cavity to be the overall most accurate combination. Free energies of activation, ΔG(‡), for the base-catalyzed keto-enol interconversion of 2-nitrocyclohexanone were also computed using six bases and five solvents. The M06/6-31+G(d,p) reproduced the ΔG(‡) with MAE's of 1.5 and 1.8 kcal/mol using CPCM and SMD, respectively, for all combinations of base and solvent. That specific enolization was previously proposed to proceed via a concerted mechanism in less polar solvents but shift to a stepwise mechanism in more polar solvents. However, the current calculations suggest that the stepwise mechanism operates in all solvents.
Continuum and discrete approach in modeling biofilm development and structure: a review.
Mattei, M R; Frunzo, L; D'Acunto, B; Pechaud, Y; Pirozzi, F; Esposito, G
2017-07-24
The scientific community has recognized that almost 99% of the microbial life on earth is represented by biofilms. Considering the impacts of their sessile lifestyle on both natural and human activities, extensive experimental activity has been carried out to understand how biofilms grow and interact with the environment. Many mathematical models have also been developed to simulate and elucidate the main processes characterizing the biofilm growth. Two main mathematical approaches for biomass representation can be distinguished: continuum and discrete. This review is aimed at exploring the main characteristics of each approach. Continuum models can simulate the biofilm processes in a quantitative and deterministic way. However, they require a multidimensional formulation to take into account the biofilm spatial heterogeneity, which makes the models quite complicated, requiring significant computational effort. Discrete models are more recent and can represent the typical multidimensional structural heterogeneity of biofilm reflecting the experimental expectations, but they generate computational results including elements of randomness and introduce stochastic effects into the solutions.
Continuum damage modeling through theoretical and experimental pressure limit formulas
Directory of Open Access Journals (Sweden)
Fatima Majid
2018-01-01
Full Text Available In this paper, we developed a mathematical modeling to represent the damage of thermoplastic pipes. On the one hand, we adapted the theories of the rupture pressure to fit the High Density Polyethylene (HDPE case. Indeed, the theories for calculating the rupture pressure are multiple, designed originally for steels and alloys. For polymer materials, we have found that these theories can be adapted using a coefficient related to the nature of the studied material. The HDPE is characterized by two important values of pressure, deduced from the ductile form of the internal pressures evolution until burst. For this reason, we have designed an alpha coefficient taking into account these two pressures and giving a good approximation of the evolution of the experimental burst pressures through the theoretically corrected ones, using Faupel㒒s pressure formula. Then, we can deduce the evolution of the theoretical damage using the calculated pressures. On the other hand, two other mathematical models were undertaken. The first one has given rise to an adaptive model referring to an expression of the pressure as a function of the life fraction, the characteristic pressures and the critical life fraction. The second model represents a continuum damage model incorporating the pressure equations as a function of the life fraction and based on the burst pressure�s static damage model. These models represent important tools for industrials to assess the failure of thermoplastic pipes and proceed quick checks
Energy Technology Data Exchange (ETDEWEB)
Zimmerman, Jonathan A.; Jones, Reese E.; Templeton, Jeremy Alan; McDowell, David L.; Mayeur, Jason R.; Tucker, Garritt J.; Bammann, Douglas J.; Gao, Huajian
2008-09-01
Materials with characteristic structures at nanoscale sizes exhibit significantly different mechani-cal responses from those predicted by conventional, macroscopic continuum theory. For example,nanocrystalline metals display an inverse Hall-Petch effect whereby the strength of the materialdecreases with decreasing grain size. The origin of this effect is believed to be a change in defor-mation mechanisms from dislocation motion across grains and pileup at grain boundaries at mi-croscopic grain sizes to rotation of grains and deformation within grain boundary interface regionsfor nanostructured materials. These rotational defects are represented by the mathematical conceptof disclinations. The ability to capture these effects within continuum theory, thereby connectingnanoscale materials phenomena and macroscale behavior, has eluded the research community.The goal of our project was to develop a consistent theory to model both the evolution ofdisclinations and their kinetics. Additionally, we sought to develop approaches to extract contin-uum mechanical information from nanoscale structure to verify any developed continuum theorythat includes dislocation and disclination behavior. These approaches yield engineering-scale ex-pressions to quantify elastic and inelastic deformation in all varieties of materials, even those thatpossess highly directional bonding within their molecular structures such as liquid crystals, cova-lent ceramics, polymers and biological materials. This level of accuracy is critical for engineeringdesign and thermo-mechanical analysis is performed in micro- and nanosystems. The researchproposed here innovates on how these nanoscale deformation mechanisms should be incorporatedinto a continuum mechanical formulation, and provides the foundation upon which to develop ameans for predicting the performance of advanced engineering materials.4 AcknowledgmentThe authors acknowledge helpful discussions with Farid F. Abraham, Youping Chen, Terry J
Directory of Open Access Journals (Sweden)
Rocha Willian R.
2000-01-01
Full Text Available The cis -> trans isomerization of the d8 square planar [Pt(Cl(SnCl3(PH32 ] compound was investigated at the MP4(SDQ//MP2 level of theory. The optimized structures located on the gas-phase potential energy surface indicate that this reaction proceeds through a quasi-tetrahedral transition state. The influence of electronic effects of the ligands on the reaction mechanism was investigated with the Charge Decomposition Analysis (CDA method, which gave support to understand the strong trans effect of the SnCl3 ligand. The solvent effect on the gas phase energy reaction was evaluated using the SCRF and IPCM continuum models. In both cases, an increase on the energy barrier for the process was observed and, the thermodynamical stability of the cis and trans isomers was changed upon solvation.
Nonlinear modeling of crystal system transition of black phosphorus using continuum-DFT model.
Setoodeh, AliReza; Farahmand, Hamed
2017-11-13
In this paper, nonlinear behavior of black phosphorus crystals is investigated in tandem with dispersion corrected density functional theory (DFT-D) analysis under uniaxial loading. According to the distinguished anisotropic behavior of black phosphorus due to its morphological anisotropy, a hyperelastic anisotropic (HA) model named continuum-DFT is established to predict nonlinear behavior of the material. In this respect, uniaxial tensile Cauchy stresses are employed on both the DFT-D and HA models along zig-zag direction. Simultaneously, the transition of crystal system is recognized in about 4.5 GPa of the applied uniaxial tensile stress on the DFT-D simulation in the nonlinear region. In order to develop the nonlinear continuum model, unknown constants are surveyed with optimized least square technique. In this regard, the continuum model is obtained to reproduce the Cauchy stress-stretch and density of strain energy-stretch results of the DFT-D simulation. Consequently, the modified HA model is introduced to characterize the nonlinear behavior of black phosphorus. More importantly, the specific transition of crystal system is successfully predicted in the new modified continuum-DFT model. The results reveal that the modified continuum model is well defined to replicate the nonlinear behavior of black phosphorus. © 2017 IOP Publishing Ltd.
Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment
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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, 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.
Continuum damage modeling in ductile materials using level sets
de Brauer, Alexia; Udaykumar, H. S.
2017-06-01
Ductile materials under high-velocity impact undergo large deformation and eventually damage. Damage alters the mechanical behavior of the materials and can lead to fracture and fragmentation. This work proposes a general Eulerian framework to model fracture and interfacial debonding in ductile materials. The current effort focuses on a plate impact problem, where a crack forms due to damage accumulation causing a discontinuity in the material. Damage accumulation is described by the continuum damage models. The level set approach is adopted for both tracking the sharp material interfaces and creating the crack. Results are found to be in good agreement with experimental data and two other commercial codes, CTH and EPIC. Also, damage is considered at the interfaces between two bonded materials, such as particles embedded in a matrix in a composite material. The progressive decohesion of the interfaces due to dynamic loading is simulated via a cohesive zone model. The result shows the ability of the code to handle the separation of the interfaces and create voids. This work has been funded from the AFRL-RW, Computational Mechanics Branch, Eglin AFB, Program Manager: Dr. Angela Diggs.
Investigation of Coupled model of Pore network and Continuum in shale gas
Cao, G.; Lin, M.
2016-12-01
Flow in shale spanning over many scales, makes the majority of conventional treatment methods disabled. For effectively simulating, a coupled model of pore-scale and continuum-scale was proposed in this paper. Based on the SEM image, we decompose organic-rich-shale into two subdomains: kerogen and inorganic matrix. In kerogen, the nanoscale pore-network is the main storage space and migration pathway so that the molecular phenomena (slip and diffusive transport) is significant. Whereas, inorganic matrix, with relatively large pores and micro fractures, the flow is approximate to Darcy. We use pore-scale network models (PNM) to represent kerogen and continuum-scale models (FVM or FEM) to represent matrix. Finite element mortars are employed to couple pore- and continuum-scale models by enforcing continuity of pressures and fluxes at shared boundary interfaces. In our method, the process in the coupled model is described by pressure square equation, and uses Dirichlet boundary conditions. We discuss several problems: the optimal element number of mortar faces, two categories boundary faces of pore network, the difference between 2D and 3D models, and the difference between continuum models FVM and FEM in mortars. We conclude that: (1) too coarse mesh in mortars will decrease the accuracy, while too fine mesh will lead to an ill-condition even singular system, the optimal element number is depended on boundary pores and nodes number. (2) pore network models are adjacent to two different mortar faces (PNM to PNM, PNM to continuum model), incidental repeated mortar nodes must be deleted. (3) 3D models can be replaced by 2D models under certain condition. (4) FVM is more convenient than FEM, for its simplicity in assigning interface nodes pressure and calculating interface fluxes. This work is supported by the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB10020302), the 973 Program (2014CB239004), the Key Instrument Developing Project of the
A double continuum hydrological model for glacier applications
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B. de Fleurian
2014-01-01
Full Text Available The flow of glaciers and ice streams is strongly influenced by the presence of water at the interface between ice and bed. In this paper, a hydrological model evaluating the subglacial water pressure is developed with the final aim of estimating the sliding velocities of glaciers. The global model fully couples the subglacial hydrology and the ice dynamics through a water-dependent friction law. The hydrological part of the model follows a double continuum approach which relies on the use of porous layers to compute water heads in inefficient and efficient drainage systems. This method has the advantage of a relatively low computational cost that would allow its application to large ice bodies such as Greenland or Antarctica ice streams. The hydrological model has been implemented in the finite element code Elmer/Ice, which simultaneously computes the ice flow. Herein, we present an application to the Haut Glacier d'Arolla for which we have a large number of observations, making it well suited to the purpose of validating both the hydrology and ice flow model components. The selection of hydrological, under-determined parameters from a wide range of values is guided by comparison of the model results with available glacier observations. Once this selection has been performed, the coupling between subglacial hydrology and ice dynamics is undertaken throughout a melt season. Results indicate that this new modelling approach for subglacial hydrology is able to reproduce the broad temporal and spatial patterns of the observed subglacial hydrological system. Furthermore, the coupling with the ice dynamics shows good agreement with the observed spring speed-up.
Organic carbon cycling in landfills: Model for a continuum approach
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Bogner, J. [Argonne National Lab., IL (United States). Environmental Research Div.; Lagerkvist, A. [Luleaa Univ. of Technology (Sweden). Landfill Group
1997-09-01
Organic carbon cycling in landfills can be addressed through a continuum model where the end-points are conventional anaerobic digestion of organic waste (short-term analogue) and geologic burial of organic material (long-term analogue). Major variables influencing status include moisture state, temperature, organic carbon loading, nutrient status, and isolation from the surrounding environment. Bioreactor landfills which are engineered for rapid decomposition approach (but cannot fully attain) the anaerobic digester end-point and incur higher unit costs because of their high degree of environmental isolation and control. At the other extreme, uncontrolled land disposal of organic waste materials is similar to geologic burial where organic carbon may be aerobically recycled to atmospheric CO{sub 2}, anaerobically converted to CH{sub 4} and CO{sub 2} during early diagenesis, or maintained as intermediate or recalcitrant forms into geologic time (> 1,000 years) for transformations via kerogen pathways. A family of improved landfill models are needed at several scales (molecular to landscape) which realistically address landfill processes and can be validated with field data.
Aggregation patterns from nonlocal interactions: Discrete stochastic and continuum modeling
Hackett-Jones, Emily J.
2012-04-17
Conservation equations governed by a nonlocal interaction potential generate aggregates from an initial uniform distribution of particles. We address the evolution and formation of these aggregating steady states when the interaction potential has both attractive and repulsive singularities. Currently, no existence theory for such potentials is available. We develop and compare two complementary solution methods, a continuous pseudoinverse method and a discrete stochastic lattice approach, and formally show a connection between the two. Interesting aggregation patterns involving multiple peaks for a simple doubly singular attractive-repulsive potential are determined. For a swarming Morse potential, characteristic slow-fast dynamics in the scaled inverse energy is observed in the evolution to steady state in both the continuous and discrete approaches. The discrete approach is found to be remarkably robust to modifications in movement rules, related to the potential function. The comparable evolution dynamics and steady states of the discrete model with the continuum model suggest that the discrete stochastic approach is a promising way of probing aggregation patterns arising from two- and three-dimensional nonlocal interaction conservation equations. © 2012 American Physical Society.
PREFACE: Continuum Models and Discrete Systems Symposia (CMDS-12)
Chakrabarti, Bikas K.
2011-09-01
The 12th International Symposium on Continuum Models and Discrete Systems (CMDS-12) (http://www.saha.ac.in/cmp/cmds.12/) took place at the Saha Institute of Nuclear Physics in Kolkata from 21-25 February 2011. Previous CMDS symposia were held in Kielce (Poland, 1975), Mont Gabriel (Canada, 1977), Freudenstadt (Federal Republic of Germany, 1979), Stockholm (Sweden, 1981), Nottingham (United Kingdom, 1985), Dijon (France, 1989), Paderborn (Germany, 1992), Varna (Bulgaria, 1995), Istanbul (Turkey, 1998), Shoresh (Israel, 2003) and Paris (France, 2007). The broad interdisciplinary character, limited number of participants (not exceeding 100) and informal and friendly atmosphere of these meetings has made them a well-acknowledged place to make highly fruitful contacts and exchange ideas, methods and results. The purpose of CMDS is to bring together scientists with different backgrounds who work on continuum theories of discrete mechanical and thermodynamical systems in the fields of mathematics, theoretical and applied mechanics, physics, material science, and engineering. The spirit of the CMDS meetings is to stimulate extensive and active interdisciplinary research. The International Scientific Committee members of this conference were: David J Bergman (Chairman CMDS 10), Tel Aviv University, Israel; Bikas K Chakrabarti (Chairman CMDS 12), Saha Institute of Nuclear Physics, India; Alex Hansen, Norwegian University of Science and Technology, Norway; Hans Jürgen Herrmann, Institute for Building Materials, ETH, Switzerland; Esin Inan (Chairman CMDS 9), Istanbul Technical University, Turkey; Dominique Jeulin (Chairman CMDS 11), Ecole des Mines de Paris, France; Frank Juelicher, Max-Planck-Institute for the Physics of Complex Systems, Germany; Hikaru Kawamura, University of Osaka, Japan; Graeme Milton, University of Utah, USA; Natalia Movchan, University of Liverpool, UK; and Ping Sheng, The Hong Kong University of Science and Technology, Hong Kong. At CMDS-12 the topics
Internal noise-driven generalized Langevin equation from a nonlocal continuum model
Sarkar, Saikat; Chowdhury, Shubhankar Roy; Roy, Debasish; Vasu, Ram Mohan
2015-08-01
Starting with a micropolar formulation, known to account for nonlocal microstructural effects at the continuum level, a generalized Langevin equation (GLE) for a particle, describing the predominant motion of a localized region through a single displacement degree of freedom, is derived. The GLE features a memory-dependent multiplicative or internal noise, which appears upon recognizing that the microrotation variables possess randomness owing to an uncertainty principle. Unlike its classical version, the present GLE qualitatively reproduces the experimentally measured fluctuations in the steady-state mean square displacement of scattering centers in a polyvinyl alcohol slab. The origin of the fluctuations is traced to nonlocal spatial interactions within the continuum, a phenomenon that is ubiquitous across a broad class of response regimes in solids and fluids. This renders the proposed GLE a potentially useful model in such cases.
A continuum model for flow induced by metachronal coordination between beating cilia
Hussong, J.; Breugem, W.P.; Westerweel, J.
2011-01-01
In this numerical study we investigate the flow induced by metachronal coordination between beating cilia arranged in a densely packed layer by means of a continuum model. The continuum approach allows us to treat the problem as two-dimensional as well as stationary, in a reference frame moving with
A constitutive model of soft tissue: From nanoscale collagen to tissue continuum
Tang, Huang
2009-04-08
Soft collagenous tissue features many hierarchies of structure, starting from tropocollagen molecules that form fibrils, and proceeding to a bundle of fibrils that form fibers. Here we report the development of an atomistically informed continuum model of collagenous tissue. Results from full atomistic and molecular modeling are linked with a continuum theory of a fiber-reinforced composite, handshaking the fibril scale to the fiber and continuum scale in a hierarchical multi-scale simulation approach. Our model enables us to study the continuum-level response of the tissue as a function of cross-link density, making a link between nanoscale collagen features and material properties at larger tissue scales. The results illustrate a strong dependence of the continuum response as a function of nanoscopic structural features, providing evidence for the notion that the molecular basis for protein materials is important in defining their larger-scale mechanical properties. © 2009 Biomedical Engineering Society.
Shugar, Andrea
2017-04-01
Genetic counselors are trained health care professionals who effectively integrate both psychosocial counseling and information-giving into their practice. Preparing genetic counseling students for clinical practice is a challenging task, particularly when helping them develop effective and active counseling skills. Resistance to incorporating these skills may stem from decreased confidence, fear of causing harm or a lack of clarity of psycho-social goals. The author reflects on the personal challenges experienced in teaching genetic counselling students to work with psychological and social complexity, and proposes a Genetic Counseling Adaptation Continuum model and methodology to guide students in the use of advanced counseling skills.
Homogeneity of Continuum Model of an Unsteady State Fixed Bed Reactor for Lean CH4 Oxidation
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Subagjo
2014-07-01
Full Text Available In this study, the homogeneity of the continuum model of a fixed bed reactor operated in steady state and unsteady state systems for lean CH4 oxidation is investigated. The steady-state fixed bed reactor system was operated under once-through direction, while the unsteady-state fixed bed reactor system was operated under flow reversal. The governing equations consisting of mass and energy balances were solved using the FlexPDE software package, version 6. The model selection is indispensable for an effective calculation since the simulation of a reverse flow reactor is time-consuming. The homogeneous and heterogeneous models for steady state operation gave similar conversions and temperature profiles, with a deviation of 0.12 to 0.14%. For reverse flow operation, the deviations of the continuum models of thepseudo-homogeneous and heterogeneous models were in the range of 25-65%. It is suggested that pseudo-homogeneous models can be applied to steady state systems, whereas heterogeneous models have to be applied to unsteady state systems.
Smith, Jennifer A; Sharma, Monisha; Levin, Carol; Baeten, Jared M; van Rooyen, Heidi; Celum, Connie; Hallett, Timothy B; Barnabas, Ruanne V
2015-04-01
Home HIV counselling and testing (HTC) achieves high coverage of testing and linkage to care compared with existing facility-based approaches, particularly among asymptomatic individuals. In a modelling analysis we aimed to assess the effect on population-level health and cost-effectiveness of a community-based package of home HTC in KwaZulu-Natal, South Africa. We parameterised an individual-based model with data from home HTC and linkage field studies that achieved high coverage (91%) and linkage to antiretroviral therapy (80%) in rural KwaZulu-Natal, South Africa. Costs were derived from a linked microcosting study. The model simulated 10,000 individuals over 10 years and incremental cost-effectiveness ratios were calculated for the intervention relative to the existing status quo of facility-based testing, with costs discounted at 3% annually. The model predicted implementation of home HTC in addition to current practice to decrease HIV-associated morbidity by 10–22% and HIV infections by 9–48% with increasing CD4 cell count thresholds for antiretroviral therapy initiation. Incremental programme costs were US$2·7 million to $4·4 million higher in the intervention scenarios than at baseline, and costs increased with higher CD4 cell count thresholds for antiretroviral therapy initiation; antiretroviral therapy accounted for 48–87% of total costs. Incremental cost-effectiveness ratios per disability-adjusted life-year averted were $1340 at an antiretroviral therapy threshold of CD4 count lower than 200 cells per μL, $1090 at lower than 350 cells per μL, $1150 at lower than 500 cells per μL, and $1360 at universal access to antiretroviral therapy. Community-based HTC with enhanced linkage to care can result in increased HIV testing coverage and treatment uptake, decreasing the population burden of HIV-associated morbidity and mortality. The incremental cost-effectiveness ratios are less than 20% of South Africa's gross domestic product per person, and
Effect of continuum damage mechanics on spring back prediction in metal forming processes
Energy Technology Data Exchange (ETDEWEB)
Nayebi, Ali; Shahabi, Mehdi [Shiraz University, Shiraz, Mollasadra (Iran, Islamic Republic of)
2017-05-15
The influence of considering the variations in material properties was investigated through continuum damage mechanics according to the Lemaitre isotropic unified damage law to predict the bending force and spring back in V-bending sheet metal forming processes, with emphasis on Finite element (FE) simulation considerations. The material constants of the damage model were calibrated through a uniaxial tensile test with an appropriate and convenient repeating strategy. Holloman’s isotropic and Ziegler’s linear kinematic hardening laws were employed to describe the behavior of a hardening material. To specify the ideal FE conditions for simulating spring back, the effect of the various numerical considerations during FE simulation was investigated and compared with the experimental outcome. Results indicate that considering continuum damage mechanics decreased the predicted bending force and improved the accuracy of spring back prediction.
Non-classical solutions of a continuum model for rock descriptions
Directory of Open Access Journals (Sweden)
Mikhail A. Guzev
2014-06-01
Full Text Available The strain-gradient and non-Euclidean continuum theories are employed for construction of non-classical solutions of continuum models. The linear approximation of both models' results in identical structures in terms of their kinematic and stress characteristics. The solutions obtained in this study exhibit a critical behaviour with respect to the external loading parameter. The conclusions are obtained based on an investigation of the solution for the scalar curvature in the non-Euclidean continuum theory. The proposed analysis enables us to use different theoretical approaches for description of rock critical behaviour under different loading conditions.
Monsivais, Diane B
2011-06-01
This article reviews the culture of biomedicine and current practices in pain management education, which often merge to create a hostile environment for effective chronic pain care. Areas of cultural tensions in chronic pain frequently involve the struggle to achieve credibility regarding one's complaints of pain (or being believed that the pain is real) and complying with pain medication protocols. The clinically relevant continuum model is presented as a framework allowing providers to approach care from an evidence-based, culturally appropriate (patient centered) perspective that takes into account the highest level of evidence available, provider expertise, and patient preferences and values. Copyright © 2011 Elsevier Inc. All rights reserved.
Su-Yuen, Hsu
2011-01-01
Textile composite materials have good potential for constructing composite structures where the effects of three-dimensional stresses are critical or geometric complexity is a manufacturing concern. There is a recent interest in advancing competence within Langley Research Center for modeling the degradation of mechanical properties of textile composites. In an initial effort, two critical areas are identified to pursue: (1) Construction of internal geometry of textile composites, and (2) Rate-independent continuum damage mechanics. This report documents reviews on the two subjects. Various reviewed approaches are categorized, their assumptions, methods, and progress are briefed, and then critiques are presented. Each review ends with recommended research.
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.
Energy Technology Data Exchange (ETDEWEB)
Choi, Myungseok; Olshevskiy, Alexander; Kim, Chang-Wan [Konkuk University, Seoul (Korea, Republic of); Eom, Kilho [Sungkyunkwan University, Suwon (Korea, Republic of); Gwak, Kwanwoong [Sejong University, Seoul (Korea, Republic of); Dai, Mai Duc [Ho Chi Minh City University of Technology and Education, Ho Chi Minh (Viet Nam)
2017-05-15
Carbon nanotube (CNT) has recently received much attention due to its excellent electromechanical properties, indicating that CNT can be employed for development of Nanoelectromechanical system (NEMS) such as nanomechanical resonators. For effective design of CNT-based resonators, it is required to accurately predict the vibration behavior of CNT resonators as well as their frequency response to mass adsorption. In this work, we have studied the vibrational behavior of Multi-walled CNT (MWCNT) resonators by using a continuum mechanics modeling that was implemented in Finite element method (FEM). In particular, we consider a transversely isotropic hollow cylinder solid model with Finite element (FE) implementation for modeling the vibration behavior of Multi-walled CNT (MWCNT) resonators. It is shown that our continuum mechanics model provides the resonant frequencies of various MWCNTs being comparable to those obtained from experiments. Moreover, we have investigated the frequency response of MWCNT resonators to mass adsorption by using our continuum model with FE implementation. Our study sheds light on our continuum mechanics model that is useful in predicting not only the vibration behavior of MWCNT resonators but also their sensing performance for further effective design of MWCNT- based NEMS devices.
The peeling behavior of nanowires and carbon nanotubes from a substrate using continuum modeling
Li, Yue; Xiong, Yan; Zhou, Zhikang; Tang, Bingxian; Yang, Zhaoyao; Zhao, Junhua
2017-02-01
The peeling behavior of different nanowires or single-walled/multi-walled carbon nanotubes (CNTs) from a substrate is studied by using the Kendall model of the continuum mechanics, where a basic assumption is that the deformation of the part of the nanowire/nanotube attached to the substrate under peeling force is ignored. The cohesive energy between a nanowire (or a CNT) and a substrate is obtained through continuum modeling of the van der Waals interaction, which has high accuracy by comparison of our molecular dynamics simulations. Our analytical results show that the peeling behavior strongly depends on the peeling angle, the pre-tension, the separation distance toward the substrate, the radius, and the Young's modulus of the nanowire (or the CNT). In particular, the peeling forces with a generalized peeling model in the steady-state stage are compared with those of the classical Kendall model. In the generalized peeling model, the effect of the bending stiffness and cohesive energy between the bending nanowire and the substrate on peeling forces is considered. The obtained analytical solution should be of great help for understanding the interaction between the nanostructures and the substrates, and designing nanoelectromechanical systems.
Implementing a continuum of care model for older people - results from a Swedish case study
Directory of Open Access Journals (Sweden)
Anna Duner
2011-11-01
Full Text Available Introduction: There is a need for integrated care and smooth collaboration between care-providing organisations and professions to create a continuum of care for frail older people. However, collaboration between organisations and professions is often problematic. The aim of this study was to examine the process of implementing a new continuum of care model in a complex organisational context, and illuminate some of the challenges involved. The introduced model strived to connect three organisations responsible for delivering health and social care to older people: the regional hospital, primary health care and municipal eldercare.Methods: The actions of the actors involved in the process of implementing the model were understood to be shaped by the actors' understanding, commitment and ability. This article is based on 44 qualitative interviews performed on four occasions with 26 key actors at three organisational levels within these three organisations.Results and conclusions: The results point to the importance of paying regard to the different cultures of the organisations when implementing a new model. The role of upper management emerged as very important. Furthermore, to be accepted, the model has to be experienced as effectively dealing with real problems in the everyday practice of the actors in the organisations, from the bottom to the top.
An investigation of the discrete and continuum models of water behavior in hydrogel contact lenses.
Maldonado-Codina, Carole; Efron, Nathan
2005-11-01
To investigate the water behavior in hydrogels of differing equilibrium water content (EWC) and to use these results to investigate the opposing discrete model (thermodynamically different classes of water exist in hydrogels) and continuum model (water behaves as a consequence of nonequilibrium conditions) of nonfreezing water in swollen hydrogels. Differential scanning calorimetry (DSC) was used to obtain melting thermograms for five lenses of each of 12 hydrogel lens types. The gravimetric content of the nonfreezing water was subsequently determined from an integrated endotherm for water. The effect of anneal time on the amount of nonfreezing water obtained in samples was investigated before undertaking these measurements. The glass transition temperature (Tg) of each of the lens types was obtained with DSC to investigate how the Tg was related to the amount of nonfreezing water found in the hydrogels. Melting enthalpy increased with increasing anneal time and leveled off at 6 hours. Low-EWC lenses showed endotherms with a single melting peak at 0 degrees C. Materials with a higher EWC showed more complicated melting endotherms, with a broad shoulder occurring at temperatures below 0 degrees C. There was a statistically significant positive correlation between EWC and freezing water (R=0.95, Pwater was similar for all lens materials. There was a statistically significant positive correlation between the Tg of the hydrogels and the theoretically derived weight fraction of nonfreezing water in the hydrogels required to bring the Tg of the gels down to 0 degrees C (R=0.99, Pwater ratios. That the experimentally derived values of nonfreezing water are different from the theoretically derived values creates doubt with the continuum model theory. The best model probably employs a combination of the discrete and continuum theories.
Dynamics Modeling of a Continuum Robotic Arm with a Contact Point in Planar Grasp
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Mohammad Dehghani
2014-01-01
Full Text Available Grasping objects by continuum arms or fingers is a new field of interest in robotics. Continuum manipulators have the advantages of high adaptation and compatibility with respect to the object shape. However, due to their extremely nonlinear behavior and infinite degrees of freedom, continuum arms cannot be easily modeled. In fact, dynamics modeling of continuum robotic manipulators is state-of-the-art. Using the exact modeling approaches, such as theory of Cosserat rod, the resulting models are either too much time-taking for computation or numerically unstable. Thus, such models are not suitable for applications such as real-time control. However, based on realistic assumptions and using some approximations, these systems can be modeled with reasonable computational efforts. In this paper, a planar continuum robotic arm is modeled, considering its backbone as two circular arcs. In order to simulate finger grasping, the continuum arm experiences a point-force along its body. Finally, the results are validated using obtained experimental data.
Purnell, Chad A; Gart, Michael S; Buganza-Tepole, Adrián; Tomaszewski, Joanna P; Topczewska, Jolanta M; Kuhl, Ellen; Gosain, Arun K
2017-07-06
The relative effects of skin growth and stretch during tissue expansion have not been studied. The authors use novel analytic techniques that allow calculation of these factors at any point of a skin patch. The authors sought to determine how stretch and growth change with different expansion rates and to correlate these values with histologic and cellular changes in skin. Two minipigs were implanted with a total of 5 tissue expanders under tattooed skin grids. One pig was expanded over 35 days and the second over 15 days. Isogeometric analysis allowed calculation of growth and stretch. Expanders with similar total deformation were compared between protocols. Regression analysis determined predictive effects of stretch and growth on histologic data from the second animal. Deformation was more attributable to stretch in rapid than in slow expansion (1.40 vs1.12, p < .001). Growth was higher in slow expansion than in rapid (1.52 vs 1.07, p < .001). Both growth and stretch predicted epidermal thickness, dermal thinning, and keratinocyte proliferation. Growth predicted vascularity. Isogeometric analysis allows determination of precise surface area changes for correlation to microscopic-level data. Using the model, the authors identified that skin deformation in rapid expansion is more attributable to stretch.
Nonlinear analysis of an improved continuum model considering headway change with memory
Cheng, Rongjun; Wang, Jufeng; Ge, Hongxia; Li, Zhipeng
2018-01-01
Considering the effect of headway changes with memory, an improved continuum model of traffic flow is proposed in this paper. By means of linear stability theory, the new model’s linear stability with the effect of headway changes with memory is obtained. Through nonlinear analysis, the KdV-Burgers equation is derived to describe the propagating behavior of traffic density wave near the neutral stability line. Numerical simulation is carried out to study the improved traffic flow model, which explores how the headway changes with memory affected each car’s velocity, density and energy consumption. Numerical results show that when considering the effects of headway changes with memory, the traffic jams can be suppressed efficiently. Furthermore, research results demonstrate that the effect of headway changes with memory can avoid the disadvantage of historical information, which will improve the stability of traffic flow and minimize car energy consumption.
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Zapol, Peter (Argonne National Laboratory, Argonne, IL); Bourg, Ian (Lawrence Berkeley National Laboratories, Berkeley, CA); Criscenti, Louise Jacqueline; Steefel, Carl I. (Lawrence Berkeley National Laboratories, Berkeley, CA); Schultz, Peter Andrew
2011-10-01
This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface.
Drift Scale Modeling: Study of Unsaturated Flow into a Drift Using a Stochastic Continuum Model
Energy Technology Data Exchange (ETDEWEB)
Birkholzer, J.T.; Tsang, C.F.; Tsang, Y.W.; Wang, J.S
1996-09-01
Unsaturated flow in heterogeneous fractured porous rock was simulated using a stochastic continuum model (SCM). In this model, both the more conductive fractures and the less permeable matrix are generated within the framework of a single continuum stochastic approach, based on non-parametric indicator statistics. High-permeable fracture zones are distinguished from low-permeable matrix zones in that they have assigned a long range correlation structure in prescribed directions. The SCM was applied to study small-scale flow in the vicinity of an access tunnel, which is currently being drilled in the unsaturated fractured tuff formations at Yucca Mountain, Nevada. Extensive underground testing is underway in this tunnel to investigate the suitability of Yucca Mountain as an underground nuclear waste repository. Different flow scenarios were studied in the present paper, considering the flow conditions before and after the tunnel emplacement, and assuming steady-state net infiltration as well as episodic pulse infiltration. Although the capability of the stochastic continuum model has not yet been fully explored, it has been demonstrated that the SCM is a good alternative model feasible of describing heterogeneous flow processes in unsaturated fractured tuff at Yucca Mountain.
A semi-continuum model on vibration frequency of silicon nanowires in <111> orientation
Energy Technology Data Exchange (ETDEWEB)
Yu, Hong, E-mail: h-yu@seu.edu.cn; Chen, Hong-Bo [Key Lab of MEMS of Ministry of Education, Nanjing, Jiangsu, 210096 (China)
2016-06-15
In this article, a new semi-continuum model is built to describe the fundamental vibration frequency of the silicon nanowires in <111> orientation. The Keating potential model and the discrete nature in the width and the thickness direction of the silicon nanowires in <111> orientation are applied in the new semi-continuum model. Based on the Keating model and the principle of conservation of energy, the vibration frequency of the silicon nanowires with the triangle, the rhombus, and the hexagon cross sections are derived. It is indicated that the calculation results based on this new model are accordant with the simulation results of the software based on molecular dynamics (MD).
A continuum model for metabolic gas exchange in pear fruit.
Directory of Open Access Journals (Sweden)
Q Tri Ho
2008-03-01
Full Text Available Exchange of O(2 and CO(2 of plants with their environment is essential for metabolic processes such as photosynthesis and respiration. In some fruits such as pears, which are typically stored under a controlled atmosphere with reduced O(2 and increased CO(2 levels to extend their commercial storage life, anoxia may occur, eventually leading to physiological disorders. In this manuscript we have developed a mathematical model to predict the internal gas concentrations, including permeation, diffusion, and respiration and fermentation kinetics. Pear fruit has been selected as a case study. The model has been used to perform in silico experiments to evaluate the effect of, for example, fruit size or ambient gas concentration on internal O(2 and CO(2 levels. The model incorporates the actual shape of the fruit and was solved using fluid dynamics software. Environmental conditions such as temperature and gas composition have a large effect on the internal distribution of oxygen and carbon dioxide in fruit. Also, the fruit size has a considerable effect on local metabolic gas concentrations; hence, depending on the size, local anaerobic conditions may result, which eventually may lead to physiological disorders. The model developed in this manuscript is to our knowledge the most comprehensive model to date to simulate gas exchange in plant tissue. It can be used to evaluate the effect of environmental stresses on fruit via in silico experiments and may lead to commercial applications involving long-term storage of fruit under controlled atmospheres.
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.
A Continuum Approach to Modeling Strain Localization in Amorphous Solids
Alix-Williams, Darius; Falk, Michael
Shear Transformation Zone (STZ) theory provides a generalized framework for describing plasticity in sheared amorphous solids. We build upon STZ theory using data from molecular dynamics simulations of strain localization in sheared glassy systems modeled with Lennard-Jones, embedded-atom method (EAM) and Stillinger-Weber (SW) interatomic potentials. We assume that the effective temperature, a local coarse-grained measure of disorder, can be inferred from potential energy. Similarly, it is assumed that yield stress depends on effective temperature, and governs the rate of STZ activation. These assumptions are tested using numerical simulations of the STZ equations in a simple one-dimensional model. The resultant constitutive behavior of the numerical model is compared to the MD simulation results.
Multi-class continuum traffic flow models : Analysis and simulation methods
Van Wageningen-Kessels, F.L.M.
2013-01-01
How to model and simulate traffic flow including different vehicles such as cars and trucks? This dissertation answers this question by analyzing existing models and simulation methods and by developing new ones. The new model (Fastlane) describes traffic as a continuum flow while accounting for
A continuum model of piezoelectric potential generated in a bent ZnO nanorod
Energy Technology Data Exchange (ETDEWEB)
Shao, Z Z; Wen, L Y; Wu, D M [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215125 (China); Wang, X F; Zhang, X A; Chang, S L, E-mail: zzshao2009@gmail.co [Center of Materials Science, College of Science, National University of Defense Technology, Changsha 410073 (China)
2010-06-23
A continuum model of piezoelectric potential generated in a bent ZnO nanorod cantilever is presented by means of the first piezoelectric effect approximation. The analytical solution of the model shows that the piezoelectric potential in the nanorod is proportional to the lateral force but is independent along the longitudinal direction. The electric potential in the tensile area and that in the compressive area are antisymmetric in the cross section of the nanorod, which makes the nanorod a 'parallel plate capacitor' for piezoelectric nanodevices, such as a nanogenerator. The magnitude of piezoelectric potential for a ZnO nanorod of 50 nm diameter and 600 nm length bent by a 80 nN lateral force is about 0.27 V, which is in good agreement with the finite element method calculation.
Cammi, Roberto
2013-01-01
This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.
A continuum model for carbon nanotube-infused polyimides
Wilson, Heather; Banda, Sumanth; Smith, Ralph C.; Ounaies, Zoubeida
2009-03-01
Polyimides are presently being investigated for a wide range of aeronautic, aerospace and industrial applications due to the fact that they have good thermal and chemical resistance yet are flexible. Within the realm of aerospace applications, polyimides can be employed for deployment, positioning, and vibration attenuation of large structures including thin-film membrane mirrors and gossamer antennas. The inclusion of single wall carbon nanotubes raises the conductivity levels to permit electric discharge. Additionally, they augment the electromechanical coupling properties of piezoelectric polyimides to provide them with actuator capabilities. We present a temperature-dependent material model based on elasticity theory which characterizes stiffness through the material as a function of varying concentrations of single wall nanotubes (SWNT). We begin by investigating the temperature affects on the polyimide. We then discuss the effects of SWNT volume concentration on the composite storage modulus. The composite model takes into account the alignment, interphase, and geometry of the SWNTs.
A Framework to Assess Multi-class Continuum Traffic Flow Models
van Wageningen-Kessels, F.L.M.
2016-01-01
Since the beginning of this millennium many multi-class continuum traffic flow models have been proposed. We present a set of qualitative requirements for this type of models, including nonincreasing density-speed relations and anisotropy. The requirements are cast into a framework that applies a
Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model.
Ghosh, Soumya; Horvath, Samantha; Soudackov, Alexander V; Hammes-Schiffer, Sharon
2014-05-13
Electron transfer reactions at electrochemical interfaces play a critical role in a wide range of catalytic processes. A key parameter in the rate constant expressions for such processes is the reorganization energy, which reflects the energetic cost of the solute and solvent rearrangements upon electron transfer. In this paper, we present dielectric continuum methods for calculating the solvent reorganization energy for electrochemical processes. We develop a method for calculating the electrochemical solvent reorganization energies with molecular-shaped cavities within the framework of the polarizable continuum model (PCM). The electronic and inertial responses of the solvent are separated according to their respective time scales, and two limiting cases of the relation between the solute and solvent electrons are examined. The effects of the electrode are included with the integral equations formalism PCM (IEF-PCM), in which the molecule-solvent boundary is treated explicitly, but the effects of the electrode-solvent boundary are included through an external Green's function. This approach accounts for the effects of detailed molecular charge redistribution in a molecular-shaped cavity, as well as the electronic and inertial solvent responses and the effects of the electrode. The calculated total reorganization energies are in reasonable agreement with experimental measurements for a series of electrochemical systems. Inclusion of the effects of the electrode is found to be essential for obtaining even qualitatively accurate solvent reorganization energies. These approaches are applicable to a wide range of systems and can be extended to include other types of boundaries, such as a self-assembled monolayer or double layer separating the electrode and the molecule.
The continuum modelling of two-phase flow systems
Energy Technology Data Exchange (ETDEWEB)
Lahey, R.T. Jr.; Drew, D.A.
1992-01-01
This research program is concerned with the development of self-consistent multidimensional two-fluid models which predict a wide variety of data and satisfy all relevant physical laws and constraints. If successful, these models can revolutionize the way in which two-phase lows are analyzed, since mechanistic, rather than empirical-based predictions should be possible. During this report period the research has focused on understanding the relationships between the interfacial closure laws and the onset of ill-posedness. In particular, it is now known that only the void wave eigenvalues can become complex, thus leading to ill-posedness. As a consequence, a detailed set of void wave data were taken and these data were compared with the two-fluid model we have developed. The kinematic void wave data was well predicted, and, in addition, a much faster void wave was also measured. The faster void wave was associated with bubble clusters which were observed to form due to hydrodynamic effects. Significantly, these clusters were found to be the precursors of Taylor bubble formation (i.e., the bubbly-to-slug flow regime transition). Moreover, it was found that for certain conditions, these void waves were amplified, thus triggering flow regime transition. 2 refs.
Randomly-fluctuating heterogeneous continuum model of a ballasted railway track
de Abreu Corrêa, Lucio; Quezada, Juan Carlos; Cottereau, Régis; d'Aguiar, Sofia Costa; Voivret, Charles
2017-11-01
This paper proposes a description of a granular medium as a stochastic heterogeneous continuum medium. The heterogeneity of the material properties field recreates the heterogeneous stress field in a granular medium. The stochastic approach means that only statistical information, easily available, is required to construct the model. The heterogeneous continuum model is Calibrated with respect to discrete simulations of a set of railway ballast samples. As they are continuum-based, the equilibrium equations can be solved on a large scale using a parallel implementation of an explicit time discretization scheme for the Finite Element Method. Simulations representative of the influence on the environment of the passage of a train on a ballasted railway track clearly show the influence of the heterogeneity. These simulations seem to correlate well with previously unexplained overly damped measurements in the free field.
Directory of Open Access Journals (Sweden)
Zhi Yan
2017-01-01
Full Text Available 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.
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.
Turco, Emilio; dell'Isola, Francesco; Cazzani, Antonio; Rizzi, Nicola Luigi
2016-08-01
Hencky (Über die angenäherte Lösung von Stabilitätsproblemen im Raum mittels der elastischen Gelenkkette. Ph.D. thesis, Engelmann, 1921) proposed a discrete model for elasticae by introducing rigid bars and rotational springs. Hencky (Proc R Soc Lond A Math Phys Eng Sci 472(2185), 2016) approach has been introduced to heuristically motivate the need of second gradient continua. Here, we present a novel numerical code implementing directly the discrete Hencky-type model which is robust enough to solve the problem of the determination of equilibrium configurations in the large deformation and displacement regimes. We apply this model to study some potentially applicable problems, and we compare its performances with those of the second gradient continuum model. The numerical evidence presented supports the conjecture that Hencky-type converges to second gradient model.
Continuum Navier-Stokes modelling of water ow past fullerene molecules
DEFF Research Database (Denmark)
Walther, J. H.; Popadic, A.; Koumoutsakos, P.
We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...
Continuum Navier-Stokes modelling of water flow past fullerene molecules
DEFF Research Database (Denmark)
Walther, J. H.; Popadic, A.; Koumoutsakos, P.
We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...
A Continuum Damage Mechanics Model for the Static and Cyclic Fatigue of Cellular Composites
Huber, Otto
2017-01-01
The fatigue behavior of a cellular composite with an epoxy matrix and glass foam granules is analyzed and modeled by means of continuum damage mechanics. The investigated cellular composite is a particular type of composite foam, and is very similar to syntactic foams. In contrast to conventional syntactic foams constituted by hollow spherical particles (balloons), cellular glass, mineral, or metal place holders are combined with the matrix material (metal or polymer) in the case of cellular composites. A microstructural investigation of the damage behavior is performed using scanning electron microscopy. For the modeling of the fatigue behavior, the damage is separated into pure static and pure cyclic damage and described in terms of the stiffness loss of the material using damage models for cyclic and creep damage. Both models incorporate nonlinear accumulation and interaction of damage. A cycle jumping procedure is developed, which allows for a fast and accurate calculation of the damage evolution for constant load frequencies. The damage model is applied to examine the mean stress effect for cyclic fatigue and to investigate the frequency effect and the influence of the signal form in the case of static and cyclic damage interaction. The calculated lifetimes are in very good agreement with experimental results. PMID:28809806
The continuum heterogeneous biofilm model with multiple limiting substrate Monod kinetics.
Gonzo, Elio Emilio; Wuertz, Stefan; Rajal, Veronica B
2014-11-01
We describe a novel procedure to estimate the net growth rate of biofilms on multiple substrates. The approach is based on diffusion-reaction mass balances for chemical species in a continuum biofilm model with reaction kinetics corresponding to a Double-Monod expression. This analytical model considers a heterogeneous biofilm with variable distributions of biofilm density, activity, and effective diffusivity as a function of depth. We present the procedure to estimate the effectiveness factor analytically and compare the outcome with values obtained by the application of a rigorous numerical computational method using several theoretical examples and a test case. A comparison of the profiles of the effectiveness factor as a function of the Thiele modulus, φ, revealed that the activity of a homogeneous biofilm could be as much as 42% higher than that of a heterogeneous biofilm, under the given conditions. The maximum relative error between numerical and estimated effectiveness factor was 2.03% at φ near 0.7 (corresponding to a normalized Thiele modulus φ* = 1). For φ 1.4, the relative error was less than 0.5%. A biofilm containing aerobic ammonium oxidizers was chosen as a test case to illustrate the model's capability. We assumed a continuum heterogeneous biofilm model where the effective diffusivities of oxygen and ammonium change with biofilm position. Calculations were performed for two scenarios; Case I had low dissolved oxygen (DO) concentrations and Case II had high DO concentrations, with a concentration at the biofilm-fluid interface of 10 g O2 /m(3) . For Case II, ammonium was the limiting substrate for a biofilm surface concentration, CNs , ≤13.84 g of N/m(3) . At these concentrations ammonium was limiting inside the biofilm, and oxygen was fully penetrating. Conversely, for CNs > 13.84 g of N/m(3) , oxygen became the limiting substrate inside the biofilm and ammonium was fully penetrating. Finally, a generalized procedure to
Lowry, K.A.; Vallejo, A.N.; Studenski, S.A.
2012-01-01
Successful aging is a multidimensional construct that could be viewed as a continuum of achievement. Based on the disability model proposed by the WHO International Classification of Functioning, Disability and Health, successful aging includes not only the presence or absence of disease, but also
Theory of the two-proton radioactivity in the continuum shell model
Rotureau, J.; Okolowicz, J.; Ploszajczak, M.
2005-01-01
We develop the microscopic description of the two-nucleon radioactivity in the framework of the Shell Model Embedded in the Continuum. This approach is applied for the description of spontaneous two-proton radioactivity in $^{45}$Fe, $^{48}$Ni and $^{54}$Zn.
Theory of the two-proton radioactivity in the continuum shell model
Energy Technology Data Exchange (ETDEWEB)
Rotureau, J. [Grand Accelerateur National d' Ions Lourds (GANIL), CEA/DSM-CNRS/IN2P3, BP 55027, F-14076 Caen cedex 05 (France); Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Physics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831 (United States); Joint Institute for Heavy-Ion Research, Oak Ridge, TN 37831 (United States); Okolowicz, J. [Grand Accelerateur National d' Ions Lourds (GANIL), CEA/DSM-CNRS/IN2P3, BP 55027, F-14076 Caen cedex 05 (France); Physics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831 (United States); Ploszajczak, M. [Grand Accelerateur National d' Ions Lourds (GANIL), CEA/DSM-CNRS/IN2P3, BP 55027, F-14076 Caen cedex 05 (France)]. E-mail: ploszajcak@ganil.fr
2006-03-06
We develop the microscopic description of the two-nucleon radioactivity in the framework of the shell model embedded in the continuum. This approach is applied for the description of spontaneous two-proton radioactivity in {sup 45}Fe, {sup 48}Ni and {sup 54}Zn.
