Systematic continuum-discretized coupled-channels calculations of total fusion for 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi: Effect of resonance states

NASA Astrophysics Data System (ADS)

Gómez Camacho, A.; Wang, Bing; Zhang, H. Q.

2018-05-01

Continuum discretized coupled-channel (CDCC) calculations of total fusion cross sections for reactions induced by the weakly bound nucleus 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi at energies around the Coulomb barrier are presented. In the cluster structure frame of 6Li→α +d , short-range absorption potentials are considered for the interactions between the α and d fragments with the targets. The effect of resonance (l =2 , Jπ=3+,2+,1+ ) and nonresonance states of 6Li on fusion is studied by using two approaches: (1) by omitting the resonance states from the full discretized CDCC breakup space and (2) by considering only the resonance subspace. A systematic analysis of the effect on fusion from resonance breakup couplings is carried out from light to heavy mass targets. Among other things, it is found that resonance breakup states produce strong repulsive polarization potentials that lead to fusion suppression. Couplings from nonresonance states give place to weak repulsive potentials at high energies; however, these become attractive for the heavier targets at low energies.

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

DOE PAGES

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

2015-11-16

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Investigation of Coupled model of Pore network and Continuum in shale gas

NASA Astrophysics Data System (ADS)

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 CAS (ZDYZ2012-1-08-02), the National Natural Science Foundation of China (41574129).

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics

PubMed Central

Ganzenmüller, Georg C.; Hiermaier, Stefan; Steinhauser, Martin O.

2012-01-01

We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy) thermostat and is designed to handle strong temperature gradients across the atomistic/continuum domain interface. The fundamentally different definitions of temperature in the continuum and atomistic domain – internal energy and heat capacity versus particle velocity – are accounted for in a straightforward and conceptually intuitive way by the DPDE thermostat. We verify the here-proposed scheme using a fluid, which is simultaneously represented as a continuum using Smooth Particle Hydrodynamics, and as an atomistically resolved liquid using Molecular Dynamics. In the case of equilibrium contact between both domains, we show that the correct microscopic equilibrium properties of the atomistic fluid are obtained. As an example of a strong non-equilibrium situation, we consider the propagation of a steady shock-wave from the continuum domain into the atomistic domain, and show that the coupling scheme conserves both energy and shock-wave dynamics. To demonstrate the applicability of our scheme to real systems, we consider shock loading of a phospholipid bilayer immersed in water in a multi-scale simulation, an interesting topic of biological relevance. PMID:23300586

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

NASA Technical Reports Server (NTRS)

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

2008-01-01

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

Continuum generation in optical fibers for high-resolution holographic coherence domain imaging application

NASA Astrophysics Data System (ADS)

Li, Linghui; Gruzdev, Vitaly; Yu, Ping; Chen, J. K.

2009-02-01

High pulse energy continuum generation in conventional multimode optical fibers has been studied for potential applications to a holographic optical coherence imaging system. As a new imaging modality for the biological tissue imaging, high-resolution holographic optical coherence imaging requires a broadband light source with a high brightness, a relatively low spatial coherence and a high stability. A broadband femtosecond laser can not be used as the light source of holographic imaging system since the laser creates a lot of speckle patterns. By coupling high peak power femtosecond laser pulses into a multimode optical fiber, nonlinear optical effects cause a continuum generation that can be served as a super-bright and broadband light source. In our experiment, an amplified femtosecond laser was coupled into the fiber through a microscopic objective. We measured the FWHM of the continuum generation as a function of incident pulse energy from 80 nJ to 800 μJ. The maximum FWHM is about 8 times higher than that of the input pulses. The stability was analyzed at different pump energies, integration times and fiber lengths. The spectral broadening and peak position show that more than two processes compete in the fiber.

Emergent properties of nuclei from ab initio coupled-cluster calculations

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

Hagen, G.; Hjorth-Jensen, M.; Jansen, G. R.

Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. Our endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLOmore » $${}_{{\\rm{sat}}}$$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the $${J}^{\\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$$ states in $${}^{\\mathrm{17,23,25}}$$O, and—contrary to naive shell-model expectations—the level ordering of the $${J}^{\\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$$ states in $${}^{\\mathrm{53,55,61}}$$Ca.« less

Emergent properties of nuclei from ab initio coupled-cluster calculations

DOE PAGES

Hagen, G.; Hjorth-Jensen, M.; Jansen, G. R.; ...

2016-05-17

Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. Our endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLOmore » $${}_{{\\rm{sat}}}$$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the $${J}^{\\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$$ states in $${}^{\\mathrm{17,23,25}}$$O, and—contrary to naive shell-model expectations—the level ordering of the $${J}^{\\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$$ states in $${}^{\\mathrm{53,55,61}}$$Ca.« less

Many-body exciton states in self-assembled quantum dots coupled to a Fermi sea

NASA Astrophysics Data System (ADS)

Koenraad, P. M.; Kleemans, N. A. J. M.; van Bree, J.; Govorov, A. O.; Hamhuis, G. J.; Notzel, R.; Silov, A. Yu.

2010-03-01

Using voltage dependent photoluminescence spectroscopy we have studied the coupling between QD states and the continuum of states of a Fermi sea of electrons in the close proximity of a self-assembled InAs quantum dot embedded in GaAs. This coupling gives rise to new optical transitions, manifesting the formation of many-body exciton states. The lines in the photoluminescence spectra can be well explained within the Anderson and Mahan exciton models. The presence of Mahan excitons originates from the Coulomb interaction between electrons in the Fermi sea and the hole(s) in the QD whereas a the second type of many-body exciton is due to a hybridized exciton originating from the tunnel interaction between the continuum of states in the Fermi sea and the localized state in the QD. Our study demonstrates the possibility to investigate a variety of many-body states in QDs coupled to a Fermi sea and opens the way to investigate optically the Kondo effect and related spin phenomena in these systems.

Geometrically nonlinear continuum thermomechanics with surface energies coupled to diffusion

NASA Astrophysics Data System (ADS)

McBride, A. T.; Javili, A.; Steinmann, P.; Bargmann, S.

2011-10-01

Surfaces can have a significant influence on the overall response of a continuum body but are often neglected or accounted for in an ad hoc manner. This work is concerned with a nonlinear continuum thermomechanics formulation which accounts for surface structures and includes the effects of diffusion and viscoelasticity. The formulation is presented within a thermodynamically consistent framework and elucidates the nature of the coupling between the various fields, and the surface and the bulk. Conservation principles are used to determine the form of the constitutive relations and the evolution equations. Restrictions on the jump in the temperature and the chemical potential between the surface and the bulk are not a priori assumptions, rather they arise from the reduced dissipation inequality on the surface and are shown to be satisfiable without imposing the standard assumptions of thermal and chemical slavery. The nature of the constitutive relations is made clear via an example wherein the form of the Helmholtz energy is explicitly given.

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

NASA Astrophysics Data System (ADS)

Suzuki, Tsuneo

2018-02-01

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

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

DOE PAGES

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

2017-12-21

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

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

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

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

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

The significance of turbulent flow representation in single-continuum models

USGS Publications Warehouse

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

2011-01-01

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

Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

PubMed

Liang, Wenkel; Chapman, Craig T; Ding, Feizhi; Li, Xiaosong

2012-03-01

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. © 2012 American Chemical Society

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

NASA Astrophysics Data System (ADS)

Hu, S. X.

2017-08-01

Continuum lowering is a well known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal- or pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K -edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics calculations based on the all-electron density-functional theory. The resulting K -edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of "single-atom-in-box," developed in this work, accurately predicts K -edge locations as ab initio calculations provide.

Variational analysis of the coupling between a geometrically exact Cosserat rod and an elastic continuum

NASA Astrophysics Data System (ADS)

Sander, Oliver; Schiela, Anton

2014-12-01

We formulate the static mechanical coupling of a geometrically exact Cosserat rod to a nonlinearly elastic continuum. In this setting, appropriate coupling conditions have to connect a one-dimensional model with director variables to a three-dimensional model without directors. Two alternative coupling conditions are proposed, which correspond to two different configuration trace spaces. For both, we show existence of solutions of the coupled problems, using the direct method of the calculus of variations. From the first-order optimality conditions, we also derive the corresponding conditions for the dual variables. These are then interpreted in mechanical terms.

Ranges of Applicability for the Continuum-beam Model in the Constitutive Analysis of Carbon Nanotubes: Nanotubes or Nano-beams?

NASA Technical Reports Server (NTRS)

Harik, Vasyl Michael; Bushnell, Dennis M. (Technical Monitor)

2001-01-01

Ranges of validity for the continuum-beam model, the length-scale effects and continuum assumptions are analyzed in the framework of scaling analysis of NT structure. Two coupled criteria for the applicability of the continuum model are presented. Scaling analysis of NT buckling and geometric parameters (e.g., diameter and length) is carried out to determine the key non-dimensional parameters that control the buckling strains and modes of NT buckling. A model applicability map, which represents two classes of NTs, is constructed in the space of non-dimensional parameters. In an analogy with continuum mechanics, a mechanical law of geometric similitude is presented for two classes of beam-like NTs having different geometries. Expressions for the critical buckling loads and strains are tailored for the distinct groups of NTs and compared with the data provided by the molecular dynamics simulations. Implications for molecular dynamics simulations and the NT-based scanning probes are discussed.

Quantum theory of continuum optomechanics

NASA Astrophysics Data System (ADS)

Rakich, Peter; Marquardt, Florian

2018-04-01

We present the basic ingredients of continuum optomechanics, i.e. the suitable extension of cavity-optomechanical concepts to the interaction of photons and phonons in an extended waveguide. We introduce a real-space picture and argue which coupling terms may arise in leading order in the spatial derivatives. This picture allows us to discuss quantum noise, dissipation, and the correct boundary conditions at the waveguide entrance. The connections both to optomechanical arrays as well as to the theory of Brillouin scattering in waveguides are highlighted. Among other examples, we analyze the ‘strong coupling regime’ of continuum optomechanics that may be accessible in future experiments.

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

NASA Astrophysics Data System (ADS)

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

2008-06-01

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

Lattice QCD phase diagram in and away from the strong coupling limit.

PubMed

de Forcrand, Ph; Langelage, J; Philipsen, O; Unger, W

2014-10-10

We study lattice QCD with four flavors of staggered quarks. In the limit of infinite gauge coupling, "dual" variables can be introduced, which render the finite-density sign problem mild and allow a full determination of the μ-T phase diagram by Monte Carlo simulations, also in the chiral limit. However, the continuum limit coincides with the weak coupling limit. We propose a strong-coupling expansion approach towards the continuum limit. We show first results, including the phase diagram and its chiral critical point, from this expansion truncated at next-to-leading order.

Angular distribution of elastic scattering induced by 17F on medium-mass target nuclei at energies near the Coulomb barrier

NASA Astrophysics Data System (ADS)

Zhang, G. L.; Zhang, G. X.; Lin, C. J.; Lubian, J.; Rangel, J.; Paes, B.; Ferreira, J. L.; Zhang, H. Q.; Qu, W. W.; Jia, H. M.; Yang, L.; Ma, N. R.; Sun, L. J.; Wang, D. X.; Zheng, L.; Liu, X. X.; Chu, X. T.; Yang, J. C.; Wang, J. S.; Xu, S. W.; Ma, P.; Ma, J. B.; Jin, S. L.; Bai, Z.; Huang, M. R.; Zang, H. L.; Yang, B.; Liu, Y.

2018-04-01

The elastic scattering angular distributions were measured for 50- and 59-MeV 17F radioactive ion beam on a 89Y target. The aim of this work is to study the effect of the breakup of the proton halo projectile on the elastic scattering angular distribution. The experimental data were analyzed by means of the optical model with the double-folding São Paulo potential for both real and imaginary parts. The theoretical calculations reproduced the experimental data reasonably well. It is shown that the method of the data analysis is correct. In order to clarify the difference observed at large angles for the 59-MeV incident energy data, Continuum-Discretized Coupled-Channels (CDCC) calculations were performed to consider the breakup coupling effect. It is found that the experimental data show the Coulomb rainbow peak and that the effect of the coupling to the continuum states is not very significant, producing only a small hindrance of the Coulomb rainbow peak and a very small enhancement of the elastic scattering angular distribution at backward angles, suggesting that the multipole response of the neutron halo projectiles is stronger than that of the proton halo systems.

A nonlinear generalized continuum approach for electro-elasticity including scale effects

NASA Astrophysics Data System (ADS)

Skatulla, S.; Arockiarajan, A.; Sansour, C.

2009-01-01

Materials characterized by an electro-mechanically coupled behaviour fall into the category of so-called smart materials. In particular, electro-active polymers (EAP) recently attracted much interest, because, upon electrical loading, EAP exhibit a large amount of deformation while sustaining large forces. This property can be utilized for actuators in electro-mechanical systems, artificial muscles and so forth. When it comes to smaller structures, it is a well-known fact that the mechanical response deviates from the prediction of classical mechanics theory. These scale effects are due to the fact that the size of the microscopic material constituents of such structures cannot be considered to be negligible small anymore compared to the structure's overall dimensions. In this context so-called generalized continuum formulations have been proven to account for the micro-structural influence to the macroscopic material response. Here, we want to adopt a strain gradient approach based on a generalized continuum framework [Sansour, C., 1998. A unified concept of elastic-viscoplastic Cosserat and micromorphic continua. J. Phys. IV Proc. 8, 341-348; Sansour, C., Skatulla, S., 2007. A higher gradient formulation and meshfree-based computation for elastic rock. Geomech. Geoeng. 2, 3-15] and extend it to also encompass the electro-mechanically coupled behaviour of EAP. The approach introduces new strain and stress measures which lead to the formulation of a corresponding generalized variational principle. The theory is completed by Dirichlet boundary conditions for the displacement field and its derivatives normal to the boundary as well as the electric potential. The basic idea behind this generalized continuum theory is the consideration of a micro- and a macro-space which together span the generalized space. As all quantities are defined in this generalized space, also the constitutive law, which is in this work conventional electro-mechanically coupled nonlinear hyperelasticity, is embedded in the generalized continuum. In this way material information of the micro-space, which are here only the geometrical specifications of the micro-continuum, can naturally enter the constitutive law. Several applications with moving least square-based approximations (MLS) demonstrate the potential of the proposed method. This particular meshfree method is chosen, as it has been proven to be highly flexible with regard to continuity and consistency required by this generalized approach.

MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Bian, Xin

2017-11-01

We present extensions of the macro-micro-coupling tool MaMiCo, which was designed to couple continuum fluid dynamics solvers with discrete particle dynamics. To enable local extraction of smooth flow field quantities especially on rather short time scales, sampling over an ensemble of molecular dynamics simulations is introduced. We provide details on these extensions including the transient coupling algorithm, open boundary forcing, and multi-instance sampling. Furthermore, we validate the coupling in Couette flow using different particle simulation software packages and particle models, i.e. molecular dynamics and dissipative particle dynamics. Finally, we demonstrate the parallel scalability of the molecular-continuum simulations by using up to 65 536 compute cores of the supercomputer Shaheen II located at KAUST. Program Files doi:http://dx.doi.org/10.17632/w7rgdrhb85.1 Licensing provisions: BSD 3-clause Programming language: C, C++ External routines/libraries: For compiling: SCons, MPI (optional) Subprograms used: ESPResSo, LAMMPS, ls1 mardyn, waLBerla For installation procedures of the MaMiCo interfaces, see the README files in the respective code directories located in coupling/interface/impl. Journal reference of previous version: P. Neumann, H. Flohr, R. Arora, P. Jarmatz, N. Tchipev, H.-J. Bungartz. MaMiCo: Software design for parallel molecular-continuum flow simulations, Computer Physics Communications 200: 324-335, 2016 Does the new version supersede the previous version?: Yes. The functionality of the previous version is completely retained in the new version. Nature of problem: Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics or another particle-based solver whereas large parts are covered by a mesh-based CFD solver, e.g. a lattice Boltzmann automaton. Solution method: We couple existing MD and CFD solvers via MaMiCo (macro-micro coupling tool). Data exchange and coupling algorithmics are abstracted and incorporated in MaMiCo. Once an algorithm is set up in MaMiCo, it can be used and extended, even if other solvers are used (as soon as the respective interfaces are implemented/available). Reasons for the new version: We have incorporated a new algorithm to simulate transient molecular-continuum systems and to automatically sample data over multiple MD runs that can be executed simultaneously (on, e.g., a compute cluster). MaMiCo has further been extended by an interface to incorporate boundary forcing to account for open molecular dynamics boundaries. Besides support for coupling with various MD and CFD frameworks, the new version contains a test case that allows to run molecular-continuum Couette flow simulations out-of-the-box. No external tools or simulation codes are required anymore. However, the user is free to switch from the included MD simulation package to LAMMPS. For details on how to run the transient Couette problem, see the file README in the folder coupling/tests, Remark on MaMiCo V1.1. Summary of revisions: Open boundary forcing; Multi-instance MD sampling; support for transient molecular-continuum systems Restrictions: Currently, only single-centered systems are supported. For access to the LAMMPS-based implementation of DPD boundary forcing, please contact Xin Bian, xin.bian@tum.de. Additional comments: Please see file license_mamico.txt for further details regarding distribution and advertising of this software.

A coupled/uncoupled deformation and fatigue damage algorithm utilizing the finite element method

NASA Technical Reports Server (NTRS)

Wilt, Thomas E.; Arnold, Steven M.

1994-01-01

A fatigue damage computational algorithm utilizing a multiaxial, isothermal, continuum based fatigue damage model for unidirectional metal matrix composites has been implemented into the commercial finite element code MARC using MARC user subroutines. Damage is introduced into the finite element solution through the concept of effective stress which fully couples the fatigue damage calculations with the finite element deformation solution. An axisymmetric stress analysis was performed on a circumferentially reinforced ring, wherein both the matrix cladding and the composite core were assumed to behave elastic-perfectly plastic. The composite core behavior was represented using Hill's anisotropic continuum based plasticity model, and similarly, the matrix cladding was represented by an isotropic plasticity model. Results are presented in the form of S-N curves and damage distribution plots.

Investigation on a coupled CFD/DSMC method for continuum-rarefied flows

NASA Astrophysics Data System (ADS)

Tang, Zhenyu; He, Bijiao; Cai, Guobiao

2012-11-01

The purpose of the present work is to investigate the coupled CFD/DSMC method using the existing CFD and DSMC codes developed by the authors. The interface between the continuum and particle regions is determined by the gradient-length local Knudsen number. A coupling scheme combining both state-based and flux-based coupling methods is proposed in the current study. Overlapping grids are established between the different grid systems of CFD and DSMC codes. A hypersonic flow over a 2D cylinder has been simulated using the present coupled method. Comparison has been made between the results obtained from both methods, which shows that the coupled CFD/DSMC method can achieve the same precision as the pure DSMC method and obtain higher computational efficiency.

Reply to "Comment on 'Hydrodynamics of fractal continuum flow' and 'Map of fluid flow in fractal porous medium into fractal continuum flow'".

PubMed

Balankin, Alexander S; Elizarraraz, Benjamin Espinoza

2013-11-01

The aim of this Reply is to elucidate the difference between the fractal continuum models used in the preceding Comment and the models of fractal continuum flow which were put forward in our previous articles [Phys. Rev. E 85, 025302(R) (2012); 85, 056314 (2012)]. In this way, some drawbacks of the former models are highlighted. Specifically, inconsistencies in the definitions of the fractal derivative, the Jacobian of transformation, the displacement vector, and angular momentum are revealed. The proper forms of the Reynolds' transport theorem and angular momentum principle for the fractal continuum are reaffirmed in a more illustrative manner. Consequently, we emphasize that in the absence of any internal angular momentum, body couples, and couple stresses, the Cauchy stress tensor in the fractal continuum should be symmetric. Furthermore, we stress that the approach based on the Cartesian product measured and used in the preceding Comment cannot be employed to study the path-connected fractals, such as a flow in a fractally permeable medium. Thus, all statements of our previous works remain unchallenged.

Strong-field adiabatic passage in the continuum: Electromagnetically induced transparency and stimulated Raman adiabatic passage

NASA Astrophysics Data System (ADS)

Eilam, A.; Shapiro, M.

2012-01-01

We present a fully quantum-mechanical theory of the mutual light-matter effects when two laser pulses interact with three discrete states coupled to a (quasi)continuum. Our formulation uses a single set of equations to describe the time dependence of the discrete and continuum populations, as well as pulse propagation in electromagnetically induced transparency (EIT) and stimulated Raman adiabatic passage (STIRAP) situations, for both weak and strong laser pulses. The theory gives a mechanistic picture of the “slowing down of light” and the state of spontaneously emitted photons during this process. Surprising features regarding the time dependence of material and radiative transients as well as limitations on quantum light storage and retrieval are unraveled.

Drift and geodesic effects on the ion sound eigenmode in tokamak plasmas

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

Elfimov, A. G., E-mail: elfimov@if.usp.br; Smolyakov, A. I., E-mail: andrei.smolyakov@usask.ca; Melnikov, A. V.

A kinetic treatment of geodesic acoustic modes (GAMs), taking into account ion parallel dynamics, drift and the second poloidal harmonic effects is presented. It is shown that first and second harmonics of the ion sound modes, which have respectively positive and negative radial dispersion, can be coupled due to the geodesic and drift effects. This coupling results in the drift geodesic ion sound eigenmode with a frequency below the standard GAM continuum frequency. Such eigenmode may be able to explain the split modes observed in some experiments.

Combined effect of Piezo-viscous dependency and non- Newtonian couple stresses in Annular Plates Squeeze-Film characteristics

NASA Astrophysics Data System (ADS)

Hanumagowda, B. N.; Savitramma, G.; Salma, A.; Noorjahan

2018-04-01

In this article, the theoretical analysis of the combined study of non-Newtonian couple stresses with piezo-viscous dependency for annular plates squeeze film bearings have been carried out, with help of stokes micro continuum theory along with the exponential variation of viscosity with pressure. An approximate analytical solution is found using a small perturbation method. The solution for pressure and load capacity with distinct values of viscosity-pressure parameter are calculated and compared with iso-viscous couple stress and Newtonian lubricants and the results reveals that the effect of couple stresses and pressure-dependent viscosity variation enhances the load-carrying capacity and lengthens the squeeze film time.

Experimental micro mechanics methods for conventional and negative Poisson's ratio cellular solids as Cosserat continua

NASA Technical Reports Server (NTRS)

Lakes, R.

1991-01-01

Continuum representations of micromechanical phenomena in structured materials are described, with emphasis on cellular solids. These phenomena are interpreted in light of Cosserat elasticity, a generalized continuum theory which admits degrees of freedom not present in classical elasticity. These are the rotation of points in the material, and a couple per unit area or couple stress. Experimental work in this area is reviewed, and other interpretation schemes are discussed. The applicability of Cosserat elasticity to cellular solids and fibrous composite materials is considered as is the application of related generalized continuum theories. New experimental results are presented for foam materials with negative Poisson's ratios.

On the use of reverse Brownian motion to accelerate hybrid simulations

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

Bakarji, Joseph; Tartakovsky, Daniel M., E-mail: tartakovsky@stanford.edu

Multiscale and multiphysics simulations are two rapidly developing fields of scientific computing. Efficient coupling of continuum (deterministic or stochastic) constitutive solvers with their discrete (stochastic, particle-based) counterparts is a common challenge in both kinds of simulations. We focus on interfacial, tightly coupled simulations of diffusion that combine continuum and particle-based solvers. The latter employs the reverse Brownian motion (rBm), a Monte Carlo approach that allows one to enforce inhomogeneous Dirichlet, Neumann, or Robin boundary conditions and is trivially parallelizable. We discuss numerical approaches for improving the accuracy of rBm in the presence of inhomogeneous Neumann boundary conditions and alternative strategiesmore » for coupling the rBm solver with its continuum counterpart. Numerical experiments are used to investigate the convergence, stability, and computational efficiency of the proposed hybrid algorithm.« less

Double-gap Alfvén eigenmodes: revisiting eigenmode interaction with the alfvén continuum.

PubMed

Gorelenkov, N N

2005-12-31

A new type of global shear Alfvén eigenmode is found in tokamak plasmas where the mode localization is in the region intersecting the Alfvén continuum. The eigenmode is formed by the coupling of two solutions from two adjacent gaps (akin to potential wells) in the shear Alfvén continuum. For tokamak plasmas with reversed magnetic shear, it is shown that the toroidicity-induced solution tunnels through the continuum to match the ellipticity-induced Alfvén eigenmode so that the resulting solution is continuous at the point of resonance with the continuum. The existence of these double-gap Alfvén eigenmodes allows for potentially new ways of coupling edge fields to the plasma core in conditions where the core region is conventionally considered inaccessible. Implications include new approaches to heating and current drive in fusion plasmas as well as its possible use as a core diagnostic in burning plasmas.

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

PubMed

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

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

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

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

Hu, S. X.

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

DOE PAGES

Hu, S. X.

2017-08-10

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

Spin alignment following inelastic scattering of 17Ne, lifetime of 16F, and its constraint on the continuum coupling strength

NASA Astrophysics Data System (ADS)

Charity, R. J.; Brown, K. W.; Okołowicz, J.; Płoszajczak, M.; Elson, J. M.; Reviol, W.; Sobotka, L. G.; Buhro, W. W.; Chajecki, Z.; Lynch, W. G.; Manfredi, J.; Shane, R.; Showalter, R. H.; Tsang, M. B.; Weisshaar, D.; Winkelbauer, J. R.; Bedoor, S.; Wuosmaa, A. H.

2018-05-01

The sequential two-proton decay of the second excited state in 17Ne, produced by inelastic excitation at intermediate energy, is studied. This state is found to be highly spin aligned, providing another example of a recently discovered alignment mechanism. The fortuitous condition that the second decay step is slightly more energetic than the first, permits the lifetime of the one-proton daughter, the ground state of 16F, to be determined from the magnitude of the final-state interactions between the protons. This new method gave a result [Γ =20.6 (57 ) keV] consistent with that obtained by directly measuring the width of the state [Γ =21.3 (51 ) keV]. This width allows one to determine the continuum coupling constant in this mass region. Real-energy continuum-shell-model studies yield a satisfactory description of both spectra and widths of low-energy resonances in 16F and suggest an unusual large ratio of proton-proton to proton-neutron continuum couplings in the vicinity of the proton drip line.

An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces

PubMed Central

Li, Qiang; He, Guo-Wei

2009-01-01

Recent experiments have found that slip length could be as large as on the order of 1 μm for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper, an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces, in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths, which cannot be obtained by molecular dynamics simulation alone. PMID:19693344

The application of the mesh-free method in the numerical simulations of the higher-order continuum structures

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

Sun, Yuzhou, E-mail: yuzhousun@126.com; Chen, Gensheng; Li, Dongxia

2016-06-08

This paper attempts to study the application of mesh-free method in the numerical simulations of the higher-order continuum structures. A high-order bending beam considers the effect of the third-order derivative of deflections, and can be viewed as a one-dimensional higher-order continuum structure. The moving least-squares method is used to construct the shape function with the high-order continuum property, the curvature and the third-order derivative of deflections are directly interpolated with nodal variables and the second- and third-order derivative of the shape function, and the mesh-free computational scheme is establish for beams. The coupled stress theory is introduced to describe themore » special constitutive response of the layered rock mass in which the bending effect of thin layer is considered. The strain and the curvature are directly interpolated with the nodal variables, and the mesh-free method is established for the layered rock mass. The good computational efficiency is achieved based on the developed mesh-free method, and some key issues are discussed.« less

Effect of nonlinearity in hybrid kinetic Monte Carlo-continuum models.