Wassing, B.B.T.; Wees, J.D. van; Fokker, P.A.
2012-01-01
We developed a coupled code to obtain a better understanding of the role of pore pressure changes in causing fracture reactivation and seismicity during EGS. We implemented constitutive models for fractures in a continuum approach, which is advantageous because of the ease of integration in existing
Romano, N.; Angulo-Jaramillo, M.; Javaux, M.; Ploeg, van der M.J.
2012-01-01
The guest editors summarize the advances and challenges associated with monitoring and modeling of the soil–plant–atmosphere continuum. They introduce the contributions in the special section, with an emphasis on the scale addressed in each study. The study of water pathways from the soil to the
3D continuum phonon model for group-IV 2D materials
DEFF Research Database (Denmark)
Willatzen, Morten; Lew Yan Voon, Lok C.; Gandi, Appala Naidu
2017-01-01
A general three-dimensional continuum model of phonons in two-dimensional materials is developed. Our first-principles derivation includes full consideration of the lattice anisotropy and flexural modes perpendicular to the layers and can thus be applied to any two-dimensional material. In this p...
Unstructured-mesh modeling of the Congo river-to-sea continuum
Bars, Yoann Le; Vallaeys, Valentin; Deleersnijder, Éric; Hanert, Emmanuel; Carrere, Loren; Channelière, Claire
2016-04-01
With the second largest outflow in the world and one of the widest hydrological basins, the Congo River is of a major importance both locally and globally. However, relatively few studies have been conducted on its hydrology, as compared to other great rivers such as the Amazon, Nile, Yangtze, or Mississippi. The goal of this study is therefore to help fill this gap and provide the first high-resolution simulation of the Congo river-estuary-coastal sea continuum. To this end, we are using a discontinuous-Galerkin finite element marine model that solves the two-dimensional depth-averaged shallow water equations on an unstructured mesh. To ensure a smooth transition from river to coastal sea, we have considered a model that encompasses both hydrological and coastal ocean processes. An important difficulty in setting up this model was to find data to parameterize and validate it, as it is a rather remote and understudied area. Therefore, an important effort in this study has been to establish a methodology to take advantage of all the data sources available including nautical charts that had to be digitalized. The model surface elevation has then been validated with respect to an altimetric database. Model results suggest the existence of gyres in the vicinity of the river mouth that have never been documented before. The effect of those gyres on the Congo River dynamics has been further investigated by simulating the transport of Lagrangian particles and computing the water age.
A Model of Icebergs and Sea Ice in a Joint Continuum Framework
VaÅková, Irena; Holland, David M.
2017-11-01
The ice mélange, a mixture of sea ice and icebergs, often present in front of outlet glaciers in Greenland or ice shelves in Antarctica, can have a profound effect on the dynamics of the ice-ocean system. The current inability to numerically model the ice mélange motivates a new modeling approach proposed here. A continuum sea-ice model is taken as a starting point and icebergs are represented as thick and compact pieces of sea ice held together by large tensile and shear strength, selectively introduced into the sea-ice rheology. In order to modify the rheology correctly, an iceberg tracking procedure is implemented within a semi-Lagrangian time-stepping scheme, designed to exactly preserve iceberg shape through time. With the proposed treatment, sea ice and icebergs are considered a single fluid with spatially varying rheological properties. Mutual interactions are thus automatically included without the need for further parametrization. An important advantage of the presented framework for an ice mélange model is its potential to be easily included within sea-ice components of existing climate models.
Mortar Methods for Pore-to-Continuum Modeling of Flow and Transport in Porous Media
Balhoff, M.
2014-12-01
Pore-scale network modeling has become an effective method for accurate prediction and upscaling of macroscopic properties in porous media. Computational and imaging restrictions generally limit the network size to the order of 1.0 mm3 (few thousand pores). For extremely heterogeneous media these models are not large enough to capture the petrophysical properties of the entire medium and inaccurate results can be obtained when upscaling to the continuum scale. Moreover, the boundary conditions imposed are artificial; a pressure gradient is imposed in one dimension so the influence of flow behavior in the surrounding media is not included. Here we model flow and transport at the pore scale but develop hybrid multiscale techniques to bridge the pore and macro-scales. Novel domain decomposition methods are used for upscaling; finite element mortars are used as a mathematical tool to ensure interfacial pressures and fluxes are matched at the interfaces of the networks boundaries. The results compare favorably to the more computationally intensive (and impractical) approach of upscaling the media as a single model. Moreover, the results are much more accurate than traditional hierarchal upscaling methods. This upscaling technique has important implications for using pore-scale models directly in reservoir simulators in a multiscale setting.
Proposed higher order continuum-based models for an elastic ...
African Journals Online (AJOL)
The resulting differential equations are similar in form and order to a high-order model developed earlier by Reissner based on a number of simplifying assumptions, but with different coefficients dependant on Poisson ratio. With the help of appropriately selected mechanical models, it has been shown that all of the new ...
Continuum Limit of a Mesoscopic Model with Elasticity of Step Motion on Vicinal Surfaces
Gao, Yuan; Liu, Jian-Guo; Lu, Jianfeng
2017-06-01
This work considers the rigorous derivation of continuum models of step motion starting from a mesoscopic Burton-Cabrera-Frank-type model following the Xiang's work (Xiang in SIAM J Appl Math 63(1):241-258, 2002). We prove that as the lattice parameter goes to zero, for a finite time interval, a modified discrete model converges to the strong solution of the limiting PDE with first-order convergence rate.
Safaei, Farinaz; Castorena, Cassie; Kim, Y. Richard
2016-08-01
Fatigue cracking is a major form of distress in asphalt pavements. Asphalt binder is the weakest asphalt concrete constituent and, thus, plays a critical role in determining the fatigue resistance of pavements. Therefore, the ability to characterize and model the inherent fatigue performance of an asphalt binder is a necessary first step to design mixtures and pavements that are not susceptible to premature fatigue failure. The simplified viscoelastic continuum damage (S-VECD) model has been used successfully by researchers to predict the damage evolution in asphalt mixtures for various traffic and climatic conditions using limited uniaxial test data. In this study, the S-VECD model, developed for asphalt mixtures, is adapted for asphalt binders tested under cyclic torsion in a dynamic shear rheometer. Derivation of the model framework is presented. The model is verified by producing damage characteristic curves that are both temperature- and loading history-independent based on time sweep tests, given that the effects of plasticity and adhesion loss on the material behavior are minimal. The applicability of the S-VECD model to the accelerated loading that is inherent of the linear amplitude sweep test is demonstrated, which reveals reasonable performance predictions, but with some loss in accuracy compared to time sweep tests due to the confounding effects of nonlinearity imposed by the high strain amplitudes included in the test. The asphalt binder S-VECD model is validated through comparisons to asphalt mixture S-VECD model results derived from cyclic direct tension tests and Accelerated Loading Facility performance tests. The results demonstrate good agreement between the asphalt binder and mixture test results and pavement performance, indicating that the developed model framework is able to capture the asphalt binder's contribution to mixture fatigue and pavement fatigue cracking performance.
Directory of Open Access Journals (Sweden)
Sutikno Sutikno
2010-08-01
Full Text Available One of the climate models used to predict the climatic conditions is Global Circulation Models (GCM. GCM is a computer-based model that consists of different equations. It uses numerical and deterministic equation which follows the physics rules. GCM is a main tool to predict climate and weather, also it uses as primary information source to review the climate change effect. Statistical Downscaling (SD technique is used to bridge the large-scale GCM with a small scale (the study area. GCM data is spatial and temporal data most likely to occur where the spatial correlation between different data on the grid in a single domain. Multicollinearity problems require the need for pre-processing of variable data X. Continuum Regression (CR and pre-processing with Principal Component Analysis (PCA methods is an alternative to SD modelling. CR is one method which was developed by Stone and Brooks (1990. This method is a generalization from Ordinary Least Square (OLS, Principal Component Regression (PCR and Partial Least Square method (PLS methods, used to overcome multicollinearity problems. Data processing for the station in Ambon, Pontianak, Losarang, Indramayu and Yuntinyuat show that the RMSEP values and R2 predict in the domain 8x8 and 12x12 by uses CR method produces results better than by PCR and PLS.
Continuum model for masonry: Parameter estimation and validation
Lourenço, P.B.; Rots, J.G.; Blaauwendraad, J.
1998-01-01
A novel yield criterion that includes different strengths along each material axis is presented. The criterion includes two different fracture energies in tension and two different fracture energies in compression. The ability of the model to represent the inelastic behavior of orthotropic materials
A Continuum of Compass Spin Models on the Honeycomb Lattice
2016-08-02
dependent. Alternatively, the tripodmodel proposed heremay be emulated using other artificial quantum systems such as superconducting quantum circuits [47...proposals to extend theKitaevmodel or realize compass models in artificial quantum systems such as cold atoms on optical lattices or superconducting ...Phys. Rev.A 74 013607 [5] WuCandDas Sarma S 2008 px y, -orbital counterpart of graphene : cold atoms in the honeycomb optical latticePhys. Rev.B 77
A Continuum Model of Actin Waves in Dictyostelium discoideum
Khamviwath, Varunyu; Hu, Jifeng; Othmer, Hans G.
2013-01-01
Actin waves are complex dynamical patterns of the dendritic network of filamentous actin in eukaryotes. We developed a model of actin waves in PTEN-deficient Dictyostelium discoideum by deriving an approximation of the dynamics of discrete actin filaments and combining it with a signaling pathway that controls filament branching. This signaling pathway, together with the actin network, contains a positive feedback loop that drives the actin waves. Our model predicts the structure, composition, and dynamics of waves that are consistent with existing experimental evidence, as well as the biochemical dependence on various protein partners. Simulation suggests that actin waves are initiated when local actin network activity, caused by an independent process, exceeds a certain threshold. Moreover, diffusion of proteins that form a positive feedback loop with the actin network alone is sufficient for propagation of actin waves at the observed speed of . Decay of the wave back can be caused by scarcity of network components, and the shape of actin waves is highly dependent on the filament disassembly rate. The model allows retraction of actin waves and captures formation of new wave fronts in broken waves. Our results demonstrate that a delicate balance between a positive feedback, filament disassembly, and local availability of network components is essential for the complex dynamics of actin waves. PMID:23741312
Constitutive Relationships and Models in Continuum Theories of Multiphase Flows. [conferences
Decker, Rand (Editor)
1989-01-01
In April, 1989, a workshop on constitutive relationships and models in continuum theories of multiphase flows was held at NASA's Marshall Space Flight Center. Topics of constitutive relationships for the partial or per phase stresses, including the concept of solid phase pressure are discussed. Models used for the exchange of mass, momentum, and energy between the phases in a multiphase flow are also discussed. The program, abstracts, and texts of the presentations from the workshop are included.
A new discretization for the polarizable continuum model within the domain decomposition paradigm.
Stamm, Benjamin; Cancès, Eric; Lipparini, Filippo; Maday, Yvon
2016-02-07
We present a new algorithm to solve the polarizable continuum model equation in a framework compatible with the strategy previously developed by us for the conductor-like screening model based on Schwarz's domain decomposition method (ddCOSMO). The new discretization is systematically improvable and is fully consistent with ddCOSMO so that it reproduces ddCOSMO results for large dielectric constants.
A new discretization for the polarizable continuum model within the domain decomposition paradigm
Stamm, Benjamin; Cancès, Eric; Lipparini, Filippo; Maday, Yvon
2016-02-01
We present a new algorithm to solve the polarizable continuum model equation in a framework compatible with the strategy previously developed by us for the conductor-like screening model based on Schwarz's domain decomposition method (ddCOSMO). The new discretization is systematically improvable and is fully consistent with ddCOSMO so that it reproduces ddCOSMO results for large dielectric constants.
Continuum model of the two-component Becker-Döring equations
Directory of Open Access Journals (Sweden)
Ali Reza Soheili
2004-01-01
Full Text Available The process of collision between particles is a subject of interest in many fields of physics, astronomy, polymer physics, atmospheric physics, and colloid chemistry. If two types of particles are allowed to participate in the cluster coalescence, then the time evolution of the cluster distribution has been described by an infinite system of ordinary differential equations. In this paper, we describe the model with a second-order two-dimensional partial differential equation, as a continuum model.
Herraez, Miguel; Bergan, Andrew C.; Gonzalez, Carlos; Lopes, Claudio S.
2017-01-01
In this work, the fiber kinking phenomenon, which is known as the failure mechanism that takes place when a fiber reinforced polymer is loaded under longitudinal compression, is studied. A computational micromechanics model is employed to interrogate the assumptions of a recently developed mesoscale continuum damage mechanics (CDM) model for fiber kinking based on the deformation gradient decomposition (DGD) and the LaRC04 failure criteria.
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Ghadiani, S.R.
2005-07-01
In this thesis, the new concept of the German Aerospace Center (DLR) for an effusion-cooled ceramic rocket combustion chamber is investigated. Using effusion cooling, the porous inner liner of the chamber is cooled by passing the coolant through its pores. The theoretical treatment of the fluid-saturated deformable porous construction under non-isothermal conditions leads to a coupled solid fluid model which is formulated in this thesis within the framework of the Theory of Porous Media (TPM). The multiphasic continuum mechanical model created allows for the definition of mechanical loads, thermal loads as well as a fluid mass flow across the boundary. All necessary constitutive equations are physically expedient conclusions resulting from the evaluation of the determining entropy inequality. The FE-tool PANDAS from the Institute of Mechanics (civil engineering) at University of Stuttgart is used as numerical solver. The numerical simulations discussed in this work are restricted to the qualitative demonstration of the most important physical effects occurring in the construction under study. For a real design study, material parameters have to be determined by experiments which are not the subject of this thesis. Corresponding experiments are being performed in ongoing activities at the DLR. The model presented in this work has to be understood as a general tool for the design investigation of actively cooled porous constructions. (orig.)
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Elsworth, Derek [Pennsylvania State Univ., State College, PA (United States); Izadi, Ghazal [Pennsylvania State Univ., State College, PA (United States); Gan, Quan [Pennsylvania State Univ., State College, PA (United States); Fang, Yi [Pennsylvania State Univ., State College, PA (United States); Taron, Josh [US Geological Survey, Menlo Park, CA (United States); Sonnenthal, Eric [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
2015-07-28
This work has investigated the roles of effective stress induced by changes in fluid pressure, temperature and chemistry in contributing to the evolution of permeability and induced seismicity in geothermal reservoirs. This work has developed continuum models [1] to represent the progress or seismicity during both stimulation [2] and production [3]. These methods have been used to resolve anomalous observations of induced seismicity at the Newberry Volcano demonstration project [4] through the application of modeling and experimentation. Later work then focuses on the occurrence of late stage seismicity induced by thermal stresses [5] including the codifying of the timing and severity of such responses [6]. Furthermore, mechanistic linkages between observed seismicity and the evolution of permeability have been developed using data from the Newberry project [7] and benchmarked against field injection experiments. Finally, discontinuum models [8] incorporating the roles of discrete fracture networks have been applied to represent stimulation and then thermal recovery for new arrangements of geothermal wells incorporating the development of flow manifolds [9] in order to increase thermal output and longevity in EGS systems.
Continuum modeling of twinning, amorphization, and fracture: theory and numerical simulations
Clayton, J. D.; Knap, J.
2017-12-01
A continuum mechanical theory is used to model physical mechanisms of twinning, solid-solid phase transformations, and failure by cavitation and shear fracture. Such a sequence of mechanisms has been observed in atomic simulations and/or experiments on the ceramic boron carbide. In the present modeling approach, geometric quantities such as the metric tensor and connection coefficients can depend on one or more director vectors, also called internal state vectors. After development of the general nonlinear theory, a first problem class considers simple shear deformation of a single crystal of this material. For homogeneous fields or stress-free states, algebraic systems or ordinary differential equations are obtained that can be solved by numerical iteration. Results are in general agreement with atomic simulation, without introduction of fitted parameters. The second class of problems addresses the more complex mechanics of heterogeneous deformation and stress states involved in deformation and failure of polycrystals. Finite element calculations, in which individual grains in a three-dimensional polycrystal are fully resolved, invoke a partially linearized version of the theory. Results provide new insight into effects of crystal morphology, activity or inactivity of different inelasticity mechanisms, and imposed deformation histories on strength and failure of the aggregate under compression and shear. The importance of incorporation of inelastic shear deformation in realistic models of amorphization of boron carbide is noted, as is a greater reduction in overall strength of polycrystals containing one or a few dominant flaws rather than many diffusely distributed microcracks.
Turan, Başak; Selçuki, Cenk
2014-09-01
Amino acids are constituents of proteins and enzymes which take part almost in all metabolic reactions. Glutamic acid, with an ability to form a negatively charged side chain, plays a major role in intra and intermolecular interactions of proteins, peptides, and enzymes. An exhaustive conformational analysis has been performed for all eight possible forms at B3LYP/cc-pVTZ level. All possible neutral, zwitterionic, protonated, and deprotonated forms of glutamic acid structures have been investigated in solution by using polarizable continuum model mimicking water as the solvent. Nine families based on the dihedral angles have been classified for eight glutamic acid forms. The electrostatic effects included in the solvent model usually stabilize the charged forms more. However, the stability of the zwitterionic form has been underestimated due to the lack of hydrogen bonding between the solute and solvent; therefore, it is observed that compact neutral glutamic acid structures are more stable in solution than they are in vacuum. Our calculations have shown that among all eight possible forms, some are not stable in solution and are immediately converted to other more stable forms. Comparison of isoelectronic glutamic acid forms indicated that one of the structures among possible zwitterionic and anionic forms may dominate over the other possible forms. Additional investigations using explicit solvent models are necessary to determine the stability of charged forms of glutamic acid in solution as our results clearly indicate that hydrogen bonding and its type have a major role in the structure and energy of conformers.
Anisotropic compact star models in Karmarkar space time continuum
Fuloria, Pratibha
2017-12-01
In the present article, we have explored some new anisotropic compact star models by using embedded class one space time metric. We proceed our calculations by assuming a particular form of g_{rr} metric potential and solved for the other metric g_{tt} using Karmarkar condition. The matter density, radial pressure, tangential pressure, mass function, surface red-shift, anisotropy are all well behaved inside the fluid sphere. The solution satisfies all energy conditions i.e. strong energy condition, null energy condition, dominant energy condition and weak energy condition. The solution also satisfies the causality condition and can represent stable stellar fluid system as the adiabatic index Γ > 4/3 and the stability factor -1≤ vt2-vr2≤ 0 holds good inside the fluid sphere. We have framed our solution for two compact stars PSR J1614-2230 and SAX J1808.4-3658, which are well-behaved in all respects. The mass and radius of the compact stars PSR J1614-2230 and SAXJ1808.4-3658, obtained from the models are very close to the observational data proposed by Gangopadhyay et al. (Mon. Not. R. Astron. Soc. 431:3216, 2013) and Bhattacharya (2001) respectively.
A 3D steady-state model of a tendon-driven continuum soft manipulator inspired by the octopus arm.
Renda, F; Cianchetti, M; Giorelli, M; Arienti, A; Laschi, C
2012-06-01
Control and modelling of continuum robots are challenging tasks for robotic researchers. Most works on modelling are limited to piecewise constant curvature. In many cases they neglect to model the actuators or avoid a continuum approach. In particular, in the latter case this leads to a complex model hardly implemented. In this work, a geometrically exact steady-state model of a tendon-driven manipulator inspired by the octopus arm is presented. It takes a continuum approach, fast enough to be implemented in the control law, and includes a model of the actuation system. The model was experimentally validated and the results are reported. In conclusion, the model presented can be used as a tool for mechanical design of continuum tendon-driven manipulators, for planning control strategies or as internal model in an embedded system.
Structural equation modeling of the proximal–distal continuum of adherence drivers
Directory of Open Access Journals (Sweden)
McHorney CA
2012-11-01
Full Text Available Colleen A McHorney,1 Ning Jackie Zhang,2 Timothy Stump,3 Xiaoquan Zhao41US Outcomes Research, Merck, North Wales, PA, 2University of Central Florida, Orlando, 3Indiana University School of Medicine, Indianapolis, 4George Mason University, Fairfax, USAObjectives: Nonadherence to prescription medications has been shown to be significantly influenced by three key medication-specific beliefs: patients' perceived need for the prescribed medication, their concerns about the prescribed medication, and perceived medication affordability. Structural equation modeling was used to test the predictors of these three proximal determinants of medication adherence using the proximal–distal continuum of adherence drivers as the organizing conceptual framework.Methods: In Spring 2008, survey participants were selected from the Harris Interactive Chronic Illness Panel, an internet-based panel of hundreds of thousands of adults with chronic disease. Respondents were eligible for the survey if they were aged 40 years and older, resided in the US, and reported having at least one of six chronic diseases: asthma, diabetes, hyperlipidemia, hypertension, osteoporosis, or other cardiovascular disease. A final sample size of 1072 was achieved. The proximal medication beliefs were measured by three multi-item scales: perceived need for medications, perceived medication concerns, and perceived medication affordability. The intermediate sociomedical beliefs and skills included four multi-item scales: perceived disease severity, knowledge about the prescribed medication, perceived immunity to side effects, and perceived value of nutraceuticals. Generic health beliefs and skills consisted of patient engagement in their care, health information-seeking tendencies, internal health locus of control, a single-item measure of self-rated health, and general mental health. Structural equation modeling was used to model proximal–distal continuum of adherence drivers.Results: The
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Rotureau, J
2005-02-15
The recent experimental results concerning nuclei at the limit of stability close to the drip-lines and in particular the two-proton emitters require a development of new methodologies to reliably calculate and understand properties of those exotic physical systems. In this work we have extended the Shell Model Embedded in the Continuum (SMEC) in order to describe the coupling with two particles in the scattering continuum. We have obtained a microscopic description of the two-proton emission that takes into account the antisymmetrization of the total wavefunction, the configuration mixing and the three-body asymptotics. We have studied the decay of the 1{sub 2}{sup -} state in {sup 18}Ne in two limiting cases: (i) a sequential emission of two protons through the correlated continuum of {sup 17}F and (ii) emission of {sup 2}He cluster that disintegrates because of the final state interaction (diproton emission). Independently of the choice of the effective interaction we have observed that the two-proton emission of the 1{sub 2}{sup -} in {sup 18}Ne is mainly a sequential process; the ratio between the widths of the diproton emission and the sequential decay does not exceed 8% in any case. (author)
The application of single particle hydrodynamics in continuum models of multiphase flow
Decker, Rand
1988-01-01
A review of the application of single particle hydrodynamics in models for the exchange of interphase momentum in continuum models of multiphase flow is presented. Considered are the equations of motion for a laminar, mechanical two phase flow. Inherent to this theory is a model for the interphase exchange of momentum due to drag between the dispersed particulate and continuous fluid phases. In addition, applications of two phase flow theory to de-mixing flows require the modeling of interphase momentum exchange due to lift forces. The applications of single particle analysis in deriving models for drag and lift are examined.
Modeling interface shear behavior of granular materials using micro-polar continuum approach
Ebrahimian, Babak; Noorzad, Ali; Alsaleh, Mustafa I.
2017-08-01
Recently, the authors have focused on the shear behavior of interface between granular soil body and very rough surface of moving bounding structure. For this purpose, they have used finite element method and a micro-polar elasto-plastic continuum model. They have shown that the boundary conditions assumed along the interface have strong influences on the soil behavior. While in the previous studies, only very rough bounding interfaces have been taken into account, the present investigation focuses on the rough, medium rough and relatively smooth interfaces. In this regard, plane monotonic shearing of an infinite extended narrow granular soil layer is simulated under constant vertical pressure and free dilatancy. The soil layer is located between two parallel rigid boundaries of different surface roughness values. Particular attention is paid to the effect of surface roughness of top and bottom boundaries on the shear behavior of granular soil layer. It is shown that the interaction between roughness of bounding structure surface and the rotation resistance of bounding grains can be modeled in a reasonable manner through considered Cosserat boundary conditions. The influence of surface roughness is investigated on the soil shear strength mobilized along the interface as well as on the location and evolution of shear localization formed within the layer. The obtained numerical results have been qualitatively compared with experimental observations as well as DEM simulations, and acceptable agreement is shown.
A Model of Discrete-Continuum Time for a Simple Physical System
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Karimov A. R.
2008-04-01
Full Text Available Proceeding from the assumption that the time flow of an individual object is a real physical value, in the framework of a physical kinetics approach we propose an analogy between time and temperature. The use of such an analogy makes it possible to work out a discrete-continuum model of time for a simple physical system. The possible physical properties of time for the single object and time for the whole system are discussed.
Continuum modelling of pantographic sheets for out-of-plane bifurcation and vibrational analysis
Giorgio, I.; Rizzi, N. L.; Turco, E.
2017-11-01
A nonlinear two-dimensional (2D) continuum with a latent internal structure is introduced as a coarse model of a plane network of beams which, in turn, is assumed as a model of a pantographic structure made up by two families of equispaced beams, superimposed and connected by pivots. The deformation measures of the beams of the network and that of the 2D body are introduced and the former are expressed in terms of the latter by making some kinematical assumptions. The expressions for the strain and kinetic energy densities of the network are then introduced and given in terms of the kinematic quantities of the 2D continuum. To account for the modelling abilities of the 2D continuum in the linear range, the eigenmode and eigenfrequencies of a given specimen are determined. The buckling and post-buckling behaviour of the same specimen, subjected to two different loading conditions are analysed as tests in the nonlinear range. The problems have been solved numerically by means of the COMSOL Multiphysics finite element software.
Continuity and Resurgence: Towards a continuum definition of the CP(N-1) model
Dunne, Gerald V.; Ünsal, Mithat
2013-01-01
We introduce a nonperturbative continuum framework to study the dynamics of quantum field theory (QFT), applied here to the CP(N-1) model. We show that the ambiguities in perturbation theory due to infrared renormalons are exactly canceled by corresponding ambiguities in the nonperturbative sector coming from amplitudes of certain nonperturbative objects: neutral bions and bion-antibions. This provides an explicit weak-coupling interpretation of the IR-renormalons. We use Écalle’s theory of resurgent trans-series and the physical principle of continuity to continuously connect QFT to quantum mechanics, while preventing all intervening rapid crossovers or phase transitions. The quantum mechanics contains the germ of all nonperturbative data, e.g., mass gap, of the QFT, all of which are calculable. For CP(N-1), the results obtained at arbitrary N are consistent with lattice and large-N results. The trans-series expansion, in which perturbative and nonperturbative effects are intertwined, encapsulates the multilength-scale nature of the theory, and eliminates all perturbative and nonperturbative ambiguities under consistent analytic continuation of the coupling. A theorem by Pham et al. implies that the mass gap is a resurgent function, for which resummation of the semiclassical expansion yields finite exact results in the weakly coupled domain.
Simon, Jaan-Willem; Höwer, Daniel; Stier, Bertram; Reese, Stefanie; Fish, Jacob
2017-05-01
Predicting progressive damage in composite materials is essential for the design of most lightweight constructions. When laminated composite structures are considered, both intralaminar and interlaminar (delamination) damage evolution need to be addressed. Typically, these different damage modes are treated separately. On the contrary, in this paper, a continuum damage model is presented which is capable of modeling orthotropic damage progression within layers as well as delamination. The model is formulated in a thermodynamically consistent manner. Moreover, the results are mesh independent due to a fracture energy based regularization scheme.
Continuum fusion solutions for replacement target models in electro-optic detection.
Schaum, Alan
2014-05-01
The additive target model is used routinely in the statistical detection of opaque targets, despite its phenomenological inaccuracy. The more appropriate replacement target model is seldom used, because the standard method for producing a detection algorithm from it proves to be intractable, unless narrow restrictions are imposed. Now, the recently developed continuum fusion (CF) methodology allows an expanded solution set to the general replacement target problem. It also provides a mechanism for producing approximate solutions for the standard approach. We illustrate the principles of CF by using them to generate both types of answers for the correct detection model.
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.
Dielectric relaxation of cytochrome c oxidase: Comparison of the microscopic and continuum models
Leontyev, I. V.; Stuchebrukhov, A. A.
2009-02-01
We have studied a charge-insertion process that models the deprotonation of a histidine side chain in the active site of cytochrome c oxidase (CcO) using both the continuum electrostatic calculations and the microscopic simulations. The group of interest is a ligand to CuB center of CcO, which has been previously suggested to play the role of the proton pumping element in the enzyme; the group is located near a large internal water cavity in the protein. Using the nonpolarizable Amber-99 force field in molecular dynamics (MD) simulations, we have calculated the nuclear part of the reaction-field energy of charging of the His group and combined it with the electronic part, which we estimated in terms of the electronic continuum (EC) model, to obtain the total reaction-field energy of charging. The total free energy obtained in this MDEC approach was then compared with that calculated using pure continuum electrostatic model with variable dielectric parameters. The dielectric constant for the "dry" protein and that of the internal water cavity of CcO were determined as those parameters that provide best agreement between the continuum and microscopic MDEC model. The nuclear (MD) polarization alone (without electronic part) of a dry protein was found to correspond to an unphysically low dielectric constant of only about 1.3, whereas the inclusion of electronic polarizability increases the protein dielectric constant to 2.6-2.8. A detailed analysis is presented as to how the protein structure should be selected for the continuum calculations, as well as which probe and atomic radii should be used for cavity definition. The dielectric constant of the internal water cavity was found to be 80 or even higher using "standard" parameters of water probe radius, 1.4Å, and protein atomic radii from the MD force field for cavity description; such high values are ascribed to the fact that the standard procedure produces unphysically small cavities. Using x-ray data for internal
Measurements of effective total macroscopic cross sections and effective energy of continuum beam
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Kobayashi, Hisao [Rikkyo Univ., Yokosuka, Kanagawa (Japan). Inst. for Atomic Energy
1998-03-01
Two practically useful quantities are introduced in this study to characterize a continuum neutron beam and to describe transmission phenomena of the beam in field of quantitative neutron radiography: an effective energy instead of a peak energy or a mean energy of the spectrum and an effective total macroscopic (ETM) cross section instead of a total macroscopic (TM) cross section defined at the monochromatic energy. The effective energy was evaluated by means of energy dependence of ETM cross section. To realize the method a beam quality indicator (BQI) has been proposed recently. Several effective energies were measured for non-filtered, filtered neutron beams, and outputs of neutron guide tubes in world by the BQI. A thermal neutron beam and three beams modulated by Pb filters with different thicknesses are studied to measure ETM cross sections for various materials and summarized in a table. Validity of the effective energy determined by the BQI is discussed relating with ETM cross sections of materials. (author)
Lee, Kit-Hang; Fu, Denny K C; Leong, Martin C W; Chow, Marco; Fu, Hing-Choi; Althoefer, Kaspar; Sze, Kam Yim; Yeung, Chung-Kwong; Kwok, Ka-Wai
2017-12-01
Bioinspired robotic structures comprising soft actuation units have attracted increasing research interest. Taking advantage of its inherent compliance, soft robots can assure safe interaction with external environments, provided that precise and effective manipulation could be achieved. Endoscopy is a typical application. However, previous model-based control approaches often require simplified geometric assumptions on the soft manipulator, but which could be very inaccurate in the presence of unmodeled external interaction forces. In this study, we propose a generic control framework based on nonparametric and online, as well as local, training to learn the inverse model directly, without prior knowledge of the robot's structural parameters. Detailed experimental evaluation was conducted on a soft robot prototype with control redundancy, performing trajectory tracking in dynamically constrained environments. Advanced element formulation of finite element analysis is employed to initialize the control policy, hence eliminating the need for random exploration in the robot's workspace. The proposed control framework enabled a soft fluid-driven continuum robot to follow a 3D trajectory precisely, even under dynamic external disturbance. Such enhanced control accuracy and adaptability would facilitate effective endoscopic navigation in complex and changing environments.
Effective viscosity of dispersions approached by a statistical continuum method
Mellema, J.; Willemse, M.W.M.
1983-01-01
The problem of the determination of the effective viscosity of disperse systems (emulsions, suspensions) is considered. On the basis of the formal solution of the equations governing creeping flow in a statistically homogeneous dispersion, the effective viscosity is expressed in a series expansion
Hu, Xiaolong; Xu, Zexuan
2017-04-01
A hybrid discrete-continuum numerical model, Variable-Density Flow and Solute Transport - Conduit Flow Process (VDFST-CFP), is developed to simulate seawater intrusion to a coastal karst aquifer with a conduit network. The Darcy-Weisbach equation is applied to simulate the non-laminar groundwater flow in the conduit system that is conceptualized as pipes, while the Darcy equation is used for laminar groundwater flow in the continuum porous medium. Density-dependent groundwater flow with appropriate additional density terms in the conduit is analytically derived. The flow equations are coupled with transport equations, and numerically solved by the finite difference method with an implicit iteration procedure. Two synthetic benchmarks are developed to compare the VDFST-CFP model results with other numerical models, such as the variable-density SEAWAT, constant-density continuum MODFLOW/MT3DMS and constant-density discrete-continuum CFPv2/UMT3D models. The VDFST-CFP model compares reasonably well with the other model results in both conduit and porous medium domains, and well describes water and salt exchanges between the two systems. Under turbulent flow conditions within the conduit, the Darcy-Weisbach equation calculates the flow rate more accurately without the overestimation by the Darcy equation . Sensitivity analysis indicates that conduit diameter, friction factor, matrix hydraulic conductivity, and effective porosity are important parameters in the VDFST-CFP model. The pros and cons of the VDFST-CFP model are discussed, including the model assumptions and simplifications, limitations of the discrete-continuum modeling method, and the convergence criteria. In general, the newly developed VDFST-CFP model provides a new numerical modeling method for simulating seawater intrusion in a coastal karst aquifer with conduits.
Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin
2017-12-14
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.
Skinner, Brian
2016-09-01
Same-sex sexual behaviour is ubiquitous in the animal kingdom, but its adaptive origins remain a prominent puzzle. Here, I suggest the possibility that same-sex sexual behaviour arises as a consequence of the competition between an evolutionary drive for a wide diversity in traits, which improves the adaptability of a population, and a drive for sexual dichotomization of traits, which promotes opposite-sex attraction and increases the rate of reproduction. This trade-off is explored via a simple mathematical `toy model'. The model exhibits a number of interesting features and suggests a simple mathematical form for describing the sexual orientation continuum.
Error analysis for momentum conservation in Atomic-Continuum Coupled Model
Yang, Yantao; Cui, Junzhi; Han, Tiansi
2016-08-01
Atomic-Continuum Coupled Model (ACCM) is a multiscale computation model proposed by Xiang et al. (in IOP conference series materials science and engineering, 2010), which is used to study and simulate dynamics and thermal-mechanical coupling behavior of crystal materials, especially metallic crystals. In this paper, we construct a set of interpolation basis functions for the common BCC and FCC lattices, respectively, implementing the computation of ACCM. Based on this interpolation approximation, we give a rigorous mathematical analysis of the error of momentum conservation equation introduced by ACCM, and derive a sequence of inequalities that bound the error. Numerical experiment is carried out to verify our result.
Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.
2012-01-01
A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.
An extended continuum model accounting for the driver's timid and aggressive attributions
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Cheng, Rongjun; Ge, Hongxia [Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211 (China); Jiangsu Province Collaborative Innovation Center for Modern Urban Traffic Technologies, Nanjing 210096 (China); National Traffic Management Engineering and Technology Research Centre Ningbo University Sub-centre, Ningbo 315211 (China); Wang, Jufeng, E-mail: wjf@nit.zju.edu.cn [Ningbo Institute of Technology, Zhejiang University, Ningbo 315100 (China)
2017-04-18
Considering the driver's timid and aggressive behaviors simultaneously, a new continuum model is put forwarded in this paper. By applying the linear stability theory, we presented the analysis of new model's linear stability. Through nonlinear analysis, the KdV–Burgers equation is derived to describe density wave near the neutral stability line. Numerical results verify that aggressive driving is better than timid act because the aggressive driver will adjust his speed timely according to the leading car's speed. The key improvement of this new model is that the timid driving deteriorates traffic stability while the aggressive driving will enhance traffic stability. The relationship of energy consumption between the aggressive and timid driving is also studied. Numerical results show that aggressive driver behavior can not only suppress the traffic congestion but also reduce the energy consumption. - Highlights: • A new continuum model is developed with the consideration of the driver's timid and aggressive behaviors simultaneously. • Applying the linear stability theory, the new model's linear stability is obtained. • Through nonlinear analysis, the KdV–Burgers equation is derived. • The energy consumption for this model is studied.
Bergan, Andrew C.; Leone, Frank A., Jr.
2016-01-01
A new model is proposed that represents the kinematics of kink-band formation and propagation within the framework of a mesoscale continuum damage mechanics (CDM) model. The model uses the recently proposed deformation gradient decomposition approach to represent a kink band as a displacement jump via a cohesive interface that is embedded in an elastic bulk material. The model is capable of representing the combination of matrix failure in the frame of a misaligned fiber and instability due to shear nonlinearity. In contrast to conventional linear or bilinear strain softening laws used in most mesoscale CDM models for longitudinal compression, the constitutive response of the proposed model includes features predicted by detailed micromechanical models. These features include: 1) the rotational kinematics of the kink band, 2) an instability when the peak load is reached, and 3) a nonzero plateau stress under large strains.
Duives, Dorine C.; Daamen, Winnie; Hoogendoorn, Serge P.
2016-04-01
In recent years numerous pedestrian simulation tools have been developed that can support crowd managers and government officials in their tasks. New technologies to monitor pedestrian flows are in dire need of models that allow for rapid state-estimation. Many contemporary pedestrian simulation tools model the movements of pedestrians at a microscopic level, which does not provide an exact solution. Macroscopic models capture the fundamental characteristics of the traffic state at a more aggregate level, and generally have a closed form solution which is necessary for rapid state estimation for traffic management purposes. This contribution presents a next step in the calibration and validation of the macroscopic continuum model detailed in Hoogendoorn et al. (2014). The influence of global and local route choice on the development of crowd movement phenomena, such as dissipation, lane-formation and stripe-formation, is studied. This study shows that most self-organization phenomena and behavioural trends only develop under very specific conditions, and as such can only be simulated using specific parameter sets. Moreover, all crowd movement phenomena can be reproduced by means of the continuum model using one parameter set. This study concludes that the incorporation of local route choice behaviour and the balancing of the aptitude of pedestrians with respect to their own class and other classes are both essential in the correct prediction of crowd movement dynamics.
Bruns, Eric J; Duong, Mylien T; Lyon, Aaron R; Pullmann, Michael D; Cook, Clayton R; Cheney, Douglas; McCauley, Elizabeth
2016-03-01
The education sector offers compelling opportunities to address the shortcomings of traditional mental health delivery systems and to prevent and treat youth mental, emotional, and behavioral (MEB) problems. Recognizing that social and emotional wellness is intrinsically related to academic success, schools are moving to adopt multi-tier frameworks based on the public health model that provide a continuum of services to all children, including services to address both academic and MEB problems. In this article, we review the potential value of multi-tier frameworks in facilitating access to, and increasing the effectiveness of, mental health services in schools, and review the empirical support for school-based mental health interventions by tier. We go on to describe a community-academic partnership between the Seattle Public Schools and the University of Washington School Mental Health Assessment, Research, and Training (SMART) Center that exemplifies how multi-tier educational frameworks, research and evidence, and purposeful collaboration can combine to improve development and implementation of a range of school-based strategies focused on MEB needs of students. Finally, we present a set of 10 recommendations that may help guide other research and practice improvement efforts to address MEB problems in youth through effective school mental health programming. (PsycINFO Database Record (c) 2016 APA, all rights reserved).
Combined macro-meso scale modeling of sintering. Part I: Continuum approach
Energy Technology Data Exchange (ETDEWEB)
OLEVSKY,EUGENE A.; TIKARE,VEENA
2000-05-23
An integrated approach, including a continuum theory of sintering and mesostructure evolution analysis, is used for the solution of the problem of bi-layered structure sintering. Two types of bi-layered structures are considered: layers of the same material different by initial porosity, and layers of two different materials. The effective sintering stress and the normalized bulk modulus for the bi-layer powder sintering are derived based on mesoscale simulations. The combined effect of the layers' porosity and differences in sintering rate on shrinkage and warpage is studied for both sintering on a rigid substrate and free sintering.
Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.
Lipparini, Filippo; Stamm, Benjamin; Cancès, Eric; Maday, Yvon; Mennucci, Benedetta
2013-08-13
In this contribution, an efficient, parallel, linear scaling implementation of the conductor-like screening model (COSMO) is presented, following the domain decomposition (dd) algorithm recently proposed by three of us. The implementation is detailed and its linear scaling properties, both in computational cost and memory requirements, are demonstrated. Such behavior is also confirmed by several numerical examples on linear and globular large-sized systems, for which the calculation of the energy and of the forces is achieved with timings compatible with the use of polarizable continuum solvation for molecular dynamics simulations.
Fracture-Based Mesh Size Requirements for Matrix Cracks in Continuum Damage Mechanics Models
Leone, Frank A.; Davila, Carlos G.; Mabson, Gerald E.; Ramnath, Madhavadas; Hyder, Imran
2017-01-01
This paper evaluates the ability of progressive damage analysis (PDA) finite element (FE) models to predict transverse matrix cracks in unidirectional composites. The results of the analyses are compared to closed-form linear elastic fracture mechanics (LEFM) solutions. Matrix cracks in fiber-reinforced composite materials subjected to mode I and mode II loading are studied using continuum damage mechanics and zero-thickness cohesive zone modeling approaches. The FE models used in this study are built parametrically so as to investigate several model input variables and the limits associated with matching the upper-bound LEFM solutions. Specifically, the sensitivity of the PDA FE model results to changes in strength and element size are investigated.
Castorino, Kristin; Jovanovič, Lois
2013-12-01
Women with gestational diabetes mellitus require a continuum of care before, during, and after pregnancy for optimal management of hyperglycemia. Postpartum education and lifestyle modification should begin during pregnancy, and should continue during the postpartum period. Women should receive education on the long-term risk of type 2 diabetes mellitus, and should be encouraged to breastfeed, engage in regular physical activity, and select a highly effective contraceptive method in preparation for subsequent pregnancy. Postpartum women with gestational diabetes mellitus should be empowered to take ownership of their own health, including knowledge of health indicators such as weight, waist circumference hemoglobin A1C levels, and fasting and postprandial blood glucose levels.
Gibbs free energy and integrability of continuum models for granular media at equilibrium
Varsakelis, C.
2015-05-01
In this letter, we address the problem of the integrability of a continuum model for granular media at equilibrium. By the means of a formal integrability analysis, we show that the equilibrium limit of such models can be cast into a gradient equation with zero right-hand side. In turn, this implies that the model of interest is inherently Frobenius integrable, in the absence of additional compatibility conditions. Moreover, the quantity inside the gradient is identified with the granular material's Gibbs free energy. Consequently, the integrability for the model at hand is equivalent to setting the Gibbs free energy of the granular material constant throughout the domain. In other words, integrability is equivalent to the definition of equilibrium employed in statistical physics.
Deng, Zijuan; Guan, Huade; Hutson, John; Forster, Michael A.; Wang, Yunquan; Simmons, Craig T.
2017-06-01
A novel simple soil-plant-atmospheric continuum model that emphasizes the vegetation's role in controlling water transfer (v-SPAC) has been developed in this study. The v-SPAC model aims to incorporate both plant and soil hydrological measurements into plant water transfer modeling. The model is different from previous SPAC models in which v-SPAC uses (1) a dynamic plant resistance system in the form of a vulnerability curve that can be easily obtained from sap flow and stem xylem water potential time series and (2) a plant capacitance parameter to buffer the effects of transpiration on root water uptake. The unique representation of root resistance and capacitance allows the model to embrace SPAC hydraulic pathway from bulk soil, to soil-root interface, to root xylem, and finally to stem xylem where the xylem water potential is measured. The v-SPAC model was tested on a native tree species in Australia, Eucalyptus crenulata saplings, with controlled drought treatment. To further validate the robustness of the v-SPAC model, it was compared against a soil-focused SPAC model, LEACHM. The v-SPAC model simulation results closely matched the observed sap flow and stem water potential time series, as well as the soil moisture variation of the experiment. The v-SPAC model was found to be more accurate in predicting measured data than the LEACHM model, underscoring the importance of incorporating root resistance into SPAC models and the benefit of integrating plant measurements to constrain SPAC modeling.
Directory of Open Access Journals (Sweden)
Milašinović Dragan D.
2015-01-01
Full Text Available A new analytical model for the prediction of concrete response under uniaxial compression and its experimental verification is presented in this paper. The proposed approach, referred to as the rheological-dynamical continuum damage model, combines rheological-dynamical analogy and damage mechanics. Within the framework of this approach the key continuum parameters such as the creep coefficient, Poisson’s ratio and damage variable are functionally related. The critical values of the creep coefficient and damage variable under peak stress are used to describe the failure mode of the concrete cylinder. The ultimate strain is determined in the post-peak regime only, using the secant stress-strain relation from damage mechanics. The post-peak branch is used for the energy analysis. Experimental data for five concrete compositions were obtained during the examination presented herein. The principal difference between compressive failure and tensile fracture is that there is a residual stress in the specimens, which is a consequence of uniformly accelerated motion of load during the examination of compressive strength. The critical interpenetration displacements and crushing energy are obtained theoretically based on the concept of global failure analysis. [Projekat Ministarstva nauke Republike Srbije, br. ON 174027: Computational Mechanics in Structural Engineering i br. TR 36017: Utilization of by-products and recycled waste materials in concrete composites for sustainable construction development in Serbia: Investigation and environmental assessment of possible applications
An extended continuum model accounting for the driver's timid and aggressive attributions
Cheng, Rongjun; Ge, Hongxia; Wang, Jufeng
2017-04-01
Considering the driver's timid and aggressive behaviors simultaneously, a new continuum model is put forwarded in this paper. By applying the linear stability theory, we presented the analysis of new model's linear stability. Through nonlinear analysis, the KdV-Burgers equation is derived to describe density wave near the neutral stability line. Numerical results verify that aggressive driving is better than timid act because the aggressive driver will adjust his speed timely according to the leading car's speed. The key improvement of this new model is that the timid driving deteriorates traffic stability while the aggressive driving will enhance traffic stability. The relationship of energy consumption between the aggressive and timid driving is also studied. Numerical results show that aggressive driver behavior can not only suppress the traffic congestion but also reduce the energy consumption.
Creep Tests and Modeling Based on Continuum Damage Mechanics for T91 and T92 Steels
Pan, J. P.; Tu, S. H.; Zhu, X. W.; Tan, L. J.; Hu, B.; Wang, Q.
2017-12-01
9-11%Cr ferritic steels play an important role in high-temperature and high-pressure boilers of advanced power plants. In this paper, a continuum damage mechanics (CDM)-based creep model was proposed to study the creep behavior of T91 and T92 steels at high temperatures. Long-time creep tests were performed for both steels under different conditions. The creep rupture data and creep curves obtained from creep tests were captured well by theoretical calculation based on the CDM model over a long creep time. It is shown that the developed model is able to predict creep data for the two ferritic steels accurately up to tens of thousands of hours.
3D continuum phonon model for group-IV 2D materials
Willatzen, Morten
2017-06-30
A general three-dimensional continuum model of phonons in two-dimensional materials is developed. Our first-principles derivation includes full consideration of the lattice anisotropy and flexural modes perpendicular to the layers and can thus be applied to any two-dimensional material. In this paper, we use the model to not only compare the phonon spectra among the group-IV materials but also to study whether these phonons differ from those of a compound material such as molybdenum disulfide. The origin of quadratic modes is clarified. Mode coupling for both graphene and silicene is obtained, contrary to previous works. Our model allows us to predict the existence of confined optical phonon modes for the group-IV materials but not for molybdenum disulfide. A comparison of the long-wavelength modes to density-functional results is included.
Coupled Hybrid Continuum-Discrete Model of Tumor Angiogenesis and Growth.
Directory of Open Access Journals (Sweden)
Jie Lyu
Full Text Available The processes governing tumor growth and angiogenesis are codependent. To study the relationship between them, we proposed a coupled hybrid continuum-discrete model. In this model, tumor cells, their microenvironment (extracellular matrixes, matrix-degrading enzymes, and tumor angiogenic factors, and their network of blood vessels, described by a series of discrete points, were considered. The results of numerical simulation reveal the process of tumor growth and the change in microenvironment from avascular to vascular stage, indicating that the network of blood vessels develops gradually as the tumor grows. Our findings also reveal that a tumor is divided into three regions: necrotic, semi-necrotic, and well-vascularized. The results agree well with the previous relevant studies and physiological facts, and this model represents a platform for further investigations of tumor therapy.
ABSINTH: a new continuum solvation model for simulations of polypeptides in aqueous solutions.
Vitalis, Andreas; Pappu, Rohit V
2009-04-15
A new implicit solvation model for use in Monte Carlo simulations of polypeptides is introduced. The model is termed ABSINTH for self-Assembly of Biomolecules Studied by an Implicit, Novel, and Tunable Hamiltonian. It is designed primarily for simulating conformational equilibria and oligomerization reactions of intrinsically disordered proteins in aqueous solutions. The paradigm for ABSINTH is conceptually similar to the EEF1 model of Lazaridis and Karplus (Proteins 1999, 35, 133). In ABSINTH, the transfer of a polypeptide solute from the gas phase into a continuum solvent is the sum of a direct mean field interaction (DMFI), and a term to model the screening of polar interactions. Polypeptide solutes are decomposed into a set of distinct solvation groups. The DMFI is a sum of contributions from each of the solvation groups, which are analogs of model compounds. Continuum-mediated screening of electrostatic interactions is achieved using a framework similar to the one used for the DMFI. Promising results are shown for a set of test cases. These include the calculation of NMR coupling constants for short peptides, the assessment of the thermal stability of two small proteins, reversible folding of both an alpha-helix and a beta-hairpin forming peptide, and the polymeric properties of intrinsically disordered polyglutamine peptides of varying lengths. The tests reveal that the computational expense for simulations with the ABSINTH implicit solvation model increase by a factor that is in the range of 2.5-5.0 with respect to gas-phase calculations. 2008 Wiley Periodicals, Inc.
Innovation in pediatric surgery: the surgical innovation continuum and the ETHICAL model.
Schwartz, Jennifer A T
2014-04-01
Innovations are indispensable to the practice and advancement of pediatric surgery. Children represent a special type of vulnerable population and must be protected since they do not have legal capacity to consent, and their parent's judgment may be compromised in circumstances when the child is very ill or no adequate therapy exists. In an effort to protect patients, legislators could pass and enforce laws that prohibit or curtail surgical innovations and thus stifle noble advancement of the practice. The goals of this paper are, 1) To clearly define the characteristics of surgical innovation types so interventions may be classified into 1 of 3 distinct categories along a continuum: Practice Variation, Transition Zone, and Experimental Research, and 2) To propose a practical systematic method to guide surgeon decision-making when approaching interventions that fall into the "Transition Zone" category on the Surgical Intervention Continuum. The ETHICAL model allows those that know the intricacies and nuances of pediatric surgery best, the pediatric surgeons and professional pediatric surgical societies, to participate in self-regulation of innovation in a manner that safeguards patients without stifling creativity or unduly hampering surgical progress. Copyright © 2014 Elsevier Inc. All rights reserved.
Phonons around a soliton in a continuum model of t-(CH)x
Ono, Y.; Terai, A.; Wada, Y.
1986-05-01
The eigenvalue problem for phonons around a soliton in a continuum model of trans-polyacetylene t-(CH)x, the so-called TLM model (Takayama et al, 1980), is reinvestigated using a kernel which satisfies the correct boundary condition. The three localized modes are reproduced, two with even parity and one with odd parity. The phase-shift analysis of the extended modes confirms their existence if the one-dimensional version of Levinson's theorem is applicable to the present problem. It is found that the phase shifts of even and odd modes differ from each other in the long-wavelength limit. The conclusion of Ito et al. (1984), that the scattering of phonons by the soliton is reflectionless, has to be modified in this limit, where phonons suffer reflection from the soliton.
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.
Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta; Frisch, Michael J
2011-03-08
We present a new strategy for the solution of the self-consistent field (SCF) equations when solvent effects are included by means of the polarizable continuum model (PCM). By exploiting the recently introduced variational formalism of the PCM (VPCM), we are able to recast the self-consistent reaction field problem as an energy functional of both electronic and polarization degrees of freedom. The variational minimization of such a functional leads to the free energy of the solvated molecule at a given geometry. In this contribution we describe an effective procedure and its implementation to achieve the solution of such a variational problem. Moreover, we present numerical evidence that the new approach is superior to the traditional one in terms of performance, especially when a relatively inexpensive semiempirical method is used to describe medium- and large-size solutes.
A continuum mechanics-based musculo-mechanical model for esophageal transport
Kou, Wenjun; Griffith, Boyce E.; Pandolfino, John E.; Kahrilas, Peter J.; Patankar, Neelesh A.
2017-11-01
In this work, we extend our previous esophageal transport model using an immersed boundary (IB) method with discrete fiber-based structural model, to one using a continuum mechanics-based model that is approximated based on finite elements (IB-FE). To deal with the leakage of flow when the Lagrangian mesh becomes coarser than the fluid mesh, we employ adaptive interaction quadrature points to deal with Lagrangian-Eulerian interaction equations based on a previous work (Griffith and Luo [1]). In particular, we introduce a new anisotropic adaptive interaction quadrature rule. The new rule permits us to vary the interaction quadrature points not only at each time-step and element but also at different orientations per element. This helps to avoid the leakage issue without sacrificing the computational efficiency and accuracy in dealing with the interaction equations. For the material model, we extend our previous fiber-based model to a continuum-based model. We present formulations for general fiber-reinforced material models in the IB-FE framework. The new material model can handle non-linear elasticity and fiber-matrix interactions, and thus permits us to consider more realistic material behavior of biological tissues. To validate our method, we first study a case in which a three-dimensional short tube is dilated. Results on the pressure-displacement relationship and the stress distribution matches very well with those obtained from the implicit FE method. We remark that in our IB-FE case, the three-dimensional tube undergoes a very large deformation and the Lagrangian mesh-size becomes about 6 times of Eulerian mesh-size in the circumferential orientation. To validate the performance of the method in handling fiber-matrix material models, we perform a second study on dilating a long fiber-reinforced tube. Errors are small when we compare numerical solutions with analytical solutions. The technique is then applied to the problem of esophageal transport. We use two
A continuum mechanics-based musculo-mechanical model for esophageal transport.
Kou, Wenjun; Griffith, Boyce E; Pandolfino, John E; Kahrilas, Peter J; Patankar, Neelesh A
2017-10-01
In this work, we extend our previous esophageal transport model using an immersed boundary (IB) method with discrete fiber-based structural model, to one using a continuum mechanics-based model that is approximated based on finite elements (IB-FE). To deal with the leakage of flow when the Lagrangian mesh becomes coarser than the fluid mesh, we employ adaptive interaction quadrature points to deal with Lagrangian-Eulerian interaction equations based on a previous work (Griffith and Luo [1]). In particular, we introduce a new anisotropic adaptive interaction quadrature rule. The new rule permits us to vary the interaction quadrature points not only at each time-step and element but also at different orientations per element. This helps to avoid the leakage issue without sacrificing the computational efficiency and accuracy in dealing with the interaction equations. For the material model, we extend our previous fiber-based model to a continuum-based model. We present formulations for general fiber-reinforced material models in the IB-FE framework. The new material model can handle non-linear elasticity and fiber-matrix interactions, and thus permits us to consider more realistic material behavior of biological tissues. To validate our method, we first study a case in which a three-dimensional short tube is dilated. Results on the pressure-displacement relationship and the stress distribution matches very well with those obtained from the implicit FE method. We remark that in our IB-FE case, the three-dimensional tube undergoes a very large deformation and the Lagrangian mesh-size becomes about 6 times of Eulerian mesh-size in the circumferential orientation. To validate the performance of the method in handling fiber-matrix material models, we perform a second study on dilating a long fiber-reinforced tube. Errors are small when we compare numerical solutions with analytical solutions. The technique is then applied to the problem of esophageal transport. We use two
Hertel, Peter
2012-01-01
This small book on the properties of continuously distributed matter covers a huge field. It sets out the governing principles of continuum physics and illustrates them by carefully chosen examples. These examples comprise structural mechanics and elasticity, fluid media, electricity and optics, thermoelectricity, fluctuation phenomena and more, from Archimedes' principle via Brownian motion to white dwarfs. Metamaterials, pattern formation by reaction-diffusion and surface plasmon polaritons are dealt with as well as classical topics such as Stokes' formula, beam bending and buckling, crystal optics and electro- and magnetooptic effects, dielectric waveguides, Ohm's law, surface acoustic waves, to mention just some. The set of balance equations for content, flow and production of particles, mass, charge, momentum, energy and entropy is augmented by material, or constitutive equations. They describe entire classes of materials, such as viscid fluids and gases, elastic media, dielectrics or electrical con...
Energy Technology Data Exchange (ETDEWEB)
Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr [INAC, SP2M/L-Sim, CEA/UJF Cedex 09, 38054 Grenoble (France); Jacquemin, Denis [Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France); Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5 (France); Blase, Xavier [CNRS, Inst. NÉEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst. NÉEL, F-38000 Grenoble (France)
2016-04-28
We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.
Continuum and line modelling of discs around young stars - I. 300 000 disc models for HERSCHEL/GASPS
Woitke, Peter; Pinte, Christophe; Tilling, Ian; Menard, Francois; Kamp, Inga; Thi, Wing-Fai; Duchene, Gaspard; Augereau, Jean-Charles
2010-01-01
We have combined the thermo-chemical disc code ProDiMo with the Monte Carlo radiative transfer code MCFOST to calculate a grid of ~300000 circumstellar disc models, systematically varying 11 stellar, disc and dust parameters including the total disc mass, several disc shape parameters and the dust-to-gas ratio. For each model, dust continuum and line radiative transfer calculations are carried out for 29 far IR, sub-mm and mm lines of [OI], [CII], 12CO and o/p-H2O under 5 inclinations. The gr...
Xiao, Li; Luo, Ray
2017-12-01
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.
Wang, Xiaoling; Meng, Shuo; Han, Jingshi
2017-10-03
The Bacterial flagellar filament can undergo a polymorphic phase transition in response to both mechanical and chemical variations in vitro and in vivo environments. Under mechanical stimuli, such as viscous flow or forces induced by motor rotation, the filament changes its phase from left-handed normal (N) to right-handed semi-coiled (SC) via phase nucleation and growth. Our detailed mechanical analysis of existing experiments shows that both torque and bending moment contribute to the filament phase transition. In this paper, we establish a non-convex and non-local continuum model based on the Ginzburg-Landau theory to describe main characteristics of the filament phase transition such as new-phase nucleation, growth, propagation and the merging of neighboring interfaces. The finite element method (FEM) is adopted to simulate the phase transition under a displacement-controlled loading condition (rotation angle and bending deflection). We show that new-phase nucleation corresponds to the maximum torque and bending moment at the stuck end of the filament. The hysteresis loop in the loading and unloading curves indicates energy dissipation. When the new phase grows and propagates, torque and bending moment remain static. We also find that there is a drop in load when the two interfaces merge, indicating a concomitant reduction in the interfacial energy. Finally, the interface thickness is governed by the coefficients of the gradient of order parameters in the non-local interface energy. Our continuum theory and the finite element method provide a method to study the mechanical behavior of such biomaterials. Copyright © 2017 Elsevier Ltd. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Kowalski, Adam F. [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Mathioudakis, Mihalis [Astrophysics Research Centre, School of Mathematics and Physics, Queen’s University Belfast, Belfast, BT7 1NN (United Kingdom); Hawley, Suzanne L.; Hilton, Eric J. [Department of Astronomy, University of Washington, Box 351580, Seattle, WA 98195 (United States); Wisniewski, John P. [HL Dodge Department of Physics and Astronomy, University of Oklahoma, 440 W Brooks Street, Norman, OK 73019 (United States); Dhillon, Vik S. [Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH (United Kingdom); Marsh, Tom R. [Department of Physics, Gibbet Hill Road, University of Warwick, Coventry CV4 7AL (United Kingdom); Brown, Benjamin P., E-mail: adam.f.kowalski@nasa.gov [Laboratory for Atmospheric and Space Physics and Department of Astrophysical and Planetary Sciences, University of Colorado, Boulder, Colorado 80309 (United States)
2016-04-01
We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. The NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color–color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 10{sup 4} K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100.
Radiative capture reaction {sup 7}Be(p,{gamma}){sup 8}B in the continuum shell model
Energy Technology Data Exchange (ETDEWEB)
Bennaceur, K.; Ploszajczak, M. [Grand Accelerateur National d`Ions Lourds (GANIL), Caen (France); Nowacki, F. [Grand Accelerateur National d`Ions Lourds (GANIL), Caen (France)]|[Lab. de Physique Theorique Strasbourg, Strasbourg (France); Okolowicz, J. [Grand Accelerateur National d`Ions Lourds (GANIL), Caen (France)]|[Inst. of Nuclear Physics, Krakow (Poland)
1998-06-01
We present here the first application of realistic shell model (SM) including coupling between many-particle (quasi-)bound states and the continuum of one-particle scattering states to the calculation of the total capture cross section and the astrophysical factor in the reaction {sup 7}Be(p,{gamma}){sup 8}B. (orig.)
Huber, M.; Keller, F.; Säckel, W.; Hirschler, M.; Kunz, P.; Hassanizadeh, S. M.; Nieken, U.
2016-04-01
The description of wetting phenomena is a challenging problem on every considerable length-scale. The behavior of interfaces and contact lines on the continuum scale is caused by intermolecular interactions like the Van der Waals forces. Therefore, to describe surface tension and the resulting dynamics of interfaces and contact lines on the continuum scale, appropriate formulations must be developed. While the Continuum Surface Force (CSF) model is well-engineered for the description of interfaces, there is still a lack of treatment of contact lines, which are defined by the intersection of an ending fluid interface and a solid boundary surface. In our approach we use a balance equation for the contact line and extend the Navier-Stokes equations in analogy to the extension of a two-phase interface in the CSF model. Since this model depicts a physically motivated approach on the continuum scale, no fitting parameters are introduced and the deterministic description leads to a dynamical evolution of the system. As verification of our theory, we show a Smoothed Particle Hydrodynamics (SPH) model and simulate the evolution of droplet shapes and their corresponding contact angles.
DEFF Research Database (Denmark)
Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen
2013-01-01
An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...
Tang, Youneng; Valocchi, Albert J.; Werth, Charles J.
2015-03-01
It is a challenge to upscale solute transport in porous media for multispecies bio-kinetic reactions because of incomplete mixing within the elementary volume and because biofilm growth can change porosity and affect pore-scale flow and diffusion. To address this challenge, we present a hybrid model that couples pore-scale subdomains to continuum-scale subdomains. While the pore-scale subdomains involving significant biofilm growth and reaction are simulated using pore-scale equations, the other subdomains are simulated using continuum-scale equations to save computational time. The pore-scale and continuum-scale subdomains are coupled using a mortar method to ensure continuity of solute concentration and flux at the interfaces. We present results for a simplified two-dimensional system, neglect advection, and use dual Monod kinetics for solute utilization and biofilm growth. The results based on the hybrid model are consistent with the results based on a pore-scale model for three test cases that cover a wide range of Damköhler (Da = reaction rate/diffusion rate) numbers for both homogeneous (spatially periodic) and heterogeneous pore structures. We compare results from the hybrid method with an upscaled continuum model and show that the latter is valid only for cases of small Damköhler numbers, consistent with other results reported in the literature.
Continuum and line modelling of discs around young stars - I. 300000 disc models for HERSCHEL/GASPS
Woitke, P.; Pinte, C.; Tilling, I.; Ménard, F.; Kamp, I.; Thi, W.-F.; Duchêne, G.; Augereau, J.-C.
2010-06-01
We have combined the thermo-chemical disc code ProDiMo with the Monte Carlo radiative transfer code MCFOST to calculate a grid of ~300000 circumstellar disc models, systematically varying 11 stellar, disc and dust parameters including the total disc mass, several disc shape parameters and the dust-to-gas ratio. For each model, dust continuum and line radiative transfer calculations are carried out for 29 far-infrared, sub-mm and mm lines of [OI], [CII], 12CO and o/p-H2O under five inclinations. The grid allows us to study the influence of the input parameters on the observables, to make statistical predictions for different types of circumstellar discs and to find systematic trends and correlations between the parameters, the continuum fluxes and the line fluxes. The model grid, comprising the calculated disc temperature and chemical structures, the computed spectral energy distributions, line fluxes and profiles, will be used in particular for the data interpretation of the HERSCHEL open time-key program GASPS. The calculated line fluxes show a strong dependence on the assumed ultraviolet excess of the central star and on the disc flaring. The fraction of models predicting [OI] and [CII] fine-structure lines fluxes above HERSCHEL/PACS and SPICA/SAFARI detection limits is calculated as a function of disc mass. The possibility of deriving the disc gas mass from line observations is discussed.
A Micro-Mechanically Based Continuum Model for Strain-Induced Crystallization in Natural Rubber
Mistry, Sunny Jigger
Recent experimental results show that strain-induced crystallization can substantially improve the crack growth resistance of natural rubber. While this might suggest superior designs of tires or other industrial applications where elastomers are used, a more thorough understanding of the underlying physics of strain-induced crystallization in natural rubber has to be developed before any design process can be started. The objective of this work is to develop a computationally-accessible micro-mechanically based continuum model, which is able to predict the macroscopic behavior of strain crystallizing natural rubber. While several researchers have developed micro-mechanical models of partially crystallized polymer chains, their results mainly give qualitative agreement with experimental data due to a lack of good micro-macro transition theories or the lack of computational power. However, recent developments in multiscale modeling in polymers provide new tools to continue this early work. In this thesis, a new model is proposed to model strain-induced crystallization in natural rubber. To this end, a micro-mechanical model of a constrained partially crystallized polymer chain with an extended-chain crystal is derived and connected to the macroscopic level using the non-affine micro-sphere model. On the macroscopic level, a thermodynamically consistent framework for strain-crystallizing materials is developed, and a description of the crystallization kinetics is introduced. For that matter, an evolution law for crystallization based on the gradient of the macroscopic Helmholtz free energy function (chemical potential) in combination with a simple threshold function is used. A numerical implementation of the model is proposed and its predictive performance assessed using published data.
DEFF Research Database (Denmark)
Hansen, Jesper S; Dyre, Jeppe C; Daivis, Peter
2015-01-01
This paper introduces the fundamental continuum theory governing momentum transport in isotropic nanofluidic systems. The theory is an extension of the classical Navier-Stokes equation, and includes coupling between translational and rotational degrees of freedom as well as nonlocal response...... functions that incorporate spatial correlations. The continuum theory is compared with molecular dynamics simulation data for both relaxation processes and fluid flows, showing excellent agreement on the nanometer length scale. We also present practical tools to estimate when the extended theory should...
Mukherjee, Sushovan; Gopalakrishnan, S.
2017-04-01
Grapahene is a two dimensional allotrope of carbon. Since the onset of current century, particularly, upon successful exfoliation of single layer graphene, it has received significant research attention because of some of the extreme mechanical, thermal, electromagnetic and optical properties it exhibits. As various applications of graphene have been envisioned and their realizations attempted, dynamic characteristics of graphene also became an extremely important field of study. Based on solid state physics and first principle analysis, dispersion relationship of graphene has been computed using various methods. Some of these methods rely on various inter atomic potentials and force-fields. An approximate technique of mechanical characterization involves atomisticcontinuum modeling of carbon carbon bonds in graphene and its rolled 1D form carbon nanotube. In this technique, the carbon-carbon bonds are modeled as 1D frame elements. The equivalence of energies in various modes of the actual structure and the equivalent mechanical system has led to specification of various model parameters. Here, based on atomistic continuum method, we attempt to compute the dispersion relationship accounting for the bonded interactions and the next nearest non-bonded interactions. For that purpose we use frequency domain spectral finite element method with pointed inertial components. It has been shown that it is possible to obtain the dispersion relationship close to the one computed using ab-initio method.
Mostovaya, Alina; Koehler, Birgit; Guillemette, François; Brunberg, Anna-Kristina; Tranvik, Lars J.
2016-07-01
To address the link between the composition and decomposition of freshwater dissolved organic matter (DOM), we manipulated the DOM from three boreal lakes using preincubations with UV light to cleave large aromatic molecules and polyvinylpyrrolidone (PVP) to remove colored phenolic compounds. Subsequently, we monitored the dissolved organic carbon (DOC) loss over 4 months of microbial degradation in the dark to assess how compositional changes in DOM affected different aspects of the reactivity continuum, including the distribution of the apparent decay coefficients. We observed profound effects on decomposition kinetics, with pronounced shifts in the relative share of rapidly and more slowly decomposing fractions of the DOM. In the UV-exposed treatment initial apparent decay coefficient k0 was almost threefold higher than in the control. Significantly higher relative DOC loss in the UV-exposed treatment was sustained for 2 months of incubation, after which decay coefficients converged with those in the control. The PVP removed compounds with absorbance and fluorescence characteristics representative of aromatic compounds, which led to slower decomposition, compared to that in the control. Our results demonstrate the reactivity continuum underlying the decomposition of DOM in freshwaters and highlight the importance of intrinsic properties of DOM in determining its decomposition kinetics.
Modeling of near-continuum laminar boundary layer shocks using DSMC
Tumuklu, Ozgur; Levin, Deborah A.; Gimelshein, Sergey F.; Austin, Joanna M.
2016-11-01
The hypersonic flow of nitrogen gas over a double wedge was simulated by the DSMC method using two-dimensional and three-dimensional geometries. The numerical results were compared with experiments conducted in the HET facility for a high-enthalpy pure nitrogen flow corresponding to a free stream Mach number of approximately seven. Since the conditions for the double wedge case are near-continuum and surface heat flux and size of the separation are sensitive to DSMC numerical parameters, special attention was paid to the convergence of these parameters for both geometries. At the beginning of the simulation, the separation zone was predicted to be small and the heat flux values for the 2-D model were comparable to the experimental data. However, for increasing time, it was observed that the heat flux values and shock profile strongly deviated from the experiment. Investigation of a three-dimensional model showed that the flow is truly three-dimensional and the side edge pressure relief provides good agreement between simulations and the experiment.
Serebrennikov, Aleksey M.
2014-09-01
Here, we introduce a nonlinear continuum mechanical theoretical model of dissipative plasmonic oscillations relying on the principle of least action. The proposed theory has allowed obtaining the expression of a stress tensor for an “electron gas-ionic frame” system. In parallel, an initial boundary value problem for nonlinear integrodifferential equations constituting the model has been formulated. On the basis of a finite-difference approach the iterative solution method, algorithm and solver have been worked out. Thereby we have investigated the phenomena of harmonic multiples generation by a cluster of metal nanoparticles. Also by using these tools the estimate of the density function parameter satisfying the requirement of regular oscillations has been obtained numerically. On the ground of extensive numerical runs it was found that for a given set of parameters the system response turned out to be mainly linear, however the contributions of the closest odd harmonic multiples (third and fifth) were well resolved under quantitative analysis. This result allows the nonlinearity governable by the principal equation of motion to be associated with Kerr's type nonlinearity.
Temperature effect on nitrogen-induced absorption of oxygen in the Herzberg continuum
Shardanand, MR.
1978-01-01
The effect of temperature on the total absorption of O2 induced by collisions with N2 has been measured at various temperatures in the Herzberg continuum using a one-meter normal-incidence grating monochromator. It is observed that absorption increases as the temperature decreases, which is ascribed to changes in the rate of formation of the dimers O2-O2 and O2-N2. The interaction constants for these dimers are determined as functions of temperature and then utilized to calculate the heats of dissociation of O2-O2 and O2-N2. Their respective values are found to be 0.0146 + or - 0.001 and 0.425 + or - 0.002 eV. Also, the interaction constants for these dimers measured at 200 + or - 1 K are utilized to investigate their effect on the absorption of solar radiation in the stratosphere.
Kroon, Martin
2010-06-01
Collagen is a very important protein of the human body and is responsible for the structural stability of many body components. Furthermore, collagen fibre networks are able to grow and remodel themselves, which enables them to adjust to varying physiological conditions. This remodelling is accomplished by fibre-producing cells, such as fibroblasts. The ability to adjust to new physiological conditions is very important, for example in wound healing. In the present paper, a theoretical framework for modelling collagenous tissues and collagen gels is proposed. Continuum mechanics is employed to describe the kinematics of the collagen, and affine deformations of fibres are assumed. Biological soft tissues can be approximated as being hyperelastic, and the constitutive model for the collagen fabric is therefore formulated in terms of a strain energy function. This strain energy function includes a density function that describes the distribution of the collagen fibre orientation. The density function evolves according to an evolution law, where fibres tend to reorient towards the direction of maximum Cauchy stress. The remodelling of the collagen network is also assumed to include a pre-stretching of collagen fibres, accomplished by fibroblasts. The theoretical framework is applied to experiments performed on collagen gels, where gels were exposed to remodelling under both biaxial and uniaxial constraints. The proposed model was able to predict both the resulting collagen distribution and the resulting stress-strain relationships obtained for the remodelled collagen gels. The influence of the most important model parameters is demonstrated, and it appears that there is a fairly unique set of model parameters that gives an optimal fit to the experimental data.
Koppenol, Daniël C; Vermolen, Fred J
2017-08-01
A continuum hypothesis-based model is developed for the simulation of the (long term) contraction of skin grafts that cover excised burns in order to obtain suggestions regarding the ideal length of splinting therapy and when to start with this therapy such that the therapy is effective optimally. Tissue is modeled as an isotropic, heterogeneous, morphoelastic solid. With respect to the constituents of the tissue, we selected the following constituents as primary model components: fibroblasts, myofibroblasts, collagen molecules, and a generic signaling molecule. Good agreement is demonstrated with respect to the evolution over time of the surface area of unmeshed skin grafts that cover excised burns between outcomes of computer simulations obtained in this study and scar assessment data gathered previously in a clinical study. Based on the simulation results, we suggest that the optimal point in time to start with splinting therapy is directly after placement of the skin graft on its recipient bed. Furthermore, we suggest that it is desirable to continue with splinting therapy until the concentration of the signaling molecules in the grafted area has become negligible such that the formation of contractures can be prevented. We conclude this study with a presentation of some alternative ideas on how to diminish the degree of contracture formation that are not based on a mechanical intervention, and a discussion about how the presented model can be adjusted.
Energy Technology Data Exchange (ETDEWEB)
Corcelli, S.A.; Kress, J.D.; Pratt, L.R.
1995-08-07
This paper develops and characterizes mixed direct-iterative methods for boundary integral formulations of continuum dielectric solvation models. We give an example, the Ca{sup ++}{hor_ellipsis}Cl{sup {minus}} pair potential of mean force in aqueous solution, for which a direct solution at thermal accuracy is difficult and, thus for which mixed direct-iterative methods seem necessary to obtain the required high resolution. For the simplest such formulations, Gauss-Seidel iteration diverges in rare cases. This difficulty is analyzed by obtaining the eigenvalues and the spectral radius of the non-symmetric iteration matrix. This establishes that those divergences are due to inaccuracies of the asymptotic approximations used in evaluation of the matrix elements corresponding to accidental close encounters of boundary elements on different atomic spheres. The spectral radii are then greater than one for those diverging cases. This problem is cured by checking for boundary element pairs closer than the typical spatial extent of the boundary elements and for those cases performing an ``in-line`` Monte Carlo integration to evaluate the required matrix elements. These difficulties are not expected and have not been observed for the thoroughly coarsened equations obtained when only a direct solution is sought. Finally, we give an example application of hybrid quantum-classical methods to deprotonation of orthosilicic acid in water.
Park, K.; Stroscio, M. A.; Bayram, C.
2017-06-01
Here we introduce a uniaxial dielectric continuum model with temperature-dependent phonon mode frequencies to study temperature- and orientation-dependent polar-optical-phonon limited electron mobility and saturation velocity in uniaxial semiconductors. The formalism for calculating electron scattering rates, momentum relaxation rates, and rate of energy change as a function of the electron kinetic energy and incident electron angle with respect to the c-axis are presented and evaluated numerically. Electron-longitudinal-optical-phonon interactions are shown to depend weakly on the electron incident angle, whereas the electron-transverse-optical-phonon interactions around the emission threshold energy are observed to depend strongest on the electron incident angle when varied from π/4 to π/2 (with respect to the c-axis). We provide electron mobility and saturation velocity limits in different GaN crystal orientations as a function of temperature and electron concentration. At room temperature and for an electron density of 5 × 1018 cm-3, electron mobility limit of ˜3200 cm2/V s and electron saturation velocity limit of 3.15 × 107 cm/s are calculated. Both GaN electron mobility and saturation velocity are observed to be governed by the longitudinal-optical-phonon interaction, and their directional anisotropy is shown to vary less than 5% as the electron incident angle with respect to the c-axis is varied from 0 to π/2. Overall, we develop a theoretical formalism for calculating anisotropic properties of uniaxial wurtzite semiconductors.
Continuum modeling of {10Ῑ2} twinning in a Mg-3%Al-1%Zn rolled sheet
Directory of Open Access Journals (Sweden)
Pérez-Prado, M. T.
2010-12-01
Full Text Available Acrystal plasticity continuum model with differentiated self- and cross- hardeningmechanisms for twin and slip systems has been utilized to predict the slip/twin activities and texture evolution in a rolled and annealed Mg-3%Al-1%Zn sheet compressed along the rolling direction (RD and tensile tested along the normal direction (ND. The contribution of twinning is significantly larger during tension along ND, leading to a significant texture change with strain. A good correlation is found between simulations and recent experimental results.
Un modelo continuo de plasticidad cristalina, que contempla los mecanismos de auto-endurecimiento y endurecimiento cruzado para los sistemas de maclado y deslizamiento, se ha utilizado para predecir las actividades de deslizamiento y del maclado, así como la evolución de la textura, de una chapa laminada y recocida de la aleación de magnesio Mg-3%Al-1%Zn ensayada en compresión, a lo largo de la dirección de laminación (DL y en tensión, a lo largo de la dirección normal (DN. Se encontró que la contribución del maclado es mucho más importante cuando la muestra se tensiona a lo lago de DN, lo que da lugar a un cambio fuerte de textura. Se observó una buena correspondencia entre las simulaciones y resultados experimentales recientes.
A Continuum Model for Water Transport in the Ionomer-Phase of Catalyst Coated Membranes for PEMFCs
Directory of Open Access Journals (Sweden)
Vladimir Gurau
2010-01-01
Full Text Available We study the problem of water transport in the ionomer-phase of catalyst coated membranes (CCMs for proton exchange membrane fuel cells (PEMFCs, where microscopic-scale phenomena at the distributed interfaces between structural components control the water management. Existing models for water transport in CCMs describe the transport in systems which consist exclusively of an ionomer-phase. Interfacial water fluxes across distributed interfaces representing various mechanisms of water transfer between ionomer and catalyst layer pores are not captured properly in these models. Here we develop a continuum model for water transport in CCMs using the method of volume averaging. Water is exchanged between ionomer and the catalyst layer pores by electro-osmotic discharge (EOD through the three-phase boundary (TPB regions and by sorption and desorption across the ionomer-pore interfaces. While the former mechanism does not affect directly the water content in the ionomer-phase, it represents an effective mechanism for water transfer during fuel cell operation and controls directly the water saturation in the catalyst pores.
Spencer, A J M
2004-01-01
The mechanics of fluids and the mechanics of solids represent the two major areas of physics and applied mathematics that meet in continuum mechanics, a field that forms the foundation of civil and mechanical engineering. This unified approach to the teaching of fluid and solid mechanics focuses on the general mechanical principles that apply to all materials. Students who have familiarized themselves with the basic principles can go on to specialize in any of the different branches of continuum mechanics. This text opens with introductory chapters on matrix algebra, vectors and Cartesian ten
Babakhani, Peyman; Bridge, Jonathan; Doong, Ruey-An; Phenrat, Tanapon
2017-08-01
Environmental applications of nanoparticles (NP) increasingly result in widespread NP distribution within porous media where they are subject to various concurrent transport mechanisms including irreversible deposition, attachment/detachment (equilibrium or kinetic), agglomeration, physical straining, site-blocking, ripening, and size exclusion. Fundamental research in NP transport is typically conducted at small scale, and theoretical mechanistic modeling of particle transport in porous media faces challenges when considering the simultaneous effects of transport mechanisms. Continuum modeling approaches, in contrast, are scalable across various scales ranging from column experiments to aquifer. They have also been able to successfully describe the simultaneous occurrence of various transport mechanisms of NP in porous media such as blocking/straining or agglomeration/deposition/detachment. However, the diversity of model equations developed by different authors and the lack of effective approaches for their validation present obstacles to the successful robust application of these models for describing or predicting NP transport phenomena. This review aims to describe consistently all the important NP transport mechanisms along with their representative mathematical continuum models as found in the current scientific literature. Detailed characterizations of each transport phenomenon in regards to their manifestation in the column experiment outcomes, i.e., breakthrough curve (BTC) and residual concentration profile (RCP), are presented to facilitate future interpretations of BTCs and RCPs. The review highlights two NP transport mechanisms, agglomeration and size exclusion, which are potentially of great importance in controlling the fate and transport of NP in the subsurface media yet have been widely neglected in many existing modeling studies. A critical limitation of the continuum modeling approach is the number of parameters used upon application to larger
Directory of Open Access Journals (Sweden)
Philip F. Copenhaver
2011-09-01
A growing body of evidence supports the ‘calcium hypothesis’ of Alzheimer’s disease (AD, which postulates that a variety of insults might disrupt the homeostatic regulation of neuronal calcium (Ca2+ in the brain, resulting in the progressive symptoms that typify the disease. However, despite ongoing efforts to develop new methods for testing therapeutic compounds that might be beneficial in AD, no single bioassay permits both rapid screening and in vivo validation of candidate drugs that target specific components of the Ca2+ regulatory machinery. To address this issue, we have integrated four distinct model systems that provide complementary information about a trial compound: the human neuroblastoma MC65 line, which provides an in vitro model of amyloid toxicity; a transgenic Drosophila model, which develops age-dependent pathologies associated with AD; the 3×TgAD transgenic mouse, which recapitulates many of the neuropathological features that typify AD; and the embryonic nervous system of Manduca, which provides a novel in vivo assay for the acute effects of amyloid peptides on neuronal motility. To demonstrate the value of this ‘translational suite’ of bioassays, we focused on a set of clinically approved dihydropyridines (DHPs, a class of well-defined inhibitors of L-type calcium channels that have been suggested to be neuroprotective in AD. Among the DHPs tested in this study, we found that isradipine reduced the neurotoxic consequences of β-amyloid accumulation in all four model systems without inducing deleterious side effects. Our results provide new evidence in support of the Ca2+ hypothesis of AD, and indicate that isradipine represents a promising drug for translation into clinical trials. In addition, these studies also demonstrate that this continuum of bioassays (representing different levels of complexity provides an effective means of evaluating other candidate compounds that target specific components of the Ca2+ regulatory machinery
Wu, Jie; Yu, Sheng-Tao; Jiang, Bo-nan
1996-01-01
In this paper a numerical procedure for simulating two-fluid flows is presented. This procedure is based on the Volume of Fluid (VOF) method proposed by Hirt and Nichols and the continuum surface force (CSF) model developed by Brackbill, et al. In the VOF method fluids of different properties are identified through the use of a continuous field variable (color function). The color function assigns a unique constant (color) to each fluid. The interfaces between different fluids are distinct due to sharp gradients of the color function. The evolution of the interfaces is captured by solving the convective equation of the color function. The CSF model is used as a means to treat surface tension effect at the interfaces. Here a modified version of the CSF model, proposed by Jacqmin, is used to calculate the tension force. In the modified version, the force term is obtained by calculating the divergence of a stress tensor defined by the gradient of the color function. In its analytical form, this stress formulation is equivalent to the original CSF model. Numerically, however, the use of the stress formulation has some advantages over the original CSF model, as it bypasses the difficulty in approximating the curvatures of the interfaces. The least-squares finite element method (LSFEM) is used to discretize the governing equation systems. The LSFEM has proven to be effective in solving incompressible Navier-Stokes equations and pure convection equations, making it an ideal candidate for the present applications. The LSFEM handles all the equations in a unified manner without any additional special treatment such as upwinding or artificial dissipation. Various bench mark tests have been carried out for both two dimensional planar and axisymmetric flows, including a dam breaking, oscillating and stationary bubbles and a conical liquid sheet in a pressure swirl atomizer.
The spectral energy distribution of powerful starburst galaxies - I. Modelling the radio continuum
Galvin, T. J.; Seymour, N.; Marvil, J.; Filipović, M. D.; Tothill, N. F. H.; McDermid, R. M.; Hurley-Walker, N.; Hancock, P. J.; Callingham, J. R.; Cook, R. H.; Norris, R. P.; Bell, M. E.; Dwarakanath, K. S.; For, B.; Gaensler, B. M.; Hindson, L.; Johnston-Hollitt, M.; Kapińska, A. D.; Lenc, E.; McKinley, B.; Morgan, J.; Offringa, A. R.; Procopio, P.; Staveley-Smith, L.; Wayth, R. B.; Wu, C.; Zheng, Q.
2018-02-01
We have acquired radio-continuum data between 70 MHz and 48 GHz for a sample of 19 southern starburst galaxies at moderate redshifts (0.067 attributed to free-free absorption across multiple regions of star formation with varying optical depths. The decomposed synchrotron and free-free emission components in our sample of galaxies form strong correlations with the total-infrared bolometric luminosities. Finally, we find that without accounting for free-free absorption with turnovers between 90 and 500 MHz the radio continuum at low frequency (ν value of -0.8 for normal galaxies. We suggest this may be caused by an intrinsically steeper cosmic ray distribution.
Uphill, M. A.; Sly, D.; Swain, J.
2016-01-01
Keyes’ (2005) two-continuum model of mental health posits two related, but distinct dimensions (1: the presence or absence of mental health – MH; 2: the presence or absence of mental illness - MI). Theoretically, athletes could experience both positive MH and symptoms of MI. Alternatively, athletes could be free from MI, but experience low levels of MH (what Keyes, 2005 terms languishing). This study presents preliminary results from an online survey examining (a) associations between resilie...
Diehl, H. W.; Rutkevich, S.; Gerwinski, A.
2003-01-01
The critical behaviour of semi-infinite $d$-dimensional systems with short-range interactions and an O(n) invariant Hamiltonian is investigated at an $m$-axial Lifshitz point with an isotropic wave-vector instability in an $m$-dimensional subspace of $\\mathbb{R}^d$ parallel to the surface. Continuum $|\\bphi|^4$ models representing the associated universality classes of surface critical behaviour are constructed. In the boundary parts of their Hamiltonians quadratic derivative terms (involving...
Sadeghi, F.; Ansari, R.; Darvizeh, M.
2016-02-01
Research concerning the fabrication of nano-oscillators with operating frequency in the gigahertz (GHz) range has become a focal point in recent years. In this paper, a new type of GHz oscillators is introduced based on a C60 fullerene inside a cyclic peptide nanotube (CPN). To study the dynamic behavior of such nano-oscillators, using the continuum approximation in conjunction with the 6-12 Lennard-Jones (LJ) potential function, analytical expressions are derived to determine the van der Waals (vdW) potential energy and interaction force between the two interacting molecules. Employing Newton's second law, the equation of motion is solved numerically to arrive at the telescopic oscillatory motion of a C60 fullerene inside CPNs. It is shown that the fullerene molecule exhibits different kinds of oscillation inside peptide nanotubes which are sensitive to the system parameters. Furthermore, for the precise evaluation of the oscillation frequency, a novel semi-analytical expression is proposed based on the conservation of the mechanical energy principle. Numerical results are presented to comprehensively study the effects of the number of peptide units and initial conditions (initial separation distance and velocity) on the oscillatory behavior of C60 -CPN oscillators. It is found out that for peptide nanotubes comprised of one unit, the maximum achievable frequency is obtained when the inner core oscillates with respect to its preferred positions located outside the tube, while for other numbers of peptide units, such frequency is obtained when the inner core oscillates with respect to the preferred positions situated in the space between the two first or the two last units. It is further found out that four peptide units are sufficient to obtain the optimal frequency.
Memon, Shahbaz; Vallot, Dorothée; Zwinger, Thomas; Neukirchen, Helmut
2017-04-01
Scientific communities generate complex simulations through orchestration of semi-structured analysis pipelines which involves execution of large workflows on multiple, distributed and heterogeneous computing and data resources. Modeling ice dynamics of glaciers requires workflows consisting of many non-trivial, computationally expensive processing tasks which are coupled to each other. From this domain, we present an e-Science use case, a workflow, which requires the execution of a continuum ice flow model and a discrete element based calving model in an iterative manner. Apart from the execution, this workflow also contains data format conversion tasks that support the execution of ice flow and calving by means of transition through sequential, nested and iterative steps. Thus, the management and monitoring of all the processing tasks including data management and transfer of the workflow model becomes more complex. From the implementation perspective, this workflow model was initially developed on a set of scripts using static data input and output references. In the course of application usage when more scripts or modifications introduced as per user requirements, the debugging and validation of results were more cumbersome to achieve. To address these problems, we identified a need to have a high-level scientific workflow tool through which all the above mentioned processes can be achieved in an efficient and usable manner. We decided to make use of the e-Science middleware UNICORE (Uniform Interface to Computing Resources) that allows seamless and automated access to different heterogenous and distributed resources which is supported by a scientific workflow engine. Based on this, we developed a high-level scientific workflow model for coupling of massively parallel High-Performance Computing (HPC) jobs: a continuum ice sheet model (Elmer/Ice) and a discrete element calving and crevassing model (HiDEM). In our talk we present how the use of a high
Multi-epoch VLA observations of IRAS 16293-2422B and the modeling of its continuum emission
Hernández-Gómez, A.; Quénard, D.; Loinard, L.; Caux, E.
2017-07-01
We present multi-epoch interferometric observations of IRAS 16293-2422B taken with the Very Large Array at 0.7, 1, 1.3, 2, 3, 6 and 13 cm. We made continuum maps of the source at these wavelengths and measured a proper motion of -5.7±1.4 mas yr-1 in R.A. and -21.0±1.1 mas yr-1 in Dec. We also measured the spectral energy distribution for the source and found that the emission doesn't show any break in frequency as IRAS16293-2422A does, which is associated with free-free emission. We also observe that the size of this source increases always with the frequency, reaching a maximum of about 200 marcsec at 7 mm. This could indicate us that the emission is coming mostly from dust. We built up a model with a radiative transfer code (GASS-LIME) by considering the dust opacity, and the radial density and temperature profiles for the source. We show a comparison between our model and the continuum maps, proving that we are able to reproduce satisfactorily the continuum emission and the size for all the observations.
Homogenization of a Cauchy continuum towards a micromorphic continuum
Hütter, Geralf
2017-02-01
The micromorphic theory of Eringen and Mindlin, including special cases like strain gradient theory or Cosserat theory, is widely used to model size effects and localization phenomena. The heuristic construction of such theories based on thermodynamic considerations is well-established. However, the identification of corresponding constitutive laws and of the large number of respective constitutive parameters limits the practical application of such theories. In the present contribution, a closed procedure for the homogenization of a Cauchy continuum at the microscale towards a fully micromorphic continuum is derived including explicit definitions of all involved generalized macroscopic stress and deformation measures. The boundary value problem to be solved on the microscale is formulated either for using static or kinematic boundary conditions. The procedure is demonstrated with an example.
Vancheri, Alberto; Giordano, Paolo; Andrey, Denise; Albeverio, Sergio
2004-01-01
A new kind of cellular automaton (CA) for the study of the dynamics of urban systems is proposed. The state of a cell is not described using a finite set, but by means of continuum variables. A population sector is included, taking into account migration processes from and towards the external world. The transport network is considered through an integration index describing the capability of the network to interconnect the different parts of the city. The time evolution is given by Poisson d...
Directory of Open Access Journals (Sweden)
F. Silvestro
2013-01-01
Full Text Available Full process description and distributed hydrological models are very useful tools in hydrology as they can be applied in different contexts and for a wide range of aims such as flood and drought forecasting, water management, and prediction of impact on the hydrologic cycle due to natural and human-induced changes. Since they must mimic a variety of physical processes, they can be very complex and with a high degree of parameterization. This complexity can be increased by necessity of augmenting the number of observable state variables in order to improve model validation or to allow data assimilation.
In this work a model, aiming at balancing the need to reproduce the physical processes with the practical goal of avoiding over-parameterization, is presented. The model is designed to be implemented in different contexts with a special focus on data-scarce environments, e.g. with no streamflow data.
All the main hydrological phenomena are modelled in a distributed way. Mass and energy balance are solved explicitly. Land surface temperature (LST, which is particularly suited to being extensively observed and assimilated, is an explicit state variable.
A performance evaluation, based on both traditional and satellite derived data, is presented with a specific reference to the application in an Italian catchment. The model has been firstly calibrated and validated following a standard approach based on streamflow data. The capability of the model in reproducing both the streamflow measurements and the land surface temperature from satellites has been investigated.
The model has been then calibrated using satellite data and geomorphologic characteristics of the basin in order to test its application on a basin where standard hydrologic observations (e.g. streamflow data are not available. The results have been compared with those obtained by the standard calibration strategy based on streamflow data.
Energy Technology Data Exchange (ETDEWEB)
Liotta, R.J. [Royal Inst. of Tech. Stockholm (Sweden). Dept. of Solid State Electronics
1995-11-01
The Green function formalism is used to extend the standard (shell-model) treatment of bound states to processes that occur in the continuum part of nuclear spectra. The Berggren and Mittag-Leffler expansions are introduced and analysed. Applications to single-particle and particle-hole resonances are performed. Giant resonances are studied within the framework of the continuum RPA. In all cases it is found that the expansions agree well with the exact calculation. The mechanisms that induce the clustering of nucleons in nuclei are analysed and the corresponding decay processes are discussed in detail. (orig.)
Effect of substrate on optical bound states in the continuum in 1D photonic structures
DEFF Research Database (Denmark)
Sadrieva, Z. F.; Sinev, I. S.; Samusev, A. K.
2017-01-01
Optical bound states in the continuum (BIC) are localized states with energy lying above the light line and having infinite lifetime. Any losses taking place in real systems result in transformation of the bound states into resonant states with finite lifetime. In this work, we analyze properties...... into resonant states due to leakage into the diffraction channels opening in the substrate.......Optical bound states in the continuum (BIC) are localized states with energy lying above the light line and having infinite lifetime. Any losses taking place in real systems result in transformation of the bound states into resonant states with finite lifetime. In this work, we analyze properties...
David, Aaron S; Thapa-Magar, Khum B; Afkhami, Michelle E
2018-01-18
A key challenge to understanding microbiomes and their role in ecological processes is contextualizing their effects on host organisms, particularly when faced with environmental stress. One influential theory, the Stress Gradient Hypothesis, might predict that the frequency of positive interactions increases with stressful conditions such that microbial taxa would mitigate harmful effects on host performance. Yet, equally plausible is that microbial taxa could exacerbate these effects. Here, we introduce the "Mitigation-Exacerbation Continuum" as a novel framework to conceptualize microbial mediation of stress. We (1) use this continuum to quantify microbial mediation of stress for six plant species, and (2) test the association between these continuum values and natural species abundance. We factorially manipulated a common stress (allelopathy) and the presence of soil microbes to quantify microbial effects in benign and stressed environments for two critical early life-history metrics, seed germination and seedling biomass. Although we found evidence of both mitigation and exacerbation among the six species, exacerbation was more common. Across species, the degree of microbial-mediated effects on germination explained >80% of the variation of natural field abundances. Our results suggest a critical role of soil microbes in mediating plant stress responses, and a potential microbial mechanism underlying species abundance. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.