PubMed

Balter, Ariel; Lin, Guang; Tartakovsky, Alexandre M

2012-01-01

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a kinetic Monte Carlo (KMC) model for a surface to a finite-difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition-dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition-dissolution model including competitive adsorption, which leads to a nonlinear rate, and show that in this case the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.

Effect of Nonlinearity in Hybrid Kinetic Monte Carlo-Continuum Models

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

Balter, Ariel I.; Lin, Guang; Tartakovsky, Alexandre M.

2012-04-23

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a KMC model for a surface to a finite difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and also show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition/dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition/dissolution model including competitive adsorption, which leadsmore » to a nonlinear rate, and show that, in this case, the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.« less

The running coupling of the minimal sextet composite Higgs model

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

Fodor, Zoltan; Holland, Kieran; Kuti, Julius

We compute the renormalized running coupling of SU(3) gauge theory coupled to N f = 2 flavors of massless Dirac fermions in the 2-index-symmetric (sextet) representation. This model is of particular interest as a minimal realization of the strongly interacting composite Higgs scenario. A recently proposed finite volume gradient flow scheme is used. The calculations are performed at several lattice spacings with two different implementations of the gradient flow allowing for a controlled continuum extrapolation and particular attention is paid to estimating the systematic uncertainties. For small values of the renormalized coupling our results for the β-function agree with perturbation theory. For moderate couplings we observe a downward deviation relative to the 2-loop β-function but in the coupling range where the continuum extrapolation is fully under control we do not observe an infrared fixed point. The explored range includes the locations of the zero of the 3-loop and the 4-loop β-functions in themore » $$\\overline{MS}$$ scheme. The absence of a non-trivial zero in the β-function in the explored range of the coupling is consistent with our earlier findings based on hadronic observables, the chiral condensate and the GMOR relation. The present work is the first to report continuum non-perturbative results for the sextet model.« less

11Li Breakup on 208 at energies around the Coulomb barrier.

PubMed

Fernández-García, J P; Cubero, M; Rodríguez-Gallardo, M; Acosta, L; Alcorta, M; Alvarez, M A G; Borge, M J G; Buchmann, L; Diget, C A; Falou, H A; Fulton, B R; Fynbo, H O U; Galaviz, D; Gómez-Camacho, J; Kanungo, R; Lay, J A; Madurga, M; Martel, I; Moro, A M; Mukha, I; Nilsson, T; Sánchez-Benítez, A M; Shotter, A; Tengblad, O; Walden, P

2013-04-05

The inclusive breakup for the (11)Li + (208)Pb reaction at energies around the Coulomb barrier has been measured for the first time. A sizable yield of (9)Li following the (11)Li dissociation has been observed, even at energies well below the Coulomb barrier. Using the first-order semiclassical perturbation theory of Coulomb excitation it is shown that the breakup probability data measured at small angles can be used to extract effective breakup energy as well as the slope of B(E1) distribution close to the threshold. Four-body continuum-discretized coupled-channels calculations, including both nuclear and Coulomb couplings between the target and projectile to all orders, reproduce the measured inclusive breakup cross sections and support the presence of a dipole resonance in the (11)Li continuum at low excitation energy.

Creating a Simple Single Computational Approach to Modeling Rarefied and Continuum Flow About Aerospace Vehicles

NASA Technical Reports Server (NTRS)

Goldstein, David B.; Varghese, Philip L.

1997-01-01

We proposed to create a single computational code incorporating methods that can model both rarefied and continuum flow to enable the efficient simulation of flow about space craft and high altitude hypersonic aerospace vehicles. The code was to use a single grid structure that permits a smooth transition between the continuum and rarefied portions of the flow. Developing an appropriate computational boundary between the two regions represented a major challenge. The primary approach chosen involves coupling a four-speed Lattice Boltzmann model for the continuum flow with the DSMC method in the rarefied regime. We also explored the possibility of using a standard finite difference Navier Stokes solver for the continuum flow. With the resulting code we will ultimately investigate three-dimensional plume impingement effects, a subject of critical importance to NASA and related to the work of Drs. Forrest Lumpkin, Steve Fitzgerald and Jay Le Beau at Johnson Space Center. Below is a brief background on the project and a summary of the results as of the end of the grant.

Vibronic structure and coupling of higher excited electronic states in carotenoids

NASA Astrophysics Data System (ADS)

Krawczyk, Stanisław; Luchowski, Rafał

2013-03-01

Absorption spectra of all-trans carotenoids (lycopene, violaxanthin, ζ-carotene) at low temperature exhibit peculiar features in the UV range. The transition to the 11Ag+ state ('cis-band') weakens on cooling, indicating that it is induced by thermal deformations of the conjugated chain. The higher energy band has unique vibrational structure indicating the vibronic coupling of nBu with another electronic state. The electroabsorption spectra point to the electric field-induced mixing of the nBu state with the vibrational continuum of a lower-lying excited state (Fano effect). These observations widen the basis for elucidation of the vibronic coupling effects in the lower excited states.

Parallel multiscale simulations of a brain aneurysm

PubMed Central

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

2012-01-01

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

Parallel multiscale simulations of a brain aneurysm.

PubMed

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

2013-07-01

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

Parallel multiscale simulations of a brain aneurysm

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

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

2013-07-01

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

Reducing Actuator Requirements in Continuum Robots Through Optimized Cable Routing.

PubMed

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

2018-02-01

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

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

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

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

2012-06-18

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

Equivalence of meson scattering amplitudes in strong coupling lattice and flat space string theory

NASA Astrophysics Data System (ADS)

Armoni, Adi; Ireson, Edwin; Vadacchino, Davide

2018-03-01

We consider meson scattering in the framework of the lattice strong coupling expansion. In particular we derive an expression for the 4-point function of meson operators in the planar limit of scalar Chromodynamics. Interestingly, in the naive continuum limit the expression coincides with an independently known result, that of the worldline formalism. Moreover, it was argued by Makeenko and Olesen that (assuming confinement) the resulting scattering amplitude in momentum space is the celebrated expression proposed by Veneziano several decades ago. This motivates us to also use holography in order to argue that the continuum expression for the scattering amplitude is related to the result obtained from flat space string theory. Our results hint that at strong coupling and large-Nc the naive continuum limit of the lattice formalism can be related to a flat space string theory.

Fano effect in the transport of an artificial molecule

NASA Astrophysics Data System (ADS)

Norimoto, Shota; Nakamura, Shuji; Okazaki, Yuma; Arakawa, Tomonori; Asano, Kenichi; Onomitsu, Koji; Kobayashi, Kensuke; Kaneko, Nobu-hisa

2018-05-01

The Fano effect is a ubiquitous phenomenon arising from interference between a discrete energy state and an energy continuum. We explore this effect in an artificial molecule, namely, two lateral quantum dots (QDs) fabricated from a two-dimensional electron gas system and coupled in series. When the coupling between the leads and QDs is small, the charge stability diagram of the system shows a honeycomb lattice structure that is characteristic of a double QD system. As the coupling increases, a honeycomb structure consisting of the Fano resonances emerges. A numerical simulation based on the T-matrix method can satisfactorily reproduce our experimental observation. This report constitutes a clear example of the ubiquitous nature of the Fano effect in mesoscopic transport.

Nonlinear Fano interferences in open quantum systems: An exactly solvable model

NASA Astrophysics Data System (ADS)

Finkelstein-Shapiro, Daniel; Calatayud, Monica; Atabek, Osman; Mujica, Vladimiro; Keller, Arne

2016-06-01

We obtain an explicit solution for the stationary-state populations of a dissipative Fano model, where a discrete excited state is coupled to a continuum set of states; both excited sets of states are reachable by photoexcitation from the ground state. The dissipative dynamic is described by a Liouville equation in Lindblad form and the field intensity can take arbitrary values within the model. We show that the population of the continuum states as a function of laser frequency can always be expressed as a Fano profile plus a Lorentzian function with effective parameters whose explicit expressions are given in the case of a closed system coupled to a bath as well as for the original Fano scattering framework. Although the solution is intricate, it can be elegantly expressed as a linear transformation of the kernel of a 4 ×4 matrix which has the meaning of an effective Liouvillian. We unveil key notable processes related to the optical nonlinearity and which had not been reported to date: electromagnetic-induced transparency, population inversions, power narrowing and broadening, as well as an effective reduction of the Fano asymmetry parameter.

CDCC calculations of fusion of 6Li with targets 144Sm and 154Sm: effect of resonance states

NASA Astrophysics Data System (ADS)

Gómez Camacho, A.; Lubian, J.; Zhang, H. Q.; Zhou, Shan-Gui

2017-12-01

Continuum Discretized Coupled-Channel (CDCC) model calculations of total, complete and incomplete fusion cross sections for reactions of the weakly bound 6Li with 144,154Sm targets at energies around the Coulomb barrier are presented. In the cluster structure frame of 6Li→α+d, short-range absorption potentials are considered for the interactions between the ground state of the projectile 6Li and α-d fragments with the target. In order to separately calculate complete and incomplete fusion and to reduce double-counting, the corresponding absorption potentials are chosen to be of different range. Couplings to low-lying excited states 2+, 3- of 144Sm and 2+, 4+ of 154Sm are included. So, the effect on total fusion from the excited states of the target is investigated. Similarly, the effect on fusion due to couplings to resonance breakup states of 6Li, namely, l=2, J π =3+,2+,1+ is also calculated. The latter effect is determined by using two approaches, (a) by considering only resonance state couplings and (b) by omitting these states from the full discretized energy space. Among other things, it is found that both resonance and non-resonance continuum breakup couplings produce fusion suppression at all the energies considered. A. Gómez Camacho from CONACYT, México, J. Lubian from CNPq, FAPERJ, Pronex, Brazil. S.G.Z was partly supported by the NSF of China (11120101005, 11275248, 11525524, 11621131001, 11647601, 11711540016), 973 Program of China (2013CB834400) and the Key Research Program of Frontier Sciences of CAS. H.Q.Z. from NSF China (11375266)

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

PubMed Central

Kojic, Milos; Filipovic, Nenad; Tsuda, Akira

2012-01-01

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

MaMiCo: Software design for parallel molecular-continuum flow simulations

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Flohr, Hanno; Arora, Rahul; Jarmatz, Piet; Tchipev, Nikola; Bungartz, Hans-Joachim

2016-03-01

The macro-micro-coupling tool (MaMiCo) was developed to ease the development of and modularize molecular-continuum simulations, retaining sequential and parallel performance. We demonstrate the functionality and performance of MaMiCo by coupling the spatially adaptive Lattice Boltzmann framework waLBerla with four molecular dynamics (MD) codes: the light-weight Lennard-Jones-based implementation SimpleMD, the node-level optimized software ls1 mardyn, and the community codes ESPResSo and LAMMPS. We detail interface implementations to connect each solver with MaMiCo. The coupling for each waLBerla-MD setup is validated in three-dimensional channel flow simulations which are solved by means of a state-based coupling method. We provide sequential and strong scaling measurements for the four molecular-continuum simulations. The overhead of MaMiCo is found to come at 10%-20% of the total (MD) runtime. The measurements further show that scalability of the hybrid simulations is reached on up to 500 Intel SandyBridge, and more than 1000 AMD Bulldozer compute cores.

Two-channel Kondo effect and renormalization flow with macroscopic quantum charge states.

PubMed

Iftikhar, Z; Jezouin, S; Anthore, A; Gennser, U; Parmentier, F D; Cavanna, A; Pierre, F

2015-10-08

Many-body correlations and macroscopic quantum behaviours are fascinating condensed matter problems. A powerful test-bed for the many-body concepts and methods is the Kondo effect, which entails the coupling of a quantum impurity to a continuum of states. It is central in highly correlated systems and can be explored with tunable nanostructures. Although Kondo physics is usually associated with the hybridization of itinerant electrons with microscopic magnetic moments, theory predicts that it can arise whenever degenerate quantum states are coupled to a continuum. Here we demonstrate the previously elusive 'charge' Kondo effect in a hybrid metal-semiconductor implementation of a single-electron transistor, with a quantum pseudospin of 1/2 constituted by two degenerate macroscopic charge states of a metallic island. In contrast to other Kondo nanostructures, each conduction channel connecting the island to an electrode constitutes a distinct and fully tunable Kondo channel, thereby providing unprecedented access to the two-channel Kondo effect and a clear path to multi-channel Kondo physics. Using a weakly coupled probe, we find the renormalization flow, as temperature is reduced, of two Kondo channels competing to screen the charge pseudospin. This provides a direct view of how the predicted quantum phase transition develops across the symmetric quantum critical point. Detuning the pseudospin away from degeneracy, we demonstrate, on a fully characterized device, quantitative agreement with the predictions for the finite-temperature crossover from quantum criticality.

Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows

NASA Astrophysics Data System (ADS)

Zhao, Lifei; Li, Zhen; Caswell, Bruce; Ouyang, Jie; Karniadakis, George Em

2018-06-01

We simulate complex fluids by means of an on-the-fly coupling of the bulk rheology to the underlying microstructure dynamics. In particular, a continuum model of polymeric fluids is constructed without a pre-specified constitutive relation, but instead it is actively learned from mesoscopic simulations where the dynamics of polymer chains is explicitly computed. To couple the bulk rheology of polymeric fluids and the microscale dynamics of polymer chains, the continuum approach (based on the finite volume method) provides the transient flow field as inputs for the (mesoscopic) dissipative particle dynamics (DPD), and in turn DPD returns an effective constitutive relation to close the continuum equations. In this multiscale modeling procedure, we employ an active learning strategy based on Gaussian process regression (GPR) to minimize the number of expensive DPD simulations, where adaptively selected DPD simulations are performed only as necessary. Numerical experiments are carried out for flow past a circular cylinder of a non-Newtonian fluid, modeled at the mesoscopic level by bead-spring chains. The results show that only five DPD simulations are required to achieve an effective closure of the continuum equations at Reynolds number Re = 10. Furthermore, when Re is increased to 100, only one additional DPD simulation is required for constructing an extended GPR-informed model closure. Compared to traditional message-passing multiscale approaches, applying an active learning scheme to multiscale modeling of non-Newtonian fluids can significantly increase the computational efficiency. Although the method demonstrated here obtains only a local viscosity from the polymer dynamics, it can be extended to other multiscale models of complex fluids whose macro-rheology is unknown.

Process-independent strong running coupling

DOE PAGES

Binosi, Daniele; Mezrag, Cedric; Papavassiliou, Joannis; ...

2017-09-25

Here, we unify two widely different approaches to understanding the infrared behavior of quantum chromodynamics (QCD), one essentially phenomenological, based on data, and the other computational, realized via quantum field equations in the continuum theory. Using the latter, we explain and calculate a process-independent running-coupling for QCD, a new type of effective charge that is an analogue of the Gell-Mann–Low effective coupling in quantum electrodynamics. The result is almost identical to the process-dependent effective charge defined via the Bjorken sum rule, which provides one of the most basic constraints on our knowledge of nucleon spin structure. As a result, thismore » reveals the Bjorken sum to be a near direct means by which to gain empirical insight into QCD's Gell-Mann–Low effective charge.« less

Process-independent strong running coupling

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

Binosi, Daniele; Mezrag, Cedric; Papavassiliou, Joannis

Here, we unify two widely different approaches to understanding the infrared behavior of quantum chromodynamics (QCD), one essentially phenomenological, based on data, and the other computational, realized via quantum field equations in the continuum theory. Using the latter, we explain and calculate a process-independent running-coupling for QCD, a new type of effective charge that is an analogue of the Gell-Mann–Low effective coupling in quantum electrodynamics. The result is almost identical to the process-dependent effective charge defined via the Bjorken sum rule, which provides one of the most basic constraints on our knowledge of nucleon spin structure. As a result, thismore » reveals the Bjorken sum to be a near direct means by which to gain empirical insight into QCD's Gell-Mann–Low effective charge.« less

Spatiotemporal stick-slip phenomena in a coupled continuum-granular system

NASA Astrophysics Data System (ADS)

Ecke, Robert

In sheared granular media, stick-slip behavior is ubiquitous, especially at very small shear rates and weak drive coupling. The resulting slips are characteristic of natural phenomena such as earthquakes and well as being a delicate probe of the collective dynamics of the granular system. In that spirit, we developed a laboratory experiment consisting of sheared elastic plates separated by a narrow gap filled with quasi-two-dimensional granular material (bi-dispersed nylon rods) . We directly determine the spatial and temporal distributions of strain displacements of the elastic continuum over 200 spatial points located adjacent to the gap. Slip events can be divided into large system-spanning events and spatially distributed smaller events. The small events have a probability distribution of event moment consistent with an M - 3 / 2 power law scaling and a Poisson distributed recurrence time distribution. Large events have a broad, log-normal moment distribution and a mean repetition time. As the applied normal force increases, there are fractionally more (less) large (small) events, and the large-event moment distribution broadens. The magnitude of the slip motion of the plates is well correlated with the root-mean-square displacements of the granular matter. Our results are consistent with mean field descriptions of statistical models of earthquakes and avalanches. We further explore the high-speed dynamics of system events and also discuss the effective granular friction of the sheared layer. We find that large events result from stored elastic energy in the plates in this coupled granular-continuum system.

New Developments in the Embedded Statistical Coupling Method: Atomistic/Continuum Crack Propagation

NASA Technical Reports Server (NTRS)

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

2008-01-01

A concurrent multiscale modeling methodology that embeds a molecular dynamics (MD) region within a finite element (FEM) domain has been enhanced. The concurrent MD-FEM coupling methodology uses statistical averaging of the deformation of the atomistic MD domain to provide interface displacement boundary conditions to the surrounding continuum FEM region, which, in turn, generates interface reaction forces that are applied as piecewise constant traction boundary conditions to the MD domain. The enhancement is based on the addition of molecular dynamics-based cohesive zone model (CZM) elements near the MD-FEM interface. The CZM elements are a continuum interpretation of the traction-displacement relationships taken from MD simulations using Cohesive Zone Volume Elements (CZVE). The addition of CZM elements to the concurrent MD-FEM analysis provides a consistent set of atomistically-based cohesive properties within the finite element region near the growing crack. Another set of CZVEs are then used to extract revised CZM relationships from the enhanced embedded statistical coupling method (ESCM) simulation of an edge crack under uniaxial loading.

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

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

Improvements in continuum modeling for biomolecular systems

NASA Astrophysics Data System (ADS)

Yu, Qiao; Ben-Zhuo, Lu

2016-01-01

Modeling of biomolecular systems plays an essential role in understanding biological processes, such as ionic flow across channels, protein modification or interaction, and cell signaling. The continuum model described by the Poisson- Boltzmann (PB)/Poisson-Nernst-Planck (PNP) equations has made great contributions towards simulation of these processes. However, the model has shortcomings in its commonly used form and cannot capture (or cannot accurately capture) some important physical properties of the biological systems. Considerable efforts have been made to improve the continuum model to account for discrete particle interactions and to make progress in numerical methods to provide accurate and efficient simulations. This review will summarize recent main improvements in continuum modeling for biomolecular systems, with focus on the size-modified models, the coupling of the classical density functional theory and the PNP equations, the coupling of polar and nonpolar interactions, and numerical progress. Project supported by the National Natural Science Foundation of China (Grant No. 91230106) and the Chinese Academy of Sciences Program for Cross & Cooperative Team of the Science & Technology Innovation.

Computation of the effective mechanical response of biological networks accounting for large configuration changes.

PubMed

El Nady, K; Ganghoffer, J F

2016-05-01

The asymptotic homogenization technique is involved to derive the effective elastic response of biological membranes viewed as repetitive beam networks. Thereby, a systematic methodology is established, allowing the prediction of the overall mechanical properties of biological membranes in the nonlinear regime, reflecting the influence of the geometrical and mechanical micro-parameters of the network structure on the overall response of the equivalent continuum. Biomembranes networks are classified based on nodal connectivity, so that we analyze in this work 3, 4 and 6-connectivity networks, which are representative of most biological networks. The individual filaments of the network are described as undulated beams prone to entropic elasticity, with tensile moduli determined from their persistence length. The effective micropolar continuum evaluated as a continuum substitute of the biological network has a kinematics reflecting the discrete network deformation modes, involving a nodal displacement and a microrotation. The statics involves the classical Cauchy stress and internal moments encapsulated into couple stresses, which develop internal work in duality to microcurvatures reflecting local network undulations. The relative ratio of the characteristic bending length of the effective micropolar continuum to the unit cell size determines the relevant choice of the equivalent medium. In most cases, the Cauchy continuum is sufficient to model biomembranes. The peptidoglycan network may exhibit a re-entrant hexagonal configuration due to thermal or pressure fluctuations, for which micropolar effects become important. The homogenized responses are in good agreement with FE simulations performed over the whole network. The predictive nature of the employed homogenization technique allows the identification of a strain energy density of a hyperelastic model, for the purpose of performing structural calculations of the shape evolutions of biomembranes. Copyright © 2015 Elsevier Ltd. All rights reserved.

One-loop perturbative coupling of A and A? through the chiral overlap operator

NASA Astrophysics Data System (ADS)

Makino, Hiroki; Morikawa, Okuto; Suzuki, Hiroshi

2018-03-01

Recently, Grabowska and Kaplan constructed a four-dimensional lattice formulation of chiral gauge theories on the basis of the chiral overlap operator. At least in the tree-level approximation, the left-handed fermion is coupled only to the original gauge field A, while the right-handed one is coupled only to the gauge field A*, a deformation of A by the gradient flow with infinite flow time. In this paper, we study the fermion one-loop effective action in their formulation. We show that the continuum limit of this effective action contains local interaction terms between A and A*, even if the anomaly cancellation condition is met. These non-vanishing terms would lead an undesired perturbative spectrum in the formulation.

Charge Transfer in Collisions of S^4+ with H.

NASA Astrophysics Data System (ADS)

Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-05-01

Charge transfer processes due to collisions of ground state S^4+ ions with atomic hydrogen were investigated for energies between 1 meV/u and 10 MeV/u using the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially-stripped S^3+ excited classical states. Hydrogen target isotope effects were explored and rate coefficients for temperatures between 100 and 10^6 K will be presented

Hybrid plasma modeling.

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

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

2009-02-01

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

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

NASA Technical Reports Server (NTRS)

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

2007-01-01

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

Using Multiscale Modeling to Study Coupled Flow, Transport, Reaction and Biofilm Growth Processes in Porous Media

NASA Astrophysics Data System (ADS)

Valocchi, A. J.; Laleian, A.; Werth, C. J.

2017-12-01

Perturbation of natural subsurface systems by fluid inputs may induce geochemical or microbiological reactions that change porosity and permeability, leading to complex coupled feedbacks between reaction and transport processes. Some examples are precipitation/dissolution processes associated with carbon capture and storage and biofilm growth associated with contaminant transport and remediation. We study biofilm growth due to mixing controlled reaction of multiple substrates. As biofilms grow, pore clogging occurs which alters pore-scale flow paths thus changing the mixing and reaction. These interactions are challenging to quantify using conventional continuum-scale porosity-permeability relations. Pore-scale models can accurately resolve coupled reaction, biofilm growth and transport processes, but modeling at this scale is not feasible for practical applications. There are two approaches to address this challenge. Results from pore-scale models in generic pore structures can be used to develop empirical relations between porosity and continuum-scale parameters, such as permeability and dispersion coefficients. The other approach is to develop a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled by a suitable method that ensures continuity of flux across the interface. Thus, regions of high reactivity where flow alteration occurs are resolved at the pore scale for accuracy while regions of low reactivity are resolved at the continuum scale for efficiency. This approach thus avoids the need for empirical upscaling relations in regions with strong feedbacks between reaction and porosity change. We explore and compare these approaches for several two-dimensional cases.

Combining cellular automata and Lattice Boltzmann method to model multiscale avascular tumor growth coupled with nutrient diffusion and immune competition.

PubMed

Alemani, Davide; Pappalardo, Francesco; Pennisi, Marzio; Motta, Santo; Brusic, Vladimir

2012-02-28

In the last decades the Lattice Boltzmann method (LB) has been successfully used to simulate a variety of processes. The LB model describes the microscopic processes occurring at the cellular level and the macroscopic processes occurring at the continuum level with a unique function, the probability distribution function. Recently, it has been tried to couple deterministic approaches with probabilistic cellular automata (probabilistic CA) methods with the aim to model temporal evolution of tumor growths and three dimensional spatial evolution, obtaining hybrid methodologies. Despite the good results attained by CA-PDE methods, there is one important issue which has not been completely solved: the intrinsic stochastic nature of the interactions at the interface between cellular (microscopic) and continuum (macroscopic) level. CA methods are able to cope with the stochastic phenomena because of their probabilistic nature, while PDE methods are fully deterministic. Even if the coupling is mathematically correct, there could be important statistical effects that could be missed by the PDE approach. For such a reason, to be able to develop and manage a model that takes into account all these three level of complexity (cellular, molecular and continuum), we believe that PDE should be replaced with a statistic and stochastic model based on the numerical discretization of the Boltzmann equation: The Lattice Boltzmann (LB) method. In this work we introduce a new hybrid method to simulate tumor growth and immune system, by applying Cellular Automata Lattice Boltzmann (CA-LB) approach. Copyright © 2011 Elsevier B.V. All rights reserved.

Defects in crystalline packings of twisted filament bundles. I. Continuum theory of disclinations.

PubMed

Grason, Gregory M

2012-03-01

We develop the theory of the coupling between in-plane order and out-of-plane geometry in twisted, two-dimensionally ordered filament bundles based on the nonlinear continuum elasticity theory of columnar materials. We show that twisted textures of filament backbones necessarily introduce stresses into the cross-sectional packing of bundles and that these stresses are formally equivalent to the geometrically induced stresses generated in thin elastic sheets that are forced to adopt spherical curvature. As in the case of crystalline order on curved membranes, geometrically induced stresses couple elastically to the presence of topological defects in the in-plane order. We derive the effective theory of multiple disclination defects in the cross section of bundle with a fixed twist and show that above a critical degree of twist, one or more fivefold disclinations is favored in the elastic energy ground state. We study the structure and energetics of multidisclination packings based on models of equilibrium and nonequilibrium cross-sectional order.

EXPOSURE-DISEASE CONTINUUM FOR 2-CHLORO-2'-DEOXYADENOSINE (2CDA), A PROTOTYPE OCULAR TERATOGEN. 1. DOSE-RESPONSE ANALYSIS

EPA Science Inventory

Treatment of pregnant mice with 2-chloro-2'-deoxyadenosine (2CdA) on day 8 of gestation induces coloboma, microphthalmia and anophthalmia through a mechanism coupled to the effects of the p53 tumor suppressor gene (Wubah et al.'96). The present study defines the dosimetry for 2Cd...