Di Remigio, Roberto; Beerepoot, Maarten T P; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca
2016-12-21
The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended formulation of self-consistent field (SCF) response theory for a molecular solute coupled to a polarizable continuum model (PCM) description of the solvent. Our formulation relies on the open-ended, density matrix-based quasienergy formulation of SCF response theory of Thorvaldsen, et al., [J. Chem. Phys., 2008, 129, 214108] and the variational formulation of the PCM, as presented by Lipparini et al., [J. Chem. Phys., 2010, 133, 014106]. Within the PCM approach to solvation, the mutual solute-solvent polarization is represented by means of an apparent surface charge (ASC) spread over the molecular cavity defining the solute-solvent boundary. In the variational formulation, the ASC is an independent, variational degree of freedom. This allows us to formulate response theory for molecular solutes in the fixed-cavity approximation up to arbitrary order and with arbitrary perturbation operators. For electric dipole perturbations, pole and residue analyses of the response functions naturally lead to the identification of excitation energies and transition moments. We document the implementation of this approach in the Dalton program package using a recently developed open-ended response code and the PCMSolver libraries and present results for one-, two-, three-, four- and five-photon absorption processes of three small molecules in solution.
Weck, P. F.; Schweitzer, A.; Stancil, P. C.; Hauschildt, P. H.; Kirby, K.; Yamaguchi, Y.; Allen, W. D.
2002-01-01
The molecular line and continuum opacities are investigated in the atmospheres of cool stars and Extrasolar Giant Planets (EGPs). Using a combination of ab inito and experimentally derived potential curves and dipole transition moments, accurate data have been calculated for rovibrationally-resolved oscillator strengths and photodissociation cross sections in the B' (sup 2)Sigma+ (left arrow) X (sup 2)Sigma+ and A (sup 2)Pi (left arrow) X (sup 2)Sigma+ band systems in MgH. We also report our progress on the study of the electronic structure of LiCl and FeH.
Criscuoli, S.; Ermolli, I.; Del Moro, D.; Giorgi, F.; Tritschler, A.; Uitenbroek, H.; Vitas, N.
2011-01-01
Continuum intensity observations obtained with theMichelson Doppler Imager (MDI) on board the SOHO mission provide long time series of filtergrams that are ideal for studying the evolution of large-scale phenomena in the solar atmosphere and their dependence on solar activity. These filtergrams,
Tian, Chuan; Sun, Di-Hua
2010-12-01
Considering the effects that the probability of traffic interruption and the friction between two lanes have on the car-following behaviour, this paper establishes a new two-lane microscopic car-following model. Based on this microscopic model, a new macroscopic model was deduced by the relevance relation of microscopic and macroscopic scale parameters for the two-lane traffic flow. Terms related to lane change are added into the continuity equations and velocity dynamic equations to investigate the lane change rate. Numerical results verify that the proposed model can be efficiently used to reflect the effect of the probability of traffic interruption on the shock, rarefaction wave and lane change behaviour on two-lane freeways. The model has also been applied in reproducing some complex traffic phenomena caused by traffic accident interruption.
Energy Technology Data Exchange (ETDEWEB)
Fukuda, Ryoichi, E-mail: fukuda@ims.ac.jp; Ehara, Masahiro [Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto 615-8520 (Japan)
2015-12-31
The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculations show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents.
Directory of Open Access Journals (Sweden)
Kimiyo Kikuchi
Full Text Available Continuum of care has the potential to improve maternal, newborn, and child health (MNCH by ensuring care for mothers and children. Continuum of care in MNCH is widely accepted as comprising sequential time (from pre-pregnancy to motherhood and childhood and space dimensions (from community-family care to clinical care. However, it is unclear which linkages of care could have a greater effect on MNCH outcomes. The objective of the present study is to assess the effectiveness of different continuum of care linkages for reducing neonatal, perinatal, and maternal mortality in low- and middle-income countries.We searched for randomized and quasi-randomized controlled trials that addressed two or more linkages of continuum of care and attempted to increase mothers' uptake of antenatal care, skilled birth attendance, and postnatal care. The outcome variables were neonatal, perinatal, and maternal mortality.Out of the 7,142 retrieved articles, we selected 19 as eligible for the final analysis. Of these studies, 13 used packages of intervention that linked antenatal care, skilled birth attendance, and postnatal care. One study each used packages that linked antenatal care and skilled birth attendance or skilled birth attendance and postnatal care. Four studies used an intervention package that linked antenatal care and postnatal care. Among the packages that linked antenatal care, skilled birth attendance, and postnatal care, a significant reduction was observed in combined neonatal, perinatal, and maternal mortality risks (RR 0.83; 95% CI 0.77 to 0.89, I2 79%. Furthermore, this linkage reduced combined neonatal, perinatal, and maternal mortality when integrating the continuum of care space dimension (RR 0.85; 95% CI 0.77 to 0.93, I2 81%.Our review suggests that continuous uptake of antenatal care, skilled birth attendance, and postnatal care is necessary to improve MNCH outcomes in low- and middle-income countries. The review was conclusive for the
Luscher, Darby
2017-06-01
The dynamic thermomechanical responses of polycrystalline materials under shock loading are often dominated by the interaction of defects and interfaces. For example, polymer-bonded explosives (PBX) can initiate under weak shock impacts whose energy, if distributed homogeneously throughout the material, translates to temperature increases that are insufficient to drive the rapid chemistry observed. In such cases, heterogeneous thermomechanical interactions at the mesoscale (i.e. between single-crystal and macroscale) lead to the formation of localized hot spots. Within metals, a prescribed deformation associated with a shock wave may be accommodated by crystallographic slip, provided a sufficient population of mobile dislocations is available. However, if the deformation rate is large enough, there may be an insufficient number of freely mobile dislocations. In these cases, additional dislocations may be nucleated, or alternate mechanisms (e.g. twinning, damage) activated in order to accommodate the deformation. Direct numerical simulation at the mesoscale offers insight into these physical processes that can be invaluable to the development of macroscale constitutive theories, if the mesoscale models adequately represent the anisotropic nonlinear thermomechanical response of individual crystals and their interfaces. This talk will briefly outline a continuum mesoscale modeling framework founded upon local and nonlocal variations of dislocation-density based crystal plasticity theory. The nonlocal theory couples continuum dislocation transport with the local theory. In the latter, dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. The configuration of geometrically necessary dislocation density gives rise to a back-stress that inhibits or accentuates the flow of dislocations. Development of the local theory and application to modeling the explosive molecular crystal
Negara, Ardiansyah
2015-05-01
Anisotropy of hydraulic properties of the subsurface geologic formations is an essential feature that has been established as a consequence of the different geologic processes that undergo during the longer geologic time scale. With respect to subsurface reservoirs, in many cases, anisotropy plays significant role in dictating the direction of flow that becomes no longer dependent only on driving forces like the pressure gradient and gravity but also on the principal directions of anisotropy. Therefore, there has been a great deal of motivation to consider anisotropy into the subsurface flow and transport models. In this dissertation, we present subsurface flow modeling in single and dual continuum anisotropic porous media, which include the single-phase groundwater flow coupled with the solute transport in anisotropic porous media, the two-phase flow with gravity effect in anisotropic porous media, and the natural gas flow in anisotropic shale reservoirs. We have employed the multipoint flux approximation (MPFA) method to handle anisotropy in the flow model. The MPFA method is designed to provide correct discretization of the flow equations for general orientation of the principal directions of the permeability tensor. The implementation of MPFA method is combined with the experimenting pressure field approach, a newly developed technique that enables the solution of the global problem breaks down into the solution of multitude of local problems. The numerical results of the study demonstrate the significant effects of anisotropy of the subsurface formations. For the single-phase groundwater flow coupled with the solute transport modeling in anisotropic porous media, the results shows the strong impact of anisotropy on the pressure field and the migration of the solute concentration. For the two-phase flow modeling with gravity effect in anisotropic porous media, it is observed that the buoyancy-driven flow, which emerges due to the density differences between the
Directory of Open Access Journals (Sweden)
C.-H. Jeon
2018-01-01
Full Text Available Avalanches and subaqueous debris flows are two cases of a wide range of natural hazards that have been previously modeled with non-Newtonian fluid mechanics approximating the interplay of forces associated with gravity flows of granular and solid–liquid mixtures. The complex behaviors of such flows at unsteady flow initiation (i.e., destruction of structural jamming and flow stalling (restructuralization imply that the representative viscosity–stress relationships should include hysteresis: there is no reason to expect the timescale of microstructure destruction is the same as the timescale of restructuralization. The non-Newtonian Herschel–Bulkley relationship that has been previously used in such models implies complete reversibility of the stress–strain relationship and thus cannot correctly represent unsteady phases. In contrast, a thixotropic non-Newtonian model allows representation of initial structural jamming and aging effects that provide hysteresis in the stress–strain relationship. In this study, a thixotropic model and a Herschel–Bulkley model are compared to each other and to prior laboratory experiments that are representative of an avalanche and a subaqueous debris flow. A numerical solver using a multi-material level-set method is applied to track multiple interfaces simultaneously in the simulations. The numerical results are validated with analytical solutions and available experimental data using parameters selected based on the experimental setup and without post hoc calibration. The thixotropic (time-dependent fluid model shows reasonable agreement with all the experimental data. For most of the experimental conditions, the Herschel–Bulkley (time-independent model results were similar to the thixotropic model, a critical exception being conditions with a high yield stress where the Herschel–Bulkley model did not initiate flow. These results indicate that the thixotropic relationship is promising for
Unified continuum damage model for matrix cracking in composite rotor blades
Energy Technology Data Exchange (ETDEWEB)
Pollayi, Hemaraju; Harursampath, Dineshkumar [Nonlinear Multifunctional Composites - Analysis and Design Lab (NMCAD Lab) Department of Aerospace Engineering Indian Institute of Science Bangalore - 560012, Karnataka (India)
2015-03-10
This paper deals with modeling of the first damage mode, matrix micro-cracking, in helicopter rotor/wind turbine blades and how this effects the overall cross-sectional stiffness. The helicopter/wind turbine rotor system operates in a highly dynamic and unsteady environment leading to severe vibratory loads present in the system. Repeated exposure to this loading condition can induce damage in the composite rotor blades. These rotor/turbine blades are generally made of fiber-reinforced laminated composites and exhibit various competing modes of damage such as matrix micro-cracking, delamination, and fiber breakage. There is a need to study the behavior of the composite rotor system under various key damage modes in composite materials for developing Structural Health Monitoring (SHM) system. Each blade is modeled as a beam based on geometrically non-linear 3-D elasticity theory. Each blade thus splits into 2-D analyzes of cross-sections and non-linear 1-D analyzes along the beam reference curves. Two different tools are used here for complete 3-D analysis: VABS for 2-D cross-sectional analysis and GEBT for 1-D beam analysis. The physically-based failure models for matrix in compression and tension loading are used in the present work. Matrix cracking is detected using two failure criterion: Matrix Failure in Compression and Matrix Failure in Tension which are based on the recovered field. A strain variable is set which drives the damage variable for matrix cracking and this damage variable is used to estimate the reduced cross-sectional stiffness. The matrix micro-cracking is performed in two different approaches: (i) Element-wise, and (ii) Node-wise. The procedure presented in this paper is implemented in VABS as matrix micro-cracking modeling module. Three examples are presented to investigate the matrix failure model which illustrate the effect of matrix cracking on cross-sectional stiffness by varying the applied cyclic load.
Theoretical modelling of the AGN iron line vs. continuum time-lags in the lamp-post geometry
Epitropakis, A.; Papadakis, I. E.; Dovčiak, M.; Pecháček, T.; Emmanoulopoulos, D.; Karas, V.; McHardy, I. M.
2016-10-01
Context. Theoretical modelling of time-lags between variations in the Fe Kα emission and the X-ray continuum might shed light on the physics and geometry of the X-ray emitting region in active galaxies (AGN) and X-ray binaries. We here present the results from a systematic analysis of time-lags between variations in two energy bands (5-7 vs. 2-4 keV) for seven X-ray bright and variable AGN. Aims: We estimate time-lags as accurately as possible and fit them with theoretical models in the context of the lamp-post geometry. We also constrain the geometry of the X-ray emitting region in AGN. Methods: We used all available archival XMM-Newton data for the sources in our sample and extracted light curves in the 5-7 and 2-4 keV energy bands. We used these light curves and applied a thoroughly tested (through extensive numerical simulations) recipe to estimate time-lags that have minimal bias, approximately follow a Gaussian distribution, and have known errors. Using traditional χ2 minimisation techniques, we then fitted the observed time-lags with two different models: a phenomenological model where the time-lags have a power-law dependence on frequency, and a physical model, using the reverberation time-lags expected in the lamp-post geometry. The latter were computed assuming a point-like primary X-ray source above a black hole surrounded by a neutral and prograde accretion disc with solar iron abundance. We took all relativistic effects into account for various X-ray source heights, inclination angles, and black hole spin values. Results: Given the available data, time-lags between the two energy bands can only be reliably measured at frequencies between ~5 × 10-5 Hz and ~10-3 Hz. The power-law and reverberation time-lag models can both fit the data well in terms of formal statistical characteristics. When fitting the observed time-lags to the lamp-post reverberation scenario, we can only constrain the height of the X-ray source. The data require, or are consistent
Energy Technology Data Exchange (ETDEWEB)
Cuerno, Rodolfo, E-mail: cuerno@math.uc3m.e [Departamento de Matematicas and Grupo Interdisciplinar de Sistemas Complejos (GISC), Universidad Carlos III de Madrid, Avenida de la Universidad 30, E-28911 Leganes, Madrid (Spain); Castro, Mario [GISC and Grupo de Dinamica No Lineal (DNL), Escuela Tecnica Superior de Ingenieria (ICAI), Universidad Pontificia Comillas, E-28015 Madrid (Spain); Munoz-Garcia, Javier [Systems Biology Ireland and GISC, University College Dublin, Belfield, Dublin 4 (Ireland); Gago, Raul; Vazquez, Luis [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Cientificas, E-28049 Madrid (Spain)
2011-05-01
Although reports on surface nanostructuring of solid targets by low to medium energy ion irradiation date back to the 1960s, only with the advent of high resolution tools for surface/interface characterization has the high potential of this procedure been recognized as a method for efficient production of surface patterns. Such morphologies are made up of periodic arrangements of nanometric sized features, like ripples and dots, with interest for technological applications due to their electronic, magnetic, and optical properties. Thus, roughly for the last ten years large efforts have been directed towards harnessing this nanofabrication technique. However, and particularly in view of recent experimental developments, we can say that the basic mechanisms controlling these pattern formation processes remain poorly understood. The lack of nanostructuring at low angles of incidence on some pure monoelemental targets, the role of impurities in the surface dynamics and other recent observations are challenging the classic view on the phenomenon as the mere interplay between the curvature dependence of the sputtering yield and surface diffusion. We review the main attempts at a theoretical (continuum) description of these systems, with emphasis on recent developments. Strong hints already exist that the nature of the morphological instability has to be rethought as originating in the material flow that is induced by the ion beam.
Progress in Using Continuum radiation for AXAF Calibration
Kolodziejczak, J. J.; Austin, R. A.; Elsner, R. F.; O'Dell, S. L.; Sulkanen, M. E.; Swartz, D. A.; Tennant, A. F.; Weisskopf, M. C.; Zirnstein, G.; McDermott, W. C.;
1998-01-01
X-ray calibration of the AXAF observatory at MSFC's X-Ray Calibration Facility (XRCF) made novel use of the x-ray continuum from a conventional electron-impact source. Taking advantage of the good spectral resolution of solid-state detectors, continuum measurements proved advantageous in calibrating the effective area of AXAF's High-Resolution Mirror Assembly (HRMA) and in verifying its alignment to the XRCF's optical axis. Further verification of AXAF response models will be presented.
A hierarchy of granular continuum models: Why flowing grains are both simple and complex
Kamrin, Ken
2017-06-01
Granular materials have a strange propensity to behave as either a complex media or a simple media depending on the precise question being asked. This review paper offers a summary of granular flow rheologies for well-developed or steady-state motion, and seeks to explain this dichotomy through the vast range of complexity intrinsic to these models. A key observation is that to achieve accuracy in predicting flow fields in general geometries, one requires a model that accounts for a number of subtleties, most notably a nonlocal effect to account for cooperativity in the flow as induced by the finite size of grains. On the other hand, forces and tractions that develop on macro-scale, submerged boundaries appear to be minimally affected by grain size and, barring very rapid motions, are well represented by simple rate-independent frictional plasticity models. A major simplification observed in experiments of granular intrusion, which we refer to as the `resistive force hypothesis' of granular Resistive Force Theory, can be shown to arise directly from rate-independent plasticity. Because such plasticity models have so few parameters, and the major rheological parameter is a dimensionless internal friction coefficient, some of these simplifications can be seen as consequences of scaling.
An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints
Hurley, R. C.; Vorobiev, O. Y.; Ezzedine, S. M.
2017-08-01
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 individual 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).
DEFF Research Database (Denmark)
Ley, Mikkel Wennemoes Hvitfeld; Bruus, Henrik
2016-01-01
-concentration field coupled to the continuity and Navier–Stokes equation for the solution. The hydrodynamic interactions are accounted for through the concentration dependence of the suspension viscosity, of the single-particle mobility, and of the momentum transfer from the particles to the suspension. The model...... is applied on a magnetophoretic and an acoustophoretic system, respectively, and based on the results, we illustrate three main points: (1) for relative particle-to-fluid volume fractions greater than 0.01, the hydrodynamic interaction effects become important through a decreased particle mobility...
DEFF Research Database (Denmark)
Sedaghatizadeh, N.; Atefi, G.; Fardad, A. A.
2011-01-01
In this investigation, semiempirical and numerical studies of blood flow in a viscoelastic artery were performed using the Cosserat continuum model. The large-amplitude oscillatory shear deformation model was used to quantify the nonlinear viscoelastic response of blood flow. The finite difference...
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
Continuum Modeling of a Water Droplet sitting on a Vibrating Superhydrophobic Surface
He, Ping; Yao, Chun-Wei
2017-11-01
Because of the complex, multiscale nature, modeling of droplet-surface interaction remains a challenge. To understand the underlying mechanisms is important for application design. The interactions among liquid-gas-solid molecules dominate the contact line dynamics, and determines the stationary and dynamic contact angles. We propose a novel numerical method to handle the droplet on a superhydrophobic surface, and validate our model with experiments on a 3mm water droplet sitting on a vibrating surface. Different cases have been investigated for validating our methods and understanding of the vibration mechanism of droplet shedding. Although the vibration-induced wetting transition was investigated in recent studies, the vibration mechanism of droplet shedding has not yet been fully understood. This research quantitatively considers the effect of vibration on droplet shedding under various vibration resonance conditions, providing a possible way to effectively shed droplet off surfaces in condensation applications. The authors thank the Center for Advances in Port Management at LU for funding and HPC support.
The continuum modelling of two-phase flow systems. [Progress report
Energy Technology Data Exchange (ETDEWEB)
Lahey, R.T. Jr.; Drew, D.A.
1992-03-01
This research program is concerned with the development of self-consistent multidimensional two-fluid models which predict a wide variety of data and satisfy all relevant physical laws and constraints. If successful, these models can revolutionize the way in which two-phase lows are analyzed, since mechanistic, rather than empirical-based predictions should be possible. During this report period the research has focused on understanding the relationships between the interfacial closure laws and the onset of ill-posedness. In particular, it is now known that only the void wave eigenvalues can become complex, thus leading to ill-posedness. As a consequence, a detailed set of void wave data were taken and these data were compared with the two-fluid model we have developed. The kinematic void wave data was well predicted, and, in addition, a much faster void wave was also measured. The faster void wave was associated with bubble clusters which were observed to form due to hydrodynamic effects. Significantly, these clusters were found to be the precursors of Taylor bubble formation (i.e., the bubbly-to-slug flow regime transition). Moreover, it was found that for certain conditions, these void waves were amplified, thus triggering flow regime transition. 2 refs.
Energy Technology Data Exchange (ETDEWEB)
Jiao, Wei-Hong [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Liu, Shi-Zhong [Department of Chemistry, Stony Brook University, Stony Brook, NY 11794 (United States); Zuo, Zhi-Jun, E-mail: zuozhijun@tyut.edu.cn [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Ren, Rui-Peng; Gao, Zhi-Hua [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Huang, Wei, E-mail: huangwei@tyut.edu.cn [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China)
2016-11-30
Highlights: • The influence of liquid paraffin is studied using continuum and atomistic models. • Liquid paraffin does not alter the reaction pathways of CO hydrogenation and WGS. • Liquid paraffin alters the reaction pathways of CO{sub 2} hydrogenation. - Abstract: Methanol synthesis from CO/CO{sub 2} hydrogenation and water-gas shift (WGS) reaction on Cu(110) in liquid paraffin and vacuum have been systematically researched with density functional theory calculation (DFT). For methanol synthesis from CO hydrogenation, the reaction pathways in liquid paraffin and vacuum are CO + H → HCO → H{sub 2}CO → H{sub 3}CO → H{sub 3}COH; in the case of WGS, the reaction pathways in liquid paraffin and vacuum are CO + 2H{sub 2}O → CO + 2OH + 2H → CO + H{sub 2}O + O + H{sub 2} → CO{sub 2} + H{sub 2}O + H{sub 2}; the reaction pathways of methanol synthesis from CO{sub 2} hydrogenation in liquid paraffin and vacuum are CO{sub 2} + H → HCOO → H{sub 2}COO → H{sub 2}CO → H{sub 3}CO → H{sub 3}COH and CO{sub 2} + H → HCOO → HCOOH → H{sub 2}COOH → H{sub 3}CO → H{sub 3}COH, respectively. The result shows that liquid paraffin does not affect the reaction mechanisms of methanol synthesis from CO and WGS, but it changes the reaction mechanisms of methanol synthesis from CO{sub 2} hydrogenation. Hirshfeld charge and the d-band centers indicate that the catalytic activity of Cu(110) in liquid paraffin is smaller than that in vacuum. Our results also show that it is necessary to consider both continuum and atomistic models in the slurry bed.
Directory of Open Access Journals (Sweden)
Patrick Opiyo Owili
Full Text Available Improving access to delivery services does not guarantee access to quality obstetric care and better survival, and therefore, concerns for quality of maternal and newborn care in low- and middle-income countries have been raised. Our study explored characteristics associated with the quality of initial assessment, intrapartum, and immediate postpartum and newborn care, and further assessed the relationships along the continuum of care.The 2010 Service Provision Assessment data of Kenya for 627 routine deliveries of women aged 15-49 were used. Quality of care measures were assessed using recently validated quality of care measures during initial assessment, intrapartum, and postpartum periods. Data were analyzed with negative binomial regression and structural equation modeling technique.The negative binomial regression results identified a number of determinants of quality, such as the level of health facilities, managing authority, presence of delivery fee, central electricity supply and clinical guideline for maternal and neonatal care. Our structural equation modeling (SEM further demonstrated that facility characteristics were important determinants of quality for initial assessment and postpartum care, while characteristics at the provider level became more important in shaping the quality of intrapartum care. Furthermore we also noted that quality of initial assessment had a positive association with quality of intrapartum care (β = 0.71, p < 0.001, which in turn was positively associated with the quality of newborn and immediate postpartum care (β = 1.29, p = 0.004.A continued focus on quality of care along the continuum of maternity care is important not only to mothers but also their newborns. Policymakers should therefore ensure that required resources, as well as adequate supervision and emphasis on the quality of obstetric care, are available.
Duddu, Ravindra
2009-05-01
We present a two-dimensional biofilm growth model in a continuum framework using an Eulerian description. A computational technique based on the eXtended Finite Element Method (XFEM) and the level set method is used to simulate the growth of the biofilm. The model considers fluid flow around the biofilm surface, the advection-diffusion and reaction of substrate, variable biomass volume fraction and erosion due to the interfacial shear stress at the biofilm-fluid interface. The key assumptions of the model and the governing equations of transport, biofilm kinetics and biofilm mechanics are presented. Our 2D biofilm growth results are in good agreement with those obtained by Picioreanu et al. (Biotechnol Bioeng 69(5):504-515, 2000). Detachment due to erosion is modeled using two continuous speed functions based on: (a) interfacial shear stress and (b) biofilm height. A relation between the two detachment models in the case of a 1D biofilm is established and simulated biofilm results with detachment in 2D are presented. The stress in the biofilm due to fluid flow is evaluated and higher stresses are observed close to the substratum where the biofilm is attached. © 2008 Wiley Periodicals, Inc.
Pottschmidt, Katja; Hemphill, Paul B.; Wolff, Michael T.; Cheatham, Diana M.; Iwakiri, Wataru; Gottlieb, Amy M.; Falkner, Sebastian; Ballhausen, Ralf; Fuerst, Felix; Kuehnel, Matthias; Ferrigno, Carlo; Becker, Peter A.; Wood, Kent S.; Wilms, Joern
2018-01-01
A new window for better understanding the accretion onto strongly magnetized neutron stars in X-ray binaries is opening. In these systems the accreted material follows the magnetic field lines as it approaches the neutron star, forming accretion columns above the magnetic poles. The plasma falls toward the neutron star surface at near-relativistic speeds, losing energy by emitting X-rays. The X-ray spectral continua are commonly described using phenomenological models, i.e., power laws with different types of curved cut-offs at higher energies. Here we consider high luminosity pulsars. In these systems the mass transfer rate is high enough that the accreting plasma is thought to be decelerated in a radiation-dominated radiative shock in the accretion columns. While the theory of the emission from such shocks had already been developed by 2007, a model for direct comparison with X-ray continuum spectra in xspec or isis has only recently become available. Characteristic parameters of this model are the accretion column radius and the plasma temperature, among others. Here we analyze the broadband X-ray spectra of the accreting pulsars Centaurus X-3 and 4U 1626-67 obtained with NuSTAR. We present results from traditional empirical modeling as well as successfully apply the radiation-dominated radiative shock model. We also take the opportunity to compare to similar recent analyses of both sources using these and other observations.
A one-dimensional continuum elastic model for membrane-embedded gramicidin dimer dissociation.
Directory of Open Access Journals (Sweden)
Joseph N Stember
Full Text Available Membrane elastic properties, which are subject to alteration by compounds such as cholesterol, lipid metabolites and other amphiphiles, as well as pharmaceuticals, can have important effects on membrane proteins. A useful tool for measuring some of these effects is the gramicidin A channels, which are formed by transmembrane dimerization of non-conducting subunits that reside in each bilayer leaflet. The length of the conducting channels is less than the bilayer thickness, meaning that channel formation is associated with a local bilayer deformation. Electrophysiological studies have shown that the dimer becomes increasingly destabilized as the hydrophobic mismatch between the channel and the host bilayer increases. That is, the bilayer imposes a disjoining force on the channel, which grows larger with increasing hydrophobic mismatch. The energetic analysis of the channel-bilayer coupling is usually pursued assuming that each subunit, as well as the subunit-subunit interface, is rigid. Here we relax the latter assumption and explore how the bilayer junction responds to changes in this disjoining force using a simple one-dimensional energetic model, which reproduces key features of the bilayer regulation of gramicidin channel lifetimes.
Nonlocal continuum field theories
2002-01-01
Nonlocal continuum field theories are concerned with material bodies whose behavior at any interior point depends on the state of all other points in the body -- rather than only on an effective field resulting from these points -- in addition to its own state and the state of some calculable external field. Nonlocal field theory extends classical field theory by describing the responses of points within the medium by functionals rather than functions (the "constitutive relations" of classical field theory). Such considerations are already well known in solid-state physics, where the nonlocal interactions between the atoms are prevalent in determining the properties of the material. The tools developed for crystalline materials, however, do not lend themselves to analyzing amorphous materials, or materials in which imperfections are a major part of the structure. Nonlocal continuum theories, by contrast, can describe these materials faithfully at scales down to the lattice parameter. This book presents a unif...
Effect of substrate on optical bound states in the continuum in 1D photonic structures
Sadrieva, Z. F.; Sinev, I. S.; Samusev, A. K.; Iorsh, I. V.; Koshelev, K. L.; Takayama, O.; Malureanu, R.; Lavrinenko, A. V.; Bogdanov, A. A.
2017-09-01
Optical bound states in the continuum (BIC) are localized states with energy lying above the light line and having infinite lifetime. Any losses taking place in real systems result in transformation of the bound states into resonant states with finite lifetime. In this work, we analyze properties of BIC in CMOS-compatible one-dimensional photonic structure based on silicon-on-insulator wafer at telecommunication wavelengths, where the absorption of silicon is negligible. We reveal that a high-index substrate could destroy both off-Γ BIC and in-plane symmetry protected at-Γ BIC turning them into resonant states due to leakage into the diffraction channels opening in the substrate.
Sendova, T.
2010-02-15
In this paper we focus on the analysis of the partial differential equations arising from a new approach to modeling brittle fracture based on an extension of continuum mechanics to the nanoscale. It is shown that ascribing constant surface tension to the fracture surfaces and using the appropriate crack surface boundary condition given by the jump momentum balance leads to a sharp crack opening profile at the crack tip but predicts logarithmically singular crack tip stress. However, a modified model, where the surface excess property is responsive to the curvature of the fracture surfaces, yields bounded stresses and a cusp-like opening profile at the crack tip. Further, two possible fracture criteria in the context of the new theory are discussed. The first is an energy-based crack growth condition, while the second employs the finite crack tip stress the model predicts. The classical notion of energy release rate is based upon the singular solution, whereas for the modeling approach adopted here, a notion analogous to the energy release rate arises through a different mechanism associated with the rate of working of the surface excess properties at the crack tip. © The Author(s), 2010.
Campargue, Alain; Kassi, Samir; Mondelain, Didier; Romanini, Daniele; Lechevallier, Loïc; Vasilchenko, Semyon
2017-06-01
The semi empirical MT_CKD model of the absorption continuum of water vapor is widely used in atmospheric radiative transfer codes of the atmosphere of Earth and exoplanets but lacks of experimental validation in the atmospheric windows. Recent laboratory measurements by Fourier transform Spectroscopy have led to self-continuum cross-sections much larger than the MT_CKD values in the near infrared transparency windows. In the present work, we report on accurate water vapor absorption continuum measurements by Cavity Ring Down Spectroscopy (CRDS) and Optical-Feedback-Cavity Enhanced Laser Spectroscopy (OF-CEAS) at selected spectral points of the transparency windows centered around 4.0, 2.1 and 1.25 μm. The temperature dependence of the absorption continuum at 4.38 μm and 3.32 μm is measured in the 23-39 °C range. The self-continuum water vapor absorption is derived either from the baseline variation of spectra recorded for a series of pressure values over a small spectral interval or from baseline monitoring at fixed laser frequency, during pressure ramps. In order to avoid possible bias approaching the water saturation pressure, the maximum pressure value was limited to about 16 Torr, corresponding to a 75% humidity rate. After subtraction of the local water monomer lines contribution, self-continuum cross-sections, C_{S}, were determined with a few % accuracy from the pressure squared dependence of the spectra base line level. Together with our previous CRDS and OF-CEAS measurements in the 2.1 and 1.6 μm windows, the derived water vapor self-continuum provides a unique set of water vapor self-continuum cross-sections for a test of the MT_CKD model in four transparency windows. Although showing some important deviations of the absolute values (up to a factor of 4 at the center of the 2.1 μm window), our accurate measurements validate the overall frequency dependence of the MT_CKD2.8 model.
Fukuda, Ryoichi; Ehara, Masahiro
2013-01-08
Solvatochromic shifts of free-base porphine in the Q-band and B-band were studied using the polarizable continuum model (PCM) and explicit solvent molecules employing time-dependent density functional theory (TDDFT) and the symmetry-adapted cluster-configuration interaction (SAC-CI) method. The state-specific (SS) and linear-response (LR) methods were examined in the PCM calculations. These models involve different types of solute-solvent interactions. The LR PCM and explicit solvation models reproduced the experimentally observed trends of the solvatochromic shifts, while the SS PCM failed to reproduce the experimental findings. The origin of the solvatochromic shifts of free-base porphine was dispersive interactions between the solute and solvent. Specific solute-solvent interactions would be important for a decrease of the splitting width between Q-bands. Based on the Casimir-Polder formula and a decomposition analysis, it was found that the dominant part of the solute-solvent interactions can be considered using independent particle approximations.
A Continuum of Male Controls and Violence against Women: A Teaching Model.
Stout, Karen D.
1991-01-01
A model for teaching social work students and professionals about widely existing severe, subtle, and overt forms of male controls and violence against women is described. Topics addressed during a three-hour workshop ranged from sexist language to harassment, battery, and femicide. Evaluation of workshops using the model suggest participants…
Modelling fine-grained sediment transport in the Mahakam land–sea continuum, Indonesia
Pham Van, Chien; Gourgue, Olivier; Sassi, Maximiliano; Hoitink, A.J.F.; Deleersnijder, E.L.C.; Soares-Frazão, Sandra
2016-01-01
SLIM is an unstructured mesh, finite element model of environmental and geophysical fluid flows, which is being improved to simulate fine-grained sediment transport in riverine and marine water systems. A 2D depth-averaged version of the model is applied to the Mahakam Delta (Borneo, Indonesia), the
Modeling Cable and Guide Channel Interaction in a High-Strength Cable-Driven Continuum Manipulator
Moses, Matthew S.; Murphy, Ryan J.; Kutzer, Michael D. M.; Armand, Mehran
2016-01-01
This paper presents several mechanical models of a high-strength cable-driven dexterous manipulator designed for surgical procedures. A stiffness model is presented that distinguishes between contributions from the cables and the backbone. A physics-based model incorporating cable friction is developed and its predictions are compared with experimental data. The data show that under high tension and high curvature, the shape of the manipulator deviates significantly from a circular arc. However, simple parametric models can fit the shape with good accuracy. The motivating application for this study is to develop a model so that shape can be predicted using easily measured quantities such as tension, so that real-time navigation may be performed, especially in minimally-invasive surgical procedures, while reducing the need for hazardous imaging methods such as fluoroscopy. PMID:27818607
Winkler, Richelle L; Johnson, Kenneth M
2016-08-01
This study analyzes the impact of migration on ethnoracial segregation among U.S. counties. Using county-level net migration estimates by age, race, and Hispanic origin from 1990-2000 and 2000-2010, we estimate migration's impact on segregation by age and across space. Overall, migration served to integrate ethnoracial groups in both decades, whereas differences in natural population change (increase/decrease) would have increased segregation. Age differences, however, are stark. Net migration of the population under age 40 reduced segregation, while net migration of people over age 60 further segregated people. Migration up and down the rural-urban continuum (including suburbanization among people of color) did most to decrease segregation, while interregional migration had only a small impact. People of color tended to move toward more predominantly white counties and regions at all ages. Migration among white young adults (aged 20-39) also decreased segregation. Whites aged 40 and older, however, showed tendencies toward white flight. Moderate spatial variation suggests that segregation is diminishing the most in suburban and fringe areas of several metropolitan areas in the Northeast and Midwest, while parts of the South, Southwest, and Appalachia show little evidence of integration.
Soteras, Ignacio; Forti, Flavio; Orozco, Modesto; Luque, F Javier
2009-07-09
The IEF-MST continuum solvation model is used to predict the hydration free energies of a set of 63 multifunctional compounds very recently compiled as a blind test (denoted SAMPL1) for computational solvation methods (Guthrie, J. P. J. Phys. Chem. B 2009, 113, 4501). Computations were performed using the IEF-MST versions parametrized at both HF/6-31G(d) and B3LYP/6-31G(d) levels. For direct comparison with other methods, computations were performed using the frozen geometries provided with the SAMPL1 data set, as well as the gas phase optimized geometries following the implementation of the IEF-MST model. Comparison with experimental data yields a root-mean square deviation for the whole set of compounds of 2.7 and 2.4 kcal/mol at both HF and B3LYP levels. The agreement between IEF-MST and experimental data is then quite remarkable, especially considering the reduced set of training compounds (72 data in water) used in the parametrization of the IEF-MST method.
The No-Core Gamow Shell Model: Including the continuum in the NCSM
Barrett, B R; Michel, N; Płoszajczak, M
2015-01-01
We are witnessing an era of intense experimental efforts that will provide information about the properties of nuclei far from the line of stability, regarding resonant and scattering states as well as (weakly) bound states. This talk describes our formalism for including these necessary ingredients into the No-Core Shell Model by using the Gamow Shell Model approach. Applications of this new approach, known as the No-Core Gamow Shell Model, both to benchmark cases as well as to unstable nuclei will be given.
Including nonequilibrium interface kinetics in a continuum model for melting nanoscaled particles
National Research Council Canada - National Science Library
Back, Julian M; McCue, Scott W; Moroney, Timothy J
2014-01-01
.... This relationship is most often modelled by a Gibbs-Thomson law, with the decrease in melting temperature proposed to be a product of the curvature of the solid-melt interface and the surface tension...
Shao, Z.; Li, N.; Lin, J.
2017-09-01
The hot stamping and cold die quenching process has experienced tremendous development in order to obtain shapes of structural components with great complexity in automotive applications. Prediction of the formability of a metal sheet is significant for practical applications of forming components in the automotive industry. Since microstructural evolution in an alloy at elevated temperature has a large effect on formability, continuum damage mechanics (CDM)-based material models can be used to characterise the behaviour of metals when a forming process is conducted at elevated temperatures. In this paper, two sets of unified multi-axial constitutive equations based on material’s stress states and strain states, respectively, were calibrated and used to effectively predict the thermo-mechanical response and forming limits of alloys under complex hot stamping conditions. In order to determine and calibrate the two material models, formability tests of AA6082 using a developed novel biaxial testing system were conducted at various temperatures and strain rates under hot stamping conditions. The determined unified constitutive equations from experimental data are presented in this paper. It is found that both of the stress-state based and strain-state based material models can predict the formability of AA6082 under hot stamping conditions.
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.
Energy Technology Data Exchange (ETDEWEB)
Barton, N R; Benson, D J; Becker, R; Bykov, Y; Caplan, M
2004-10-18
We present a crystal level model for thermo-mechanical deformation with phase transformation capabilities. The model is formulated to allow for large pressures (on the order of the elastic moduli) and makes use of a multiplicative decomposition of the deformation gradient. Elastic and thermal lattice distortions are combined into a single lattice stretch to allow the model to be used in conjunction with general equation of state relationships. Phase transformations change the mass fractions of the material constituents. The driving force for phase transformations includes terms arising from mechanical work, from the temperature dependent chemical free energy change on transformation, and from interaction energy among the constituents. Deformation results from both these phase transformations and elasto-viscoplastic deformation of the constituents themselves. Simulation results are given for the {alpha} to {epsilon} phase transformation in iron. Results include simulations of shock induced transformation in single crystals and of compression of polycrystals. Results are compared to available experimental data.
A New Conceptual Model for the Continuum of Land Rights | Whittal ...
African Journals Online (AJOL)
Legitimacy, legality and complexity are identified as indicators of land tenure security. These lead to the triple vertical indices of land tenure security in the new model. The range of land rights options in use, their associated land tenure, as well as mobility of people and flexibility of land parcels between land rights types, can ...
Control of Early Age Cracking in Concrete. Phase 4 and 5: Material Modelling, Continuum Approach
DEFF Research Database (Denmark)
Hauggaard-Nielsen, Anders Boe; Damkilde, Lars; Hansen, Per Freiesleben
1997-01-01
This report deals with numerical modelling of early age concrete. The hydration process giving the strength and stiffness development after casting is discussed. Several factors influence the progress of hydration such as the temperature level and the moisture activity. The factors are coupled an...
Interpretation of discrete and continuum modes in a two-layer Eady model
de Vries, H.; Opsteegh, J.D.
2007-01-01
The upper rigid lid of the conventional Eady model for baroclinic instability is replaced by a more realistic stratosphere with an increased buoyancy frequency and a different shear of the zonal wind. Previously reported results of a normal-mode stability analysis are re-interpreted using the
Continuum Gyrokinetic Simulations of Turbulence in a Helical Model SOL with NSTX-type parameters
Hammett, G. W.; Shi, E. L.; Hakim, A.; Stoltzfus-Dueck, T.
2017-10-01
We have developed the Gkeyll code to carry out 3D2V full- F gyrokinetic simulations of electrostatic plasma turbulence in open-field-line geometries, using special versions of discontinuous-Galerkin algorithms to help with the computational challenges of the edge region. (Higher-order algorithms can also be helpful for exascale computing as they reduce the ratio of communications to computations.) Our first simulations with straight field lines were done for LAPD-type cases. Here we extend this to a helical model of an SOL plasma and show results for NSTX-type parameters. These simulations include the basic elements of a scrape-off layer: bad-curvature/interchange drive of instabilities, narrow sources to model plasma leaking from the core, and parallel losses with model sheath boundary conditions (our model allows currents to flow in and out of the walls). The formation of blobs is observed. By reducing the strength of the poloidal magnetic field, the heat flux at the divertor plate is observed to broaden. Supported by the Max-Planck/Princeton Center for Plasma Physics, the SciDAC Center for the Study of Plasma Microturbulence, and DOE Contract DE-AC02-09CH11466.
Stegers-Jager, Karen M; Cohen-Schotanus, Janke; Themmen, Axel P N
2017-11-01
Not all students cope successfully with the demands of medical school, and students' struggles may result in study delay or dropout. To prevent these outcomes, medical schools need to identify students who are experiencing academic difficul ties and provide them with timely interventions through access to support programs. Although the importance of early identification and intervention is well recognized, less is known about successful strategies for identifying and supporting struggling students.Building on the literature and their own empirical findings, the authors propose an integrated, school-wide model for medical student success comprising a continuum of academic and behavioral support. This Four-Tier Continuum of Academic and Behavioral Support (4T-CABS) model focuses on improving both academic and behavioral outcomes by offering support for students at four levels, which range from adequate instruction for all, to targeted small-group interventions, to individualized support, and also include exit support for students who might be better off in another degree program. Additionally, medical schools should provide both academic and behavioral support; set high, yet realistic expectations and clearly communicate these to students; and intervene early, which requires timely identification of at-risk students who would benefit from the different types and tiers of support. Finally, interventions should be evidence based and fit the needs of the identified groups of students. The authors argue that adopting the core principles of the 4T-CABS model will enable medical schools to maximize academic engagement and performance for all students.
Chrysos, Michael
2017-01-14
We focus on the long-pending issue of the inadequacy of the Dirac bubble potential model in the description of He-He interactions in the continuum [L. L. Lohr and S. M. Blinder, Int. J. Quantum Chem. 53, 413 (1995)]. We attribute this failure to the lack of a potential wall to mimic the onset of the repulsive interaction at close range separations. This observation offers the explanation to why this excessively simple model proves incapable of quantitatively reproducing previous experimental findings of glory scattering in He-He, although being notorious for its capability of reproducing several distinctive features of the atomic and isotopic helium dimers and trimers [L. L. Lohr and S. M. Blinder, Int. J. Quantum Chem. 90, 419 (2002)]. Here, we show that an infinitely high, energy-dependent potential wall of properly calculated thickness rc(E) taken as a supplement to the Dirac bubble potential suffices for agreement with variable-energy elastic collision cross section experiments for 4He-4He, 3He-4He, and 3He-3He [R. Feltgen et al., J. Chem. Phys. 76, 2360 (1982)]. In the very low energy regime, consistency is found between the Dirac bubble potential (to which our extended model is shown to reduce) and cold collision experiments [J. C. Mester et al., Phys. Rev. Lett. 71, 1343 (1993)]; this consistency, which in this regime lends credence to the Dirac bubble potential, was never noticed by its authors. The revised model being still analytic is of high didactical value while expected to increase in predictive power relative to other appraisals.
2013-01-01
Background Medication errors are a common type of preventable errors in health care causing unnecessary patient harm, hospitalization, and even fatality. Improving communication between providers and between providers and patients is a key aspect of decreasing medication errors and improving patient safety. Medication management requires extensive collaboration and communication across roles and care settings, which can reduce (or contribute to) medication-related errors. Medication management involves key recurrent activities (determine need, prescribe, dispense, administer, and monitor/evaluate) with information communicated within and between each. Despite its importance, there is a lack of conceptual models that explore medication communication specifically across roles and settings. This research seeks to address that gap. Methods The Circle of Care Modeling (CCM) approach was used to build a model of medication communication activities across the circle of care. CCM positions the patient in the centre of his or her own healthcare system; providers and other roles are then modeled around the patient as a web of relationships. Recurrent medication communication activities were mapped to the medication management framework. The research occurred in three iterations, to test and revise the model: Iteration 1 consisted of a literature review and internal team discussion, Iteration 2 consisted of interviews, observation, and a discussion group at a Community Health Centre, and Iteration 3 consisted of interviews and a discussion group in the larger community. Results Each iteration provided further detail to the Circle of Care medication communication model. Specific medication communication activities were mapped along each communication pathway between roles and to the medication management framework. We could not map all medication communication activities to the medication management framework; we added Coordinate as a separate and distinct recurrent activity
Energy Technology Data Exchange (ETDEWEB)
Diehl, H W; Rutkevich, S; Gerwinski, A [Fachbereich Physik, Universitaet Duisburg-Essen, D-45117 Essen (Germany)
2003-04-25
The critical behaviour of semi-infinite d-dimensional systems with short-range interactions and an O(n) invariant Hamiltonian is investigated at an m-axial Lifshitz point with an isotropic wave-vector instability in an m-dimensional subspace of R{sup d} parallel to the surface. Continuum |{phi}|{sup 4} models representing the associated universality classes of surface critical behaviour are constructed. In the boundary parts of their Hamiltonians quadratic derivative terms (involving a dimensionless coupling constant {lambda}) must be included in addition to the familiar ones {proportional_to}{phi}{sup 2}. Beyond one-loop order the infrared-stable fixed points describing the ordinary, special and extraordinary transitions in d = 4 + m/2 - {epsilon} dimensions (with {epsilon} > 0) are located at {lambda} = {lambda}* = O({epsilon}). At second order in {epsilon}, the surface critical exponents of both the ordinary and the special transitions start to deviate from their m = 0 analogues. Results to order {epsilon}{sup 2} are presented for the surface critical exponent {beta}{sup ord}{sub 1} of the ordinary transition. The scaling dimension of the surface energy density is shown to be given exactly by d + m({theta} - 1), where {theta} = {nu}{sub l4}/{nu}{sub l2} is the bulk anisotropy exponent. (letter to the editor)
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.
Kozlov, Alex; Quiney, Harry
2016-01-01
We describe a method for the calculation of photoionization cross-sections using square-integrable amplitudes obtained from the diagonalization of finite-basis set representations of the electronic Hamiltonian. Three examples are considered: a model example in which the final state is a free particle, the hydrogen atom and neutral atomic sodium. The method exploits the Whittaker-Shannon-Kotel'nikov sampling theorem, which is widely used in digital signal sampling and reconstruction. The approach reproduces known data with very good accuracy and converges to the exact solution with increase of the basis set size.
Delgado, Eduardo J; Alderete, Joel B
2003-01-01
The Henry's law constants (H) for triazine derived herbicides are calculated using quantum chemical solvation models, SM2, SM3, PCM-DFT, and CPCM-DFT, and their performances are discussed. The results show considerable differences in performance among the different levels of theory. The values of H calculated by the semiempirical methods agree much better with the experimental values than those obtained at the DFT level. The differences are discussed in terms of the different contributions, electrostatic and no-electrostatic, to Gibbs free energy of solvation. In addition, the Henry's law constants of some triazine derived herbicides whose values have not been reported earlier are predicted as well.
Smoothed particle hydrodynamics modelling in continuum mechanics: fluid-structure interaction
Directory of Open Access Journals (Sweden)
Groenenboom P. H. L.
2009-06-01
Full Text Available Within this study, the implementation of the smoothed particle hydrodynamics (SPH method solving the complex problem of interaction between a quasi-incompressible fluid involving a free surface and an elastic structure is outlined. A brief description of the SPH model for both the quasi-incompressible fluid and the isotropic elastic solid is presented. The interaction between the fluid and the elastic structure is realised through the contact algorithm. The results of numerical computations are confronted with the experimental as well as computational data published in the literature.
Wang, John T.; Pineda, Evan J.; Ranatunga, Vipul; Smeltzer, Stanley S.
2015-01-01
A simple continuum damage mechanics (CDM) based 3D progressive damage analysis (PDA) tool for laminated composites was developed and implemented as a user defined material subroutine to link with a commercially available explicit finite element code. This PDA tool uses linear lamina properties from standard tests, predicts damage initiation with an easy-to-implement Hashin-Rotem failure criteria, and in the damage evolution phase, evaluates the degradation of material properties based on the crack band theory and traction-separation cohesive laws. It follows Matzenmiller et al.'s formulation to incorporate the degrading material properties into the damaged stiffness matrix. Since nonlinear shear and matrix stress-strain relations are not implemented, correction factors are used for slowing the reduction of the damaged shear stiffness terms to reflect the effect of these nonlinearities on the laminate strength predictions. This CDM based PDA tool is implemented as a user defined material (VUMAT) to link with the Abaqus/Explicit code. Strength predictions obtained, using this VUMAT, are correlated with test data for a set of notched specimens under tension and compression loads.
DENSE MULTIPHASE FLOW SIMULATION: CONTINUUM MODEL FOR POLY-DISPERSED SYSTEMS USING KINETIC THEORY
Energy Technology Data Exchange (ETDEWEB)
Moses Bogere
2011-08-31
The overall objective of the project was to verify the applicability of the FCMOM approach to the kinetic equations describing the particle flow dynamics. For monodispersed systems the fundamental equation governing the particle flow dynamics is the Boltzmann equation. During the project, the FCMOM was successfully applied to several homogeneous and in-homogeneous problems in different flow regimes, demonstrating that the FCMOM has the potential to be used to solve efficiently the Boltzmann equation. However, some relevant issues still need to be resolved, i.e. the homogeneous cooling problem (inelastic particles cases) and the transition between different regimes. In this report, the results obtained in homogeneous conditions are discussed first. Then a discussion of the validation results for in-homogeneous conditions is provided. And finally, a discussion will be provided about the transition between different regimes. Alongside the work on development of FCMOM approach studies were undertaken in order to provide insights into anisotropy or particles kinetics in riser hydrodynamics. This report includes results of studies of multiphase flow with unequal granular temperatures and analysis of momentum re-distribution in risers due to particle-particle and fluid-particle interactions. The study of multiphase flow with unequal granular temperatures entailed both simulation and experimental studies of two particles sizes in a riser and, a brief discussion of what was accomplished will be provided. And finally, a discussion of the analysis done on momentum re-distribution of gas-particles flow in risers will be provided. In particular a discussion of the remaining work needed in order to improve accuracy and predictability of riser hydrodynamics based on two-fluid models and how they can be used to model segregation in risers.
DEFF Research Database (Denmark)
Eriksen, Janus Juul; Solanko, Lukasz Michal; Nåbo, Lina J.
2014-01-01
2) wave function coupled to PCM, we introduce dynamical PCM solvent effects only in the Random Phase Approximation (RPA) part of the SOPPA response equations while the static solvent contribution is kept in both the RPA terms as well as in the higher order correlation matrix components of the SOPPA...... response equations. By dynamic terms, we refer to contributions that describe a change in environmental polarization which, in turn, reflects a change in the core molecular charge distribution upon an electronic excitation. This new combination of methods is termed PCM-SOPPA/RPA. We apply this newly...
Directory of Open Access Journals (Sweden)
D. A. Eliseev
2015-01-01
Full Text Available The solution stability of an initial boundary problem for a linear hybrid system of differential equations, which models the rotation of a rigid body with two elastic rods located in the same plane is studied in the paper. To an axis passing through the mass center of the rigid body perpendicularly to the rods location plane is applied the stabilizing moment proportional to the angle of the system rotation, derivative of the angle, integral of the angle. The external moment provides a feedback. A method of studying the behavior of solutions of the initial boundary problem is proposed. This method allows to exclude from the hybrid system of differential equations partial differential equations, which describe the dynamics of distributed elements of a mechanical system. It allows us to build one equation for an angle of the system rotation. Its characteristic equation defines the stability of solutions of all the system. In the space of feedback-coefficients the areas that provide the asymptotic stability of solutions of the initial boundary problem are built up.
A Framework for Health Communication Across the HIV Treatment Continuum
Van Lith, Lynn M.; Mallalieu, Elizabeth C.; Packman, Zoe R.; Myers, Emily; Ahanda, Kim Seifert; Harris, Emily; Gurman, Tilly; Figueroa, Maria-Elena
2017-01-01
Background: As test and treat rolls out, effective interventions are needed to address the determinants of outcomes across the HIV treatment continuum and ensure that people infected with HIV are promptly tested, initiate treatment early, adhere to treatment, and are virally suppressed. Communication approaches offer viable options for promoting relevant behaviors across the continuum. Conceptual Framework: This article introduces a conceptual framework, which can guide the development of effective health communication interventions and activities that aim to impact behaviors across the HIV treatment continuum in low- and medium-income countries. The framework includes HIV testing and counseling, linkage to care, retention in pre-antiretroviral therapy and antiretroviral therapy initiation in one single-stage linkage to care and treatment, and adherence for viral suppression. The determinants of behaviors vary across the continuum and include both facilitators and barriers with communication interventions designed to focus on specific determinants presented in the model. At each stage, relevant determinants occur at the various levels of the social–ecological model: intrapersonal, interpersonal, health services, community, and policy. Effective health communication interventions have mainly relied on mHealth, interpersonal communication through service providers and peers, community support groups, and treatment supporters. Discussion: The conceptual framework and evidence presented highlight areas across the continuum where health communication can significantly impact treatment outcomes to reach the 90-90-90 goals by strategically addressing key behavioral determinants. As test and treat rolls out, multifaceted health communication approaches will be critical. PMID:27930606
Grujicic, M.; Pandurangan, B.; Snipes, J. S.; Yen, C.-F.; Cheeseman, B. A.
2013-03-01
Fiber-reinforced polymer matrix composite materials display quite complex deformation and failure behavior under ballistic/blast impact loading conditions. This complexity is generally attributed to a number of factors such as (a) hierarchical/multi-length scale architecture of the material microstructure; (b) nonlinear, rate-dependent and often pressure-sensitive mechanical response; and (c) the interplay of various intrinsic phenomena and processes such as fiber twisting, interfiber friction/sliding, etc. Material models currently employed in the computational engineering analyses of ballistic/blast impact protective structures made of this type of material do not generally include many of the aforementioned aspects of the material dynamic behavior. Consequently, discrepancies are often observed between computational predictions and their experimental counterparts. To address this problem, the results of an extensive set of molecular-level computational analyses regarding the role of various microstructural/morphological defects on the Kevlar® fiber mechanical properties are used to upgrade one of the existing continuum-level material models for fiber-reinforced composites. The results obtained show that the response of the material is significantly affected as a result of the incorporation of microstructural effects both under quasi-static simple mechanical testing condition and under dynamic ballistic-impact conditions.
Zheng, Zilong
2016-06-24
Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description of the charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals in combination with the polarizable continuum model (PCM) to determine the impact of the solid-state environment on the CT states. The CT energies are found to be insensitive to the interactions with the dielectric medium when a conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. However, a decrease in the energy of the CT state in the framework of LRC functionals can be obtained by using a smaller range-separated parameter when going from an isolated donor/acceptor complex to the solid-state case.
Bennaceur, K; Okolowicz, J; Ploszajczak, M
2000-01-01
We apply the realistic shell model which includes the coupling between many-particle (quasi-)bound states and the continuum of one-particle scattering states, called the Shell Model Embedded in the Continuum, to the spectroscopy of mirror nuclei: sup 1 sup 7 F and sup 1 sup 7 O, as well as to the description of low energy cross section (the astrophysical S factor) for E1, E2 and M1 components in the capture reaction sup 1 sup 6 O(p,gamma) sup 1 sup 7 F. With the same microscopic input we calculate the phase shifts and differential cross section for the elastic scattering of protons on sup 1 sup 6 O.
1984-10-25
trying to use the theories of BOWDEN and TABOR [1964] or of MICHALOWSKI and MROZ [1978] in continuum models for quantitative purposes (and BOWDEN and... MICHALOWSKI , R. and MROZ, Z. [1978], "Associated and Non-Associated Sliding Rules in Contact Friction Problems", Archives of Mechanics, 30, pp. 259-276
Tekoglu, Cihan; Onck, Patrick R.
2008-01-01
In view of size effects in cellular solids, we critically compare the analytical results of generalized continuum theories with the computation a I results of discrete models. Representatives are studied from two classes of generalized continuum theories: the strain divergence theory from the class
Energy Technology Data Exchange (ETDEWEB)
Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh
2009-05-01
Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. In this work, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical / molecular mechanical free energy perturbation (QM/MM-FEP) or a mixed solvation model in which N water molecules were explicitly included in the ab initio description of the reacting system (where N=1-3), with the remainder of the solvent being implicitly modelled as a continuum. Here, both COSMO and QM/MM-FEP reproduce Delta Gobs within an error of about 2kcal/mol. However, we demonstrate that in order to obtain any form of reliable results from a mixed model, it is essential to carefully select the explicit water molecules from short QM/MM runs that act as a model for the true infinite system. Additionally, the mixed models tend to be increasingly inaccurate the more explicit water molecules are placed into the system. Thus, our analysis indicates that this approach provides an unreliable way for modelling phosphate hydrolysis in solution.
Wave propagation in equivalent continuums representing truss lattice materials
Energy Technology Data Exchange (ETDEWEB)
Messner, Mark C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Barham, Matthew I. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Kumar, Mukul [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Barton, Nathan R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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 consisting of these lattice materials, but the design of such structures will require accurate, efficient simulation techniques. 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 is complicated by microinertial effects. This paper derives a dynamic equivalent continuum model for periodic truss structures and verifies it against detailed finite element simulations. The model must incorporate microinertial effects to accurately reproduce long-wavelength characteristics of the response such as anisotropic elastic soundspeeds. The formulation presented here also improves upon previous work by preserving equilibrium at truss joints for affine lattice deformation and by improving numerical stability by eliminating vertices in the effective yield surface.
Matsubayashi, M; Kobayashi, H
1999-01-01
A new beam quality indicator (BQI) was designed and fabricated to determine effective energies of beams extracted from neutron radiography facilities. Performances of the five new BQIs were compared with the original BQI which was recently proposed and tested by various beams. Non-filtered thermal neutrons, filtered thermal neutrons, and cold neutrons from a guide tube were used in the performance test program. The new BQIs were also examined by four different detection systems using a combination of a Gd converter and a X-ray film, a neutron imaging plate, a cooled charge coupled device camera, and a silicon intensified target tube camera.
Finch, Peter Dallas
2010-01-01
The continuum of learning walks can be viewed in stages with various dimensions including frequency, participants, purpose and the presence of an instructional framework within which the instructional practice is viewed. Steps in the continuum progress as the learning walks are conducted more frequently. One way to ensure this is accomplished is…
Chamberlain, Lisa J; Hanson, Elizabeth R; Klass, Perri; Schickedanz, Adam; Nakhasi, Ambica; Barnes, Michelle M; Berger, Susan; Boyd, Rhea W; Dreyer, Benard P; Meyer, Dodi; Navsaria, Dipesh; Rao, Sheela; Klein, Melissa
2016-04-01
Childhood poverty is unacceptably common in the US and threatens the health, development, and lifelong well-being of millions of children. Health care providers should be prepared through medical curricula to directly address the health harms of poverty. In this article, authors from The Child Poverty Education Subcommittee (CPES) of the Academic Pediatric Association Task Force on Child Poverty describe the development of the first such child poverty curriculum for teachers and learners across the medical education continuum. Educators, physicians, trainees, and public health professionals from 25 institutions across the United States and Canada were convened over a 2-year period and addressed 3 goals: 1) define the core competencies of child poverty education, 2) delineate the scope and aims of a child poverty curriculum, and 3) create a child poverty curriculum ready to implement in undergraduate and graduate medical education settings. The CPES identified 4 core domains for the curriculum including the epidemiology of child poverty, poverty-related social determinants of health, pathophysiology of the health effects of poverty, and leadership and action to reduce and prevent poverty's health effects. Workgroups, focused on each domain, developed learning goals and objectives, built interactive learning modules to meet them, and created evaluation and faculty development materials to supplement the core curriculum. An editorial team with representatives from each workgroup coordinated activities and are preparing the final curriculum for national implementation. This comprehensive, standardized child poverty curriculum developed by an international group of educators in pediatrics and experts in the health effects of poverty should prepare medical trainees to address child poverty and improve the health of poor children. Copyright © 2016 Academic Pediatric Association. Published by Elsevier Inc. All rights reserved.
Is power-space a continuum? Distance effect during power judgments.
Jiang, Tianjiao; Zhu, Lei
2015-12-01
Despite the increasing evidence suggesting that power processing can activate vertical space schema, it still remains unclear whether this power-space is dichotomic or continuous. Here we tested the nature of the power-space by the distance effect, a continuous property of space cognition. In two experiments, participants were required to judge the power of one single word (Experiment 1) or compare the power of two words presented in pairs (Experiment 2). The power distance was indexed by the absolute difference of power ratings. Results demonstrated that reaction time decreased with the power distance, whereas accuracy increased with the power distance. The findings indicated that different levels of power were presented as different vertical heights, implying that there was a common mechanism underlying space and power cognition. Copyright © 2015 Elsevier Inc. All rights reserved.
Directory of Open Access Journals (Sweden)
Julia Vianna Gallinaro
2013-01-01
Full Text Available An elastic continuum mathematical model was implemented to study collective C8161 melanoma cell migration during a “scratch wound” assay, in control and under the influence of the proinflammatory cytokine tumour necrosis factor-alpha (TNF-α. The model has four constants: force that results from lamellipod formation (F, adhesion constant between cells and extracellular matrix (ECM (b, cell layer elasticity modulus (k, and growth rate (ρ. A nonlinear regression routine was used to obtain the parameters of the model with data from an experiment made with C8161 melanoma cells, with and without TNF-α. Coefficient of determination for both situations was R2=0.89 and R2=0.92, respectively. The parameters values obtained were similar to the ones found in the literature. However, the adhesion constant value decreased with the introduction of TNF-α, which is not in accordance with expected since the presence of TNF-α is associated with an increased expression of integrins that would promote an enhanced adhesion among cells. The model was used in a study relating to the adhesion constant and cell migration, and the results suggested that cell migration decreases with higher adhesion, which is also not in accordance with expected. These differences would not occur if it was considered that TNF-α increases the elasticity modulus of the cell layer.
Goldschmidt, M.J.V.; Beetstra, R.; Kuipers, J.A.M.
2004-01-01
A critical comparison of a hard-sphere discrete particle model, a two-fluid model with kinetic theory closure equations and experiments performed in a pseudo-two-dimensional gas-fluidised bed is made. Bubble patterns, time-averaged particle distributions and bed expansion dynamics measured with a
Feng, D.; Neuweiler, I.; Nackenhorst, U.
2017-06-01
We consider a model for biofilm growth in the continuum mechanics framework, where the growth of different components of biomass is governed by a time dependent advection-reaction equation. The recently developed time-discontinuous Galerkin (TDG) method combined with two different stabilization techniques, namely the Streamline Upwind Petrov Galerkin (SUPG) method and the finite increment calculus (FIC) method, are discussed as solution strategies for a multi-dimensional multi-species biofilm growth model. The biofilm interface in the model is described by a convective movement following a potential flow coupled to the reaction inside of the biofilm. Growth limiting substrates diffuse through a boundary layer on top of the biofilm interface. A rolling ball method is applied to obtain a boundary layer of constant height. We compare different measures of the numerical dissipation and dispersion of the simulation results in particular for those with non-trivial patterns. By using these measures, a comparative study of the TDG-SUPG and TDG-FIC schemes as well as sensitivity studies on the time step size, the spatial element size and temporal accuracy are presented.
Continuum and line modelling of discs around young stars - I. 300000 disc models for HERSCHEL/GASPS
Woitke, P.; Pinte, C.; Tilling, I.; Ménard, F.; Kamp, I.; Thi, W.-F.; Duchêne, G.; Augereau, J.-C.
We have combined the thermo-chemical disc code ProDiMo with the Monte Carlo radiative transfer code MCFOST to calculate a grid of ~300000 circumstellar disc models, systematically varying 11 stellar, disc and dust parameters including the total disc mass, several disc shape parameters and the
Continuum and line modelling of discs around young stars : I. 300 000 disc models for HERSCHEL/GASPS
Woitke, P.; Pinte, C.; Tilling, I.; Menard, F.; Kamp, I.; Thi, W. -F.; Duchene, G.; Augereau, J. -C.
2010-01-01
We have combined the thermo-chemical disc code ProDiMo with the Monte Carlo radiative transfer code MCFOST to calculate a grid of similar to 300 000 circumstellar disc models, systematically varying 11 stellar, disc and dust parameters including the total disc mass, several disc shape parameters and
Pines, Jesse M
2006-05-01
Emergency Medicine plays a vital role in the health care continuum in the United States. Michael Porters' five forces model of industry analysis provides an insight into the economics of emergency care by showing how the forces of supplier power, buyer power, threat of substitution, barriers to entry, and internal rivalry affect Emergency Medicine. Illustrating these relationships provides a view into the complexities of the emergency care industry and offers opportunities for Emergency Departments, groups of physicians, and the individual emergency physician to maximize the relationship with other market players.
Chaves, Eduardo W V
2013-01-01
This publication is aimed at students, teachers, and researchers of Continuum Mechanics and focused extensively on stating and developing Initial Boundary Value equations used to solve physical problems. With respect to notation, the tensorial, indicial and Voigt notations have been used indiscriminately. The book is divided into twelve chapters with the following topics: Tensors, Continuum Kinematics, Stress, The Objectivity of Tensors, The Fundamental Equations of Continuum Mechanics, An Introduction to Constitutive Equations, Linear Elasticity, Hyperelasticity, Plasticity (small and large deformations), Thermoelasticity (small and large deformations), Damage Mechanics (small and large deformations), and An Introduction to Fluids. Moreover, the text is supplemented with over 280 figures, over 100 solved problems, and 130 references.
Fukuda, Ryoichi; Ehara, Masahiro; Cammi, Roberto
2014-02-01
A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution is significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2'-bipyridine)tetracarbonyltungsten [W(CO)4(bpy), bpy = 2,2'-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC)5W(pyz)W(CO)5, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.
Computational Continuum Mechanics
Shabana, Ahmed A
2011-01-01
This text presents the theory of continuum mechanics using computational methods. Ideal for students and researchers, the second edition features a new chapter on computational geometry and finite element analysis.
Directory of Open Access Journals (Sweden)
Dorian Luís Linero Segrera
2010-10-01
Full Text Available The numerical simulation results of the fracture process in reinforced concrete shear panels are presented in this work. The simulation used a model based on the continuum strong discontinuity approach (CSDA and mixing theory. CSDA describes strain localization and formation of discontinuity associated with the appearance of a crack. On the other hand, mixing theory represents composite material behaviour which is formed by a simple concrete matrix and one or two bundles of long reinforcement bars. The behaviour of simple concrete and steel is represented by a two-dimensional damage model and one-dimensional plasticity model, respectively. The model has been implemented in the finite element method which considers plane stress, infinitesimal strain and static loads. Three panels are simulated, reinforced in one or two ways;they are mainly subjected to shear forces. The numerical simulation results as well as structural response and cracking patterns were satisfactory.
Lyle, Greg; Hendrie, Gilly A; Hendrie, Delia
2017-10-16
Globally, the provision of equitable outcomes for women with breast cancer is a priority for governments. However, there is growing evidence that a socioeconomic status (SES) gradient exists in outcomes across the breast cancer continuum - namely incidence, diagnosis, treatment, survival and mortality. This systematic review describes this evidence and, because of the importance of place in defining SES, findings are limited to the Australian experience. An on-line search of PubMed and the Web of Science identified 44 studies published since 1995 which examined the influence of SES along the continuum. The critique of studies included the study design, the types and scales of SES variable measured, and the results in terms of direction and significance of the relationships found. To aid in the interpretation of results, the findings were discussed in the context of a systems dynamic feedback diagram. We found 67 findings which reported 107 relationships between SES within outcomes along the continuum. Results suggest no differences in the participation in screening by SES. Higher incidence was reported in women with higher SES whereas a negative association was reported between SES and diagnosis. Associations with treatment choice were specific to the treatment choice undertaken. Some evidence was found towards greater survival for women with higher SES, however, the evidence for a SES relationship with mortality was less conclusive. In a universal health system such as that in Australia, evidence of an SES gradient exists, however, the strength and direction of this relationship varies along the continuum. This is a complex relationship and the heterogeneity in study design, the SES indicator selected and its representative scale further complicates our understanding of its influence. More complex multilevel studies are needed to better understand these relationships, the interactions between predictors and to reduce biases introduced by methodological issues.
Trampoline Effect: Observations and Modeling
Guyer, R.; Larmat, C. S.; Ulrich, T. J.
2009-12-01
The Iwate-Miyagi earthquake at site IWTH25 (14 June 2008) had large, asymmetric at surface vertical accelerations prompting the sobriquet trampoline effect (Aoi et. al. 2008). In addition the surface acceleration record showed long-short waiting time correlations and vertical-horizontal acceleration correlations. A lumped element model, deduced from the equations of continuum elasticity, is employed to describe the behavior at this site in terms of a surface layer and substrate. Important ingredients in the model are the nonlinear vertical coupling between the surface layer and the substrate and the nonlinear horizontal frictional coupling between the surface layer and the substrate. The model produces results in qualitative accord with observations: acceleration asymmetry, Fourier spectrum, waiting time correlations and vertical acceleration-horizontal acceleration correlations. [We gratefully acknowledge the support of the U. S. Department of Energy through the LANL/LDRD Program for this work].
Renou, Richard; Ding, Minxia; Zhu, Haochen; Szymczyk, Anthony; Malfreyt, Patrice; Ghoufi, Aziz
2014-04-10
We report molecular dynamics simulations of aqueous sodium chloride solutions at T = 298 K and p = 1 bar in order to investigate the salt concentration dependence of the dielectric permittivity, the structure, and the dynamical properties. Different models were applied up to 7 m salt concentration: the Drude oscillator model with a negative Drude particle (SWM4-NDP), the TIP4P/2005-Reif nonpolarizable model, and an electronic continuum polarizable model (MDEC). Both SWM4-NDP and MDEC polarizable models were able to quantitatively reproduce the concentration dependence of the dielectric permittivity of NaCl aqueous solutions. On the contrary, the nonpolarizable TIP4P/2005 water model failed to quantitatively predict this concentration dependence. In contrast with the SWM4-NDP model, the MDEC model was unable to capture the concentration dependence of the structure and the dynamics of NaCl solutions. The SWM4-NDP model proved to be the most efficient polarizable model to reproduce quantitatively the concentration dependence of the dielectric permittivity, the dynamics, and the structure of NaCl solutions.
Elbanna, A. E.
2015-12-01
The brittle portion of the crust contains structural features such as faults, jogs, joints, bends and cataclastic zones that span a wide range of length scales. These features may have a profound effect on earthquake nucleation, propagation and arrest. Incorporating these existing features in modeling and the ability to spontaneously generate new one in response to earthquake loading is crucial for predicting seismicity patterns, distribution of aftershocks and nucleation sites, earthquakes arrest mechanisms, and topological changes in the seismogenic zone structure. Here, we report on our efforts in modeling two important mechanisms contributing to the evolution of fault zone topology: (1) Grain comminution at the submeter scale, and (2) Secondary faulting/plasticity at the scale of few to hundreds of meters. We use the finite element software Abaqus to model the dynamic rupture. The constitutive response of the fault zone is modeled using the Shear Transformation Zone theory, a non-equilibrium statistical thermodynamic framework for modeling plastic deformation and localization in amorphous materials such as fault gouge. The gouge layer is modeled as 2D plane strain region with a finite thickness and heterogeenous distribution of porosity. By coupling the amorphous gouge with the surrounding elastic bulk, the model introduces a set of novel features that go beyond the state of the art. These include: (1) self-consistent rate dependent plasticity with a physically-motivated set of internal variables, (2) non-locality that alleviates mesh dependence of shear band formation, (3) spontaneous evolution of fault roughness and its strike which affects ground motion generation and the local stress fields, and (4) spontaneous evolution of grain size and fault zone fabric.
Geometric continuum mechanics and induced beam theories
R Eugster, Simon
2015-01-01
This research monograph discusses novel approaches to geometric continuum mechanics and introduces beams as constraint continuous bodies. In the coordinate free and metric independent geometric formulation of continuum mechanics as well as for beam theories, the principle of virtual work serves as the fundamental principle of mechanics. Based on the perception of analytical mechanics that forces of a mechanical system are defined as dual quantities to the kinematical description, the virtual work approach is a systematic way to treat arbitrary mechanical systems. Whereas this methodology is very convenient to formulate induced beam theories, it is essential in geometric continuum mechanics when the assumptions on the physical space are relaxed and the space is modeled as a smooth manifold. The book addresses researcher and graduate students in engineering and mathematics interested in recent developments of a geometric formulation of continuum mechanics and a hierarchical development of induced beam theories.
Hadgu, T.; Kalinina, E.; Klise, K. A.; Wang, Y.
2016-12-01
Disposal of high-level radioactive waste in a deep geological repository in crystalline host rock is one of the potential options for long term isolation. Characterization of the natural barrier system is an important component of the disposal option. In this study we present numerical modeling of flow and transport in fractured crystalline rock using an updated fracture continuum model (FCM). The FCM is a stochastic method that maps the permeability of discrete fractures onto a regular grid. The original method by McKenna and Reeves (2005) has been updated to provide capabilities that enhance representation of fractured rock. As reported in Hadgu et al. (2015) the method was first modified to include fully three-dimensional representations of anisotropic permeability, multiple independent fracture sets, and arbitrary fracture dips and orientations, and spatial correlation. More recently the FCM has been extended to include three different methods. (1) The Sequential Gaussian Simulation (SGSIM) method uses spatial correlation to generate fractures and define their properties for FCM (2) The ELLIPSIM method randomly generates a specified number of ellipses with properties defined by probability distributions. Each ellipse represents a single fracture. (3) Direct conversion of discrete fracture network (DFN) output. Test simulations were conducted to simulate flow and transport using ELLIPSIM and direct conversion of DFN methods. The simulations used a 1 km x 1km x 1km model domain and a structured with grid block of size of 10 m x 10m x 10m, resulting in a total of 106 grid blocks. Distributions of fracture parameters were used to generate a selected number of realizations. For each realization, the different methods were applied to generate representative permeability fields. The PFLOTRAN (Hammond et al., 2014) code was used to simulate flow and transport in the domain. Simulation results and analysis are presented. The results indicate that the FCM approach is a
Introduction to continuum mechanics
Lai, W Michael; Rubin, David
1996-01-01
Introduction to Continuum Mechanics is a recently updated and revised text which is perfect for either introductory courses in an undergraduate engineering curriculum or for a beginning graduate course.Continuum Mechanics studies the response of materials to different loading conditions. The concept of tensors is introduced through the idea of linear transformation in a self-contained chapter, and the interrelation of direct notation, indicial notation, and matrix operations is clearly presented. A wide range of idealized materials are considered through simple static and dynamic problems, a
Fundamentals of continuum mechanics
Rudnicki, John W
2014-01-01
A concise introductory course text on continuum mechanics Fundamentals of Continuum Mechanics focuses on the fundamentals of the subject and provides the background for formulation of numerical methods for large deformations and a wide range of material behaviours. It aims to provide the foundations for further study, not just of these subjects, but also the formulations for much more complex material behaviour and their implementation computationally. This book is divided into 5 parts, covering mathematical preliminaries, stress, motion and deformation, balance of mass, momentum and energ
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.
Gustavsson, Anders; Green, Colin; Jones, Roy W; Förstl, Hans; Simsek, Deniz; de Reydet de Vulpillieres, Frederic; Luthman, Stefanie; Adlard, Nicholas; Bhattacharyya, Subrata; Wimo, Anders
2017-03-01
Available data and models for the health-economic evaluation of treatment in Alzheimer's disease (AD) have limitations causing uncertainty to decision makers. Forthcoming treatment strategies in preclinical or early AD warrant an update on the challenges associated with their economic evaluation. The perspectives of the co-authors were complemented with a targeted review of literature discussing methodological issues and data gaps in AD health-economic modelling. The methods and data available to translate treatment efficacy in early disease into long-term outcomes of relevance to policy makers and payers are limited. Current long-term large-scale data accurately representing the continuous, multifaceted, and heterogeneous disease process are missing. The potential effect of disease-modifying treatment on key long-term outcomes such as institutionalization and death is uncertain but may have great effect on cost-effectiveness. Future research should give priority to collaborative efforts to access better data on the natural progression of AD and its association with key long-term outcomes. Copyright © 2016 the Alzheimer's Association. Published by Elsevier Inc. All rights reserved.
Hadgu, Teklu; Karra, Satish; Kalinina, Elena; Makedonska, Nataliia; Hyman, Jeffrey D.; Klise, Katherine; Viswanathan, Hari S.; Wang, Yifeng
2017-10-01
One of the major challenges of simulating flow and transport in the far field of a geologic repository in crystalline host rock is related to reproducing the properties of the fracture network over the large volume of rock with sparse fracture characterization data. Various approaches have been developed to simulate flow and transport through the fractured rock. The approaches can be broadly divided into Discrete Fracture Network (DFN) and Equivalent Continuum Model (ECM). The DFN explicitly represents individual fractures, while the ECM uses fracture properties to determine equivalent continuum parameters. We compare DFN and ECM in terms of upscaled observed transport properties through generic fracture networks. The major effort was directed on making the DFN and ECM approaches similar in their conceptual representations. This allows for separating differences related to the interpretation of the test conditions and parameters from the differences between the DFN and ECM approaches. The two models are compared using a benchmark test problem that is constructed to represent the far field (1 × 1 × 1 km3) of a hypothetical repository in fractured crystalline rock. The test problem setting uses generic fracture properties that can be expected in crystalline rocks. The models are compared in terms of the: 1) effective permeability of the domain, and 2) nonreactive solute breakthrough curves through the domain. The principal differences between the models are mesh size, network connectivity, matrix diffusion and anisotropy. We demonstrate how these differences affect the flow and transport. We identify the factors that should be taken in consideration when selecting an approach most suitable for the site-specific conditions.
Sun, Haitao
2016-05-16
We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.
Başar, Erol; Düzgün, Aysel
2016-05-01
The aim of this study is threefold: (1) we propose a new framework describing the neurophysiologic functioning and cognitive processing of neural populations, and we extend the neuron doctrine to the physiology of neural assemblies. (2) The extension from neurons to neural populations implies that the brain, with its connectivity, should be considered a working syncytium, which extends Brodmann mapping to the CLAIR model, which includes oscillatory components and their connectivity. (3) In such a working syncytium, a new description of "memory" is needed in the broad time-space continuum, which embraces all memory states. This will be called "hypermemory." Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.
The MUPPLE competence continuum
Wild, Joanna; Wild, Fridolin; Kalz, Marco; Specht, Marcus; Hofer, Margit
2009-01-01
Wild, J., Wild, F., Kalz, M., Specht, M., & Hofer, M. (2009). The MUPPLE competence continuum. In F. Wild, M. Kalz, M. Palmér & D. Müller (Eds.), Proceedings of 2nd Workshop Mash-Up Personal Learning Envrionments (MUPPLE'09). Workshop in conjunction with 4th European Conference on Technology
Kukudzhanov, Vladimir N
2013-01-01
This work focuses on computational methods in continuum thermomechanics. The text is based on the author's lectures, which ensures a didactical and coherent buildup.The main emphasis is put on the presentation of ideas and qualitative considerations, illustrated by specific examples and applications. Conditions and explanations that are essential for the practical application of methods are discussed thoroughly.
Rud, A. G.; Garrison, Jim
2007-01-01
The distinction between "apophatic" and "cataphatic" listening is defined and analyzed. "Apophatic" listening is more or less devoid of cognitivist claims, whereas "cataphatic" listening involves cognition and questioning. Many of the papers in this volume are discussed along the continuum determined by these two types of listening.…
A morphing strategy to couple non-local to local continuum mechanics
Lubineau, Gilles
2012-06-01
A method for coupling non-local continuum models with long-range central forces to local continuum models is proposed. First, a single unified model that encompasses both local and non-local continuum representations is introduced. This model can be purely non-local, purely local or a hybrid depending on the constitutive parameters. Then, the coupling between the non-local and local descriptions is performed through a transition (morphing) affecting only the constitutive parameters. An important feature is the definition of the morphing functions, which relies on energy equivalence. This approach is useful in large-scale modeling of materials that exhibit strong non-local effects. The computational cost can be reduced while maintaining a reasonable level of accuracy. Efficiency, robustness and basic properties of the approach are discussed using one- and two-dimensional examples. © 2012 Elsevier Ltd.
DEFF Research Database (Denmark)
Knudsen, Sine H; Karstoft, Kristian; Pedersen, Bente K
2014-01-01
, plasma glucose concentrations and kinetics, insulin, C-peptide, and glucagon were measured. Rates (mg kg(-1) min(-1)) of glucose appearance from endogenous (RaEndo) and exogenous (oral glucose; Ra OGTT) sources, and glucose disappearance (Rd) were determined. We found that exercise increased RaEndo, Ra......We investigated glucose tolerance and postprandial glucose fluxes immediately after a single bout of aerobic exercise in subjects representing the entire glucose tolerance continuum. Twenty-four men with normal glucose tolerance (NGT), impaired glucose tolerance (IGT), or type 2 diabetes (T2D; age......: 56 ± 1 years; body mass index: 27.8 ± 0.7 kg/m(2), P > 0.05) underwent a 180-min oral glucose tolerance test (OGTT) combined with constant intravenous infusion of [6,6-(2)H2]glucose and ingestion of [U-(13)C]glucose, following 1 h of exercise (50% of peak aerobic power) or rest. In both trials...
Continuum deformation of multi-agent systems
Rastgoftar, Hossein
2016-01-01
This monograph presents new algorithms for formation control of multi-agent systems (MAS) based on principles of continuum mechanics. Beginning with an overview of traditional methods, the author then introduces an innovative new approach whereby agents of an MAS are considered as particles in a continuum evolving in ℝn whose desired configuration is required to satisfy an admissible deformation function. The necessary theory and its validation on a mobile-agent-based swarm test bed are considered for two primary tasks: homogeneous transformation of the MAS and deployment of a random distribution of agents on a desired configuration. The framework for this model is based on homogeneous transformations for the evolution of an MAS under no inter-agent communication, local inter-agent communication, and intelligent perception by agents. Different communication protocols for MAS evolution, the robustness of tracking of a desired motion by an MAS evolving in ℝn, and the effect of communication delays in an MAS...
Manzoni, Vinícius; Lyra, Marcelo L; Coutinho, Kaline; Canuto, Sylvio
2011-10-14
A combination of the polarizable continuum model (PCM) and the hybrid quantum mechanics/molecular mechanics (QM/MM) methodology, PCM-MM/QM, is used to include the solute electronic polarization and then study the solvent effects on the low-lying n→π(∗) excitation energy and the (15)N nuclear magnetic shielding of pyrazine and pyridazine in aqueous environment. The results obtained with PCM-MM/QM are compared with two other procedures, i.e., the conventional PCM and the iterative and sequential QM/MM (I-QM/MM). The QM calculations are made using density functional theory in the three procedures. For the excitation energies, the time-dependent B3LYP/6-311+G(d) model is used. For the magnetic shielding, the B3LYP/aug-pcS2(N)/pcS2(C,O,H) is used with the gauge-including atomic orbitals. In both cases, i.e., PCM-MM/QM and I-QM/MM, that use a discrete model of the solvent, the solute is surrounded by a first shell of explicit water molecules embedded by an electrostatic field of point charges for the outer shells. The best results are obtained including 28 explicit water molecules for the spectral calculations and 9 explicit water molecules for the magnetic shielding. Using the PCM-MM/QM methodology the results for the n→π(∗) excitation energies of pyridazine and pyrazine are 32,070 ± 80 cm(-1) and 32,675 ± 60 cm(-1), respectively, in good agreement with the corresponding I-MM/QM results of 32,540 ± 80 cm(-1) and 32,710 ± 60 cm(-1) and the experimental results of 33,450-33,580 cm(-1) and 32,700-33,300 cm(-1). For the (15)N magnetic shielding, the corresponding numbers for the gas-water shifts obtained with PCM-MM/QM are 47.4 ± 1.3 ppm for pyridazine and 19.7 ± 1.1 ppm for pyrazine, compared with the I-QM/MM values of 53.4 ± 1.3 ppm and 19.5 ± 1.2 ppm and the experimental results of 42-54 ppm and 17-22 ppm, respectively. The agreement between the two procedures is found to be very good and both are in agreement with the experimental values. PCM
Continuum mechanics for engineers
Mase, G Thomas; Mase, George E
2009-01-01
Continuum TheoryContinuum MechanicsStarting OverNotationEssential MathematicsScalars, Vectors and Cartesian TensorsTensor Algebra in Symbolic Notation - Summation ConventionIndicial NotationMatrices and DeterminantsTransformations of Cartesian TensorsPrincipal Values and Principal DirectionsTensor Fields, Tensor CalculusIntegral Theorems of Gauss and StokesStress PrinciplesBody and Surface Forces, Mass DensityCauchy Stress PrincipleThe Stress TensorForce and Moment Equilibrium; Stress Tensor SymmetryStress Transformation LawsPrincipal Stresses; Principal Stress DirectionsMaximum and Minimum Stress ValuesMohr's Circles For Stress Plane StressDeviator and Spherical Stress StatesOctahedral Shear StressKinematics of Deformation and MotionParticles, Configurations, Deformations and MotionMaterial and Spatial CoordinatesLangrangian and Eulerian DescriptionsThe Displacement FieldThe Material DerivativeDeformation Gradients, Finite Strain TensorsInfinitesimal Deformation TheoryCompatibility EquationsStretch RatiosRot...
Continuum-mediated dark matter–baryon scattering
Katz, Andrey; Sajjad, Aqil
2016-01-01
Many models of dark matter scattering with baryons may be treated either as a simple contact interaction or as the exchange of a light mediator particle. We study an alternative, in which a continuum of light mediator states may be exchanged. This could arise, for instance, from coupling to a sector which is approximately conformal at the relevant momentum transfer scale. In the non-relativistic effective theory of dark matter-baryon scattering, which is useful for parametrizing direct detection signals, the effect of such continuum mediators is to multiply the amplitude by a function of the momentum transfer q, which in the simplest case is just a power law. We develop the basic framework and study two examples: the case where the mediator is a scalar operator coupling to the Higgs portal (which turns out to be highly constrained) and the case of an antisymmetric tensor operator ${\\cal O}_{\\mu \
Continuum Kinetic and Multi-Fluid Simulations of Classical Sheaths
Cagas, Petr; Juno, James; Srinivasan, Bhuvana
2016-01-01
The kinetic study of plasma sheaths is critical, among other things, to understand the deposition of heat on walls, the effect of sputtering, and contamination of the plasma with detrimental impurities. The plasma sheath also provides a boundary condition and can often have a significant global impact on the bulk plasma. In this paper, kinetic studies of classical sheaths are performed with the continuum code, Gkeyll, that directly solves the Vlasov-Poisson/Maxwell equations. The code uses a novel version of the finite-element discontinuous Galerkin (DG) scheme that conserves energy in the continuous-time limit. The electrostatic field is computed using the Poisson equation. Ionization and scattering collisions are included, however, surface effects are neglected. The aim of this work is to introduce the continuum-kinetic method and compare its results to those obtained from an already established finite-volume multi-fluid model also implemented in Gkeyll. Novel boundary conditions on the fluids allow the she...
Magalhães, Pedro R; Oliveira, A Sofia F; Campos, Sara R R; Soares, Cláudio M; Baptista, António M
2017-02-27
Cytochrome c oxidase (CcO) couples the reduction of dioxygen to water with transmembrane proton pumping, which leads to the generation of an electrochemical gradient. In this study we analyze how one of the components of the electrochemical gradient, the difference in pH across the membrane, or ΔpH, influences the protonation states of residues in CcO. We modified our continuum electrostatics/Monte Carlo (CE/MC) method in order to include the ΔpH and applied it to the study of CcO, in what is, to our best knowledge, the first CE/MC study of CcO in the presence of a pH gradient. The inclusion of a transmembrane pH gradient allows for the identification of residues whose titration behavior depends on the pH on both sides of the membrane. Among the several residues with unusual titration profiles, three are well-known key residues in the proton transfer process of CcO: E286I, Y288I, and K362I. All three residues have been previously identified as being critical for the catalytic or proton pumping functions of CcO. Our results suggest that when the pH gradient increases, these residues may be part of a regulatory mechanism to stem the proton flow.
Bonan, G. B.; Williams, M.; Fisher, R. A.; Oleson, K. W.
2014-05-01
The empirical Ball-Berry stomatal conductance model is commonly used in Earth system models to simulate biotic regulation of evapotranspiration. However, the dependence of stomatal conductance (gs) on vapor pressure deficit (Ds) and soil moisture must both be empirically parameterized. We evaluated the Ball-Berry model used in the Community Land Model version 4.5 (CLM4.5) and an alternative stomatal conductance model that links leaf gas exchange, plant hydraulic constraints, and the soil-plant-atmosphere continuum (SPA) to numerically optimize photosynthetic carbon gain per unit water loss while preventing leaf water potential dropping below a critical minimum level. We evaluated two alternative optimization algorithms: intrinsic water-use efficiency (Δ An/Δ gs, the marginal carbon gain of stomatal opening) and water-use efficiency (Δ An/Δ El, the marginal carbon gain of water loss). We implemented the stomatal models in a multi-layer plant canopy model, to resolve profiles of gas exchange, leaf water potential, and plant hydraulics within the canopy, and evaluated the simulations using: (1) leaf analyses; (2) canopy net radiation, sensible heat flux, latent heat flux, and gross primary production at six AmeriFlux sites spanning 51 site-years; and (3) parameter sensitivity analyses. Without soil moisture stress, the performance of the SPA stomatal conductance model was generally comparable to or somewhat better than the Ball-Berry model in flux tower simulations, but was significantly better than the Ball-Berry model when there was soil moisture stress. Functional dependence of gs on soil moisture emerged from the physiological theory linking leaf water-use efficiency and water flow to and from the leaf along the soil-to-leaf pathway rather than being imposed a priori, as in the Ball-Berry model. Similar functional dependence of gs on Ds emerged from the water-use efficiency optimization. Sensitivity analyses showed that two parameters (stomatal efficiency and
Rey, Michael; Nikitin, Andrei V.; Tyuterev, Vladimir G.
2017-10-01
Modeling atmospheres of hot exoplanets and brown dwarfs requires high-T databases that include methane as the major hydrocarbon. We report a complete theoretical line list of 12CH4 in the infrared range 0-13,400 cm-1 up to T max = 3000 K computed via a full quantum-mechanical method from ab initio potential energy and dipole moment surfaces. Over 150 billion transitions were generated with the lower rovibrational energy cutoff 33,000 cm-1 and intensity cutoff down to 10-33 cm/molecule to ensure convergent opacity predictions. Empirical corrections for 3.7 million of the strongest transitions permitted line position accuracies of 0.001-0.01 cm-1. Full data are partitioned into two sets. “Light lists” contain strong and medium transitions necessary for an accurate description of sharp features in absorption/emission spectra. For a fast and efficient modeling of quasi-continuum cross sections, billions of tiny lines are compressed in “super-line” libraries according to Rey et al. These combined data will be freely accessible via the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru), which provides a user-friendly interface for simulations of absorption coefficients, cross-sectional transmittance, and radiance. Comparisons with cold, room, and high-T experimental data show that the data reported here represent the first global theoretical methane lists suitable for high-resolution astrophysical applications.
Rode, Christian
2017-01-01
Contractions on the descending limb of the total (active + passive) muscle force—length relationship (i. e. when muscle stiffness is negative) are expected to lead to vast half-sarcomere—length inhomogeneities. This is however not observed in experiments—vast half-sarcomere—length inhomogeneities can be absent in myofibrils contracting in this range, and initial inhomogeneities can even decrease. Here we show that the absence of half-sarcomere—length inhomogeneities can be predicted when considering interactions of the semi-active protein titin with the actin filaments. Including a model of actin—titin interactions within a multi-scale continuum-mechanical model, we demonstrate that stability, accurate forces and nearly homogeneous half-sarcomere lengths can be obtained on the descending limb of the static total force—length relation. This could be a key to durable functioning of the muscle because large local stretches, that might harm, for example, the transverse-tubule system, are avoided. PMID:28968385
Luscher, D. J.; Addessio, F. L.; Cawkwell, M. J.; Ramos, K. J.
2017-01-01
We have developed a model for the finite deformation thermomechanical response of α-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawkwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the Orowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation drag limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation-dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX.
Introduction to continuum mechanics
Rubin, David; Lai, W Michael
1994-01-01
Continuum mechanics studies the response of materials to different loading conditions. The concept of tensors is introduced through the idea of linear transformation in a self-contained chapter, and the interrelation of direct notation, indicial notation and matrix operations is clearly presented. A wide range of idealized materials are considered through simple static and dynamic problems, and the book contains an abundance of illustrative examples and problems, many with solutions. Through the addition of more advanced material (solution of classical elasticity problems, constitutive e
Ahn, Hyunchul; An, Yongsan; Yu, Woong-Ryeol
2016-10-01
A new numerical method for analyzing the mechanical behavior of three-dimensional (3D) woven carbon fiber-reinforced composites was developed by considering changes in the fiber orientation and calculating the stress increments due to incremental deformations. The model consisted of four steps, starting update of the yarn orientation based on incremental deformation gradient. The stiffness matrix was then computed using the updated yarn orientation. Next, partial damage and propagation were incorporated into the stress calculation using modified ply discount method. The failure conditions were obtained by testing the unidirectional composites and formulated using Puck's criterion. This numerical model was finally implemented into commercial finite element software, ABAQUS, as a user material subroutine. As for experiment, 3D woven composite samples was manufactured using laboratory built-in system and characterized, the results of which were compared with simulated results, demonstrating that the current numerical model can properly predict the mechanical behavior of 3D fiber-reinforced composites.
Directory of Open Access Journals (Sweden)
A. F. Bouwman
2013-01-01
Full Text Available In river basins, soils, groundwater, riparian zones and floodplains, streams, rivers, lakes and reservoirs act as successive filters in which the hydrology, ecology and biogeochemical processing are strongly coupled and together act to retain a significant fraction of the nutrients transported. This paper compares existing river ecology concepts with current approaches to describe river biogeochemistry, and assesses the value of these concepts and approaches for understanding the impacts of interacting global change disturbances on river biogeochemistry. Through merging perspectives, concepts, and modeling techniques, we propose integrated model approaches that encompass both aquatic and terrestrial components in heterogeneous landscapes. In this model framework, existing ecological and biogeochemical concepts are extended with a balanced approach for assessing nutrient and sediment delivery, on the one hand, and nutrient in-stream retention on the other hand.
A Universal Continuum of Weight aleph
Dow, A; Dow, Alan; Hart, Klaas Pieter
2001-01-01
We prove that every continuum of weight aleph_1 is a continuous image of the Cech-Stone-remainder R^* of the real line. It follows that under CH the remainder of the half line [0,infty) is universal among the continua of weight c. We complement this result by showing that 1) under MA every continuum of weight less than c is a continuous image of R^* 2) in the Cohen model the long segment of length omega_2+1 is not a continuous image of R^*, and 3) PFA implies that I_u is not a continuous image of R^*, whenever u is a c-saturated ultrafilter.
Stiffness Control of Surgical Continuum Manipulators.
Mahvash, Mohsen; Dupont, Pierre E
2011-04-01
This paper introduces the first stiffness controller for continuum robots. The control law is based on an accurate approximation of a continuum robot's coupled kinematic and static force model. To implement a desired tip stiffness, the controller drives the actuators to positions corresponding to a deflected robot configuration that produces the required tip force for the measured tip position. This approach provides several important advantages. First, it enables the use of robot deflection sensing as a means to both sense and control tip forces. Second, it enables stiffness control to be implemented by modification of existing continuum robot position controllers. The proposed controller is demonstrated experimentally in the context of a concentric tube robot. Results show that the stiffness controller achieves the desired stiffness in steady state, provides good dynamic performance, and exhibits stability during contact transitions.
Mallet, Dann G.; Heymer, Kelly-Jean; Rank, Roger G.; Wilson, David P.