A Dyadic Behavioral Intervention to Optimize Same Sex Male Couples' Engagement Across the HIV Care Continuum: Development of and Protocol for an Innovative Couples-based Approach (Partner Steps).

PubMed

Bazzi, Angela Robertson; Fergus, Kirkpatrick B; Stephenson, Rob; Finneran, Catherine A; Coffey-Esquivel, Julia; Hidalgo, Marco A; Hoehnle, Sam; Sullivan, Patrick S; Garofalo, Robert; Mimiaga, Matthew J

2016-08-25

An estimated one- to two-thirds of new human immunodeficiency virus (HIV) infections among US men who have sex with men (MSM) occur within the context of primary partnerships. Thus, HIV interventions that recognize and harness the power of relationships are needed. Increasingly, HIV prevention efforts are being directed toward improving engagement across the HIV care continuum from testing to linkage to care, antiretroviral therapy (ART) adherence, engagement in care, and viral suppression. However, to our knowledge, no behavioral interventions have attempted to address the HIV care continuum using a dyadic approach. The objective of this paper is to describe the development of and protocol for an innovative couples-based approach to improving treatment adherence and engagement in care among HIV serodiscordant and concordant HIV-positive same sex male couples in the United States. We developed the Partner Steps intervention by drawing from relationship-oriented theory, existing efficacious individual-level ART adherence interventions, couple-focused HIV prevention interventions, and expert consultation. We incorporated new content to address all aspects of the HIV care continuum (eg, linkage to and retention in care) and to draw on relationship strengths through interactive activities. The resulting theory-based Partner Steps intervention is delivered by a trained bachelors-level counselor (interventionist) over 2 in-person sessions with male-male dyads in which at least 1 partner has recent suboptimal engagement in HIV care. Each session is designed to use relationship strengths to increase motivation for HIV care and treatment, and cover sequential intervention "steps" relating to specific challenges in HIV care engagement and barriers to ART adherence. For each step, couples work with a trained interventionist to identify their unique challenges, actively problem-solve with the interventionist, and articulate and commit to working together to implement a plan in which each partner agrees to complete specific tasks. We drew on theory and evidence to develop novel intervention strategies that leverage strengths of relationships to address engagement across the entire HIV care continuum. We provide details on intervention development and content that may be of use to researchers as well as medical and mental health professionals for whom a dyadic approach to HIV prevention and care may best suit their patient population.

Hydro-mechanically coupled finite-element analysis of the stability of a fractured-rock slope using the equivalent continuum approach: a case study of planned reservoir banks in Blaubeuren, Germany

NASA Astrophysics Data System (ADS)

Song, Jie; Dong, Mei; Koltuk, Serdar; Hu, Hui; Zhang, Luqing; Azzam, Rafig

2018-05-01

Construction works associated with the building of reservoirs in mountain areas can damage the stability of adjacent valley slopes. Seepage processes caused by the filling and drawdown operations of reservoirs also affect the stability of the reservoir banks over time. The presented study investigates the stability of a fractured-rock slope subjected to seepage forces in the lower basin of a planned pumped-storage hydropower (PSH) plant in Blaubeuren, Germany. The investigation uses a hydro-mechanically coupled finite-element analyses. For this purpose, an equivalent continuum model is developed by using a representative elementary volume (REV) approach. To determine the minimum required REV size, a large number of discrete fracture networks are generated using Monte Carlo simulations. These analyses give a REV size of 28 × 28 m, which is sufficient to represent the equivalent hydraulic and mechanical properties of the investigated fractured-rock mass. The hydro-mechanically coupled analyses performed using this REV size show that the reservoir operations in the examined PSH plant have negligible effect on the adjacent valley slope.

An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

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

2008-01-01

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin; Saether, Erik; Glaessgen, Edward H/.

2008-01-01

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Electromagnetic-continuum-induced nonlinearity

NASA Astrophysics Data System (ADS)

Matsko, Andrey B.; Vyatchanin, Sergey P.

2018-05-01

A nonrelativistic Hamiltonian describing interaction between a mechanical degree of freedom and radiation pressure is commonly used as an ultimate tool for studying system behavior in optomechanics. This Hamiltonian is derived from the equation of motion of a mechanical degree of freedom and the optical wave equation with time-varying boundary conditions. We show that this approach is deficient for studying higher-order nonlinear effects in an open resonant optomechanical system. Optomechanical interaction induces a large mechanical nonlinearity resulting from a strong dependence of the power of the light confined in the optical cavity on the mechanical degrees of freedom of the cavity due to coupling with electromagnetic continuum. This dissipative nonlinearity cannot be inferred from the standard Hamiltonian formalism.

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

PubMed Central

Yan, Zhi; Jiang, Liying

2017-01-01

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

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

PubMed

Yan, Zhi; Jiang, Liying

2017-01-26

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

Homoclinic snaking in the discrete Swift-Hohenberg equation

NASA Astrophysics Data System (ADS)

Kusdiantara, R.; Susanto, H.

2017-12-01

We consider the discrete Swift-Hohenberg equation with cubic and quintic nonlinearity, obtained from discretizing the spatial derivatives of the Swift-Hohenberg equation using central finite differences. We investigate the discretization effect on the bifurcation behavior, where we identify three regions of the coupling parameter, i.e., strong, weak, and intermediate coupling. Within the regions, the discrete Swift-Hohenberg equation behaves either similarly or differently from the continuum limit. In the intermediate coupling region, multiple Maxwell points can occur for the periodic solutions and may cause irregular snaking and isolas. Numerical continuation is used to obtain and analyze localized and periodic solutions for each case. Theoretical analysis for the snaking and stability of the corresponding solutions is provided in the weak coupling region.

Finite-rate chemistry effects upon convective and radiative heating of an atmospheric entry vehicle. [reentry aerothermochemistry

NASA Technical Reports Server (NTRS)

Guillermo, P.

1975-01-01

A mathematical model of the aerothermochemical environment along the stagnation line of a planetary return spacecraft using an ablative thermal protection system was developed and solved for conditions typical of atmospheric entry from planetary missions. The model, implemented as a FORTRAN 4 computer program, was designed to predict viscous, reactive and radiative coupled shock layer structure and the resulting body heating rates. The analysis includes flow field coupling with the ablator surface, binary diffusion, coupled line and continuum radiative and equilibrium or finite rate chemistry effects. The gas model used includes thermodynamic, transport, kinetic and radiative properties of air and ablation product species, including 19 chemical species and 16 chemical reactions. Specifically, the impact of nonequilibrium chemistry effects upon stagnation line shock layer structure and body heating rates was investigated.

Stability of entrainment of a continuum of coupled oscillators

DOE PAGES

Snyder, Jordan; Zlotnik, Anatoly; Hagberg, Aric

2017-10-05

Complex natural and engineered systems are ubiquitous, and their behavior is challenging to characterize and control. Here, we examine the design of the entrainment process for an uncountably infinite collection of coupled phase oscillators that are all subject to the same periodic driving signal. In the absence of coupling, an appropriately designed input can result in each oscillator attaining the frequency of the driving signal, with a phase offset determined by its natural frequency. We also consider a special case of interacting oscillators in which the coupling tends to destabilize the phase configuration to which the driving signal would sendmore » the collection in the absence of coupling. In this setting, we derive stability results that characterize the trade-off between the effects of driving and coupling, and compare these results to the well-known Kuramoto model of a collection of free-running coupled oscillators.« less

Stability of entrainment of a continuum of coupled oscillators

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

Snyder, Jordan; Zlotnik, Anatoly; Hagberg, Aric

Complex natural and engineered systems are ubiquitous, and their behavior is challenging to characterize and control. Here, we examine the design of the entrainment process for an uncountably infinite collection of coupled phase oscillators that are all subject to the same periodic driving signal. In the absence of coupling, an appropriately designed input can result in each oscillator attaining the frequency of the driving signal, with a phase offset determined by its natural frequency. We also consider a special case of interacting oscillators in which the coupling tends to destabilize the phase configuration to which the driving signal would sendmore » the collection in the absence of coupling. In this setting, we derive stability results that characterize the trade-off between the effects of driving and coupling, and compare these results to the well-known Kuramoto model of a collection of free-running coupled oscillators.« less

Equation of state in 2 + 1 flavor QCD at high temperatures

DOE PAGES

Bazavov, A.; Petreczky, P.; Weber, J. H.

2018-01-31

We calculate the Equation of State at high temperatures in 2+1 flavor QCD using the highly improved staggered quark (HISQ) action. We study the lattice spacing dependence of the pressure at high temperatures using lattices with temporal extent N(tau) = 6, 8, 10 and 12 and perform continuum extrapolations. We also give a continuum estimate for the Equation of State up to temperatures T = 2 GeV, which are then compared with results of the weak-coupling calculations. We find a reasonably good agreement with the weak-coupling calculations at the highest temperatures.

Equation of state in 2 + 1 flavor QCD at high temperatures

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

Bazavov, A.; Petreczky, P.; Weber, J. H.

We calculate the Equation of State at high temperatures in 2+1 flavor QCD using the highly improved staggered quark (HISQ) action. We study the lattice spacing dependence of the pressure at high temperatures using lattices with temporal extent N(tau) = 6, 8, 10 and 12 and perform continuum extrapolations. We also give a continuum estimate for the Equation of State up to temperatures T = 2 GeV, which are then compared with results of the weak-coupling calculations. We find a reasonably good agreement with the weak-coupling calculations at the highest temperatures.

Electron capture in collisions of S4+ with atomic hydrogen

NASA Astrophysics Data System (ADS)

Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-06-01

Charge transfer processes due to collisions of ground state S4+(3s2 1S) ions with atomic hydrogen are investigated for energies between 1 meV u-1 and 10 MeV u-1 using the quantum mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC) and continuum distorted wave methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially stripped S3+ excited classical states. Hydrogen target isotope effects are explored and rate coefficients for temperatures between 100 and 106 K are also presented.

Advanced dielectric continuum model of preferential solvation

NASA Astrophysics Data System (ADS)

Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail

2009-01-01

A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.

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

NASA Astrophysics Data System (ADS)

Owocki, Stanley P.; Sundqvist, Jon O.

2018-03-01

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

The limits of the nuclear landscape explored by the relativistic continuum Hartree-Bogoliubov theory

NASA Astrophysics Data System (ADS)

Xia, X. W.; Lim, Y.; Zhao, P. W.; Liang, H. Z.; Qu, X. Y.; Chen, Y.; Liu, H.; Zhang, L. F.; Zhang, S. Q.; Kim, Y.; Meng, J.

2018-05-01

The ground-state properties of nuclei with 8 ⩽ Z ⩽ 120 from the proton drip line to the neutron drip line have been investigated using the spherical relativistic continuum Hartree-Bogoliubov (RCHB) theory with the relativistic density functional PC-PK1. With the effects of the continuum included, there are totally 9035 nuclei predicted to be bound, which largely extends the existing nuclear landscapes predicted with other methods. The calculated binding energies, separation energies, neutron and proton Fermi surfaces, root-mean-square (rms) radii of neutron, proton, matter, and charge distributions, ground-state spins and parities are tabulated. The extension of the nuclear landscape obtained with RCHB is discussed in detail, in particular for the neutron-rich side, in comparison with the relativistic mean field calculations without pairing correlations and also other predicted landscapes. It is found that the coupling between the bound states and the continuum due to the pairing correlations plays an essential role in extending the nuclear landscape. The systematics of the separation energies, radii, densities, potentials and pairing energies of the RCHB calculations are also discussed. In addition, the α-decay energies and proton emitters based on the RCHB calculations are investigated.

Color rendering based on a plasmon fullerene cavity.

PubMed

Tsai, Fu-Cheng; Weng, Cheng-Hsi; Chen, Yu Lim; Shih, Wen-Pin; Chang, Pei-Zen

2018-04-16

Fullerene in the plasmon fullerene cavity is utilized to propagate plasmon energy in order to break the confinement of the plasmonic coupling effect, which relies on the influential near-field optical region. It acts as a plasmonic inductor for coupling gold nano-islands to the gold film; the separation distances of the upper and lower layers are longer than conventional plasmonic cavities. This coupling effect causes the discrete and continuum states to cooperate together in a cavity and produces asymmetric curve lines in the spectra, producing a hybridized resonance. The effect brings about a bright and saturated displaying film with abundant visible colors. In addition, the reflection spectrum is nearly omnidirectional, shifting by only 5% even when the incident angle changes beyond ± 60°. These advantages allow plasmon fullerene cavities to be applied to reflectors, color filters, visible chromatic sensors, and large-area display.

Harmonic oscillator representation in the theory of scattering and nuclear reactions

NASA Technical Reports Server (NTRS)

Smirnov, Yuri F.; Shirokov, A. M.; Lurie, Yuri, A.; Zaitsev, S. A.

1995-01-01

The following questions, concerning the application of the harmonic oscillator representation (HOR) in the theory of scattering and reactions, are discussed: the formulation of the scattering theory in HOR; exact solutions of the free motion Schroedinger equation in HOR; separable expansion of the short range potentials and the calculation of the phase shifts; 'isolated states' as generalization of the Wigner-von Neumann bound states embedded in continuum; a nuclear coupled channel problem in HOR; and the description of true three body scattering in HOR. As an illustration the soft dipole mode in the (11)Li nucleus is considered in a frame of the (9)Li+n+n cluster model taking into account of three body continuum effects.

A Dyadic Behavioral Intervention to Optimize Same Sex Male Couples’ Engagement Across the HIV Care Continuum: Development of and Protocol for an Innovative Couples-based Approach (Partner Steps)

PubMed Central

2016-01-01

Background An estimated one- to two-thirds of new human immunodeficiency virus (HIV) infections among US men who have sex with men (MSM) occur within the context of primary partnerships. Thus, HIV interventions that recognize and harness the power of relationships are needed. Increasingly, HIV prevention efforts are being directed toward improving engagement across the HIV care continuum from testing to linkage to care, antiretroviral therapy (ART) adherence, engagement in care, and viral suppression. However, to our knowledge, no behavioral interventions have attempted to address the HIV care continuum using a dyadic approach. Objective The objective of this paper is to describe the development of and protocol for an innovative couples-based approach to improving treatment adherence and engagement in care among HIV serodiscordant and concordant HIV-positive same sex male couples in the United States. Methods We developed the Partner Steps intervention by drawing from relationship-oriented theory, existing efficacious individual-level ART adherence interventions, couple-focused HIV prevention interventions, and expert consultation. We incorporated new content to address all aspects of the HIV care continuum (eg, linkage to and retention in care) and to draw on relationship strengths through interactive activities. Results The resulting theory-based Partner Steps intervention is delivered by a trained bachelors-level counselor (interventionist) over 2 in-person sessions with male-male dyads in which at least 1 partner has recent suboptimal engagement in HIV care. Each session is designed to use relationship strengths to increase motivation for HIV care and treatment, and cover sequential intervention “steps” relating to specific challenges in HIV care engagement and barriers to ART adherence. For each step, couples work with a trained interventionist to identify their unique challenges, actively problem-solve with the interventionist, and articulate and commit to working together to implement a plan in which each partner agrees to complete specific tasks. Conclusions We drew on theory and evidence to develop novel intervention strategies that leverage strengths of relationships to address engagement across the entire HIV care continuum. We provide details on intervention development and content that may be of use to researchers as well as medical and mental health professionals for whom a dyadic approach to HIV prevention and care may best suit their patient population. PMID:27562905

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

NASA Astrophysics Data System (ADS)

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

2008-09-01

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

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

ERIC Educational Resources Information Center

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

2017-01-01

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

On magnetoelectric coupling at equilibrium in continua with microstructure

NASA Astrophysics Data System (ADS)

Romeo, Maurizio

2017-10-01

A theory of micromorphic continua, applied to electromagnetic solids, is exploited to study magnetoelectric effects at equilibrium. Microcurrents are modeled by the microgyration tensor of stationary micromotions, compatibly with the balance equations for null microdeformation. The equilibrium of the continuum subject to electric and magnetic fields is reformulated accounting for electric multipoles which are related to microdeformation by evolution equations. Polarization and magnetization are derived for uniform fields under the micropolar reduction in terms of microstrain and octupole structural parameters. Nonlinear dependance on the electromagnetic fields is evidenced, compatibly with known theoretical and experimental results on magnetoelectric coupling.

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

NASA Astrophysics Data System (ADS)

Delgado-Buscalioni, Rafael; Coveney, Peter V.

2006-03-01

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

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

NASA Technical Reports Server (NTRS)

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

2011-01-01

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

Coupled incompressible Smoothed Particle Hydrodynamics model for continuum-based modelling sediment transport

NASA Astrophysics Data System (ADS)

Pahar, Gourabananda; Dhar, Anirban

2017-04-01

A coupled solenoidal Incompressible Smoothed Particle Hydrodynamics (ISPH) model is presented for simulation of sediment displacement in erodible bed. The coupled framework consists of two separate incompressible modules: (a) granular module, (b) fluid module. The granular module considers a friction based rheology model to calculate deviatoric stress components from pressure. The module is validated for Bagnold flow profile and two standardized test cases of sediment avalanching. The fluid module resolves fluid flow inside and outside porous domain. An interaction force pair containing fluid pressure, viscous term and drag force acts as a bridge between two different flow modules. The coupled model is validated against three dambreak flow cases with different initial conditions of movable bed. The simulated results are in good agreement with experimental data. A demonstrative case considering effect of granular column failure under full/partial submergence highlights the capability of the coupled model for application in generalized scenario.

RETRACTED: Theoretical study of electronic properties and isotope effects in the UV absorption spectrum of disulfur

NASA Astrophysics Data System (ADS)

Sarka, Karolis; Danielache, Sebastian O.; Kondorskiy, Alexey; Nanbu, Shinkoh

2017-05-01

This article has been retracted: please see Elsevier Policy on Article Withdrawal (http://www.elsevier.com/locate/withdrawalpolicy) This article has been retracted at the request of the Authors because of a large amount of errors caused by incorrect interpretation of the potential energy curve boundaries by the data processing functions in their close-coupling algorithm, producing incorrect wavefunctions for the continuum region in the absorption spectrum. The spectrum calculated using the incorrect wavefunctions introduced periodic fluctuation in the absorption cross-section seen in the original article, which results in erroneous isotopic fractionation values. The updated spectra calculated after fixing the issues features a smooth continuum band, removing all false artifacts from isotopic effect analysis, producing significantly different results from the ones in this original article. The authors will submit the corrected data in a new article.

Radiation of partially ionized atomic hydrogen

NASA Technical Reports Server (NTRS)

Soon, W. H.; Kunc, J. A.

1990-01-01

A nonlinear collisional-radiative model for determination of production of electrons, positive and negative ions, excited atoms, and spectral and continuum line intensities in stationary partially ionized atomic hydrogen is presented. Transport of radiation is included by coupling the rate equations for production of the electrons, ions, and excited atoms with the radiation escape factors, which are not constant but depend on plasma conditions. It is found that the contribution of the negative ion emission to the total continuum emission can be important. Comparison of the calculated total continuum emission coefficient, including the negative ion emission, is in good agreement with experimental results.

Mechanism of asymmetric lineshape broadening in GaAs1-xNx Raman spectra

NASA Astrophysics Data System (ADS)

Mialitsin, Aleksej; Fluegel, Brian; Ptak, Aaron; Mascarenhas, Angelo

2012-07-01

Resonance Raman spectroscopy is used to probe the asymmetric broadening of the LO phonon linewidth in a dilute GaAs1-xNx alloy (x=0.41%). Electronic Raman scattering from a broad continuum is observed that gets enhanced concurrently with the LO phonon linewidth under resonance. The Fano interaction between the LO phonon and the electronic continuum is used to develop a model that satisfactorily explains the origin of the asymmetric LO phonon linewidth broadening in this abnormal alloy as arising due to coupling between the discrete and the continuum configurations.

Simulation of electron-proton coupling with a Monte Carlo method: application to cytochrome c3 using continuum electrostatics.

PubMed Central

Baptista, A M; Martel, P J; Soares, C M

1999-01-01

A new method is presented for simulating the simultaneous binding equilibrium of electrons and protons on protein molecules, which makes it possible to study the full equilibrium thermodynamics of redox and protonation processes, including electron-proton coupling. The simulations using this method reflect directly the pH and electrostatic potential of the environment, thus providing a much closer and realistic connection with experimental parameters than do usual methods. By ignoring the full binding equilibrium, calculations usually overlook the twofold effect that binding fluctuations have on the behavior of redox proteins: first, they affect the energy of the system by creating partially occupied sites; second, they affect its entropy by introducing an additional empty/occupied site disorder (here named occupational entropy). The proposed method is applied to cytochrome c3 of Desulfovibrio vulgaris Hildenborough to study its redox properties and electron-proton coupling (redox-Bohr effect), using a continuum electrostatic method based on the linear Poisson-Boltzmann equation. Unlike previous studies using other methods, the full reduction order of the four hemes at physiological pH is successfully predicted. The sites more strongly involved in the redox-Bohr effect are identified by analysis of their titration curves/surfaces and the shifts of their midpoint redox potentials and pKa values. Site-site couplings are analyzed using statistical correlations, a method much more realistic than the usual analysis based on direct interactions. The site found to be more strongly involved in the redox-Bohr effect is propionate D of heme I, in agreement with previous studies; other likely candidates are His67, the N-terminus, and propionate D of heme IV. Even though the present study is limited to equilibrium conditions, the possible role of binding fluctuations in the concerted transfer of protons and electrons under nonequilibrium conditions is also discussed. The occupational entropy contributions to midpoint redox potentials and pKa values are computed and shown to be significant. PMID:10354425

Ultrastrong coupling of a single artificial atom to an electromagnetic continuum in the nonperturbative regime

NASA Astrophysics Data System (ADS)

Forn-Díaz, P.; García-Ripoll, J. J.; Peropadre, B.; Orgiazzi, J.-L.; Yurtalan, M. A.; Belyansky, R.; Wilson, C. M.; Lupascu, A.

2017-01-01

The study of light-matter interaction has led to important advances in quantum optics and enabled numerous technologies. Over recent decades, progress has been made in increasing the strength of this interaction at the single-photon level. More recently, a major achievement has been the demonstration of the so-called strong coupling regime, a key advancement enabling progress in quantum information science. Here, we demonstrate light-matter interaction over an order of magnitude stronger than previously reported, reaching the nonperturbative regime of ultrastrong coupling (USC). We achieve this using a superconducting artificial atom tunably coupled to the electromagnetic continuum of a one-dimensional waveguide. For the largest coupling, the spontaneous emission rate of the atom exceeds its transition frequency. In this USC regime, the description of atom and light as distinct entities breaks down, and a new description in terms of hybrid states is required. Beyond light-matter interaction itself, the tunability of our system makes it a promising tool to study a number of important physical systems, such as the well-known spin-boson and Kondo models.

Moving up the continuum of hope: developing a theory of hope and understanding its influence in couples therapy.

PubMed

Ward, David B; Wampler, Karen S

2010-04-01

For years therapists have suggested that hope is an important catalyst in the process of change. This study takes a grounded theory approach to address the need for a clearer conceptualization of hope, and to place interventions that increase hope within a therapeutic context so that therapists know how and when to use those interventions. Fifteen active and experienced marriage and family therapists from across the United States participated in hour-long phone interviews about hope in couples therapy. Moving Up the Continuum of Hope emerged as the core category from the grounded theory analysis of the data. This category represents a process, with general and specific conditions and consequences that increase a couple's level of hope. This study serves as a foundation for future process research on couples therapy, as well as research on hope in other contexts (e.g., individual and family therapy) and with other perspectives (e.g., clients).

Charge Transfer in Collisions of S^4+ with He.

NASA Astrophysics Data System (ADS)

Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-05-01

Charge transfer processes due to collisions of ground state S^4+ ions with atomic helium were investigated for energies between 0.1 meV/u and 10 MeV/u. Total and state-selective cross sections and rate coefficients were obtained utilizing the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were also explored. Previous data are limited to an earlier Landau-Zener calculation of the total rate coefficient for which our results are two orders of magnitude larger. An observed multichannel interference effect in the MOCC results will also be discussed.

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

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

Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr; Jacquemin, Denis; Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5

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 ofmore » interest in organic optoelectronics, wet chemistry, and biology.« less

Coulomb bound states of strongly interacting photons

DOE PAGES

Maghrebi, M. F.; Gullans, Michael J.; Bienias, P.; ...

2015-09-16

We show that two photons coupled to Rydberg states via electromagnetically induced transparency (EIT) can interact via an effective Coulomb potential. The interaction then gives rise to a continuum of two-body bound states. Within the continuum, metastable bound states are distinguished in analogy with quasi-bound states tunneling through a potential barrier. We find multiple branches of metastable bound states whose energy spectrum is governed by the Coulomb problem, thus obtaining a photonic analogue of the hydrogen atom. These states propagate with a negative group velocity in the medium, which allows for a simple preparation and detection scheme, before they slowlymore » decay to pairs of bound Rydberg atoms. As a result, we verify the metastability and backward propagation of these Coulomb bound states with exact numerical simulations.« less

Continuum simulations of acetylcholine consumption by acetylcholinesterase: a Poisson-Nernst-Planck approach.

PubMed

Zhou, Y C; Lu, Benzhuo; Huber, Gary A; Holst, Michael J; McCammon, J Andrew

2008-01-17

The Poisson-Nernst-Planck (PNP) equation provides a continuum description of electrostatic-driven diffusion and is used here to model the diffusion and reaction of acetylcholine (ACh) with acetylcholinesterase (AChE) enzymes. This study focuses on the effects of ion and substrate concentrations on the reaction rate and rate coefficient. To this end, the PNP equations are numerically solved with a hybrid finite element and boundary element method at a wide range of ion and substrate concentrations, and the results are compared with the partially coupled Smoluchowski-Poisson-Boltzmann model. The reaction rate is found to depend strongly on the concentrations of both the substrate and ions; this is explained by the competition between the intersubstrate repulsion and the ionic screening effects. The reaction rate coefficient is independent of the substrate concentration only at very high ion concentrations, whereas at low ion concentrations the behavior of the rate depends strongly on the substrate concentration. Moreover, at physiological ion concentrations, variations in substrate concentration significantly affect the transient behavior of the reaction. Our results offer a reliable estimate of reaction rates at various conditions and imply that the concentrations of charged substrates must be coupled with the electrostatic computation to provide a more realistic description of neurotransmission and other electrodiffusion and reaction processes.

Particle-Based Methods for Multiscale Modeling of Blood Flow in the Circulation and in Devices: Challenges and Future Directions

PubMed Central

Yamaguchi, Takami; Ishikawa, Takuji; Imai, Y.; Matsuki, N.; Xenos, Mikhail; Deng, Yuefan; Bluestein, Danny

2010-01-01

A major computational challenge for a multiscale modeling is the coupling of disparate length and timescales between molecular mechanics and macroscopic transport, spanning the spatial and temporal scales characterizing the complex processes taking place in flow-induced blood clotting. Flow and pressure effects on a cell-like platelet can be well represented by a continuum mechanics model down to the order of the micrometer level. However, the molecular effects of adhesion/aggregation bonds are on the order of nanometer. A successful multiscale model of platelet response to flow stresses in devices and the ensuing clotting responses should be able to characterize the clotting reactions and their interactions with the flow. This paper attempts to describe a few of the computational methods that were developed in recent years and became available to researchers in the field. They differ from traditional approaches that dominate the field by expanding on prevailing continuum-based approaches, or by completely departing from them, yielding an expanding toolkit that may facilitate further elucidation of the underlying mechanisms of blood flow and the cellular response to it. We offer a paradigm shift by adopting a multidisciplinary approach with fluid dynamics simulations coupled to biophysical and biochemical transport. PMID:20336827

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

NASA Astrophysics Data System (ADS)

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

2014-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-09-01

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

The limits of the nuclear landscape explored by the relativistic continuum Hartree–Bogoliubov theory

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

Xia, X. W.; Lim, Y.; Zhao, P. W.