2009-01-01
Sexually transmitted chlamydial infection initially establishes in the endocervix in females but if the infection ascends the genital tract significant disease, including infertility, can result. Many of the mechanisms associated with chlamydial infection kinetics and disease ascension are unknown. We attempt to elucidate some of these processes by developing a novel mathematical model, employing a cellular automata-partial differential equation model. We matched our model outputs to experimental data of chlamydial infection of the guinea pig cervix and carried out sensitivity analyses to determine the relative influence of model parameters. We found that the rate of recruitment and action of innate immune cells to clear extracellular chlamydial particles and the rate of passive movement of chlamydial particles are the dominant factors in determining the early course of infection, magnitude of the peak chlamydial time-course and the time of the peak. The rate of passive movement was found to be the most important factor in determining whether infection would ascend to the upper genital tract. This study highlights the importance of early innate immunity in the control of chlamydial infection and the significance of motility-diffusive properties and the adaptive immune response in the magnitude of infection and in its ascension. PMID:19735471
Continuum Thinking and the Contexts of Personal Information Management
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…
Nagata, Takeshi; Fedorov, Dmitri G.; Li, Hui; Kitaura, Kazuo
2012-05-01
A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original formulation at the same level of the many-body expansion of the electrostatic potential determining the apparent surface charges. The analytic first derivative of the energy with respect to nuclear coordinates is formulated at the second-order Møller-Plesset (MP2) perturbation theory level combined with PCM, for which we derived coupled perturbed Hartree-Fock equations. The accuracy of the analytic gradient is demonstrated on test calculations in comparison to numeric gradient. Geometry optimization of the small Trp-cage protein (PDB: 1L2Y) is performed with FMO/PCM/6-31(+)G(d) at the MP2 and restricted Hartree-Fock with empirical dispersion (RHF/D). The root mean square deviations between the FMO optimized and NMR experimental structure are found to be 0.414 and 0.426 Å for RHF/D and MP2, respectively. The details of the hydrogen bond network in the Trp-cage protein are revealed.
Hedenstierna, S; Halldin, P; Brolin, K
2008-12-01
The numerical method of finite elements (FE) is a powerful tool for analysing stresses and strains in the human body. One area of increasing interest is the skeletal musculature. This study evaluated modelling of skeletal muscle tissue using a combination of passive non-linear, viscoelastic solid elements and active Hill-type truss elements, the super-positioned muscle finite element (SMFE). The performance of the combined materials and elements was evaluated for eccentric motions by simulating a tensile experiment from a published study on a stimulated rabbit muscle including three different strain rates. It was also evaluated for isometric and concentric contractions. The resulting stress-strain curves had the same overall pattern as the experiments, with the main limitation being sensitivity to the active force-length relation. It was concluded that the SMFE could model active and passive muscle tissue at constant rate elongations for strains below failure, as well as isometric and concentric contractions.
Cosmological measurements with forthcoming radio continuum surveys
CSIR Research Space (South Africa)
Raccanelli, A
2012-08-01
Full Text Available We present forecasts for constraints on cosmological models that can be obtained using the forthcoming radio continuum surveys: the wide surveys with the Low Frequency Array (LOFAR) for radio astronomy, theAustralian SquareKilometreArray Pathfinder...
Nakayama, Tadanobu; Maksyutov, Shamil
2014-05-01
Recent research shows inland water may play some role in continental biogeochemical cycling though its contribution has remained uncertain due to a paucity of data (Battin et al. 2009). The author has developed process-based National Integrated Catchment-based Eco-hydrology (NICE) model (Nakayama, 2008a-b, 2010, 2011a-b, 2012a-c, 2013; Nakayama and Fujita, 2010; Nakayama and Hashimoto, 2011; Nakayama and Shankman, 2013a-b; Nakayama and Watanabe, 2004, 2006, 2008a-b; Nakayama et al., 2006, 2007, 2010, 2012), which incorporates surface-groundwater interactions, includes up- and down-scaling processes between local, regional and global scales, and can simulate iteratively nonlinear feedback between hydrologic, geomorphic, and ecological processes. In this study, NICE was extended to evaluate global hydrologic cycle by using various global datasets. The simulated result agreed reasonably with that in the previous research (Fan et al., 2013) and extended to clarify further eco-hydrological process in global scale. Then, NICE was further developed to incorporate the biogeochemical cycle including the reaction between inorganic and organic carbons (DOC, POC, DIC, pCO2, etc.) in the biosphere (terrestrial and aquatic ecosystems including surface water and groundwater). The model simulated the carbon cycle, for example, CO2 evasion from inland water in global scale, which is relatively in good agreement in that estimated by empirical relation using the previous pCO2 data (Aufdenkampe et al., 2011; Global River Chemistry Database, 2013). This simulation system would play important role in identification of full greenhouse gas balance of the biosphere and spatio-temporal hot spots in boundless biogeochemical cycle (Cole et al. 2007; Frei et al. 2012). References; Aufdenkampe, A.K., et al., Front. Ecol. Environ., doi:10.1890/100014, 2011. Battin, T.J., et al., Nat. Geosci., 2, 598-600, 2009. Cole, J.J. et al., Ecosystems, doi:10.1007/s10021-006-9013-8, 2007. Fan, Y. et al
Soteras, Ignacio; Orozco, Modesto; Luque, F Javier
2010-04-01
The IEF-MST continuum solvation model is used to predict the hydration free energies and tautomeric preferences of a set of multifunctional compounds compiled as a blind test for computational solvation methods in the SAMPL2 contest. Computations of hydration free energies was performed using both HF/6-31G(d) and B3LYP/6-31G(d) versions of the IEF-MST model. For tautomeric preferences, the IEF-MST data was combined with the gas phase free energy differences predicted at different levels of theory ranging from MP2/6-31+G(d) to MP2/CBS+[CCSD-MP2/6-31+G(d)] levels. Comparison with the experimental data provided for hydration free energies yields a root-mean square deviation (rmsd) close to 2.3 kcal/mol, which is quite remarkable, especially considering the reduced set of training compounds used in the parametrization of the IEF-MST method. With regard to tautomerism, the lowest error in the prediction of the relative stabilities between tautomers in solution is obtained by combining MP2/CBS+[CCSD-MP2/6-31+G(d)] results with IEF-MST hydration free energies, yielding a rmsd of ca. 3.4 kcal/mol. The results illustrate the delicate balance that must be kept between the intrinsic relative stabilities in the gas phase and the differential hydration preferences in order to obtain an accurate description of the prototropic tautomerism in bioorganic compounds.
Kekenes-Huskey, Peter M.; Eun, Changsun; McCammon, J. A.
2015-09-01
Biochemical reaction networks consisting of coupled enzymes connect substrate signaling events with biological function. Substrates involved in these reactions can be strongly influenced by diffusion "barriers" arising from impenetrable cellular structures and macromolecules, as well as interactions with biomolecules, especially within crowded environments. For diffusion-influenced reactions, the spatial organization of diffusion barriers arising from intracellular structures, non-specific crowders, and specific-binders (buffers) strongly controls the temporal and spatial reaction kinetics. In this study, we use two prototypical biochemical reactions, a Goodwin oscillator, and a reaction with a periodic source/sink term to examine how a diffusion barrier that partitions substrates controls reaction behavior. Namely, we examine how conditions representative of a densely packed cytosol, including reduced accessible volume fraction, non-specific interactions, and buffers, impede diffusion over nanometer length-scales. We find that diffusion barriers can modulate the frequencies and amplitudes of coupled diffusion-influenced reaction networks, as well as give rise to "compartments" of decoupled reactant populations. These effects appear to be intensified in the presence of buffers localized to the diffusion barrier. These findings have strong implications for the role of the cellular environment in tuning the dynamics of signaling pathways.
Predicted continuum spectra of type II supernovae - LTE results
Shaviv, G.; Wehrse, R.; Wagoner, R. V.
1985-01-01
The continuum spectral energy distribution of the flux emerging from type II supernovae is calculated from quasi-static radiative transfer through a power-law density gradient, assuming radiative equilibrium and LTE. It is found that the Balmer jump disappears at high effective temperatures and low densities, while the spectrum resembles that of a dilute blackbody but is flatter with a sharper cutoff at the short-wavelength end. A significant UV excess is found in all models calculated. The calculation should be considered exploratory because of significant effects which are anticipated to arise from departure from LTE.
Lauerwald, Ronny; Regnier, Pierre; Camino-Serrano, Marta; Guenet, Bertrand; Guimberteau, Matthieu; Ducharne, Agnès; Polcher, Jan; Ciais, Philippe
2017-10-01
Lateral transfer of carbon (C) from terrestrial ecosystems into the inland water network is an important component of the global C cycle, which sustains a large aquatic CO2 evasion flux fuelled by the decomposition of allochthonous C inputs. Globally, estimates of the total C exports through the terrestrial-aquatic interface range from 1.5 to 2.7 Pg C yr-1 (Cole et al., 2007; Battin et al., 2009; Tranvik et al., 2009), i.e. of the order of 2-5 % of the terrestrial NPP. Earth system models (ESMs) of the climate system ignore these lateral transfers of C, and thus likely overestimate the terrestrial C sink. In this study, we present the implementation of fluvial transport of dissolved organic carbon (DOC) and CO2 into ORCHIDEE (Organising Carbon and Hydrology in Dynamic Ecosystems), the land surface scheme of the Institut Pierre-Simon Laplace ESM. This new model branch, called ORCHILEAK, represents DOC production from canopy and soils, DOC and CO2 leaching from soils to streams, DOC decomposition, and CO2 evasion to the atmosphere during its lateral transport in rivers, as well as exchange with the soil carbon and litter stocks on floodplains and in swamps. We parameterized and validated ORCHILEAK for the Amazon basin, the world's largest river system with regard to discharge and one of the most productive ecosystems in the world. With ORCHILEAK, we are able to reproduce observed terrestrial and aquatic fluxes of DOC and CO2 in the Amazon basin, both in terms of mean values and seasonality. In addition, we are able to resolve the spatio-temporal variability in C fluxes along the canopy-soil-water continuum at high resolution (1°, daily) and to quantify the different terrestrial contributions to the aquatic C fluxes. We simulate that more than two-thirds of the Amazon's fluvial DOC export are contributed by the decomposition of submerged litter. Throughfall DOC fluxes from canopy to ground are about as high as the total DOC inputs to inland waters. The latter
Polarizable molecular dynamics in a polarizable continuum solvent.
Lipparini, Filippo; Lagardère, Louis; Raynaud, Christophe; Stamm, Benjamin; Cancès, Eric; Mennucci, Benedetta; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip
2015-02-10
We present, for the first time, scalable polarizable molecular dynamics (MD) simulations within a polarizable continuum solvent with molecular shape cavities and exact solution of the mutual polarization. The key ingredients are a very efficient algorithm for solving the equations associated with the polarizable continuum, in particular, the domain decomposition Conductor-like Screening Model (ddCOSMO), which involves a rigorous coupling of the continuum with the polarizable force field achieved through a robust variational formulation and an effective strategy to solve the coupled equations. The coupling of ddCOSMO with nonvariational force fields, including AMOEBA, is also addressed. The MD simulations are feasible, for real-life systems, on standard cluster nodes; a scalable parallel implementation allows for further acceleration in the context of a newly developed module in Tinker, named Tinker-HP. NVE simulations are stable, and long-term energy conservation can be achieved. This paper is focused on the methodological developments, the analysis of the algorithm, and the stability of the simulations; a proof-of-concept application is also presented to attest to the possibilities of this newly developed technique.
Rakow, Tobias; El Deeb, Sami; Hahne, Thomas; El-Hady, Deia Abd; AlBishri, Hassan M; Wätzig, Hermann
2014-09-01
In this study, size-exclusion chromatography and high-resolution atomic absorption spectrometry methods have been developed and evaluated to test the stability of proteins during sample pretreatment. This especially includes different storage conditions but also adsorption before or even during the chromatographic process. For the development of the size exclusion method, a Biosep S3000 5 μm column was used for investigating a series of representative model proteins, namely bovine serum albumin, ovalbumin, monoclonal immunoglobulin G antibody, and myoglobin. Ambient temperature storage was found to be harmful to all model proteins, whereas short-term storage up to 14 days could be done in an ordinary refrigerator. Freezing the protein solutions was always complicated and had to be evaluated for each protein in the corresponding solvent. To keep the proteins in their native state a gentle freezing temperature should be chosen, hence liquid nitrogen should be avoided. Furthermore, a high-resolution continuum source atomic absorption spectrometry method was developed to observe the adsorption of proteins on container material and chromatographic columns. Adsorption to any container led to a sample loss and lowered the recovery rates. During the pretreatment and high-performance size-exclusion chromatography, adsorption caused sample losses of up to 33%. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Continuum robots and underactuated grasping
Directory of Open Access Journals (Sweden)
N. Giri
2011-02-01
Full Text Available We discuss the capabilities of continuum (continuous backbone robot structures in the performance of under-actuated grasping. Continuum robots offer the potential of robust grasps over a wide variety of object classes, due to their ability to adapt their shape to interact with the environment via non-local continuum contact conditions. Furthermore, this capability can be achieved with simple, low degree of freedom hardware. However, there are practical issues which currently limit the application of continuum robots to grasping. We discuss these issues and illustrate via an experimental continuum grasping case study.
This paper was presented at the IFToMM/ASME International Workshop on Underactuated Grasping (UG2010, 19 August 2010, Montréal, Canada.
Continuum mechanics of anisotropic materials
Cowin, Stephen C
2013-01-01
Continuum Mechanics of Anisotropic Materials(CMAM) presents an entirely new and unique development of material anisotropy in the context of an appropriate selection and organization of continuum mechanics topics. These features will distinguish this continuum mechanics book from other books on this subject. Textbooks on continuum mechanics are widely employed in engineering education, however, none of them deal specifically with anisotropy in materials. For the audience of Biomedical, Chemical and Civil Engineering students, these materials will be dealt with more frequently and greater accuracy in their analysis will be desired. Continuum Mechanics of Anisotropic Materials' author has been a leader in the field of developing new approaches for the understanding of anisotropic materials.
Schneider, R.; Bianchi, S.; Valiante, R.; Risaliti, G.; Salvadori, S.
2015-07-01
Context. Understanding the history of formation of z > 6 quasars is a major challenge to theoretical models. Physical insights on the connection between the central black hole and its host galaxy can be gained by means of the quasar infrared properties. Aims: Here we investigate the origin of the far-infrared continuum of SDSS J1148+5251, using it as a prototype for the more general class of high-luminosity high-redshift quasars. Methods: We run the radiative transfer code TRADING to follow the transfer of radiation from the central source and from stellar sources through the dusty environment of the host galaxy. We adopt simple models for the central source, including all the radiation that can travel beyond the dusty torus. The radiation from stellar sources is modelled using the code PÉGASE. The model is based on the output of the semi-analytical merger tree code, GAMETE/QSOdust, which lets us predict the evolution of the host galaxy and of its nuclear black hole, following the star formation history and chemical evolution - including dust - in all the progenitor galaxies of SDSS J1148+5251. Results: We find that the radiation emitted by the central source, which dominates the observed spectral energy distribution from UV/optical to near- and mid-infrared wavelengths, can also provide an important source of heating for the dust distributed in the host galaxy, powering at least 30% and up to 70% of the observed far-infrared emission at rest-frame wavelengths [20-1000] μm. The remaining fraction is contributed by stellar sources and can only be achieved if the host galaxy is able to sustain a star formation rate of ≈900 M⊙/yr at z = 6.4. This points to a co-evolution scenario where, during their hierarchical assembly, the first super-massive black holes and their host galaxies grow at the same pace until the black hole reaches a mass of ~2 × 108 M⊙; it then starts growing faster than its host, reaching the bright quasar phase when the black hole and
Elder, William G; Munk, Niki
2014-01-01
Pragmatic clinical trials (PCTs) are increasingly recommended to evaluate interventions in real-world conditions. Although PCTs share a common approach of evaluating variables from actual clinical practice, multiple characteristics can differ. These differences affect interpretation of the trial. The Pragmatic-Explanatory Continuum Indicator Summary (PRECIS) model was developed in 2009 by the CONSORT Work Group on Pragmatic Trials, published by Thorpe et al, to aid in trial design. PRECIS provides clarity about the generalizability and applicability of a trial by depicting multiple study characteristics. We recently completed a National Institutes of Health-sponsored pilot study examining health-related outcomes for 2 complementary therapies for chronic low back pain in patients referred by primary care providers in the Kentucky Ambulatory Network. In preparation for a larger study, we sought to characterize the pragmatic features of the study to aid in our design decisions. The purpose of this article is to introduce clinical researchers to the PRECIS model while demonstrating its application to refine a practice based research network study. We designed an exercise using an audience response system integrated with a Works in Progress presentation to experienced researchers at the University of Kentucky to examine our study methodologies of parameters suggested by the PRECIS model. The exercise went smoothly and participants remained engaged throughout. The study received an overall summary score of 30.17 (scale of 0 to 48; a higher score indicates a more pragmatic approach), with component scores that differentiate design components of the study. A polar chart is presented to depict the pragmatism of the overall study methodology across each of these components. The study was not as pragmatic as expected. The exercise results seem to be useful in identifying necessary refinements to the study methodology that may benefit future study design and increase
Directory of Open Access Journals (Sweden)
Qian Wang
2017-01-01
Full Text Available Different configurations of coupling strategies influence greatly the accuracy and convergence of the simulation results in the hybrid atomistic-continuum method. This study aims to quantitatively investigate this effect and offer the guidance on how to choose the proper configuration of coupling strategies in the hybrid atomistic-continuum method. We first propose a hybrid molecular dynamics- (MD- continuum solver in LAMMPS and OpenFOAM that exchanges state variables between the atomistic region and the continuum region and evaluate different configurations of coupling strategies using the sudden start Couette flow, aiming to find the preferable configuration that delivers better accuracy and efficiency. The major findings are as follows: (1 the C→A region plays the most important role in the overlap region and the “4-layer-1” combination achieves the best precision with a fixed width of the overlap region; (2 the data exchanging operation only needs a few sampling points closer to the occasions of interactions and decreasing the coupling exchange operations can reduce the computational load with acceptable errors; (3 the nonperiodic boundary force model with a smoothing parameter of 0.1 and a finer parameter of 20 can not only achieve the minimum disturbance near the MD-continuum interface but also keep the simulation precision.
Continuum balances from extended Hamiltonian dynamics.
Giusteri, Giulio G; Podio-Guidugli, Paolo; Fried, Eliot
2017-06-14
The classical procedure devised by Irving and Kirkwood in 1950 and completed slightly later by Noll produces counterparts of the basic balance laws of standard continuum mechanics starting from an ordinary Hamiltonian description of the dynamics of a system of material points. Post-1980 molecular dynamics simulations of the time evolution of such systems use extended Hamiltonians such as those introduced by Andersen, Nosé, and Parrinello and Rahman. The additional terms present in these extensions affect the statistical properties of the system so as to capture certain target phenomenologies that would otherwise be beyond reach. We here propose a physically consistent application of the Irving-Kirkwood-Noll procedure to the extended Hamiltonian systems of material points. Our procedure produces balance equations at the continuum level featuring non-standard terms because the presence of auxiliary degrees of freedom gives rise to additional fluxes and sources that influence the thermodynamic and transport properties of the continuum model. Being aware of the additional contributions may prove crucial when designing multiscale computational schemes in which information is exchanged between the atomistic and continuum levels.
An Effective Continuum Model for the Gas Evolution in Internal Steam Drives
Energy Technology Data Exchange (ETDEWEB)
Tsimpanogiannis, Ioannis N.; Yortsos, Yanis C.
2002-06-11
This report examines the gas phase growth from a supersaturated, slightly compressible, liquid in a porous medium, driven by heat transfer and controlled by the application of a constant-rate decline of the system pressure.
Energy Technology Data Exchange (ETDEWEB)
Ruggles, T.J., E-mail: timmyruggs@gmail.com [National Institute of Aerospace, 100 Exploration Way, Hampton, VA 23666 (United States); Department of Mechanical Engineering, Brigham Young University, Provo, UT 84602 (United States); Rampton, T.M. [EDAX Inc., 91 McKee Drive, Mahwah, NJ 07430 (United States); Khosravani, A. [Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Fullwood, D.T. [Department of Mechanical Engineering, Brigham Young University, Provo, UT 84602 (United States)
2016-05-15
Electron backscatter diffraction (EBSD) dislocation microscopy is an important, emerging field in metals characterization. Currently, calculation of geometrically necessary dislocation (GND) density is problematic because it has been shown to depend on the step size of the EBSD scan used to investigate the sample. This paper models the change in calculated GND density as a function of step size statistically. The model provides selection criteria for EBSD step size as well as an estimate of the total dislocation content. Evaluation of a heterogeneously deformed tantalum specimen is used to asses the method. - Highlights: • The GND to SSD transition with increasing step size is analytically modeled. • Dislocation density of a microindented tantalum single crystal is measured. • Guidelines for step size selection in EBSD dislocation microscopy are presented.
Elementary Continuum Mechanics for Everyone - And Some More
DEFF Research Database (Denmark)
Byskov, Esben
Quite trivially, Continuum mechanics per se deals with the description of deformations of three-dimensional continua i.e. models whose properties are independent of scale in that the continuum does not possess a structure. Thus, continuum mechanics does not try to model the atomic structure...... of the involved materials- perhaps not even the crystalline or spongy, or lumpy structure- but offers a "smeared-out" version of the real world. Also, the desired description depends very much on the needs of the dicipline in question....
Elementary Continuum Mechanics for Everyone - and Some More
DEFF Research Database (Denmark)
Byskov, Esben
Quite trivially, Continuum mechanics per se deals with the description of deformations of three-dimensional continua i.e. models whose properties are independent of scale in that the continuum does not possess a structure. Thus, continuum mechanics does not try to model the atomic structure...... of the involved materials- perhaps not even the crystalline or spongy, or lumpy structure- but offers a "smeared-out" version of the real world. Also, the desired description depends very much on the needs of the discipline in question....
Points-Based Safe Path Planning of Continuum Robots
Directory of Open Access Journals (Sweden)
Khuram Shahzad
2015-07-01
Full Text Available Continuum robots exhibit great potential in a number of challenging applications where traditional rigid link robots pose certain limitations, e.g., working in unstructured environments. In order to enable the usage of continuum robots in safety-critical applications, such as surgery and nuclear decontamination, it is extremely important to ensure a safe path for the robot's movement. Existing algorithms for continuum robot path planning have certain limitations that need to be addressed. These include the fact that none of the algorithms provide safety assurance parameters and control for path planning. They are computationally expensive, applicable to a specific type of continuum robots, and mostly they do not incorporate design and kinematics constraints. In this paper, we propose a points-based path planning (PoPP algorithm for continuum robots that computes the path by imposing safety constraints and improves upon the limitations of existing approaches. In the algorithm, we exploit the constant curvature-bending property of continuum robots in their path planning process. The algorithm is computationally efficient and provides a good tradeoff between accuracy and efficiency that can be implemented to enable the safety-critical application of continuum robots. This algorithm also provides information regarding path volume and flexibility in movement. Simulation results confirm that the algorithm possesses promising potential for all types of continuum robots (following the constant curvature-bending property. We believe that this effectively balances the desired safety and efficiency requirements.
Continuum mechanics elasticity, plasticity, viscoelasticity
Dill, Ellis H
2006-01-01
FUNDAMENTALS OF CONTINUUM MECHANICSMaterial ModelsClassical Space-TimeMaterial BodiesStrainRate of StrainCurvilinear Coordinate SystemsConservation of MassBalance of MomentumBalance of EnergyConstitutive EquationsThermodynamic DissipationObjectivity: Invariance for Rigid MotionsColeman-Mizel ModelFluid MechanicsProblems for Chapter 1BibliographyNONLINEAR ELASTICITYThermoelasticityMaterial SymmetriesIsotropic MaterialsIncompressible MaterialsConjugate Measures of Stress and StrainSome Symmetry GroupsRate Formulations for Elastic MaterialsEnergy PrinciplesGeometry of Small DeformationsLinear ElasticitySpecial Constitutive Models for Isotropic MaterialsMechanical Restrictions on the Constitutive RelationsProblems for Chapter 2BibliographyLINEAR ELASTICITYBasic EquationsPlane StrainPlane StressProperties of SolutionsPotential EnergySpecial Matrix NotationThe Finite Element Method of SolutionGeneral Equations for an Assembly of ElementsFinite Element Analysis for Large DeformationsProblems for Chapter 3Bibliograph...
Nonlinear continuum mechanics and large inelastic deformations
Dimitrienko, Yuriy I
2010-01-01
This book provides a rigorous axiomatic approach to continuum mechanics under large deformation. In addition to the classical nonlinear continuum mechanics - kinematics, fundamental laws, the theory of functions having jump discontinuities across singular surfaces, etc. - the book presents the theory of co-rotational derivatives, dynamic deformation compatibility equations, and the principles of material indifference and symmetry, all in systematized form. The focus of the book is a new approach to the formulation of the constitutive equations for elastic and inelastic continua under large deformation. This new approach is based on using energetic and quasi-energetic couples of stress and deformation tensors. This approach leads to a unified treatment of large, anisotropic elastic, viscoelastic, and plastic deformations. The author analyses classical problems, including some involving nonlinear wave propagation, using different models for continua under large deformation, and shows how different models lead t...
Department of Housing and Urban Development — The purpose of the Continuum of Care (CoC) Homeless Assistance Programs is to reduce the incidence of homelessness in CoC communities by assisting homeless...
On continuum driven winds from rotating stars
Shacham, Tomer; Shaviv, Nir J.
2012-01-01
We study the dynamics of continuum driven winds from rotating stars, and develop an approximate analytical model. We then discuss the evolution of stellar angular momentum, and show that just above the Eddington limit, the winds are sufficiently concentrated towards the poles to spin up the star. A twin-lobe structure of the ejected nebula is seen to be a generic consequence of critical rotation. We find that if the pressure in such stars is sufficiently dominated by radiation, an equatorial ...
Continuum simulations of water flow past fullerene molecules
DEFF Research Database (Denmark)
Popadic, A.; Praprotnik, M.; Koumoutsakos, P.
2015-01-01
We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow...
SEACAS Theory Manuals: Part II. Nonlinear Continuum Mechanics
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Attaway, S.W.; Laursen, T.A.; Zadoks, R.I.
1998-09-01
This report summarizes the key continuum mechanics concepts required for the systematic prescription and numerical solution of finite deformation solid mechanics problems. Topics surveyed include measures of deformation appropriate for media undergoing large deformations, stress measures appropriate for such problems, balance laws and their role in nonlinear continuum mechanics, the role of frame indifference in description of large deformation response, and the extension of these theories to encompass two dimensional idealizations, structural idealizations, and rigid body behavior. There are three companion reports that describe the problem formulation, constitutive modeling, and finite element technology for nonlinear continuum mechanics systems.
Banerjee, Indrani; Chakraborty, Sumanta; SenGupta, Soumitra
2017-10-01
Continuum spectrum from black hole accretion disc holds enormous information regarding the strong gravity regime around the black hole and hence about the nature of gravitational interaction in extreme situations. Since in such strong gravity regime the dynamics of gravity should be modified from the Einstein-Hilbert one, its effect should be imprinted on the continuum spectrum originating from the black hole accretion. To explore the effects of these alternative theories on the black hole continuum spectrum in an explicit manner, we have discussed three alternative gravitational models having their origin in three distinct paradigms—(a) higher dimensions, (b) higher curvature gravity, and (c) generalized Horndeski theories. All of them can have signatures sculptured on the black hole continuum spectrum, distinct from the standard general relativistic scenario. Interestingly all these models exhibit black hole solutions with tidal charge parameter which in these alternative gravity scenarios can become negative, in sharp contrast with the Reissner-Nordström black hole. Using the observational data of optical luminosity for eighty Palomer Green quasars we have illustrated that the difference between the theoretical estimates and the observational results gets minimized for negative values of the tidal charge parameter. As a quantitative estimate of this result we concentrate on several error estimators, including reduced χ2 , Nash-Sutcliffe efficiency, index of agreement etc. Remarkably, all of them indicates a negative value of the tidal charge parameter, signaling the possibility of higher dimensions as well as scalar charge at play in those high gravity regimes.
Alagona, Giuliano; Ghio, Caterina
1996-04-01
The conformational properties in vacuo and in solution of N-protonated dopamine have been studied making use of ab initio SCF calculations in vacuo and free energy calculations in aqueous solution, in the framework of the polarizable continuum model (PCM), on the STO-3G, 4-31G and 6-31G ∗ optimized geometries obtained in vacuo. The in vacuo energy profiles along a few sections of the potential energy surface turn out to be very close for the extended basis sets, while the STO-3G eresults are slightly dispalced. The largest difference between the minimal and the extended basis sets is found for the perpendicular arrangement, which is however the lowest energy profile with low barriers to the CCCN rotation both invacuo and in solution. The solvent stabilizes the trans over the gauche rotamers. Teh conformers without intramolecular H-bond between the -OH side chains are favored by the solvent, which makes the planar i, anti conformers as stable as the corresponding conformers with an intramolecular H-bond in aqueous solution. The solvation free energy is considerably less basis set dependent than the potential energy in vacuo. The ab initio PCM results slightly favor the planar 1 form over the planar 2 form whereas the semiempirical AMSOL results of Urban, Cramer and Famini (J. Am. Chem. Soc. 114 (1992) 8226) do the opposite. The cavitation free energy is nearly independent of the basis set. The almost constant (about 4.4 kcal/mol) cavitation and dispersion-repulsion corrections do not affect the differential quantities.
DEFF Research Database (Denmark)
Amir, Oded; Sigmund, Ole
2013-01-01
This article presents a new procedure for the layout design of reinforcement in concrete structures. Concrete is represented by a gradient-enhanced continuum damage model with strain-softening and reinforcement is modeled as elastic bars that are embedded into the concrete domain. Adjoint sensiti...... a fully digital work flow that can be highly effective, especially for the design of complex structures. Several test cases involving two- and three-dimensional concrete structures illustrate the capabilities of the proposed procedure....
The thermal infrared continuum in solar flares
Fletcher, Lyndsay; Simoes, Paulo; Kerr, Graham Stewart; Hudson, Hugh S.; Gimenez de Castro, C. Guillermo; Penn, Matthew J.
2017-08-01
Observations of the Sun with the Atacama Large Millimeter Array have now started, and the thermal infrared will regularly be accessible from the NSF’s Daniel K. Inouye Solar Telescope. Motivated by the prospect of these new observations, and by recent flare detections in the mid infrared, we set out here to model and understand the source of the infrared continuum in flares, and to explore its diagnostic capability for the physical conditions in the flare atmosphere. We use the 1D radiation hydrodynamics code RADYN to calculate mid-infrared continuum emission from model atmospheres undergoing sudden deposition of energy by non-thermal electrons. We identify and characterise the main continuum thermal emission processes relevant to flare intensity enhancement in the mid- to far-infrared (2-200 micron) spectral range as free-free emission on neutrals and ions. We find that the infrared intensity evolution tracks the energy input to within a second, albeit with a lingering intensity enhancement, and provides a very direct indication of the evolution of the atmospheric ionization. The prediction of highly impulsive emission means that, on these timescales, the atmospheric hydrodynamics need not be considered in analysing the mid-IR signatures.
Storer, I. J.; Campbell, R. I.
2012-01-01
Industrial Designers need to understand and command a number of modelling techniques to communicate their ideas to themselves and others. Verbal explanations, sketches, engineering drawings, computer aided design (CAD) models and physical prototypes are the most commonly used communication techniques. Within design, unlike some disciplines,…
Uses of continuum radiation in the AXAF calibration
Kolodziejczak, J. J.; Austin, R. A.; Elsner, R. F.; O'Dell, S. L.; Sulkanen, M. E.; Swartz, D. A.; Tennant, A. F.; Weisskopf, M. C.; Zirnstein, G.; McDermott, W. C.
1997-01-01
X-ray calibration of the Advanced X-ray Astrophysics Facility (AXAF) observatory at the MSFC X-Ray Calibration Facility (XRCF) made novel use of the x-ray continuum from a conventional electron-impact source. Taking advantage of the good spectral resolution of solid-state detectors, continuum measurements proved advantageous in calibrating the effective area of AXAF's High-Resolution Mirror Assembly (HRMA) and in verifying its alignment to the XRCF's optical axis.
Wave propagation in nanostructures nonlocal continuum mechanics formulations
Gopalakrishnan, Srinivasan
2013-01-01
Wave Propagation in Nanostructures describes the fundamental and advanced concepts of waves propagating in structures that have dimensions of the order of nanometers. The book is fundamentally based on non-local elasticity theory, which includes scale effects in the continuum model. The book predominantly addresses wave behavior in carbon nanotubes and graphene structures, although the methods of analysis provided in this text are equally applicable to other nanostructures. The book takes the reader from the fundamentals of wave propagation in nanotubes to more advanced topics such as rotating nanotubes, coupled nanotubes, and nanotubes with magnetic field and surface effects. The first few chapters cover the basics of wave propagation, different modeling schemes for nanostructures and introduce non-local elasticity theories, which form the building blocks for understanding the material provided in later chapters. A number of interesting examples are provided to illustrate the important features of wave behav...
Lagrangian continuum dynamics in ALEGRA.
Energy Technology Data Exchange (ETDEWEB)
Wong, Michael K. W.; Love, Edward
2007-12-01
Alegra is an ALE (Arbitrary Lagrangian-Eulerian) multi-material finite element code that emphasizes large deformations and strong shock physics. The Lagrangian continuum dynamics package in Alegra uses a Galerkin finite element spatial discretization and an explicit central-difference stepping method in time. The goal of this report is to describe in detail the characteristics of this algorithm, including the conservation and stability properties. The details provided should help both researchers and analysts understand the underlying theory and numerical implementation of the Alegra continuum hydrodynamics algorithm.
Submillimeter Continuum Observations of Comets
Jewitt, David
1998-01-01
The aim of this proposal was to study the submillimeter continuum emission from comets. The study was based mainly on the exploitation of the world's leading submillimeter telescope, the JCMT (James Clerk Maxwell Telescope) on Mauna Kea. Submillimeter wavelengths provide a unique view of cometary physics for one main reason. The cometary size distribution is such that the scattering cross-section is dominated by small dust grains, while the mass is dominated by the largest particles. Submillimeter continuum radiation samples cometary particles much larger than those sampled by more common observations at shorter (optical and infrared) wavelengths and therefore provides a nearly direct measure of the cometary dust mass.
Adedoyin, Adetokunbo Adelana
Heat treatment for the purpose of material strengthening is accompanied by residual stresses and distortion. During these processing steps, steel alloys experience a phase change that in turn modify their overall mechanical response. To properly account for the cumulative composite behavior, the mechanical response, transformation kinetics and subsequent interaction of each phase have to be properly accounted for. Of interest to material designers and fabricators is modeling and simulating the evolutionary process a part undergoes for the sake of capturing the observable residual stress states and geometric distortion accumulated after processing. In an attempt to capture the aforementioned physical phenomena, this investigation is premised upon a consistent thermodynamic framework. Following this, the single phase Evolving Microstructural Model of Inelasticity state variable model is extended to accommodate the occurrence of multiphases, affirming that the interaction between coexisting phases is through an interfacial stress. Since the efficacy of a multiphase model is dependent on its ability to capture the behavior of constituents phases and their subsequent interaction, we introduce a physically based self-consistent strain partitioning algorithm. With synthesis of the aforementioned ideas, the additional transformation induced plasticity is numerically accounted for by modifying each phase's flowrule to accommodate an interfacial stress. In addition, for simulating the cohabitation of two phases, the mechanical multiphase model equations is coupled with a previously developed non-diffusional phase transformation kinetics model. A qualitative assessment of the material response based on a Taylor, Sachs and self-consistent polycrystalline approximation is carried out. Further analysis of the multiphase model and its interaction with transformation kinetics is evaluated.
Shakya, Mahendra Man
The first part of this thesis describes our novel design, test, and application of our X-ray streak camera to the pulse duration measurement of soft X-rays. We demonstrated a significant improvement in the resolution of the x-ray streak camera by reducing the electron beam size in the deflection plates. This was accomplished by adding a slit in front of the focusing lens and the deflection plates. The temporal resolution reached 280 fs when the slit width was 5 mum. The camera was operated in an accumulative mode and tested by using a 25 fs laser with 2 kHz repetition rate and 1-2% RMS pulse energy stability. We conclude that deflection aberrations, which limit the resolution of the camera, can be appreciably reduced by eliminating the wide-angle electrons. We also employed the same streak camera to demonstrate that it is capable of measuring the pulse duration of X-rays. We measured the pulse duration of X-rays emitted from Ni-like Ag and Cd grazing-incidence laser to be ˜5ps. The measured value agrees with the prediction made by the model and the measurement made by changing the delay as a function of the pulse duration. The streak camera was also tested with various sources of X-ray such as high harmonics generation of soft x-rays from an argon atom using a high power Ti:sapphire laser source of KLS. The result of the measurement manifests its capability for serving as a detector in the study of ultrafast dynamics in the field of physics, chemistry, biology and medical sciences. The second part of this thesis describes our design of a spectrometer to study the effect of the Carrier envelope (CE) phase on polarization gated extreme-ultraviolet (XUV) super-continuum generation. Because the challenge of making single shot experiment possible is to generate a sufficient number of photons, our setup has been built to allow generation of high order harmonics at the maximum phase matched pressure. This is the first time to our knowledge that phase matching in the
A role for health communication in the continuum of HIV care, treatment, and prevention.
Tomori, Cecilia; Risher, Kathryn; Limaye, Rupali J; Van Lith, Lynn M; Gibbs, Susannah; Smelyanskaya, Marina; Celentano, David D
2014-08-15
: Health communication has played a pivotal role in HIV prevention efforts since the beginning of the epidemic. The recent paradigm of combination prevention, which integrates behavioral, biomedical, and structural interventions, offers new opportunities for employing health communication approaches across the entire continuum of care. We describe key areas where health communication can significantly enhance HIV treatment, care, and prevention, presenting evidence from interventions that include health communication components. These interventions rely primarily on interpersonal communication, especially individual and group counseling, both within and beyond clinical settings to enhance the uptake of and continued engagement in care. Many successful interventions mobilize a network of trained community supporters or accompagnateurs, who provide education, counseling, psychosocial support, treatment supervision, and other pragmatic assistance across the care continuum. Community treatment supporters reduce the burden on overworked medical providers, engage a wider segment of the community, and offer a more sustainable model for supporting people living with HIV. Additionally, mobile technologies are increasingly seen as promising avenues for ongoing cost-effective communication throughout the treatment cascade. A broader range of communication approaches, traditionally employed in HIV prevention efforts, that address community and sociopolitical levels through mass media, school- or workplace-based education, and entertainment modalities may be useful to interventions seeking to address the full care continuum. Future interventions would benefit from development of a framework that maps appropriate communication theories and approaches onto each step of the care continuum to evaluate the efficacy of communication components on treatment outcomes.
The geometry of continuum regularization
Energy Technology Data Exchange (ETDEWEB)
Halpern, M.B.
1987-03-01
This lecture is primarily an introduction to coordinate-invariant regularization, a recent advance in the continuum regularization program. In this context, the program is seen as fundamentally geometric, with all regularization contained in regularized DeWitt superstructures on field deformations.
Characterization of double continuum formulations of transport through pore-scale information
Porta, G.; Ceriotti, G.; Bijeljic, B.
2016-12-01
Information on pore-scale characteristics is becoming increasingly available at unprecedented levels of detail from modern visualization/data-acquisition techniques. These advancements are not completely matched by corresponding developments of operational procedures according to which we can engineer theoretical findings aiming at improving our ability to reduce the uncertainty associated with the outputs of continuum-scale models to be employed at large scales. We present here a modeling approach which rests on pore-scale information to achieve a complete characterization of a double continuum model of transport and fluid-fluid reactive processes. Our model makes full use of pore-scale velocity distributions to identify mobile and immobile regions. We do so on the basis of a pointwise (in the pore space) evaluation of the relative strength of advection and diffusion time scales, as rendered by spatially variable values of local Péclet numbers. After mobile and immobile regions are demarcated, we build a simplified unit cell which is employed as a representative proxy of the real porous domain. This model geometry is then employed to simplify the computation of the effective parameters embedded in the double continuum transport model, while retaining relevant information from the pore-scale characterization of the geometry and velocity field. We document results which illustrate the applicability of the methodology to predict transport of a passive tracer within two- and three-dimensional media upon comparison with direct pore-scale numerical simulation of transport in the same geometrical settings. We also show preliminary results about the extension of this model to fluid-fluid reactive transport processes. In this context, we focus on results obtained in two-dimensional porous systems. We discuss the impact of critical quantities required as input to our modeling approach to obtain continuum-scale outputs. We identify the key limitations of the proposed
Weeks, Margaret R; Li, Jianghong; Lounsbury, David; Green, Helena Danielle; Abbott, Maryann; Berman, Marcie; Rohena, Lucy; Gonzalez, Rosely; Lang, Shawn; Mosher, Heather
2017-12-01
Achieving community-level goals to eliminate the HIV epidemic requires coordinated efforts through community consortia with a common purpose to examine and critique their own HIV testing and treatment (T&T) care system and build effective tools to guide their efforts to improve it. Participatory system dynamics (SD) modeling offers conceptual, methodological, and analytical tools to engage diverse stakeholders in systems conceptualization and visual mapping of dynamics that undermine community-level health outcomes and identify those that can be leveraged for systems improvement. We recruited and engaged a 25-member multi-stakeholder Task Force, whose members provide or utilize HIV-related services, to participate in SD modeling to examine and address problems of their local HIV T&T service system. Findings from the iterative model building sessions indicated Task Force members' increasingly complex understanding of the local HIV care system and demonstrated their improved capacity to visualize and critique multiple models of the HIV T&T service system and identify areas of potential leverage. Findings also showed members' enhanced communication and consensus in seeking deeper systems understanding and options for solutions. We discuss implications of using these visual SD models for subsequent simulation modeling of the T&T system and for other community applications to improve system effectiveness. © Society for Community Research and Action 2017.
Measurements of continuum lowering in solid-density plasmas created from elements and compounds
Ciricosta, O.; Vinko, SM; Wark, JS; Barbrel, B.; Rackstraw, DS; Preston, TR; Chalupsky, J.; Cho, B.; Chung, H-K; Dakovski, GL; K. Engelhorn; Hajkova, V.; Heimann, P.; Holmes, M.; Juha, L.
2016-01-01
The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are...
Multi Texture Analysis of Colorectal Cancer Continuum Using Multispectral Imagery.
Directory of Open Access Journals (Sweden)
Ahmad Chaddad
Full Text Available This paper proposes to characterize the continuum of colorectal cancer (CRC using multiple texture features extracted from multispectral optical microscopy images. Three types of pathological tissues (PT are considered: benign hyperplasia, intraepithelial neoplasia and carcinoma.In the proposed approach, the region of interest containing PT is first extracted from multispectral images using active contour segmentation. This region is then encoded using texture features based on the Laplacian-of-Gaussian (LoG filter, discrete wavelets (DW and gray level co-occurrence matrices (GLCM. To assess the significance of textural differences between PT types, a statistical analysis based on the Kruskal-Wallis test is performed. The usefulness of texture features is then evaluated quantitatively in terms of their ability to predict PT types using various classifier models.Preliminary results show significant texture differences between PT types, for all texture features (p-value < 0.01. Individually, GLCM texture features outperform LoG and DW features in terms of PT type prediction. However, a higher performance can be achieved by combining all texture features, resulting in a mean classification accuracy of 98.92%, sensitivity of 98.12%, and specificity of 99.67%.These results demonstrate the efficiency and effectiveness of combining multiple texture features for characterizing the continuum of CRC and discriminating between pathological tissues in multispectral images.
Histidine in Continuum Electrostatics Protonation State Calculations
Couch, Vernon; Stuchebruckhov, Alexei
2014-01-01
A modification to the standard continuum electrostatics approach to calculate protein pKas which allows for the decoupling of histidine tautomers within a two state model is presented. Histidine with four intrinsically coupled protonation states cannot be easily incorporated into a two state formalism because the interaction between the two protonatable sites of the imidazole ring is not purely electrostatic. The presented treatment, based on a single approximation of the interrelation between histidine’s charge states, allows for a natural separation of the two protonatable sites associated with the imidazole ring as well as the inclusion of all protonation states within the calculation. PMID:22072521
Lyman Continuum Leakage in the Local Universe
Leitherer, Claus; Hernandez, Svea; Lee, Janice; Oey, Sally
2015-08-01
Star-forming galaxies are viable candidates for providing the ionizing photon supply accounting for the reionization of the early universe. However, direct determination of the fraction of ionizing photons that can escape the optically thick galaxy ISM is challenging. I will discuss Lyman continuum observations of a sample of massive young star clusters in local galaxies which take advantage of a new capability of HST's Cosmic Origins Spectrograph. The derived photon leakages are compared to values found at high redshift and discussed in the context of cosmological models.
Continuum description of avalanches in granular media.
Energy Technology Data Exchange (ETDEWEB)
Aranson, I. S.; Tsimring, L. S.
2000-12-05
A continuum theory of partially fluidized granular flows is proposed. The theory is based on a combination of the mass and momentum conservation equations with the order parameter equation which describes the transition between flowing and static components of the granular system. We apply this model to the dynamics of avalanches in chutes. The theory provides a quantitative description of recent observations of granular flows on rough inclined planes (Daerr and Douady 1999): layer bistability, and the transition from triangular avalanches propagating downhill at small inclination angles to balloon-shaped avalanches also propagating uphill for larger angles.
Kowalewska, Zofia; Laskowska, Hanna; Gzylewski, Michał
2017-06-01
High-resolution continuum source and line source flame atomic absorption spectrometry (HR-CS FAAS and LS FAAS, respectively) were applied for Pb determination in unleaded aviation or automotive gasoline that was dissolved in methyl-isobutyl ketone. When using HR-CS FAAS, a structured background (BG) was registered in the vicinity of both the 217.001 nm and 283.306 nm Pb lines. In the first case, the BG, which could be attributed to absorption by the OH molecule, directly overlaps with the 217 nm line, but it is of relatively low intensity. For the 283 nm line, the structured BG occurs due to uncompensated absorption by OH molecules present in the flame. BG lines of relatively high intensity are situated at a large distance from the 283 nm line, which enables accurate analysis, not only when using simple variants of HR-CS FAAS but also for LS FAAS with a bandpass of 0.1 nm. The lines of the structured spectrum at 283 nm can have ;absorption; (maxima) or ;emission; (minima) character. The intensity of the OH spectra can significantly depend on the flame character and composition of the investigated organic solution. The best detection limit for the analytical procedure, which was 0.01 mg L- 1 for Pb in the investigated solution, could be achieved using HR-CS FAAS with the 283 nm Pb line, 5 pixels for the analyte line measurement and iterative background correction (IBC). In this case, least squares background correction (LSBC) is not recommended. However, LSBC (available as the ;permanent structures; option) would be recommended when using the 217 nm Pb line. In LS FAAS, an additional phenomenon related to the nature of the organic matrix (for example, isooctane or toluene) can play an important role. The effect is of continuous character and probably due to the simultaneous efficient correction of the continuous background (IBC) it is not observed in HR-CS FAAS. The fact that the effect does not depend on the flame character indicates that it is not radiation
Montazeri, A.; Sadeghi, M.; Naghdabadi, R.; Rafii-Tabar, H.
2011-04-01
A combination of molecular dynamics (MD), continuum elasticity and FEM is used to predict the effect of CNT orientation on the shear modulus of SWCNT-polymer nanocomposites. We first develop a transverse-isotropic elastic model of SWCNTs based on the continuum elasticity and MD to compute the transverse-isotropic elastic constants of SWCNTs. These constants are then used in an FEM-based simulation to investigate the effect of SWCNT alignment on the shear modulus of nanocomposites. Furthermore, shear stress distributions along the nanotube axis and over its cross-sectional area are investigated to study the effect of CNT orientation on the shear load transfer.
An expedition to continuum theory
Müller, Wolfgang H
2014-01-01
This book introduces field theory as required in solid and fluid mechanics as well as in electromagnetism. It also presents the necessary mathematical framework, namely tensor algebra and tensor calculus, by using an inductive approach, which makes it particularly suitable for beginners. In general, the book can be used in undergraduate classes on continuum theory and, more specifically, in courses on continuum mechanics, for students of physics and engineering alike. The benefits for the readers consist of providing a sound basis of the subject as a whole and of training their ability for solving specific problems in a rational manner. For this purpose the general laws of nature in terms of the balances for mass, momentum, and energy are applied and combined with constitutive relations, which are material specific. Various examples and homework problems illustrate how to use the theory in daily practice. Numerous mini-biographies have been added to the mathematical text for diversion and amusement.