The ground-state properties of nuclei with 8more » $$\\leqslant$$ Z $$\\leqslant$$ 120 from the proton drip line to the neutron drip line have been investigated using the relativistic continuum Hartree-Bogoliubov (RCHB) theory with the relativistic density functional PC-PK1. With the effects of the continuum included, there are totally 9035 nuclei predicted to be bound, which largely extends the existing nuclear landscapes predicted with other methods. The calculated binding energies, separation energies, neutron and proton Fermi surfaces, root-mean-square (rms) radii of neutron, proton, matter, and charge distributions, ground-state spins and parities are tabulated. The extension of the nuclear landscape obtained with RCHB is discussed in detail, in particular for the neutron-rich side, in comparison with the relativistic mean field calculations without pairing correlations and also other predicted landscapes. Here, it is found that the coupling between the bound states and the continuum due to the pairing correlations plays an essential role in extending the nuclear landscape. The systematics of the separation energies, radii, densities, potentials and pairing energies of the RCHB calculations are also discussed. In addition, the α-decay energies and proton emitters based on the RCHB calculations are investigated.« less

Filters for Improvement of Multiscale Data from Atomistic Simulations

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

Gardner, David J.; Reynolds, Daniel R.

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

Filters for Improvement of Multiscale Data from Atomistic Simulations

DOE PAGES

Gardner, David J.; Reynolds, Daniel R.

2017-01-05

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

The limits of the nuclear landscape explored by the relativistic continuum Hartree–Bogoliubov theory

DOE PAGES

Xia, X. W.; Lim, Y.; Zhao, P. W.; ...

2017-11-01

The ground-state properties of nuclei with 8more » $$\\leqslant$$ Z $$\\leqslant$$ 120 from the proton drip line to the neutron drip line have been investigated using the relativistic continuum Hartree-Bogoliubov (RCHB) theory with the relativistic density functional PC-PK1. With the effects of the continuum included, there are totally 9035 nuclei predicted to be bound, which largely extends the existing nuclear landscapes predicted with other methods. The calculated binding energies, separation energies, neutron and proton Fermi surfaces, root-mean-square (rms) radii of neutron, proton, matter, and charge distributions, ground-state spins and parities are tabulated. The extension of the nuclear landscape obtained with RCHB is discussed in detail, in particular for the neutron-rich side, in comparison with the relativistic mean field calculations without pairing correlations and also other predicted landscapes. Here, it is found that the coupling between the bound states and the continuum due to the pairing correlations plays an essential role in extending the nuclear landscape. The systematics of the separation energies, radii, densities, potentials and pairing energies of the RCHB calculations are also discussed. In addition, the α-decay energies and proton emitters based on the RCHB calculations are investigated.« less

Ablation and radiation coupled viscous hypersonic shock layers, volume 1

NASA Technical Reports Server (NTRS)

Engel, C. D.

1971-01-01

The results for a stagnation-line analysis of the radiative heating of a phenolic-nylon ablator are presented. The analysis includes flow field coupling with the ablator surface, equilibrium chemistry, a step-function diffusion model and a coupled line and continuum radiation calculation. This report serves as the documentation, i e. users manual and operating instructions for the computer programs listed in the report.

Nonlinear optical spectra having characteristics of Fano interferences in coherently coupled lowest exciton biexciton states in semiconductor quantum dots

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

Gotoh, Hideki, E-mail: gotoh.hideki@lab.ntt.co.jp; Sanada, Haruki; Yamaguchi, Hiroshi

2014-10-15

Optical nonlinear effects are examined using a two-color micro-photoluminescence (micro-PL) method in a coherently coupled exciton-biexciton system in a single quantum dot (QD). PL and photoluminescence excitation spectroscopy (PLE) are employed to measure the absorption spectra of the exciton and biexciton states. PLE for Stokes and anti-Stokes PL enables us to clarify the nonlinear optical absorption properties in the lowest exciton and biexciton states. The nonlinear absorption spectra for excitons exhibit asymmetric shapes with peak and dip structures, and provide a distinct contrast to the symmetric dip structures of conventional nonlinear spectra. Theoretical analyses with a density matrix method indicatemore » that the nonlinear spectra are caused not by a simple coherent interaction between the exciton and biexciton states but by coupling effects among exciton, biexciton and continuum states. These results indicate that Fano quantum interference effects appear in exciton-biexciton systems at QDs and offer important insights into their physics.« less

Chimera and modulated drift states in a ring of nonlocally coupled oscillators with heterogeneous phase lags

NASA Astrophysics Data System (ADS)

Choe, Chol-Ung; Kim, Ryong-Son; Ri, Ji-Song

2017-09-01

We consider a ring of phase oscillators with nonlocal coupling strength and heterogeneous phase lags. We analyze the effects of heterogeneity in the phase lags on the existence and stability of a variety of steady states. A nonlocal coupling with heterogeneous phase lags that allows the system to be solved analytically is suggested and the stability of solutions along the Ott-Antonsen invariant manifold is explored. We present a complete bifurcation diagram for stationary patterns including the uniform drift and modulated drift states as well as chimera state, which reveals that the stable modulated drift state and a continuum of metastable drift states could occur due to the heterogeneity of the phase lags. We verify our theoretical results using the direct numerical simulations of the model system.

The effects of inter-cavity separation on optical coupling in dielectric bispheres.

PubMed

Ashili, Shashanka P; Astratov, Vasily N; Sykes, E Charles H

2006-10-02

The optical coupling between two size-mismatched spheres was studied by using one sphere as a local source of light with whispering gallery modes (WGMs) and detecting the intensity of the light scattered by a second sphere playing the part of a receiver of electromagnetic energy. We developed techniques to control inter-cavity gap sizes between microspheres with ~30nm accuracy. We demonstrate high efficiencies (up to 0.2-0.3) of coupling between two separated cavities with strongly detuned eigenstates. At small separations (<1 microm) between the spheres, the mechanism of coupling is interpreted in terms of the Fano resonance between discrete level (true WGMs excited in a source sphere) and a continuum of "quasi"-WGMs with distorted shape which can be induced in the receiving sphere. At larger separations the spectra detected from the receiving sphere originate from scattering of the radiative modes.

Continuation through Singularity of Continuum Multiphase Algorithms

DTIC Science & Technology

2013-03-01

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

Discrete and continuum links to a nonlinear coupled transport problem of interacting populations

NASA Astrophysics Data System (ADS)

Duong, M. H.; Muntean, A.; Richardson, O. M.

2017-07-01

We are interested in exploring interacting particle systems that can be seen as microscopic models for a particular structure of coupled transport flux arising when different populations are jointly evolving. The scenarios we have in mind are inspired by the dynamics of pedestrian flows in open spaces and are intimately connected to cross-diffusion and thermo-diffusion problems holding a variational structure. The tools we use include a suitable structure of the relative entropy controlling TV-norms, the construction of Lyapunov functionals and particular closed-form solutions to nonlinear transport equations, a hydrodynamics limiting procedure due to Philipowski, as well as the construction of numerical approximates to both the continuum limit problem in 2D and to the original interacting particle systems.

Infrasonic attenuation in the upper mesosphere-lower thermosphere: a comparison between Navier-Stokes and Burnett predictions.

PubMed

Akintunde, Akinjide; Petculescu, Andi

2014-10-01

This paper presents the results of a pilot study comparing the use of continuum and non-continuum fluid dynamics to predict infrasound attenuation in the rarefied lower thermosphere. The continuum approach is embodied by the Navier-Stokes equations, while the non-continuum method is implemented via the Burnett equations [Proc. London Math. Soc. 39, 385-430 (1935); 40, 382-435 (1936)]. In the Burnett framework, the coupling between stress tensor and heat flux affects the dispersion equation, leading to an attenuation coefficient smaller than its Navier-Stokes counterpart by amounts of order 0.1 dB/km at 0.1 Hz, 10 dB/km at 1 Hz, and 100 dB/km at 10 Hz. It has been observed that many measured thermospheric arrivals are stronger than current predictions based on continuum mechanics. In this context, the consistently smaller Burnett-based absorption is cautiously encouraging.

Stiffness Control of Surgical Continuum Manipulators

PubMed Central

Mahvash, Mohsen; Dupont, Pierre E.

2013-01-01

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. PMID:24273466

Validation of an analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals in soil

PubMed Central

2013-01-01

Background The aim of this paper was the validation of a new analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals (Ag, Cd, Co, Cr, Cu, Ni, Pb and Zn) in soil after microwave assisted digestion in aqua regia. Determinations were performed on the ContrAA 300 (Analytik Jena) air-acetylene flame spectrometer equipped with xenon short-arc lamp as a continuum radiation source for all elements, double monochromator consisting of a prism pre-monocromator and an echelle grating monochromator, and charge coupled device as detector. For validation a method-performance study was conducted involving the establishment of the analytical performance of the new method (limits of detection and quantification, precision and accuracy). Moreover, the Bland and Altman statistical method was used in analyzing the agreement between the proposed assay and inductively coupled plasma optical emission spectrometry as standardized method for the multielemental determination in soil. Results The limits of detection in soil sample (3σ criterion) in the high-resolution continuum source flame atomic absorption spectrometry method were (mg/kg): 0.18 (Ag), 0.14 (Cd), 0.36 (Co), 0.25 (Cr), 0.09 (Cu), 1.0 (Ni), 1.4 (Pb) and 0.18 (Zn), close to those in inductively coupled plasma optical emission spectrometry: 0.12 (Ag), 0.05 (Cd), 0.15 (Co), 1.4 (Cr), 0.15 (Cu), 2.5 (Ni), 2.5 (Pb) and 0.04 (Zn). Accuracy was checked by analyzing 4 certified reference materials and a good agreement for 95% confidence interval was found in both methods, with recoveries in the range of 94–106% in atomic absorption and 97–103% in optical emission. Repeatability found by analyzing real soil samples was in the range 1.6–5.2% in atomic absorption, similar with that of 1.9–6.1% in optical emission spectrometry. The Bland and Altman method showed no statistical significant difference between the two spectrometric methods for 95% confidence interval. Conclusions High-resolution continuum source flame atomic absorption spectrometry can be successfully used for the rapid, multielemental determination of hazardous/priority hazardous metals in soil with similar analytical performances to those in inductively coupled plasma optical emission spectrometry. PMID:23452327

Validation of an analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals in soil.

PubMed

Frentiu, Tiberiu; Ponta, Michaela; Hategan, Raluca

2013-03-01

The aim of this paper was the validation of a new analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals (Ag, Cd, Co, Cr, Cu, Ni, Pb and Zn) in soil after microwave assisted digestion in aqua regia. Determinations were performed on the ContrAA 300 (Analytik Jena) air-acetylene flame spectrometer equipped with xenon short-arc lamp as a continuum radiation source for all elements, double monochromator consisting of a prism pre-monocromator and an echelle grating monochromator, and charge coupled device as detector. For validation a method-performance study was conducted involving the establishment of the analytical performance of the new method (limits of detection and quantification, precision and accuracy). Moreover, the Bland and Altman statistical method was used in analyzing the agreement between the proposed assay and inductively coupled plasma optical emission spectrometry as standardized method for the multielemental determination in soil. The limits of detection in soil sample (3σ criterion) in the high-resolution continuum source flame atomic absorption spectrometry method were (mg/kg): 0.18 (Ag), 0.14 (Cd), 0.36 (Co), 0.25 (Cr), 0.09 (Cu), 1.0 (Ni), 1.4 (Pb) and 0.18 (Zn), close to those in inductively coupled plasma optical emission spectrometry: 0.12 (Ag), 0.05 (Cd), 0.15 (Co), 1.4 (Cr), 0.15 (Cu), 2.5 (Ni), 2.5 (Pb) and 0.04 (Zn). Accuracy was checked by analyzing 4 certified reference materials and a good agreement for 95% confidence interval was found in both methods, with recoveries in the range of 94-106% in atomic absorption and 97-103% in optical emission. Repeatability found by analyzing real soil samples was in the range 1.6-5.2% in atomic absorption, similar with that of 1.9-6.1% in optical emission spectrometry. The Bland and Altman method showed no statistical significant difference between the two spectrometric methods for 95% confidence interval. High-resolution continuum source flame atomic absorption spectrometry can be successfully used for the rapid, multielemental determination of hazardous/priority hazardous metals in soil with similar analytical performances to those in inductively coupled plasma optical emission spectrometry.

The dynamics of a forced coupled network of active elements

NASA Astrophysics Data System (ADS)

Parks, Helen F.; Ermentrout, Bard; Rubin, Jonathan E.

2011-03-01

This paper presents the derivation and analysis of mathematical models motivated by the experimental induction of contour phosphenes in the retina. First, a spatially discrete chain of periodically forced coupled oscillators is considered via reduction to a chain of scalar phase equations. Each isolated oscillator locks in a 1:2 manner with the forcing so that there is intrinsic bistability, with activity peaking on either the odd or even cycles of the forcing. If half the chain is started on the odd cycle and half on the even cycle (“split state”), then with sufficiently strong coupling, a wave can be produced that can travel in either direction due to symmetry. Numerical and analytic methods are employed to determine the size of coupling necessary for the split state solution to destabilize such that waves appear. Taking a continuum limit, we reduce the chain to a partial differential equation. We use a Melnikov function to compute, to leading order, the speed of the traveling wave solution to the partial differential equation as a function of the form of coupling and the forcing parameters and compare our result to the numerically computed discrete and continuum wave speeds.