Chronic pain assessment from bench to bedside: lessons along the translation continuum.
Jensen, Bryan
2016-12-01
The first step to providing effective healthcare is accurate assessment and diagnosis. The importance of accurate assessment is particularly important for chronic pain, given its subjective and multidimensional nature. The purpose of the current review is to discuss the dilemma of chronic pain assessment within a translational framework. First, assessment issues specific to chronic pain will be introduced along the entire continuum of translational activities. Important barriers along the continuum include inconsistent measurement of pain, possibly inaccurate preclinical models, and other practical limitations such as time, cost, and training. Second, the review will highlight promising areas worth further consideration in research and practice to bridge some of the gaps that currently impede effective chronic pain assessment and care. Specifically, consideration will be given to observational, biological, and technology-driven measures of chronic pain.
Finsler-Geometric Continuum Mechanics
2016-05-01
in time at which a deformable solid body is considered undeformed, following the usual conven- tion of continuum physics.19 A differential manifold M...coordinates and their indices, which are denoted via lowercase rather than capital fonts. A differential manifold m of spatial dimension 3 is identified with a...Aberdeen Proving Ground, MD 21005-5066 primary author’s email: <johnclay@cims.nyu.edu>. Concepts from Finsler differential geometry are applied toward a
Continuum kinetic and multi-fluid simulations of classical sheaths
Cagas, P.; Hakim, A.; Juno, J.; Srinivasan, B.
2017-02-01
The kinetic study of plasma sheaths is critical, among other things, to understand the deposition of heat on walls, the effect of sputtering, and contamination of the plasma with detrimental impurities. The plasma sheath also provides a boundary condition and can often have a significant global impact on the bulk plasma. In this paper, kinetic studies of classical sheaths are performed with the continuum kinetic code, Gkeyll, which directly solves the Vlasov-Maxwell equations. The code uses a novel version of the finite-element discontinuous Galerkin scheme that conserves energy in the continuous-time limit. The fields are computed using Maxwell equations. Ionization and scattering collisions are included; however, surface effects are neglected. The aim of this work is to introduce the continuum kinetic method and compare its results with those obtained from an already established finite-volume multi-fluid model also implemented in Gkeyll. Novel boundary conditions on the fluids allow the sheath to form without specifying wall fluxes, so the fluids and fields adjust self-consistently at the wall. The work presented here demonstrates that the kinetic and fluid results are in agreement for the momentum flux, showing that in certain regimes, a multi-fluid model can be a useful approximation for simulating the plasma boundary. There are differences in the electrostatic potential between the fluid and kinetic results. Further, the direct solutions of the distribution function presented here highlight the non-Maxwellian distribution of electrons in the sheath, emphasizing the need for a kinetic model. The densities, velocities, and the potential show a good agreement between the kinetic and fluid results. However, kinetic physics is highlighted through higher moments such as parallel and perpendicular temperatures which provide significant differences from the fluid results in which the temperature is assumed to be isotropic. Besides decompression cooling, the heat flux
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.
Continuum representations of cellular solids
Energy Technology Data Exchange (ETDEWEB)
Neilsen, M.K.
1993-09-01
Cellular materials consist of interconnected struts or plates which form cells. The struts or plates are constructed from a variety of metals, polymers, ceramics and wood products. Cellular materials are often used in impact limiters for shipping containers to protect the contents from accidental impact events. These materials exhibit a variety of complex behavior when subjected to crushing loads. This research focuses on the development of continuum representations of cellular solids that can be used in the finite element analysis of shipping container accidents. A significant portion of this work is the development of a new methodology to relate localized deformations to appropriate constitutive descriptions. This methodology provides the insight needed to select constitutive descriptions for cellular solids that capture the localized deformations that are observed experimentally. Constitutive relations are developed for two different cellular materials, aluminum honeycomb and polyurethane foam. These constitutive relations are based on plasticity and continuum damage theories. Plasticity is used to describe the permanent deformation exhibited by both aluminum honeycomb and polyurethane foam. Continuum damage is needed to capture the change in elastic parameters due to cracking of the polyurethane cell wall materials. The new constitutive description of polyurethane foam is implemented in both static and dynamic finite element codes, and analytical and numerical predictions are compared with available experimental data.
Comparative study of shale-gas production using single- and dual-continuum approaches
El-Amin, Mohamed
2017-07-06
In this paper, we explore the possibility of specifying the ideal hypothetical positions of matrices blocks and fractures in fractured porous media as a single-continuum reservoir model in a way that mimics the dual-porosity dual-permeability (DPDP) configuration. In order to get an ideal mimic, we use the typical configuration and geometrical hypotheses of the DPDP model for the SDFM. Unlike the DPDP model which consists of two equations for the two-continuum coupled by a transfer term, the proposed single-domain fracture model (SDFM) model consists of a single equation for the single-continuum. Each one of the two models includes slippage effect, adsorption, Knudsen diffusion, geomechanics, and thermodynamics deviation factor. For the thermodynamics calculations, the cubic Peng-Robinson equation of state is employed. The diffusion model is verified by calculating the total mass flux through a nanopore by combination of slip flow and Knudsen diffusion and compared with experimental data. A semi-implicit scheme is used for the time discretization while the thermodynamics equations are updated explicitly. The spatial discretization is done using the cell-centered finite difference (CCFD) method. Finally, numerical experiments are performed under variations of the physical parameters. Several results are discussed such as pressure, production rate and cumulative production. We compare the results of the two models using the same dimensions and physical and computational parameters. We found that the DPDP and the SDFM models production rate and cumulative production behave similarly with approximately the same slope but with some differences in values. Moreover, we found that the poroelasticity effect reduces the production rate and consequently the cumulative production rate but in the SDFM model the reservoir takes more time to achieve depletion than the DPDP model. The normal fracture factor which appears in the transfer term of the DPDP model is adjusted against
Continuum of Medical Education in Obstetrics and Gynecology.
Dohner, Charles W.; Hunter, Charles A., Jr.
1980-01-01
Over the past eight years the obstetric and gynecology specialty has applied a system model of instructional planning to the continuum of medical education. The systems model of needs identification, preassessment, instructional objectives, instructional materials, learning experiences; and evaluation techniques directly related to objectives was…
Effective Field Theory and the Gamow Shell Model
Rotureau, J.; van Kolck, U.
2013-01-01
We combine Halo/Cluster Effective Field Theory (H/CEFT) and the Gamow Shell Model (GSM) to describe the $0^+$ ground state of $\\rm{^6He}$ as a three-body halo system. We use two-body interactions for the neutron-alpha particle and two-neutron pairs obtained from H/CEFT at leading order, with parameters determined from scattering in the p$_{3/2}$ and s$_0$ channels, respectively. The three-body dynamics of the system is solved using the GSM formalism, where the continuum states are incorporate...
Jackson, Karen E.; Fasanella, Edwin L.; Littell, Justin D.
2017-01-01
This paper describes the development of input properties for a continuum damage mechanics based material model, Mat 58, within LS-DYNA(Registered Trademark) to simulate the response of a graphite-Kevlar(Registered Trademark) hybrid plain weave fabric. A limited set of material characterization tests were performed on the hybrid graphite-Kevlar(Registered Trademark) fabric. Simple finite element models were executed in LS-DYNA(Registered Trademark) to simulate the material characterization tests and to verify the Mat 58 material model. Once verified, the Mat 58 model was used in finite element models of two composite energy absorbers: a conical-shaped design, designated the "conusoid," fabricated of four layers of hybrid graphite-Kevlar(Registered Trademark) fabric; and, a sinusoidal-shaped foam sandwich design, designated the "sinusoid," fabricated of the same hybrid fabric face sheets with a foam core. Dynamic crush tests were performed on components of the two energy absorbers, which were designed to limit average vertical accelerations to 25- to 40-g, to minimize peak crush loads, and to generate relatively long crush stroke values under dynamic loading conditions. Finite element models of the two energy absorbers utilized the Mat 58 model that had been verified through material characterization testing. Excellent predictions of the dynamic crushing response were obtained.
A morphing approach to couple state-based peridynamics with classical continuum mechanics
Han, Fei
2016-01-04
A local/nonlocal coupling technique called the morphing method is developed to couple classical continuum mechanics with state-based peridynamics. State-based peridynamics, which enables the description of cracks that appear and propagate spontaneously, is applied to the key domain of a structure, where damage and fracture are considered to have non-negligible effects. In the rest of the structure, classical continuum mechanics is used to reduce computational costs and to simultaneously satisfy solution accuracy and boundary conditions. Both models are glued by the proposed morphing method in the transition region. The morphing method creates a balance between the stiffness tensors of classical continuum mechanics and the weighted coefficients of state-based peridynamics through the equivalent energy density of both models. Linearization of state-based peridynamics is derived by Taylor approximations based on vector operations. The discrete formulation of coupled models is also described. Two-dimensional numerical examples illustrate the validity and accuracy of the proposed technique. It is shown that the morphing method, originally developed for bond-based peridynamics, can be successfully extended to state-based peridynamics through the original developments presented here.
Analogies between continuum dislocation theory, continuum mechanics and fluid mechanics
Silbermann, C. B.; Ihlemann, J.
2017-03-01
Continuum Dislocation Theory (CDT) relates gradients of plastic deformation in crystals with the presence of geometrically necessary dislocations. Interestingly, CDT shows striking analogies to other branches of continuum mechanics. The present contribution demonstrates this on two essential kinematical quantities which reflect tensorial dislocation properties: the (resultant) Burgers vector and the dislocation density tensor. First, the limiting process for the (resultant) Burgers vector from an integral to a local quantity is performed analogously to the limiting process from the force vector to the traction vector. By evaluating the balance of forces on a tetrahedral volume element, Cauchy found his famous formula relating traction vector and stress tensor. It is shown how this procedure may be adopted to a continuously dislocated tetrahedron. Here, the conservation of Burger’s vector implicates the introduction of the dislocation density tensor. Second, analogies between the plastic flow of a continuously dislocated solid and the liquid flow of a fluid are highlighted: the resultant Burgers vector of a dislocation ensemble plays a similar role as the (resultant) circulation of a vortex tube. Moreover, both vortices within flowing fluids and dislocations within deforming solids induce discontinuities in the velocity field and the plastic distortion field, respectively. Beyond the analogies, some peculiar properties of the dislocation density tensor are presented as well.
Odd Systems in Deformed Relativistic Hartree Bogoliubov Theory in Continuum
Li, Lu-Lu; Meng, Jie; Ring, P.; Zhao, En-Guang; Zhou, Shan-Gui
2012-04-01
In order to describe the exotic nuclear structure in unstable odd-A or odd-odd nuclei, the deformed relativistic Hartree Bogoliubov theory in continuum is extended to incorporate the blocking effect due to the odd nucleon. For a microscopic and self-consistent description of pairing correlations, continuum, deformation, blocking effects, and the extended spatial density distribution in exotic nuclei, the deformed relativistic Hartree Bogoliubov equations are solved in a Woods—Saxon basis in which the radial wave functions have a proper asymptotic behavior at large r. The formalism and numerical details are provided. The code is checked by comparing the results with those of spherical relativistic continuum Hartree Bogoliubov theory in the nucleus 19O. The prolate deformed nucleus 15C is studied by examining the neutron levels and density distributions.
Three-dimensional Hybrid Continuum-Atomistic Simulations for Multiscale Hydrodynamics
Energy Technology Data Exchange (ETDEWEB)
Wijesinghe, S; Hornung, R; Garcia, A; Hadjiconstantinou, N
2004-04-15
We present an adaptive mesh and algorithmic refinement (AMAR) scheme for modeling multi-scale hydrodynamics. The AMAR approach extends standard conservative adaptive mesh refinement (AMR) algorithms by providing a robust flux-based method for coupling an atomistic fluid representation to a continuum model. The atomistic model is applied locally in regions where the continuum description is invalid or inaccurate, such as near strong flow gradients and at fluid interfaces, or when the continuum grid is refined to the molecular scale. The need for such ''hybrid'' methods arises from the fact that hydrodynamics modeled by continuum representations are often under-resolved or inaccurate while solutions generated using molecular resolution globally are not feasible. In the implementation described herein, Direct Simulation Monte Carlo (DSMC) provides an atomistic description of the flow and the compressible two-fluid Euler equations serve as our continuum-scale model. The AMR methodology provides local grid refinement while the algorithm refinement feature allows the transition to DSMC where needed. The continuum and atomistic representations are coupled by matching fluxes at the continuum-atomistic interfaces and by proper averaging and interpolation of data between scales. Our AMAR application code is implemented in C++ and is built upon the SAMRAI (Structured Adaptive Mesh Refinement Application Infrastructure) framework developed at Lawrence Livermore National Laboratory. SAMRAI provides the parallel adaptive gridding algorithm and enables the coupling between the continuum and atomistic methods.
Continuum mechanics of electromagnetic solids
Maugin, GA
1988-01-01
This volume is a rigorous cross-disciplinary theoretical treatment of electromechanical and magnetomechanical interactions in elastic solids. Using the modern style of continuum thermomechanics (but without excessive formalism) it starts from basic principles of mechanics and electromagnetism, and goes on to unify these two fields in a common framework. It treats linear and nonlinear static and dynamic problems in a variety of elastic solids such as piezoelectrics, electricity conductors, ferromagnets, ferroelectrics, ionic crystals and ceramics. Chapters 1-3 are introductory, describing the e
Resonance continuum coupling in high-permittivity dielectric metamaterials
Lepetit, Thomas; Akmansoy, Eric; Ganne, Jean-Pierre; Lourtioz, Jean-Michel
2010-11-01
A detailed investigation of resonance-continuum coupling is carried out both experimentally and theoretically in metamaterials based on high-permittivity dielectric subwavelength resonators. An original experimental scheme is designed at microwave frequencies, which mimics a periodic array of resonators. Fano resonances are discussed in the framework of temporal coupled mode theory for the cases where one or two resonator modes couples to the continuum. Fano lineshapes are unambiguously demonstrated experimentally for the single-mode case in agreement with theoretical modeling. Numerical evidence of resonance trapping is shown in the two-mode case when modes with the same symmetry coincide in frequency.
A Threshold Continuum for Aeolian Sand Transport
Swann, C.; Ewing, R. C.; Sherman, D. J.
2015-12-01
The threshold of motion for aeolian sand transport marks the initial entrainment of sand particles by the force of the wind. This is typically defined and modeled as a singular wind speed for a given grain size and is based on field and laboratory experimental data. However, the definition of threshold varies significantly between these empirical models, largely because the definition is based on visual-observations of initial grain movement. For example, in his seminal experiments, Bagnold defined threshold of motion when he observed that 100% of the bed was in motion. Others have used 50% and lesser values. Differences in threshold models, in turn, result is large errors in predicting the fluxes associated with sand and dust transport. Here we use a wind tunnel and novel sediment trap to capture the fractions of sand in creep, reptation and saltation at Earth and Mars pressures and show that the threshold of motion for aeolian sand transport is best defined as a continuum in which grains progress through stages defined by the proportion of grains in creep and saltation. We propose the use of scale dependent thresholds modeled by distinct probability distribution functions that differentiate the threshold based on micro to macro scale applications. For example, a geologic timescale application corresponds to a threshold when 100% of the bed in motion whereas a sub-second application corresponds to a threshold when a single particle is set in motion. We provide quantitative measurements (number and mode of particle movement) corresponding to visual observations, percent of bed in motion and degrees of transport intermittency for Earth and Mars. Understanding transport as a continuum provides a basis for revaluating sand transport thresholds on Earth, Mars and Titan.
Low-Density Nozzle Flow by the Direct Simulation Monte Carlo and Continuum Methods
Chung, Chang-Hong; Kim, Sku C.; Stubbs, Robert M.; Dewitt, Kenneth J.
1994-01-01
Two different approaches, the direct simulation Monte Carlo (DSMC) method based on molecular gasdynamics, and a finite-volume approximation of the Navier-Stokes equations, which are based on continuum gasdynamics, are employed in the analysis of a low-density gas flow in a small converging-diverging nozzle. The fluid experiences various kinds of flow regimes including continuum, slip, transition, and free-molecular. Results from the two numerical methods are compared with Rothe's experimental data, in which density and rotational temperature variations along the centerline and at various locations inside a low-density nozzle were measured by the electron-beam fluorescence technique. The continuum approach showed good agreement with the experimental data as far as density is concerned. The results from the DSMC method showed good agreement with the experimental data, both in the density and the rotational temperature. It is also shown that the simulation parameters, such as the gas/surface interaction model, the energy exchange model between rotational and translational modes, and the viscosity-temperature exponent, have substantial effects on the results of the DSMC method.
Ultrafine Cohesive Powders: From Interparticle Contacts to Continuum Behaviour.
Tykhoniuk, Rostyslav; Tomas, Jürgen; Luding, Stefan; Kappl, Michael; Heim, Lars; Butt, Hans-Jürgen
2007-01-01
Continuum mechanical models and appropriate measuring methods to determine the material parameters are available to describe the flow behaviour of cohesive powders. These methods are successfully applied to design process equipment as silos. In addition, “microscopic” studies on the particle
Shouldering the blame for impingement: the rotator cuff continuum
African Journals Online (AJOL)
Abstract. The aim of this article was to summarise recent research on shoulder impingement and rotator cuff pathology. A continuum model of rotator cuff pathology is described, and the challenges of accurate clinical diagnosis, imaging and best management discussed. ..... aging and morphologic changes in the rotator cuff.
Ratings of Attention Problems in ADHD: A Continuum
Directory of Open Access Journals (Sweden)
J Gordon Millichap
2009-12-01
Full Text Available To determine whether ADHD should be classified in three distinct DSM-IV diagnostic subtypes or a continuum of attention problems, maternal ratings of attention on the Child Behavior Check List (CBCL, in Durch boys at age 7, 10, and 12 years, were fitted to class models, assuming either subtype or severity differences.
Shouldering the blame for impingement: the rotator cuff continuum ...
African Journals Online (AJOL)
... research on shoulder impingement and rotator cuff pathology. A continuum model of rotator cuff pathology is described, and the challenges of accurate clinical diagnosis, imaging and best management discussed. Keywords: shoulder impingement syndrome, subacromial impingement syndrome, rotator cuff, tendinopathy, ...
AN APPARENT REDSHIFT DEPENDENCE OF QUASAR CONTINUUM: IMPLICATION FOR COSMIC DUST EXTINCTION?
Energy Technology Data Exchange (ETDEWEB)
Xie, Xiaoyi; Shen, Shiyin; Shao, Zhengyi; Yin, Jun, E-mail: ssy@shao.ac.cn [Key Laboratory for Research in Galaxies and Cosmology, Shanghai Astronomical Observatory, Chinese Academy of Sciences, 80 Nandan Road, Shanghai 200030 (China)
2015-04-01
We investigate the luminosity and redshift dependence of the quasar continuum by means of the composite spectrum using a large non-BAL radio-quiet quasar sample drawn from the Sloan Digital Sky Survey. Quasar continuum slopes in the UV-Opt band are measured at two different wavelength ranges, i.e., α{sub ν12} (1000 ∼ 2000 Å) and α{sub ν24} (2000 ∼ 4000 Å) derived from a power-law fitting. Generally, the UV spectra slope becomes harder (higher α{sub ν}) toward higher bolometric luminosity. On the other hand, when quasars are further grouped into luminosity bins, we find that both α{sub ν12} and α{sub ν24} show significant anti-correlations with redshift (i.e., the quasar continuum becomes redder toward higher redshift). We suggest that the cosmic dust extinction is very likely the cause of this observed α{sub ν} − z relation. We build a simple cosmic dust extinction model to quantify the observed reddening tendency and find an effective dust density nσ{sub v} ∼ 10{sup −5}h Mpc{sup −1} at z < 1.5. The other possibilities that could produce such a reddening effect have also been discussed.
Continuum Theory of Phase Separation Kinetics for Active Brownian Particles
Stenhammar, Joakim; Tiribocchi, Adriano; Allen, Rosalind J.; Marenduzzo, Davide; Cates, Michael E.
2013-10-01
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.
Extension versus Bending for Continuum Robots
Directory of Open Access Journals (Sweden)
George Grimes
2008-11-01
Full Text Available In this paper, we analyze the capabilities of a novel class of continuous-backbone ("continuum" robots. These robots are inspired by biological "trunks, and tentacles". However, the capabilities of established continuum robot designs, which feature controlled bending but not extension, fall short of those of their biological counterparts. In this paper, we argue that the addition of controlled extension provides dual and complementary functionality, and correspondingly enhanced performance, in continuum robots. We present an interval-based analysis to show how the inclusion of controllable extension significantly enhances the workspace and capabilities of continuum robots.
Modeling information technology effectiveness
Aleksander Lotko
2005-01-01
Numerous cases of systems not bringing expected results cause that investments in information technology are treated more and more carefully and are not privileged amongst others. This gives rise to the need for applying costs–effect calculations. Modeling IT effectiveness is a procedure which helps to bring system complexity under control. By using proper measures it is possible to perform an objective investment appraisal for projects under consideration. In the paper, a framework of method...
77 FR 45367 - Continuum of Care Homeless Assistance Grant Application; Continuum of Care Application
2012-07-31
... strategic planning activities, performance, homeless populations, and data collection methods. This... Assistance application which collects data about the CoC's strategic planning activities, performance... URBAN DEVELOPMENT Continuum of Care Homeless Assistance Grant Application; Continuum of Care Application...
Continuum Reverberation Mapping of AGN Accretion Disks
Directory of Open Access Journals (Sweden)
Michael M. Fausnaugh
2017-12-01
Full Text Available We show recent detections of inter-band continuum lags in three AGN (NGC 5548, NGC 2617, and MCG+08-11-011, which provide new constraints on the temperature profiles and absolute sizes of the accretion disks. We find lags larger than would be predicted for standard geometrically thin, optically thick accretion disks by factors of 2.3–3.3. For NGC 5548, the data span UV through optical/near-IR wavelengths, and we are able to discern a steeper temperature profile than the T ~ R−3/4 expected for a standard thin disk. Using a physical model, we are also able to estimate the inclinations of the disks for two objects. These results are similar to those found from gravitational microlensing of strongly lensed quasars, and provide a complementary approach for investigating the accretion disk structure in local, low luminosity AGN.
Scaling relation for determining the critical threshold for continuum ...
Indian Academy of Sciences (India)
We study continuum percolation of overlapping circular discs of two sizes. We propose a phenomenological scaling equation for the increase in the effective size of the larger discs due to the presence of the smaller discs. The critical percolation threshold as a function of the ratio of sizes of discs, for different values of the ...
Scaling relation for determining the critical threshold for continuum ...
Indian Academy of Sciences (India)
Abstract. We study continuum percolation of overlapping circular discs of two sizes. We propose a phenomenological scaling equation for the increase in the effective size of the larger discs due to the presence of the smaller discs. The critical percolation threshold as a function of the ratio of sizes of discs, for different values ...
DEFF Research Database (Denmark)
Ind, Nicholas; Iglesias, Oriol; Markovic, Stefan
2017-01-01
Co-creation can open up a brand to the outside world and help it to generate relevant innovations. However, there is scarce empirical evidence as to how managers actually use co-creation to connect with customers and other stakeholders and build enduring innovation-oriented relationships with them....... To better understand this, as well as the assumptions of managers and the barriers they encounter in realizing the potential of co-creation, the authors have conducted 20 semi-structured interviews with managers that have led co-creation initiatives for 20 brands. This research finds diverse views of co-creation...... - from tactical market research tool to strategic collaborative innovation method, and shows that brands can be positioned along a continuum between these two polarities. This article also presents the implications for those that want to seize the potential of co-creation....
Analysis of thermodiffusive cellular instabilities in continuum combustion fronts
Azizi, Hossein; Gurevich, Sebastian; Provatas, Nikolas
2017-01-01
We explore numerically the morphological patterns of thermodiffusive instabilities in combustion fronts with a continuum fuel source, within a range of Lewis numbers and ignition temperatures, focusing on the cellular regime. For this purpose, we generalize the recent model of Brailovsky et al. to include distinct process kinetics and reactant heterogeneity. The generalized model is derived analytically and validated with other established models in the limit of infinite Lewis number for zero-order and first-order kinetics. Cellular and dendritic instabilities are found at low Lewis numbers. These are studied using a dynamic adaptive mesh refinement technique that allows very large computational domains, thus allowing us to reduce finite-size effects that can affect or even preclude the emergence of these patterns. Our numerical linear stability analysis is consistent with the analytical results of Brailovsky et al. The distinct types of dynamics found in the vicinity of the critical Lewis number, ranging from steady-state cells to continued tip splitting and cell merging, are well described within the framework of thermodiffusive instabilities and are consistent with previous numerical studies. These types of dynamics are classified as "quasilinear" and characterized by low-amplitude cells that may be strongly affected by the mode selection mechanism and growth prescribed by the linear theory. Below this range of Lewis number, highly nonlinear effects become prominent and large-amplitude, complex cellular and seaweed dendritic morphologies emerge.
Nematic Liquid Crystals: From Maier-Saupe to a Continuum Theory
Ball, John M.
2010-07-20
We define a continuum energy functional that effectively interpolates between the mean-field Maier-Saupe energy and the continuum Landau-de Gennes energy functional and can describe both spatially homogeneous and inhomogeneous systems. In the mean-field approach the main macroscopic variable, the Q-tensor order parameter, is defined in terms of the second moment of a probability distribution function. This definition imposes certain constraints on the eigenvalues of the Q-tensor order parameter, which may be interpreted as physical constraints. We define a thermotropic bulk potential which blows up whenever the eigenvalues of the Q-tensor order parameter approach physically unrealistic values. As a consequence, the minimizers of this continuum energy functional have physically realistic order parameters in all temperature regimes. We study the asymptotics of this bulk potential and show that this model also predicts a first-order nematic-isotropic phase transition, whilst respecting the physical constraints. In contrast, in the Landau-de Gennes framework the Q-tensor order parameter is often defined independently of the probability distribution function, and the theory makes physically unrealistic predictions about the equilibrium order parameters in the low-temperature regime. Copyright © Taylor & Francis Group, LLC.
Mechanics of low-dimensional carbon nanostructures: Atomistic, continuum, and multi-scale approaches
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
Physics of the continuum of borromean nuclei
Energy Technology Data Exchange (ETDEWEB)
Vaagen, J.S.; Rogde, T. [Dept. of Physics, Univ. of Bergen (Norway); Danilin, B.V. [RRC The Kurchatov Inst., Kurchatov, Moscow (Russian Federation); Ershov, S.N. [JINR, Dubna, Moscow (Russian Federation); Thompson, I.J. [Dept. of Physics, Univ. of Surrey, Guildford (United Kingdom); Zhukov, M.V. [Chalmers Univ. of Technology and Goeteborg Univ., Goeteborg (Sweden); RNBT Collaboration
1998-06-01
The continuum states of two-neutron halo nuclei are calculated in the method of hyperspherical harmonics. Using DWIA theory appropriate for dilute halo matter we have probed the structure of the low-lying {sup 6}He continuum via calculations of charge-exchange and inelastic scattering. (orig.)
Effective Polarizability Models.
Fiedler, Johannes; Thiyam, Priyadarshini; Kurumbail, Anurag; Burger, Friedrich A; Walter, Michael; Persson, Clas; Brevik, Iver; Parsons, Drew F; Boström, Mathias; Buhmann, Stefan Y
2017-12-28
Theories for the effective polarizability of a small particle in a medium are presented using different levels of approximation: we consider the virtual cavity, real cavity, and the hard-sphere models as well as a continuous interpolation of the latter two. We present the respective hard-sphere and cavity radii as obtained from density-functional simulations as well as the resulting effective polarizabilities at discrete Matsubara frequencies. This enables us to account for macroscopic media in van der Waals interactions between molecules in water and their Casimir-Polder interaction with an interface.
Self-energies of octet and decuplet baryons due to the coupling to the baryon-meson continuum
Energy Technology Data Exchange (ETDEWEB)
Garcia-Tecocoatzi, H. [INFN, Sezione di Genova, Genova (Italy); Universidad Nacional Autonoma de Mexico, Instituto de Ciencias Nucleares, Mexico (Mexico); Bijker, R. [Universidad Nacional Autonoma de Mexico, Instituto de Ciencias Nucleares, Mexico (Mexico); Ferretti, J. [Chinese Academy of Sciences, Institute of Theoretical Physics, Beijing (China); Dipartimento di Fisica, Universita di Roma Sapienza, Roma (Italy); INFN, Roma (Italy); Santopinto, E. [INFN, Sezione di Genova, Genova (Italy)
2017-06-15
We present an unquenched quark model calculation of the mass shifts of ground-state octet and decuplet baryons due to the coupling to the meson-baryon continuum. All ground-state baryons and pseudoscalar mesons are included in our calculation as intermediate states. The q anti q pair creation effects are taken explicitly into account through a microscopic, QCD-inspired, quark-antiquark pair creation mechanism. (orig.)
Measuring the Accretion Disk Size in Mrk 509 using Continuum Reverberation Mapping
Barth, Aaron
2017-08-01
Continuum reverberation mapping from X-rays through optical wavelengths provides a unique probe of accretion disk structure in active galactic nuclei (AGN) on spatial scales of light-days. Recent Swift monitoring campaigns for NGC 5548 and NGC 4151 have provided dramatic evidence that accretion disk sizes are too large to be compatible with standard thin-disk models, requiring a major revision of our understanding of AGN accretion disks. We are currently carrying out an intensive 9-month Swift and ground-based monitoring campaign targeting Mrk 509, an AGN with luminosity an order of magnitude greater than other recent Swift monitoring targets, to map its accretion disk size. The UV and optical filter bands used for photometric monitoring include significant contamination by reprocessed emission from the broad-line region (BLR), including broad emission lines, Balmer continuum, and Fe II emission. In order to quantify the effect of this BLR emission on the accretion disk time delays, we propose to obtain a STIS UV/optical spectrum of the nucleus of Mrk 509 while our Swift campaign is in progress. We will use the STIS spectrum to determine the contribution of broad-line, Balmer continuum, and Fe II emission to each of the UV and optical filters. By correcting for this BLR contamination we will derive wavelength-dependent time delays for the AGN continuum that will provide an accurate measure of the accretion disk size and structure. Our new STIS data will additionally provide new diagnostics of broad-line region and narrow-line region physical conditions and a direct comparison of black hole mass estimates from broad emission lines including H-beta, C IV, and Mg II.
Ecotoxicological effects extrapolation models
Energy Technology Data Exchange (ETDEWEB)
Suter, G.W. II
1996-09-01
One of the central problems of ecological risk assessment is modeling the relationship between test endpoints (numerical summaries of the results of toxicity tests) and assessment endpoints (formal expressions of the properties of the environment that are to be protected). For example, one may wish to estimate the reduction in species richness of fishes in a stream reach exposed to an effluent and have only a fathead minnow 96 hr LC50 as an effects metric. The problem is to extrapolate from what is known (the fathead minnow LC50) to what matters to the decision maker, the loss of fish species. Models used for this purpose may be termed Effects Extrapolation Models (EEMs) or Activity-Activity Relationships (AARs), by analogy to Structure-Activity Relationships (SARs). These models have been previously reviewed in Ch. 7 and 9 of and by an OECD workshop. This paper updates those reviews and attempts to further clarify the issues involved in the development and use of EEMs. Although there is some overlap, this paper does not repeat those reviews and the reader is referred to the previous reviews for a more complete historical perspective, and for treatment of additional extrapolation issues.
Solitary waves in a two-dimensional nonlinear Dirac equation: from discrete to continuum
Cuevas-Maraver, J.; Kevrekidis, P. G.; Aceves, A. B.; Saxena, Avadh
2017-12-01
In the present work, we explore a nonlinear Dirac equation motivated as the continuum limit of a binary waveguide array model. We approach the problem both from a near-continuum perspective as well as from a highly discrete one. Starting from the former, we see that the continuum Dirac solitons can be continued for all values of the discretization (coupling) parameter, down to the uncoupled (so-called anti-continuum) limit where they result in a 9-site configuration. We also consider configurations with 1- or 2-sites at the anti-continuum limit and continue them to large couplings, finding that they also persist. For all the obtained solutions, we examine not only the existence, but also the spectral stability through a linearization analysis and finally consider prototypical examples of the dynamics for a selected number of cases for which the solutions are found to be unstable.
Advanced methods of continuum mechanics for materials and structures
Aßmus, Marcus
2016-01-01
This volume presents a collection of contributions on advanced approaches of continuum mechanics, which were written to celebrate the 60th birthday of Prof. Holm Altenbach. The contributions are on topics related to the theoretical foundations for the analysis of rods, shells and three-dimensional solids, formulation of constitutive models for advanced materials, as well as development of new approaches to the modeling of damage and fractures.
Babakhani, Peyman; Bridge, Jonathan; Doong, Ruey-an; Phenrat, Tanapon
2017-01-01
Environmental applications of nanoparticles (NP) increasingly result in widespread NP distribution within porous media where they are subject to various concurrent transport mechanisms including irreversible deposition, attachment/detachment (equilibrium or kinetic), agglomeration, physical straining, site-blocking, ripening, and size exclusion. Fundamental research in NP transport is typically conducted at small scale, and theoretical mechanistic modeling of particle transport in porous medi...
Robertson, James M; Prince, Melissa A; Achua, Justin K; Carpenter, Russ E; Arendt, David H; Smith, Justin P; Summers, Torrie L; Summers, Tangi R; Summers, Cliff H
2015-07-01
By creating the Visible Burrow System (VBS) Bob Blanchard found a way to study the interaction of genetics, physiology, environment, and adaptive significance in a model with broad validity. The VBS changed the way we think about anxiety and affective disorders by allowing the mechanisms which control them to be observed in a dynamic setting. Critically, Blanchard used the VBS and other models to show how behavioral systems like defense are dependent upon context and behavioral elements unique to the individual. Inspired by the VBS, we developed a Stress Alternatives Model (SAM) to further explore the multifaceted dynamics of the stress response with a dichotomous choice condition. Like the VBS, the SAM is a naturalistic model built upon risk assessment and defensive behavior, but with a choice of response: escape or submission to a large conspecific aggressor. The anxiety of novelty during the first escape must be weighed against fear of the aggressor, and a decision must be made. Both outcomes are adaptively significant, evidenced by a 50/50 split in outcome across several study systems. By manipulating the variables of the SAM, we show that a gradient of anxiety exists that spans the contextual settings of escaping an open field, escaping from aggression, and submitting to aggression. These findings correspond with increasing levels of corticosterone and increasing levels of NPS and BDNF in the central amygdala as the context changes.Whereas some anxiolytics were able to reduce the latency to escape for some animals, only with the potent anxiolytic drug antalarmin (CRF1R-blocker) and the anxiogenic drug yohimbine (α2 antagonist) were we able to reverse the outcome for a substantial proportion of individuals. Our findings promote a novel method for modeling anxiety, offering a distinction between low-and-high levels, and accounting for individual variability. The translational value of the VBS is immeasurable, and it guided us and many other researchers to seek
Continuum Lowering -- A New Perspective
Crowley, B J B
2013-01-01
What is meant by continuum lowering and ionisation potential depression (IPD) in a Coulomb system depends very much upon what question is being asked and whether it relates to equilibrium (equation-of-state) phenomena or non-equilibrium dynamical processes like photoionisation. It is shown that these scenarios are characterised by different values of the IPD. In the former, the ionisation potential of an atom embedded in matter is the difference in the free energy of the many-body system between states of thermodynamic equilibrium differing by the ionisation state of just one atom. Typically, this energy is less than that required to ionise the same atom in vacuo. Probably, the best known example of the IPD determined this way is that given by Stewart and Pyatt (SP). However, it is a common misconception that this formula should apply to the energy of a photon causing photoionisation - a local adiabatic process that occurs on timescales far too short to allow the final state to come into equilibrium, and addi...
Modeling of Strain Effects in Multi-component Semiconductors
Arjmand, Mehrdad
Strain affects the properties of crystalline material by changing the atomic symmetry. Controlling the strain in semiconductors helps to tune properties of material and design new material. For instance, strained semiconductor heterostructures have improved the efficiency of traditional solar cells remarkably. Another example of strain application is in electronic devices. Strained heterostructure nanowires provide a better control on electronic properties of gates used in transistors. Gate-all-around nanowires are promising candidates to power microprocessors in future. Strain is also used to make quantum dot structures from semiconductors. These quantum dots are used in quantum computing, diode lasers and sensors. Once the stored strain in a structure reaches a critical limit, it relaxes by triggering different phenomena in the structure. For instance, strain causes morphology change, plastic deformation, phase separation and intermixing, fracture, buckling, bulging and peeling. In order to use these strained structures for design purposes, it is critical to understand these different relaxation phenomena and be able to control them. Modeling provides a powerful framework to understand different relaxation mechanisms and provide guidance to control these strain induced phenomena. In this thesis, I have developed a continuum based model called "phase field" to study morphology change, plastic deformation and phase separation in multi-component semiconductors during growth and annealing processes. The advantage of phase field approach compared to some other modeling techniques is that it includes the effects of both thermodynamics and kinetics. Also, I have developed a continuum based elasto-plasticity model to study the effects of plastic relaxation in semiconductor nanowires. This model can particularly be useful for piezoelectric and surface stability analysis of nanowires.
Continuum mechanics of single-substance bodies
Eringen, A Cemal
1975-01-01
Continuum Physics, Volume II: Continuum Mechanics of Single-Substance Bodies discusses the continuum mechanics of bodies constituted by a single substance, providing a thorough and precise presentation of exact theories that have evolved during the past years. This book consists of three parts-basic principles, constitutive equations for simple materials, and methods of solution. Part I of this publication is devoted to a discussion of basic principles irrespective of material geometry and constitution that are valid for all kinds of substances, including composites. The geometrical notions, k
Thapa, Bishnu; Schlegel, H Bernhard
2016-07-21
The pKa's of substituted thiols are important for understanding their properties and reactivities in applications in chemistry, biochemistry, and material chemistry. For a collection of 175 different density functionals and the SMD implicit solvation model, the average errors in the calculated pKa's of methanethiol and ethanethiol are almost 10 pKa units higher than for imidazole. A test set of 45 substituted thiols with pKa's ranging from 4 to 12 has been used to assess the performance of 8 functionals with 3 different basis sets. As expected, the basis set needs to include polarization functions on the hydrogens and diffuse functions on the heavy atoms. Solvent cavity scaling was ineffective in correcting the errors in the calculated pKa's. Inclusion of an explicit water molecule that is hydrogen bonded with the H of the thiol group (in neutral) or S(-) (in thiolates) lowers error by an average of 3.5 pKa units. With one explicit water and the SMD solvation model, pKa's calculated with the M06-2X, PBEPBE, BP86, and LC-BLYP functionals are found to deviate from the experimental values by about 1.5-2.0 pKa units whereas pKa's with the B3LYP, ωB97XD and PBEVWN5 functionals are still in error by more than 3 pKa units. The inclusion of three explicit water molecules lowers the calculated pKa further by about 4.5 pKa units. With the B3LYP and ωB97XD functionals, the calculated pKa's are within one unit of the experimental values whereas most other functionals used in this study underestimate the pKa's. This study shows that the ωB97XD functional with the 6-31+G(d,p) and 6-311++G(d,p) basis sets, and the SMD solvation model with three explicit water molecules hydrogen bonded to the sulfur produces the best result for the test set (average error -0.11 ± 0.50 and +0.15 ± 0.58, respectively). The B3LYP functional also performs well (average error -1.11 ± 0.82 and -0.78 ± 0.79, respectively).
Zeng, Yayun; Wang, Jun; Xu, Kaixuan
2017-04-01
A new financial agent-based time series model is developed and investigated by multiscale-continuum percolation system, which can be viewed as an extended version of continuum percolation system. In this financial model, for different parameters of proportion and density, two Poisson point processes (where the radii of points represent the ability of receiving or transmitting information among investors) are applied to model a random stock price process, in an attempt to investigate the fluctuation dynamics of the financial market. To validate its effectiveness and rationality, we compare the statistical behaviors and the multifractal behaviors of the simulated data derived from the proposed model with those of the real stock markets. Further, the multiscale sample entropy analysis is employed to study the complexity of the returns, and the cross-sample entropy analysis is applied to measure the degree of asynchrony of return autocorrelation time series. The empirical results indicate that the proposed financial model can simulate and reproduce some significant characteristics of the real stock markets to a certain extent.
Antieigenvalue analysis for continuum mechanics, economics, and number theory
Directory of Open Access Journals (Sweden)
Gustafson Karl
2016-01-01
Full Text Available My recent book Antieigenvalue Analysis, World-Scientific, 2012, presented the theory of antieigenvalues from its inception in 1966 up to 2010, and its applications within those forty-five years to Numerical Analysis, Wavelets, Statistics, Quantum Mechanics, Finance, and Optimization. Here I am able to offer three further areas of application: Continuum Mechanics, Economics, and Number Theory. In particular, the critical angle of repose in a continuum model of granular materials is shown to be exactly my matrix maximum turning angle of the stress tensor of the material. The important Sharpe ratio of the Capital Asset Pricing Model is now seen in terms of my antieigenvalue theory. Euclid’s Formula for Pythagorean triples becomes a special case of my operator trigonometry.
Multigrid treatment of implicit continuum diffusion
Francisquez, Manaure; Zhu, Ben; Rogers, Barrett
2017-10-01
Implicit treatment of diffusive terms of various differential orders common in continuum mechanics modeling, such as computational fluid dynamics, is investigated with spectral and multigrid algorithms in non-periodic 2D domains. In doubly periodic time dependent problems these terms can be efficiently and implicitly handled by spectral methods, but in non-periodic systems solved with distributed memory parallel computing and 2D domain decomposition, this efficiency is lost for large numbers of processors. We built and present here a multigrid algorithm for these types of problems which outperforms a spectral solution that employs the highly optimized FFTW library. This multigrid algorithm is not only suitable for high performance computing but may also be able to efficiently treat implicit diffusion of arbitrary order by introducing auxiliary equations of lower order. We test these solvers for fourth and sixth order diffusion with idealized harmonic test functions as well as a turbulent 2D magnetohydrodynamic simulation. It is also shown that an anisotropic operator without cross-terms can improve model accuracy and speed, and we examine the impact that the various diffusion operators have on the energy, the enstrophy, and the qualitative aspect of a simulation. This work was supported by DOE-SC-0010508. This research used resources of the National Energy Research Scientific Computing Center (NERSC).
Remarks on meson loop effects on quark models
Energy Technology Data Exchange (ETDEWEB)
Hammer, I.K.; Hanhart, C. [Institut fuer Kernphysik and Juelich Center for Hadron Physics, Forschungszentrum Juelich, Institute for Advanced Simulation, Juelich (Germany); Nefediev, A.V. [Institute for Theoretical and Experimental Physics, Moscow (Russian Federation); National Research Nuclear University MEPhI, Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region (Russian Federation)
2016-11-15
We investigate the effect of meson loops on the spectrum of quark states. We demonstrate that in general quark states do not tend to get very broad if their coupling to the continuum increases, but instead they decouple from the latter in the large coupling limit. We ascribe this effect to the essentially nonperturbative unitarization procedure involved. In the meantime, some quark resonances behave very differently and demonstrate collectivity in the sense that their pole trajectories span a wide, as compared to the level spacing, region therefore acquiring contributions from multiple bare poles rather than from the closest neighbors. While the actual calculations are done within particular, very simplified models, it is argued that the findings might well be general. (orig.)
Defining and testing a granular continuum element
Rycroft, Chris H.; Kamrin, Ken; Bazant, Martin Z.
2008-01-01
Continuum mechanics relies on the fundamental notion of a mesoscopic volume "element" in which properties averaged over discrete particles obey deterministic relationships. Recent work on granular materials suggests a continuum law may be inapplicable, revealing inhomogeneities at the particle level, such as force chains and slow cage breaking. Here, we analyze large-scale Discrete-Element Method (DEM) simulations of different granular flows and show that a "granular element" can indeed ...
Triantafyllidis, N.; Bardenhagen, S.
1996-11-01
Of interest here is the scale size effect on the stability of finitely strained, rate-independent solids with periodic microstructures. Using a multiple scales asymptotic technique, we express the critical load at the onset of the first instability and the corresponding eigenmode in terms of the scale size parameter ɛ. The zeroth order ɛ terms in these expansions depend on the standard (first order gradient) macroscopic moduli tensor, while all the higher order ɛ terms require the determination of higher order gradient macroscopic moduli. These macroscopic moduli, which are calculated by solving appropriate boundary value problems on the unit cell, relate the macroscopic (unit cell average) stress rate increment to the macroscopic displacement rate gradients. The proposed general theory is subsequently applied to the investigation of the failure surfaces in periodic solids of infinite extent. For these solids one can define in macroscopic strain space a microscopic (local) failure surface, which corresponds to the onset of the first bulking-type instability in the solid, and a macroscopic (global) failure surface, which corresponds to the onset of the first long wavelength instability in the solid. The determination of the macrofailure surface is considerably easier than the determination of the microfailure surface, for it requires the calculation of the standard macroscopic moduli tensor. In addition, the regions where the two surfaces coincide is of significant practical interest, for a macroscopic localized mode of deformation (e.g. in the form of a shear band or a kink band) appears in the post-bifurcation regime. The prediction of these coincidence zones is based on a necessary criterion that depends on the higher order gradient macroscopic moduli. A detailed example is given for the case of layered composites, in view of the possibility of obtaining closed form expressions for all the required macroscopic moduli and in view of the existence of an
Jamshidian, M.; Dehghani, A.; Talaei, M. S.; Rabczuk, T.
2018-01-01
A nanoscale gradient continuum theory along with molecular dynamics simulations are employed to investigate the size-dependent surface energy of nanoplates. Molecular dynamics simulations reveal that upon nanoplate thickness reduction, the redistribution of surface energy density along thickness direction causes the decrease of the surface energy of nanoplate free surfaces. Via introducing a calibration benchmark, the length scale model parameter of the gradient continuum theory is methodically determined. The calibrated continuum theory is shown to well predict the size-dependent surface energy and the associated redistribution of surface energy density within nanoplates.
Water Continuum Absorption in the Infrared and Millimeter Spectral Regions.
Ma, Qiancheng
1990-01-01
The absorption coefficient due to the water continuum is calculated both in the high-frequency (infrared) wing and in the low-frequency (millimeter) wing of the pure rotational band. The statistical theory proposed by Rosenkranz to calculate the continuum absorption in the high-frequency wing is reviewed and extended. In this review, we discuss specifically the validity and the limitation of the approximations made by Rosenkranz. We then discuss several extensions to his theory, including increasing the number of rotational states used to calculate the band-average relaxation parameter, correcting the normalization factor, and eliminating the "boxcar approximation." These improvements allow us to eliminate some inconsistencies in the original formulation of Rosenkranz while obtaining substantially the same final results. As a consequence, we confirm his conclusions about the origin, magnitude, and temperature-dependence of the water continuum absorption in the high-frequency wing of the pure rotational band. A new theory is developed to calculate the continuum in the low-frequency wing, i.e., in the millimeter spectral region. This theory is based on a generalization of Fano's theory in which the spectral density is calculated for a system consisting of a pair of water molecules. The internal states are written in terms of the line space of the system, and the resolvent operator is obtained using the Lanczos algorithm. For the interaction between two water molecules, we include only the leading dipole-dipole anisotropic potential and model the isotropic interaction by a Lennard-Jones potential. Using reasonable values for the two Lennard-Jones potential parameters, and the known rotational constants and permanent dipole moment of a water molecule, we calculate the absorption coefficient for frequencies up to 450 GHz for temperatures between 282 and 315 K. Without any free parameters, the present results are in good agreement with an empirical model for the water
Sherry, Annette C.
1998-01-01
This evaluative case study examines the learning experiences of graduate students studying effective multimedia authoring. Continuum-based instructional design, behaviorism, cognitivism, constructivism, collaboration, the role of a matrix, transfer of training, and qualitative and quantitative results are discussed. (LRW)
Analysis of Thermo-Diffusive Cellular Instabilities in Continuum Combustion Fronts
Azizi, Hossein; Provatas, Nikolas
2016-01-01
We explore numerically the morphological patterns of thermo-diffusive instabilities in combustion fronts with a continuum fuel source, within a range of Lewis numbers and ignition temperatures, focusing on the cellular regime. For this purpose, we generalize the model of Brailovsky et al. to include distinct process kinetics and reactant heterogeneity. The generalized model is derived analytically and validated with other established models in the limit of infinite Lewis number for zero-order and first-order kinetics. Cellular and dendritic instabilities are found at low Lewis numbers thanks to a dynamic adaptive mesh refinement technique that reduces finite size effects, which can affect or even preclude the emergence of these patterns. This technique also allows achieving very large computational domains, enabling the study of system-size effects. Our numerical linear stability analysis is consistent with the analytical results of Brailovsky et al. The distinct types of dynamics found in the vicinity of the...
Nitrogen-induced absorption of oxygen in the Herzberg continuum
Shardanand, MR.
1977-01-01
Total absorption of O2 induced by collisions with N2 has been measured at room temperature in the Hersberg continuum using a one meter normal incidence grating monochromator. The enhanced absorption is ascribed to the formation of O2-O2 and O2-N2 dimers. The interaction constants for these dimers are determined and utilized to investigate their effect on the absorption of solar radiation in the stratosphere.
Continuum mechanics through the twentieth century a concise historical perspective
Maugin, Gerard A
2013-01-01
This overview of the development of continuum mechanics throughout the twentieth century is unique and ambitious. Utilizing a historical perspective, it combines an exposition on the technical progress made in the field and a marked interest in the role played by remarkable individuals and scientific schools and institutions on a rapidly evolving social background. It underlines the newly raised technical questions and their answers, and the ongoing reflections on the bases of continuum mechanics associated, or in competition, with other branches of the physical sciences, including thermodynamics. The emphasis is placed on the development of a more realistic modeling of deformable solids and the exploitation of new mathematical tools. The book presents a balanced appraisal of advances made in various parts of the world. The author contributes his technical expertise, personal recollections, and international experience to this general overview, which is very informative albeit concise.
PCE: web tools to compute protein continuum electrostatics
Miteva, Maria A.; Tufféry, Pierre; Villoutreix, Bruno O.
2005-01-01
PCE (protein continuum electrostatics) is an online service for protein electrostatic computations presently based on the MEAD (macroscopic electrostatics with atomic detail) package initially developed by D. Bashford [(2004) Front Biosci., 9, 1082–1099]. This computer method uses a macroscopic electrostatic model for the calculation of protein electrostatic properties, such as pKa values of titratable groups and electrostatic potentials. The MEAD package generates electrostatic energies via finite difference solution to the Poisson–Boltzmann equation. Users submit a PDB file and PCE returns potentials and pKa values as well as color (static or animated) figures displaying electrostatic potentials mapped on the molecular surface. This service is intended to facilitate electrostatics analyses of proteins and thereby broaden the accessibility to continuum electrostatics to the biological community. PCE can be accessed at . PMID:15980492
The continuum of spreading depolarizations in acute cortical lesion development
DEFF Research Database (Denmark)
Hartings, Jed A; Shuttleworth, C William; Kirov, Sergei A
2017-01-01
A modern understanding of how cerebral cortical lesions develop after acute brain injury is based on Aristides Leão's historic discoveries of spreading depression and asphyxial/anoxic depolarization. Treated as separate entities for decades, we now appreciate that these events define a continuum....... The causal role of these waves in lesion development has been proven by real-time monitoring of electrophysiology, blood flow, and cytotoxic edema. The spreading depolarization continuum further applies to other models of acute cortical lesions, suggesting that it is a universal principle of cortical lesion...... development. These pathophysiologic concepts establish a working hypothesis for translation to human disease, where complex patterns of depolarizations are observed in acute brain injury and appear to mediate and signal ongoing secondary damage....
Formation of the thermal infrared continuum in solar flares
Simões, Paulo J. A.; Kerr, Graham S.; Fletcher, Lyndsay; Hudson, Hugh S.; Giménez de Castro, C. Guillermo; Penn, Matt
2017-09-01
Aims: Observations of the Sun with the Atacama Large Millimeter Array have now started, and the thermal infrared will regularly be accessible from the NSF's Daniel K. Inouye Solar Telescope. Motivated by the prospect of these new data, and by recent flare observations in the mid infrared, we set out here to model and understand the source of the infrared continuum in flares, and to explore its diagnostic capability for the physical conditions in the flare atmosphere. Methods: We use the one-dimensional (1D) radiation hydrodynamics code RADYN to calculate mid-infrared continuum emission from model atmospheres undergoing sudden deposition of energy by non-thermal electrons. Results: We identify and characterise the main continuum thermal emission processes relevant to flare intensity enhancement in the mid- to far-infrared (2-200 μm) spectral range as free-free emission on neutrals and ions. We find that the infrared intensity evolution tracks the energy input to within a second, albeit with a lingering intensity enhancement, and provides a very direct indication of the evolution of the atmospheric ionisation. The prediction of highly impulsive emission means that, on these timescales, the atmospheric hydrodynamics need not be considered in analysing the mid-IR signatures.
How geographical information systems analysis influences the continuum of patient care.
Pliskie, Jennifer; Wallenfang, Laura
2014-01-01
As the vast repository of data about millions of patients grows, the analysis of this information is changing the provider-patient relationship and influencing the continuum of care for broad swaths of the population. At the same time, while population health management moves from a volume-based model to a value-based one and additional patients seek care due to healthcare reform, hospitals and healthcare networks are evaluating their business models and searching for new revenue streams. Utilizing geographical information systems to model and analyze large amounts of data is helping organizations better understand the characteristics of their patient population, demographic and socioeconomic trends, and shifts in the utilization of healthcare. In turn, organizations can more effectively conduct service line planning, strategic business plans, market growth strategies, and human resource planning. Healthcare organizations that use GIS modeling can set themselves apart by making more informed and objective business strategy decisions.
Tarasov, Vasily E.
2014-01-01
Fractional diffusion equations for three-dimensional lattice models based on fractional-order differences of the Grünwald-Letnikov type are suggested. These lattice fractional diffusion equations contain difference operators that describe long-range jumps from one lattice site to another. In continuum limit, the suggested lattice diffusion equations with noninteger order differences give the diffusion equations with the Grünwald-Letnikov fractional derivatives for continuum. We propose a cons...
Linkages to Survival : : An Examination of the Reproductive and Maternal Health Continuum of Care
McDougal, Lotus Padma
2014-01-01
Background : Each year, an estimated 287,000 women and 3 million newborns in low and middle income countries die of largely preventable causes. Global organizations have adopted a continuum of care model to mitigate these deaths, in which health interventions are conceptualized as a continuous stream of services. This approach remains untested in practice, however. This research aims to explore utilization and linkages within the reproductive and maternal health continuum of care (RMH CoC), a...
Prioritizing partners across the continuum.
Maly, Mary Beth; Lawrence, Susan; Jordan, M Kim; Davies, William J; Weiss, Michael J; Deitrick, Lynn; Salas-Lopez, Debbie
2012-11-01
With the advent of accountable care organizations, bundled payments, value-based purchasing, and penalties for preventable hospital readmission, tight connections and collaboration across the care continuum will become critical to achieve successful patient outcomes and to reduce the cost of care delivery. Lehigh Valley Health Network (LVHN), the largest provider of health services in eastern Pennsylvania, set out on a journey to build collaborative relationships with skilled nursing facilities (SNFs) in their eastern Pennsylvania community. LVHN desired SNF partners with mutual interests in improving quality of care and lowering costs of delivery where possible. Recognizing that not all SNFs are alike, LVHN developed a Collaborative Partner Prioritization Tool to assess and prioritize skilled nursing facilities in an effort to determine those that would make the best collaborators. SNFs were reviewed based on their volume of mutual patients, quality of care delivery, and their perceived willingness to align with LVHN. Six variables were used to assess these facilities, including (1) patient discharge destination volume by SNF; (2) 30-day all-cause readmission rate to an LVHN hospital; (3) Medicare's Nursing Home Compare 5-Star Overall Rating; (4) the health network affiliation of the SNF's medical director; (5) the level of LVHN-employed or -affiliated physician presence at the SNF; and (6) the SNF's current participation in LVHN-sponsored programs and meetings. Through use of the Collaborative Partner Prioritization Tool, it was discovered that roughly 70% of LVHN patients who required skilled nursing care following their inpatient stay received care at 1 of 20 SNFs. Of these, 5 facilities performed well on the 6-variable assessment, deeming them the "Tier 1 Facilities" to initially focus collaborative efforts. LVHN has strategically deployed physician resources and has increased physician presence at these "Tier 1 SNFs." These facilities have also gained remote
Floris, F.; Filippi, Claudia; Amovilli, C.
2012-01-01
We present density functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the glutamic acid and glutamate ion in vacuo and in various dielectric continuum media within the polarizable continuum model (PCM). In DFT, we employ the integral equation formalism variant of PCM while, in
Topology and layout optimization of discrete and continuum structures
Bendsoe, Martin P.; Kikuchi, Noboru
1993-01-01
The basic features of the ground structure method for truss structure an continuum problems are described. Problems with a large number of potential structural elements are considered using the compliance of the structure as the objective function. The design problem is the minimization of compliance for a given structural weight, and the design variables for truss problems are the cross-sectional areas of the individual truss members, while for continuum problems they are the variable densities of material in each of the elements of the FEM discretization. It is shown how homogenization theory can be applied to provide a relation between material density and the effective material properties of a periodic medium with a known microstructure of material and voids.
Eichinger, John
2005-01-01
Models are crucial to science teaching and learning, yet they can create unforeseen and overlooked challenges for students and teachers. For example, consider the time-tested clay volcano that relies on a vinegar and-baking-soda mixture for its "eruption." Based on a classroom demonstration of that geologic model, elementary students may interpret…
Hyperbolic conservation laws in continuum physics
Dafermos, Constantine M
2016-01-01
This is a masterly exposition and an encyclopedic presentation of the theory of hyperbolic conservation laws. It illustrates the essential role of continuum thermodynamics in providing motivation and direction for the development of the mathematical theory while also serving as the principal source of applications. The reader is expected to have a certain mathematical sophistication and to be familiar with (at least) the rudiments of analysis and the qualitative theory of partial differential equations, whereas prior exposure to continuum physics is not required. The target group of readers would consist of (a) experts in the mathematical theory of hyperbolic systems of conservation laws who wish to learn about the connection with classical physics; (b) specialists in continuum mechanics who may need analytical tools; (c) experts in numerical analysis who wish to learn the underlying mathematical theory; and (d) analysts and graduate students who seek introduction to the theory of hyperbolic systems of conser...
Continuum mechanics concise theory and problems
Chadwick, P
1998-01-01
Written in response to the dearth of practical and meaningful textbooks in the field of fundamental continuum mechanics, this comprehensive treatment offers students and instructors an immensely useful tool. Its 115 solved problems and exercises not only provide essential practice but also systematically advance the understanding of vector and tensor theory, basic kinematics, balance laws, field equations, jump conditions, and constitutive equations.Readers follow clear, formally precise steps through the central ideas of classical and modern continuum mechanics, expressed in a common, effici
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.
Lessons in redesigning a quality program across the continuum.
Brown, Diane Storer; Church, Lauri; Heywood, Terry; Hills, John F; McCarthy, Sarah; Serway, Cindy
2003-01-01
The Kaiser Permanente North East Bay service area redesigned its quality program beginning in 1995, to better mirror how care was provided across the continuum. The old model had evolved over time, was based on departmental structure, and did not focus on all patient populations. The purpose of this article is to describe the redesign process, the quality model implemented, and future directions, with the hope that the lessons learned will provide other healthcare quality professionals some of the knowledge needed and, perhaps, the courage to "design" their quality programs.
Effective temperature in nonequilibrium state with heat flux using discrete variable model
Sobolev, S. L.
2017-09-01
The effective temperature, which acts as a criterion for thermalization in systems with heat flux, has been introduced on the bases of a relatively simple discrete variable model (DVM). The DVM is inherently nonlocal and can be used to describe multi-length and -time scale heat conduction including low-dimensional and sub-continuum regimes. Under far from equilibrium conditions when the heat flux tends to its maximum possible value, the effective temperature and the corresponding nonequilibrium entropy go to zero, which points to a possible generalization of the third law in nonequilibrium situations.
The Aqueous Solvation of Water A Comparison of Continuum Methods with Molecular Dynamics
Rick, S W; Rick, Steven W.
1994-01-01
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as a dielectric continuum. This model is analyzed by numerically solving the Poisson equation using the DelPhi program. The resulting solvation properties depend sensitively on the shape and size of the cavity. In the second method, the solvent and solute molecules are treated explicitly in molecular dynamics simulations using Ewald boundary conditions. We find a 2 kcal/mole difference in solvation free energies predicted by these two methods when standard cavity radii are used. In addition, dielectric continuum theory assumes that the solvent reacts solely by realigning its electric moments linearly with the strength of the solute's electric field; the results of the molecular simulation show important non-linear effects. Non-linear solvent effects are generally of two types: dielectric saturation, due to solvent-s...
Carraccio, Carol; Englander, Robert; Gilhooly, Joseph; Mink, Richard; Hofkosh, Dena; Barone, Michael A; Holmboe, Eric S
2017-03-01
The transition to competency-based medical education (CBME) and adoption of the foundational domains of competence by the Accreditation Council for Graduate Medical Education, Association of American Medical Colleges (AAMC), and American Board of Medical Specialties' certification and maintenance of certification (MOC) programs provided an unprecedented opportunity for the pediatrics community to create a model of learning and assessment across the continuum. Two frameworks for assessment in CBME have been promoted: (1) entrustable professional activities (EPAs) and (2) milestones that define a developmental trajectory for individual competencies. EPAs are observable and measureable units of work that can be mapped to competencies and milestones critical to performing them safely and effectively.The pediatrics community integrated the two frameworks to create a potential pathway of learning and assessment across the continuum from undergraduate medical education (UME) to graduate medical education (GME) and from GME to practice. The authors briefly describe the evolution of the Pediatrics Milestone Project and the process for identifying EPAs for the specialty and subspecialties of pediatrics. The method of integrating EPAs with competencies and milestones through a mapping process is discussed, and an example is provided. The authors illustrate the alignment of the AAMC's Core EPAs for Entering Residency with the general pediatrics EPAs and, in turn, the alignment of the latter with the subspecialty EPAs, thus helping build the bridge between UME and GME. The authors propose how assessment in GME, based on EPAs and milestones, can guide MOC to complete the bridge across the education continuum.
Thallmair, Sebastian; Kowalewski, Markus; Zauleck, Julius P P; Roos, Matthias K; de Vivie-Riedle, Regina
2014-10-16
In every day chemistry, solvents are used to influence the outcome of chemical synthesis. Electrostatic effects stabilize polar configurations during the reaction and in addition dynamic solvent effects can emerge. How the dynamic effects intervene on the ultrafast time scale is in the focus of this theoretical study. We selected the photoinduced bond cleavage of Ph2CH-PPh3(+) for which the electrostatic interactions are negligible. Elaborate ultrafast pump-probe studies already exist and serve as a reference. We compared quantum dynamical simulations with and without environment and noticed the necessity to model the influence of the solvent cage on the reactive motions of the solute. The frictional force induced by the dynamic viscosity of the solvent is implemented in the quantum mechanical formalism with a newly developed approach called the dynamic continuum ansatz. Only when the environment is included are the experimentally observed products reproduced on the subpicosecond time scale.
Continuum percolation of isotropically oriented circular cylinders
Sangare, D.; Adler, P. M.
2009-05-01
The continuum percolation of circular cylinders has been studied for various values of the aspect ratio b' . The percolation threshold is shown to have a maximum for b'≈2 when the cylinder length is equal to its diameter. Other quantities such as the average intersection volume and the porosity also possess a maximum for this value.
Questioning the continuum: specialization in rock climbing
Sean Nelb; Rudy M. Schuster
2008-01-01
Recreation specialization was originally conceived as a behavioral continuum ranging from general to more particular behaviors within an activity. It was assumed that an individual progressed from one subactivity to another in a hierarchical order. In recent years the practicality of such ordering has come under doubt; it may be possible to specialize in individual...
Whole Language in Perspective: A Teacher's Continuum.
Christensen, K. Eleanor
Whole language represents only one of many good concepts about teaching reading to children, but it is not for everybody. Because whole language is a philosophy rather than a specific method, educational practitioners can incorporate different aspects of this philosophy to different degrees. If teachers think of a continuum of theoretical bases…
Design of an environmentally interactive continuum manipulator
Bakker, D.L.; Matsuura, D.; Takeda, Y; Herder, J.L.; Chang, S.H.
2015-01-01
Continuum manipulators are high degree of freedom structures that can use their increased degrees of freedom to navigate through an environment with obstacles. This type of manipulator is underactuated, which make them promising for adapting to their environments. However, current research is mainly
Parental Involvement to Parental Engagement: A Continuum
Goodall, Janet; Montgomery, Caroline
2014-01-01
Based on the literature of the field, this article traces a continuum between parental involvement with schools, and parental engagement with children's learning. The article seeks to shed light on an area of confusion; previous research has shown that different stakeholder groups understand "parental engagement" in different ways.…
Barros, Ariane Isis; Victor de Babos, Diego; Ferreira, Edilene Cristina; Gomes Neto, José Anchieta
2016-12-01
Different precursors were evaluated for the generation of reference spectra and correction of the background caused by SiO molecules in the determination of Sb in facial cosmetics by high-resolution continuum source graphite furnace atomic absorption spectrometry employing direct solid sample analysis. Zeolite and mica were the most effective precursors for background correction during Sb determination using the 217.581nm and 231.147nm lines. Full 2 3 factorial design and central composite design were used to optimize the atomizer temperature program. The optimum pyrolysis and atomization temperatures were 1500 and 2100°C, respectively. A Pd(NO 3 ) 2 /Mg(NO 3 ) 2 mixture was employed as the chemical modifier, and calibration was performed at 217.581nm with aqueous standards containing Sb in the range 0.5-2.25ng, resulting in a correlation coefficient of 0.9995 and a slope of 0.1548s ng -1 . The sample mass was in the range 0.15-0.25mg. The accuracy of the method was determined by analysis of Montana Soil (II) certified reference material, together with addition/recovery tests. The Sb concentration found was in agreement with the certified value, at a 95% confidence level (paired t-test). Recoveries of Sb added to the samples were in the range 82-108%. The limit of quantification was 0.9mgkg -1 and the relative standard deviation (n=3) ranged from 0.5% to 7.1%. From thirteen analyzed samples, Sb was not detected in ten samples (blush, eye shadow and compact powder); three samples (two blush and one eye shadow) presented Sb concentration in the 9.1-14.5mgkg -1 range. Copyright © 2016 Elsevier B.V. All rights reserved.
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.
Substance abuse prevention: the role of the school nurse across the continuum of care.
Patestos, Chrysanthe; Patterson, Kristen; Fitzsimons, Virginia
2014-11-01
As a health care provider, health educator, and school/family/community liaison, the school nurse is in a unique position to act as a change agent for youth substance abuse prevention. This article discusses the roles of the school nurse as they apply to the prevention of substance abuse among school-age children, across a continuum of care model first introduced by the Institute of Medicine (IOM) in 1994. Through careful assessment, identification of substance abuse risk factors, and promoting the enhancement of protective factors of students, both in and out of the school setting, the school nurse can play a vital role in the prevention of substance abuse. Existing tools, including the IOM Mental Health Intervention Spectrum Model, can be easily adapted to nursing practice and may prove helpful in assisting school nurses in the evaluation and implementation of effective prevention interventions in the school setting.
Topology Optimization of Continuum Structures with Local Stress Constraints
DEFF Research Database (Denmark)
Duysinx, Pierre; Bendsøe, Martin P
1997-01-01
materials. Then, an empirical model is proposed for the power law materials (also called SIMP materials). In a second part, solution aspects of topology problems are considered. To deal with the so-called 'singularity' phenomenon of stress constraints in topology design, an $\\epsilon$ constraint relaxation......We introduce an extension of current technologies for topology optimization of continuum structures which allows for treating local stress criteria. We first consider relevant stress criteria for porous composite materials, initially by studying the stress states of the so-called rank~2 layered...
Psychostimulants and cognition: a continuum of behavioral and cognitive activation.
Wood, Suzanne; Sage, Jennifer R; Shuman, Tristan; Anagnostaras, Stephan G
2014-01-01
Psychostimulants such as cocaine have been used as performance enhancers throughout recorded history. Although psychostimulants are commonly prescribed to improve attention and cognition, a great deal of literature has described their ability to induce cognitive deficits, as well as addiction. How can a single drug class be known to produce both cognitive enhancement and impairment? Properties of the particular stimulant drug itself and individual differences between users have both been suggested to dictate the outcome of stimulant use. A more parsimonious alternative, which we endorse, is that dose is the critical determining factor in cognitive effects of stimulant drugs. Herein, we review several popular stimulants (cocaine, amphetamine, methylphenidate, modafinil, and caffeine), outlining their history of use, mechanism of action, and use and abuse today. One common graphic depiction of the cognitive effects of psychostimulants is an inverted U-shaped dose-effect curve. Moderate arousal is beneficial to cognition, whereas too much activation leads to cognitive impairment. In parallel to this schematic, we propose a continuum of psychostimulant activation that covers the transition from one drug effect to another as stimulant intake is increased. Low doses of stimulants effect increased arousal, attention, and cognitive enhancement; moderate doses can lead to feelings of euphoria and power, as well as addiction and cognitive impairment; and very high doses lead to psychosis and circulatory collapse. This continuum helps account for the seemingly disparate effects of stimulant drugs, with the same drug being associated with cognitive enhancement and impairment.
Continuum damage and fracture mechanics
Öchsner, Andreas
2016-01-01
This textbook offers readers an introduction to damage and fracture mechanics, equipping them to grasp the basic ideas of the presented approaches to modeling in applied mechanics. In the first part, the book reviews and expands on the classical theory of elastic and elasto-plastic material behavior. A solid understanding of these two topics is the essential prerequisite to advancing to damage and fracture mechanics. Thus, the second part of this course provides an introduction to the treatment of damage and fractures in the context of applied mechanics. Wherever possible, the one-dimensional case is first introduced and then generalized in a following step. This departs somewhat from the more classical approach, where first the most general case is derived and then simplified to special cases. In general, the required mathematics background is kept to a minimum. Tutorials are included at the end of each chapter, presenting the major steps for the solution and offering valuable tips and tricks. The supplem...
Motion Compensation of Tendon-Sheath Driven Continuum Manipulator for Endoscopic Surgery
Directory of Open Access Journals (Sweden)
Lau K. C.
2015-01-01
Full Text Available Tendon-sheath actuation mechanism is widely used in surgical robot, especially in endoscopic surgery, due to its capable of providing remote force and action transmission through long and flexible channel. However, hysteresis, backlash, nonlinear friction are the drawbacks of this mechanism. Our surgical robot use continuum manipulator which is useful in endoscopic surgery, due to its flexible and simple structure. Unlike other literatures that focus on tendon-sheath compensation only, the continuum manipulator is also taken into application level analysis. A model based feedforward motion compensation for tendon-sheath driven continuum manipulator is presented. The model is validated by using optical tracking system to trace the distal end position. Experiment result shows that the proposed model reduces the position error less than 5%.
Obesity in the cardiovascular continuum.
Persic, Viktor
2013-05-01
A higher prevalence of coronary heart disease, cardiac and overall mortality is associated with obesity. The development of obesity appears in different adaptations in the morphology of cardiac structure and function. Obesity causes eccentric hypertrophy and changes in diastolic function of left ventricle. A systolic on diastolic heart dysfunction results from the breakdown of compensatory pace to raised wall stress and dilatation of chambers. Obesity does not possess primary cause and effect relationship with cardiovascular disease, such as LDL cholesterol. It is regarded as a means of facilitating factors such as hypertension, diabetes or cigarette smoking. Adipose tissue in this manner works as the hormone generating tissue, secreting various peptides and secondary messengers and inflammatory cytokines. Pharmacotherapy can be a useful component in the global fight against obesity. Besides repeating re-evaluations of weight loosing drug treatment with respect to efficiency or safety for continuous use, one must not underappreciate the pretreatment risk-assessments and expected benefits of treatment, along with impact on the patient's quality of life and motivation. Pharmacotherapy of obesity is reserved for obese people with body mass index (BMI) ≥ 30 kg/m2 but also in individuals with BMI 27 .0 and 29 .9 kg/m2 and obesity related comorbidities as obstructive sleep apnea, hypertension, dyslipidemias, diabetes and metabolic syndrome. Although connections between obesity and cardiovascular diseases (CVD) are acknowledged for over dozen of years, there is still a lack of scientific research into the field and it is a challenge for future studies.
Z Camelopardalis - Outburst P Cygni profiles and quiescent continuum
Szkody, P.; Mateo, M.
1986-01-01
The first orbital study of the C IV P Cygni profile in the dwarf nova Z Cam, a system of intermediate inclination. A modulation of the absorption equivalent width is apparent, with phases suggesting an effect from the mass-transfer stream. Over the outburst cycle, the strength of the P Cygni absorption and emission components is greater after outburst than during the standstill configuration, while the terminal velocities and central absorption wavelengths are similar. The continuum flux distributions during the decline from outburst and during quiescence are discussed.
The geometrical language of continuum mechanics
Epstein, Marcelo
2010-01-01
This book presents the fundamental concepts of modern differential geometry within the framework of continuum mechanics. It is divided into three parts of roughly equal length. The book opens with a motivational chapter to impress upon the reader that differential geometry is indeed the natural language of continuum mechanics or, better still, that the latter is a prime example of the application and materialization of the former. In the second part, the fundamental notions of differential geometry are presented with rigor using a writing style that is as informal as possible. Differentiable manifolds, tangent bundles, exterior derivatives, Lie derivatives, and Lie groups are illustrated in terms of their mechanical interpretations. The third part includes the theory of fiber bundles, G-structures, and groupoids, which are applicable to bodies with internal structure and to the description of material inhomogeneity. The abstract notions of differential geometry are thus illuminated by practical and intuitivel...
Continuum RPA calculation of escape widths
Energy Technology Data Exchange (ETDEWEB)
Vertse, T. (Inst. of Nuclear Research, Hungarian Academy of Sciences, Debrecen (Hungary)); Curutchet, P.; Liotta, R.J. (Manne Siegbahn Inst. of Physics, Stockholm (Sweden)); Bang, J. (Niels Bohr Inst., Copenhagen (Denmark)); Giai, N. van (Inst. de Physique Nucleaire, 91 - Orsay (France))
1991-07-25
Particle-hole partial decay widths are calculated within the continuum RPA exactly, i.e. without any further approximation, in a square well plus Coulomb potential and using a separable residual interaction. The results are compared with the ones obtained by making pole expansions of the single-particle Green functions (Berggren and Mittag-Leffler). It is found that the Berggren and Mittag-Leffler expansions give results in good agreement with the 'exact' ones. (orig.).
Quantum heat engine with continuum working medium
Li, S.; Wang, H.; Sun, Y. D.; Yi, X. X.
2006-01-01
We introduce a new quantum heat engine, in which the working medium is a quantum system with a discrete level and a continuum. Net work done by this engine is calculated and discussed. The results show that this quantum heat engine behaves like the two-level quantum heat engine in both the high-temperature and the low-temperature limits, but it operates differently in temperatures between them. The efficiency of this quantum heat engine is also presented and discussed.
Sensitivity filtering from a continuum mechanics perspective
DEFF Research Database (Denmark)
Sigmund, Ole; Maute, Kurt
2012-01-01
In topology optimization filtering is a popular approach for preventing numerical instabilities. This short note shows that the well-known sensitivity filtering technique, that prevents checkerboards and ensures mesh-independent designs in density-based topology optimization, is equivalent to min...... to minimizing compliance for nonlocal elasticity problems known from continuum mechanics. Hence, the note resolves the long-standing quest for finding an explanation and physical motivation for the sensitivity filter....
On the Continuum of Eating Disorders
Hawkins, Lana Lee Munro
2007-01-01
Theorists and researchers have long debated as to whether the differences between subthreshold levels of eating disturbances and diagnosable eating disorders are a difference of degree (the continuum hypothesis) or a difference of kind (the discontinuity hypothesis). The present study investigated the relationship between level of eating disordered behaviour and the psychopathology associated with, and thought by some to be prodromal factors in, the development of clinically diagnosable eatin...
Aspects of ground effect modeling.
Taraldsen, Gunnar; Jonasson, Hans
2011-01-01
A recently published one-parameter ground model based on Darcy's law is here generalized into a two-parameter model which depends on an effective flow resistivity and an effective layer depth. Extensive field measurements of the acoustic impedance of various ground types have been carried out for frequencies in the range from 200 Hz to 2.5 kHz. The model based on Darcy's law gives an improved fit to the measurements compared to the Delany-Bazley model. It is, in addition, argued on purely theoretical grounds that the suggested model is preferable. In contrast to the Delany-Bazley model it corresponds to a proper causal time-domain model. This is particularly relevant for extrapolation of the models to lower frequencies and for the recently developed harmonized methods intended for use in the implementation of the European Union directive on the assessment and management of environmental noise. The harmonized methods include frequencies down to the 25 Hz third octave band and have the Delany-Bazley ground impedance model as the default choice. The arguments presented here suggest that this default choice should be replaced by the more physically based model from the law of Darcy.
Lattice Boltzmann algorithm for continuum multicomponent flow
Halliday, I.; Hollis, A. P.; Care, C. M.
2007-08-01
We present a multicomponent lattice Boltzmann simulation for continuum fluid mechanics, paying particular attention to the component segregation part of the underlying algorithm. In the principal result of this paper, the dynamics of a component index, or phase field, is obtained for a segregation method after U. D’Ortona [Phys. Rev. E 51, 3718 (1995)], due to Latva-Kokko and Rothman [Phys. Rev. E 71 056702 (2005)]. The said dynamics accord with a simulation designed to address multicomponent flow in the continuum approximation and underwrite improved simulation performance in two main ways: (i) by reducing the interfacial microcurrent activity considerably and (ii) by facilitating simulational access to regimes of flow with a low capillary number and drop Reynolds number [I. Halliday, R. Law, C. M. Care, and A. Hollis, Phys. Rev. E 73, 056708 (2006)]. The component segregation method studied, used in conjunction with Lishchuk’s method [S. V. Lishchuk, C. M. Care, and I. Halliday, Phys. Rev. E 67, 036701 (2003)], produces an interface, which is distributed in terms of its component index; however, the hydrodynamic boundary conditions which emerge are shown to support the notion of a sharp, unstructured, continuum interface.
From discrete elements to continuum fields: Extension to bidisperse systems
Tunuguntla, Deepak R.; Thornton, Anthony R.; Weinhart, Thomas
2016-07-01
Micro-macro transition methods can be used to, both, calibrate and validate continuum models from discrete data obtained via experiments or simulations. These methods generate continuum fields such as density, momentum, stress, etc., from discrete data, i.e. positions, velocity, orientations and forces of individual elements. Performing this micro-macro transition step is especially challenging for non-uniform or dynamic situations. Here, we present a general method of performing this transition, but for simplicity we will restrict our attention to two-component scenarios. The mapping technique, presented here, is an extension to the micro-macro transition method, called coarse-graining, for unsteady two-component flows and can be easily extended to multi-component systems without any loss of generality. This novel method is advantageous; because, by construction the obtained macroscopic fields are consistent with the continuum equations of mass, momentum and energy balance. Additionally, boundary interaction forces can be taken into account in a self-consistent way and thus allow for the construction of continuous stress fields even within one element radius of the boundaries. Similarly, stress and drag forces can also be determined for individual constituents of a multi-component mixture, which is critical for several continuum applications, e.g. mixture theory-based segregation models. Moreover, the method does not require ensemble-averaging and thus can be efficiently exploited to investigate static, steady and time-dependent flows. The method presented in this paper is valid for any discrete data, e.g. particle simulations, molecular dynamics, experimental data, etc.; however, for the purpose of illustration we consider data generated from discrete particle simulations of bidisperse granular mixtures flowing over rough inclined channels. We show how to practically use our coarse-graining extension for both steady and unsteady flows using our open-source coarse
Quantum-continuum calculation of the surface states and electrical response of silicon in solution
Campbell, Quinn; Dabo, Ismaila
2017-05-01
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent continuum solvation (SCCS) approach to study these interfaces. In this model, a quantum description of the surface is incorporated into a continuum representation of the bending of the bands within the electrode. The model is applied to understand the electrical response of silicon electrodes in solution, providing microscopic insights into the low-voltage region, where surface states determine the electrification of the semiconductor electrode.
Block versus continuum deformation in the Western United States
King, G.; Oppenheimer, D.; Amelung, F.
1994-01-01
The relative role of block versus continuum deformation of continental lithosphere is a current subject of debate. Continuous deformation is suggested by distributed seismicity at continental plate margins and by cumulative seismic moment sums which yield slip estimates that are less than estimates from plate motion studies. In contrast, block models are favored by geologic studies of displacement in places like Asia. A problem in this debate is a lack of data from which unequivocal conclusions may be reached. In this paper we apply the techniques of study used in regions such as the Alpine-Himalayan belt to an area with a wealth of instrumental data-the Western United States. By comparing plate rates to seismic moment release rates and assuming a typical seismogenic layer thickness of 15 km it appears that since 1850 about 60% of the Pacific-North America motion across the plate boundary in California and Nevada has occurred seismically and 40% aseismically. The San Francisco Bay area shows similar partitioning between seismic and aseismic deformation, and it can be shown that within the seismogenic depth range aseismic deformation is concentrated near the surface and at depth. In some cases this deformation can be located on creeping surface faults, but elsewhere it is spread over a several kilometer wide zone adjacent to the fault. These superficial creeping deformation zones may be responsible for the palaeomagnetic rotations that have been ascribed elsewhere to the surface expression of continuum deformation in the lithosphere. Our results support the dominant role of non-continuum deformation processes with the implication that deformation localization by strain softening must occur in the lower crust and probably the upper mantle. Our conclusions apply only to the regions where the data are good, and even within the Western United States (i.e., the Basin and Range) deformation styles remain poorly resolved. Nonetheless, we maintain that block motion is the
Estimation of tomato leaf nitrogen content using continuum-removal spectroscopy analysis technique
Ding, Yongjun; Li, Minzan; Zheng, Lihua; Sun, Hong
2012-11-01
In quantitative analysis of spectral data, noises and background interference always degrades the accuracy of spectral feature extraction. Continuum-removal analysis enables the isolation of absorption features of interest, thus increasing the coefficients of determination and facilitating the identification of more sensible absorption features. The purpose of this study was to test continuum-removal methodology with Visual-NIR spectral data of tomato leaf. Through analyzing the correlation between continuum-removal spectrum and nitrogen content, 15 characteristics parameters reflected changing tendency of nitrogen content were chosen, which is at 335, 405, 500, 520, 540, 550, 560, 580, 620, 640, 683, 704, 720, 736 and 770 nm. Finally, the variance inflation analysis and stepwise regression method was used to develop the prediction model of the nitrogen content of tomato leaf. The result showed that the predicted model, which used the values of continuum-removal spectrum at 335 and 720nm as input variables, had high predictive ability, with R2 of 0.755. The root mean square errors of prediction using a leave-one-out cross validation method were 0.513. These results suggest that the continuum-removal spectroscopy analysis has better potential to diagnose tomato growth in greenhouse.
Measurements of continuum lowering in solid-density plasmas created from elements and compounds
Ciricosta, O.; Vinko, S. M.; Barbrel, B.; Rackstraw, D. S.; Preston, T. R.; Burian, T.; Chalupský, J.; Cho, B. I.; Chung, H.-K.; Dakovski, G. L.; Engelhorn, K.; Hájková, V.; Heimann, P.; Holmes, M.; Juha, L.; Krzywinski, J.; Lee, R. W.; Toleikis, S.; Turner, J. J.; Zastrau, U.; Wark, J. S.
2016-05-01
The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffected by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. The results have implications for the standard approaches to the equation of state calculations.
Measurements of continuum lowering in solid-density plasmas created from elements and compounds.
Ciricosta, O; Vinko, S M; Barbrel, B; Rackstraw, D S; Preston, T R; Burian, T; Chalupský, J; Cho, B I; Chung, H-K; Dakovski, G L; Engelhorn, K; Hájková, V; Heimann, P; Holmes, M; Juha, L; Krzywinski, J; Lee, R W; Toleikis, S; Turner, J J; Zastrau, U; Wark, J S
2016-05-23
The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffected by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. The results have implications for the standard approaches to the equation of state calculations.
Effective resolution in ocean models
Marchesiello, Patrick; Soufflet, Yves; Capet, Xavier; Jouanno, Julien; Lemarie, Florian
2014-05-01
The increase of model resolution naturally leads to the representation of a wider energy spectrum. As a result, in recent years, the understanding of oceanic submesoscale dynamics has significantly improved. Also, the ubiquity of upper ocean frontal dynamics driving a direct energy cascade is now acknowledged. In the forward cascade framework, numerical and physical closures are more consistent in principle, but dissipation in submesoscale models remains dominated by numerical constraints rather than physical ones. Therefore, effective resolution can be defined by its numerical dissipation range, which is a function of the model numerical filters (assuming that dispersive numerical modes are efficiently removed). The COMODO project gathers the whole French ocean modeling community in order to assess current numerical methods and guide the development of future models. Within this framework, we present an idealized ACC-type Jet case, which provides a controllable test of a model capacity at resolving submesoscale dynamics. We compare analyses performed on simulations from two models, ROMS and NEMO, at different mesh sizes (from 20 to 1 km). Through a spectral decomposition of kinetic energy and its budget terms, we identify the characteristics of turbulent cascade, numerical dissipation, and effective resolution. It shows that numerical dissipation appears in different parts of a model, especially in spatial advection-diffusion schemes for momentum equations (KE dissipation) and tracer equations (APE dissipation) and in the time stepping algorithms.
Effective modelling of acoustofluidic devices
DEFF Research Database (Denmark)
Ley, Mikkel Wennemoes Hvitfeld
, and of the momentum transfer between the particles and the suspension. 2) We derive a full 3D numerical model for the coupled acoustic fields in mm-sized water-filled glass capillaries, calculating pressure field in the liquid coupled to the displacement field of the glass channel, taking into account mixed standing...... of the system, as opposed to making detailed calculations of idealised cases. The effective models developed in this thesis concerns: 1) hydrodynamic particle-particle interactions in dense microparticle suspensions, 2) the acoustic field in mm-sized liquid-filled glass capillaries used for acoustic trapping...... and travelling waves as well as absorption. We model the connective tubing at the outlets, either as being free reflecting surfaces or perfect absorbers of outgoing acoustic waves, and we make an effective description of the mechanical actuation of the attached piezoelectric transducer. 3) Using the model...
Ezzedine, S. M.; Vorobiev, O.; Herbold, E. B.; Glenn, L. A.; Antoun, T.
2013-12-01
This work is focused on analysis of near-field measurements (up to 100 m from the source) recorded during Source Physics Experiments in a granitic formation. One of the main goals of these experiments is to investigate the possible mechanisms of shear wave generation in the nonlinear source region. SPE experiments revealed significant tangential motion (up to 30 % of the magnitude in the radial direction) at many locations. Furthermore, azimuthal variations in radial velocities were also observed which cannot be generated by a spherical source in isotropic materials. Understanding the nature of this non-radial motion is important for discriminating between the natural seismicity and underground explosions signatures. Possible mechanisms leading to such motion include, but not limited to, heterogeneities in the rock such as joints, faults and geologic layers as well as surface topography and vertical motion at the surface caused by material spall and gravity. We have performed a three dimensional computational studies considering all these effects. Both discrete and continuum methods have been employed to model heterogeneities. In the discrete method, the joints and faults were represented by cohesive contact elements. This enables us to examine various friction laws at the joints which include softening, dilatancy, water saturation and rate-dependent friction. Yet this approach requires the mesh to be aligned with joints, which may present technical difficulties in three dimensions when multiple non-persistent joints are present. In addition, the discrete method is more computationally expensive. The continuum approach assumes that the joints are stiff and the dilatancy and shear softening can be neglected. In this approach, the joints are modeled as weakness planes within the material, which are imbedded into and pass through many finite elements. The advantage of this approach is that it requires neither sophisticated meshing algorithms nor contact detection
Hindcasting the Continuum of Dansgaard-Oeschger variability: Mechanisms, Patterns and Timing
Timmermann, A.; Menviel, L.; Friedrich, T.; England, M. H.
2013-12-01
Millennial-scale variability associated with Dansgaard-Oeschger (DO) and Heinrich events (HE) is arguably one of the most puzzling climate phenomena ever discovered in paleoclimate archives of the last glacial period. With similar variability occurring during other glacial periods, it is very timely to identify the underlying mechanisms. Here, we set out to elucidate the dynamics of millennial-scale climate variability by conducting a transient global hindcast simulation with a 3-dimensional intermediate complexity Earth system model covering the period 50 ka B.P. to 30 ka B.P. The model is forced by time-varying external boundary conditions (greenhouse gases, orbital forcing, and ice-sheet orography and albedo) and anomalous North Atlantic freshwater fluxes, which capture the effects of Northern Hemisphere ice-sheet calving on millennial timescales. Together these forcings generate a realistic global climate trajectory, as demonstrated by an extensive model/paleo data comparison. Our analysis is consistent with the simple idea that variations in ice-sheet calving and related changes of the Atlantic Meridional Overturning Circulation were the main driver for the continuum of MIS3 DO and HE variability seen in paleorecords across the globe. According to this scenario, timescale and abruptness of millennial-scale variability are primarily determined by the ice-sheet/ice-shelf calving processes, rather than by the thermohaline circulation. Using a number of high-resolution paleo records from other glacial periods we demonstrate that the proposed ice-sheet calving/AMOC response mechanism can universally explain the continuum of millennial-scale glacial variability during the Late Pleistocene.
Modeling quantization effects in field effect transistors
Troger, C
2001-01-01
Numerical simulation in the field of semiconductor device development advanced to a valuable, cost-effective and flexible facility. The most widely used simulators are based on classical models, as they need to satisfy time and memory constraints. To improve the performance of field effect transistors such as MOSFETs and HEMTs these devices are continuously scaled down in their dimensions. Consequently the characteristics of such devices are getting more and more determined by quantum mechanical effects arising from strong transversal fields in the channel. In this work an approach based on a two-dimensional electron gas is used to describe the confinement of the carriers. Quantization is considered in one direction only. For the derivation of a one-dimensional Schroedinger equation in the effective mass framework a non-parabolic correction for the energy dispersion due to Kane is included. For each subband a non-parabolic dispersion relation characterized by subband masses and subband non-parabolicity coeffi...
Lattice Boltzmann equation method for multiple immiscible continuum fluids
Spencer, T. J.; Halliday, I.; Care, C. M.
2010-12-01
This paper generalizes the two-component algorithm of Sec. , extending it, in Sec. , to describe N>2 mutually immiscible fluids in the isothermal continuum regime. Each fluid has an independent interfacial tension. While retaining all its computational advantages, we remove entirely the empiricism associated with contact behavior in our previous multiple immiscible fluid models [M. M. Dupin , Phys. Rev. E 73, 055701(R) (2006)10.1103/PhysRevE.73.055701; Med. Eng. Phys. 28, 13 (2006)10.1016/j.medengphy.2005.04.015] while solidifying the physical foundations. Moreover, the model relies upon a fluid-fluid segregation which is simpler, computationally faster, more free of artifacts (i.e., the interfacial microcurrent), and upon an interface-inducing force distribution which is analytic. The method is completely symmetric between any numbers of immiscible fluids and stable over a wide range of directly input interfacial tension. We present data on the steady-state properties of multiple interface model, which are in good agreement with theory [R. E. Johnson and S. S. Sadhal, Annu. Rev. Fluid Mech. 17, 289 (1985)10.1146/annurev.fl.17.010185.001445], specifically on the shapes of multidrop systems. Section is an analysis of the kinetic and continuum-scale descriptions of the underlying two-component lattice Boltzmann model for immiscible fluids, extendable to more than two immiscible fluids. This extension requires (i) the use of a more local kinetic equation perturbation which is (ii) free from a reliance on measured interfacial curvature. It should be noted that viewed simply as a two-component method, the continuum algorithm is inferior to our previous methods, reported by Lishchuk [Phys. Rev. E 67, 036701 (2003)]10.1103/PhysRevE.76.036701 and Halliday [Phys. Rev. E 76, 026708 (2007)]10.1103/PhysRevE.76.026708. Greater stability and parameter range is achieved in multiple drop simulations by using the forced multi-relaxation-time lattice Boltzmann method developed
Kreps, Gary L; Sivaram, Rama
2008-10-15
Strategic health communication is a critical component of healthcare that should be implemented across the continuum of care. Recognizing the importance of communication strategies and incorporating such strategies into healthcare policies, programs, and interventions is essential to the effective delivery of breast cancer care. The authors reviewed relevant literature and suggested practical evidence-based strategies for effective communication interventions across the continuum of care for breast cancer patients, including early detection, diagnosis, treatment, survivorship, palliative care, and end-of-life care. Examples were provided from limited-resource nations to support health communication recommendations. (c) 2008 American Cancer Society.
Variational principles of continuum mechanics. Vol. 2. Applications
Energy Technology Data Exchange (ETDEWEB)
Berdichevsky, Victor L. [Wayne State Univ., Detroit, MI (United States). Dept. of Mechanical Engineering
2009-07-01
The book reviews the two features of the variational approach: its use as a universal tool to describe physical phenomena and as a source for qualitative and quantitative methods of studying particular problems. Berdichevsky's work differs from other books on the subject in focusing mostly on the physical origin of variational principles as well as establishing their interrelations. For example, the Gibbs principles appear as a consequence of the Einstein formula for thermodynamic fluctuations rather than as the first principles of the theory of thermodynamic equilibrium. Mathematical issues are considered as long as they shed light on the physical outcomes and/or provide a useful technique for the direct study of variational problems. In addition, a thorough account of variational principles discovered in various branches of continuum mechanics is given. This book, the second volume, describes how the variational approach can be applied to constructing models of continuum media, such as the theory of elastic plates; shells and beams; shallow water theory; heterogeneous mixtures; granular materials; and turbulence. It goes on to apply the variational approach to asymptotical analysis of problems with small parameters, such as the derivation of the theory of elastic plates, shells and beams from three-dimensional elasticity theory; and the basics of homogenization theory. A theory of stochastic variational problems is considered in detail too, along with applications to the homogenization of continua with random microstructures. (orig.)
Microscopic and continuum descriptions of Janus motor fluid flow fields
Reigh, Shang Yik; Schofield, Jeremy; Kapral, Raymond
2016-01-01
Active media, whose constituents are able to move autonomously, display novel features that differ from those of equilibrium systems. In addition to naturally occurring active systems such as populations of swimming bacteria, active systems of synthetic self-propelled nanomotors have been developed. These synthetic systems are interesting because of their potential applications in a variety of fields. Janus particles, synthetic motors of spherical geometry with one hemisphere that catalyses the conversion of fuel to product and one non-catalytic hemisphere, can propel themselves in solution by self-diffusiophoresis. In this mechanism, the concentration gradient generated by the asymmetric catalytic activity leads to a force on the motor that induces fluid flows in the surrounding medium. These fluid flows are studied in detail through microscopic simulations of Janus motor motion and continuum theory. It is shown that continuum theory is able to capture many, but not all, features of the dynamics of the Janus motor and the velocity fields of the fluid. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’. PMID:27698037
Morphing continuum theory for turbulence: Theory, computation, and visualization
Chen, James
2017-10-01
A high order morphing continuum theory (MCT) is introduced to model highly compressible turbulence. The theory is formulated under the rigorous framework of rational continuum mechanics. A set of linear constitutive equations and balance laws are deduced and presented from the Coleman-Noll procedure and Onsager's reciprocal relations. The governing equations are then arranged in conservation form and solved through the finite volume method with a second-order Lax-Friedrichs scheme for shock preservation. A numerical example of transonic flow over a three-dimensional bump is presented using MCT and the finite volume method. The comparison shows that MCT-based direct numerical simulation (DNS) provides a better prediction than Navier-Stokes (NS)-based DNS with less than 10% of the mesh number when compared with experiments. A MCT-based and frame-indifferent Q criterion is also derived to show the coherent eddy structure of the downstream turbulence in the numerical example. It should be emphasized that unlike the NS-based Q criterion, the MCT-based Q criterion is objective without the limitation of Galilean invariance.