Ternary mixed crystal effects on interface optical phonon and electron-phonon coupling in zinc-blende GaN/AlxGa1-xN spherical quantum dots

NASA Astrophysics Data System (ADS)

Huang, Wen Deng; Chen, Guang De; Yuan, Zhao Lin; Yang, Chuang Hua; Ye, Hong Gang; Wu, Ye Long

2016-02-01

The theoretical investigations of the interface optical phonons, electron-phonon couplings and its ternary mixed effects in zinc-blende spherical quantum dots are obtained by using the dielectric continuum model and modified random-element isodisplacement model. The features of dispersion curves, electron-phonon coupling strengths, and its ternary mixed effects for interface optical phonons in a single zinc-blende GaN/AlxGa1-xN spherical quantum dot are calculated and discussed in detail. The numerical results show that there are three branches of interface optical phonons. One branch exists in low frequency region; another two branches exist in high frequency region. The interface optical phonons with small quantum number l have more important contributions to the electron-phonon interactions. It is also found that ternary mixed effects have important influences on the interface optical phonon properties in a single zinc-blende GaN/AlxGa1-xN quantum dot. With the increase of Al component, the interface optical phonon frequencies appear linear changes, and the electron-phonon coupling strengths appear non-linear changes in high frequency region. But in low frequency region, the frequencies appear non-linear changes, and the electron-phonon coupling strengths appear linear changes.

The Nature of Coupling with Intercollegiate Athletic Departments: Undergraduate Athletic Training Education Program Directors' Perceptions

ERIC Educational Resources Information Center

Roiger, Trevor C.; Card, Karen A.

2012-01-01

Context: Coupling theory, based on a tight-loose continuum, describes the nature of a connection, relationship, or interaction between entities. Understanding the nature of an ATEP's relationship with intercollegiate athletic departments is important to their growth and responsiveness to environmental change. Objective: To determine program…

Singular unlocking transition in the Winfree model of coupled oscillators.

PubMed

Quinn, D Dane; Rand, Richard H; Strogatz, Steven H

2007-03-01

The Winfree model consists of a population of globally coupled phase oscillators with randomly distributed natural frequencies. As the coupling strength and the spread of natural frequencies are varied, the various stable states of the model can undergo bifurcations, nearly all of which have been characterized previously. The one exception is the unlocking transition, in which the frequency-locked state disappears abruptly as the spread of natural frequencies exceeds a critical width. Viewed as a function of the coupling strength, this critical width defines a bifurcation curve in parameter space. For the special case where the frequency distribution is uniform, earlier work had uncovered a puzzling singularity in this bifurcation curve. Here we seek to understand what causes the singularity. Using the Poincaré-Lindstedt method of perturbation theory, we analyze the locked state and its associated unlocking transition, first for an arbitrary distribution of natural frequencies, and then for discrete systems of N oscillators. We confirm that the bifurcation curve becomes singular for a continuum uniform distribution, yet find that it remains well behaved for any finite N , suggesting that the continuum limit is responsible for the singularity.

A hybrid algorithm for coupling partial differential equation and compartment-based dynamics.

PubMed

Harrison, Jonathan U; Yates, Christian A

2016-09-01

Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction-diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing particle numbers. An alternative description of many of these systems can be derived in the diffusive limit as a deterministic, continuum system of partial differential equations (PDEs). Although the numerical solution of such PDEs is, in general, much more efficient than the full stochastic simulation, the deterministic continuum description is generally not valid when copy numbers are low and stochastic effects dominate. Therefore, to take advantage of the benefits of both of these types of models, each of which may be appropriate in different parts of a spatial domain, we have developed an algorithm that can be used to couple these two types of model together. This hybrid coupling algorithm uses an overlap region between the two modelling regimes. By coupling fluxes at one end of the interface and using a concentration-matching condition at the other end, we ensure that mass is appropriately transferred between PDE- and compartment-based regimes. Our methodology gives notable reductions in simulation time in comparison with using a fully stochastic model, while maintaining the important stochastic features of the system and providing detail in appropriate areas of the domain. We test our hybrid methodology robustly by applying it to several biologically motivated problems including diffusion and morphogen gradient formation. Our analysis shows that the resulting error is small, unbiased and does not grow over time. © 2016 The Authors.

A hybrid algorithm for coupling partial differential equation and compartment-based dynamics

PubMed Central

Yates, Christian A.

2016-01-01

Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction–diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing particle numbers. An alternative description of many of these systems can be derived in the diffusive limit as a deterministic, continuum system of partial differential equations (PDEs). Although the numerical solution of such PDEs is, in general, much more efficient than the full stochastic simulation, the deterministic continuum description is generally not valid when copy numbers are low and stochastic effects dominate. Therefore, to take advantage of the benefits of both of these types of models, each of which may be appropriate in different parts of a spatial domain, we have developed an algorithm that can be used to couple these two types of model together. This hybrid coupling algorithm uses an overlap region between the two modelling regimes. By coupling fluxes at one end of the interface and using a concentration-matching condition at the other end, we ensure that mass is appropriately transferred between PDE- and compartment-based regimes. Our methodology gives notable reductions in simulation time in comparison with using a fully stochastic model, while maintaining the important stochastic features of the system and providing detail in appropriate areas of the domain. We test our hybrid methodology robustly by applying it to several biologically motivated problems including diffusion and morphogen gradient formation. Our analysis shows that the resulting error is small, unbiased and does not grow over time. PMID:27628171

9Be scattering with microscopic wave functions and the continuum-discretized coupled-channel method

NASA Astrophysics Data System (ADS)

Descouvemont, P.; Itagaki, N.

2018-01-01

We use microscopic 9Be wave functions defined in a α +α +n multicluster model to compute 9Be+target scattering cross sections. The parameter sets describing 9Be are generated in the spirit of the stochastic variational method, and the optimal solution is obtained by superposing Slater determinants and by diagonalizing the Hamiltonian. The 9Be three-body continuum is approximated by square-integral wave functions. The 9Be microscopic wave functions are then used in a continuum-discretized coupled-channel (CDCC) calculation of 9Be+208Pb and of 9Be+27Al elastic scattering. Without any parameter fitting, we obtain a fair agreement with experiment. For a heavy target, the influence of 9Be breakup is important, while it is weaker for light targets. This result confirms previous nonmicroscopic CDCC calculations. One of the main advantages of the microscopic CDCC is that it is based on nucleon-target interactions only; there is no adjustable parameter. The present work represents a first step towards more ambitious calculations involving heavier Be isotopes.

Algorithm refinement for stochastic partial differential equations: II. Correlated systems

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

Alexander, Francis J.; Garcia, Alejandro L.; Tartakovsky, Daniel M.

2005-08-10

We analyze a hybrid particle/continuum algorithm for a hydrodynamic system with long ranged correlations. Specifically, we consider the so-called train model for viscous transport in gases, which is based on a generalization of the random walk process for the diffusion of momentum. This discrete model is coupled with its continuous counterpart, given by a pair of stochastic partial differential equations. At the interface between the particle and continuum computations the coupling is by flux matching, giving exact mass and momentum conservation. This methodology is an extension of our stochastic Algorithm Refinement (AR) hybrid for simple diffusion [F. Alexander, A. Garcia,more » D. Tartakovsky, Algorithm refinement for stochastic partial differential equations: I. Linear diffusion, J. Comput. Phys. 182 (2002) 47-66]. Results from a variety of numerical experiments are presented for steady-state scenarios. In all cases the mean and variance of density and velocity are captured correctly by the stochastic hybrid algorithm. For a non-stochastic version (i.e., using only deterministic continuum fluxes) the long-range correlations of velocity fluctuations are qualitatively preserved but at reduced magnitude.« less

A concurrent multiscale micromorphic molecular dynamics

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

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

2015-04-21

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

“Working together to reach a goal”: MSM's Perceptions of Dyadic HIV Care for Same-Sex Male Couples

PubMed Central

Goldenberg, Tamar; Clarke, Donato; Stephenson, Rob

2014-01-01

Introduction Same-sex serodiscordant male dyads represent a high priority risk group, with approximately one to two-thirds of new HIV infections among MSM attributable to main partnerships. Early initiation and adherence to highly active antiretroviral treatment (HAART) is a key factor in HIV prevention and treatment; however, adherence to HAART in the U.S. is low, with poor retention throughout the continuum of care. This study examines MSM's perceptions of dyadic HIV treatment across the continuum of care to understand preferences for how care may be sought with a partner. Methods We conducted five focus group discussions (FGDs) in Atlanta, GA with 35 men who report being in same-sex male partnerships. Participants discussed perceptions of care using scenarios of a hypothetical same-sex male couple who recently received serodiscordant or seroconcordant positive HIV results. Verbatim transcripts were segmented thematically and systematically analyzed to examine patterns in responses within and between participants and FGDs. Results Participants identified the need for comprehensive dyadic care and differences in care for seroconcordant positive versus serodiscordant couples. Participants described a reciprocal relationship between comprehensive dyadic care and positive relationship dynamics. This combination was described as reinforcing commitment, ultimately leading to increased accountability and treatment adherence. Discussion Results indicate that the act of same-sex male couples “working together to reach a goal” may increase retention to HIV care across the continuum if care is comprehensive, focuses on both individual and dyadic needs, and promotes positive relationship dynamics. PMID:24126448

Study of the coupling between real gas effects and rarefied effects on hypersonic aerodynamics

NASA Astrophysics Data System (ADS)

Chen, Song; Hu, Yuan; Sun, Quanhua

2012-11-01

Hypersonic vehicles travel across the atmosphere at very high speed, and the surrounding gas experiences complicated physical and chemical processes. These processes produce real gas effects at high temperature and rarefied gas effects at high altitude where the two effects are coupled through molecular collisions. In this study, we aim to identify the individual real gas and rarefied gas effects by simulating hypersonic flow over a 2D cylinder, a sphere and a blunted cone using a continuum-based CFD approach and the direct simulation Monte Carlo method. It is found that physical processes such as vibrational excitation and chemical reaction will reduce significantly the shock stand-off distance and flow temperature for flows having small Knudsen number. The calculated skin friction and surface heat flux will decrease when the real gas effects are considered in simulations. The trend, however, gets weakened as the Knudsen number increases. It is concluded that the rarefied gas effects weaken the real gas effects on hypersonic flows.

Quasiparticle-continuum level repulsion in a quantum magnet

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

Plumb, K. W.; Hwang, Kyusung; Qiu, Y.

2015-11-30

When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here,more » we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu 2PO 6.« less

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

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

Zapol, Peter; Bourg, Ian; Criscenti, Louise Jacqueline

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,more » 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.« less

Particle-based methods for multiscale modeling of blood flow in the circulation and in devices: challenges and future directions. Sixth International Bio-Fluid Mechanics Symposium and Workshop March 28-30, 2008 Pasadena, California.

PubMed

Yamaguchi, Takami; Ishikawa, Takuji; Imai, Y; Matsuki, N; Xenos, Mikhail; Deng, Yuefan; Bluestein, Danny

2010-03-01

A major computational challenge for a multiscale modeling is the coupling of disparate length and timescales between molecular mechanics and macroscopic transport, spanning the spatial and temporal scales characterizing the complex processes taking place in flow-induced blood clotting. Flow and pressure effects on a cell-like platelet can be well represented by a continuum mechanics model down to the order of the micrometer level. However, the molecular effects of adhesion/aggregation bonds are on the order of nanometer. A successful multiscale model of platelet response to flow stresses in devices and the ensuing clotting responses should be able to characterize the clotting reactions and their interactions with the flow. This paper attempts to describe a few of the computational methods that were developed in recent years and became available to researchers in the field. They differ from traditional approaches that dominate the field by expanding on prevailing continuum-based approaches, or by completely departing from them, yielding an expanding toolkit that may facilitate further elucidation of the underlying mechanisms of blood flow and the cellular response to it. We offer a paradigm shift by adopting a multidisciplinary approach with fluid dynamics simulations coupled to biophysical and biochemical transport.

Parametric excitation of multiple resonant radiations from localized wavepackets

PubMed Central

Conforti, Matteo; Trillo, Stefano; Mussot, Arnaud; Kudlinski, Alexandre

2015-01-01

Fundamental physical phenomena such as laser-induced ionization, driven quantum tunneling, Faraday waves, Bogoliubov quasiparticle excitations, and the control of new states of matter rely on time-periodic driving of the system. A remarkable property of such driving is that it can induce the localized (bound) states to resonantly couple to the continuum. Therefore experiments that allow for enlightening and controlling the mechanisms underlying such coupling are of paramount importance. We implement such an experiment in a special optical fiber characterized by a dispersion oscillating along the propagation coordinate, which mimics “time”. The quasi-momentum associated with such periodic perturbation is responsible for the efficient coupling of energy from the localized wave-packets (solitons in anomalous dispersion and shock fronts in normal dispersion) sustained by the fiber nonlinearity, into free-running linear dispersive waves (continuum) at multiple resonant frequencies. Remarkably, the observed resonances can be explained by means of a unified approach, regardless of the fact that the localized state is a soliton-like pulse or a shock front. PMID:25801054

Continuum Thermodynamics - Part II: Applications and Examples

NASA Astrophysics Data System (ADS)

Albers, Bettina; Wilmanski, Krzysztof

The intention by writing Part II of the book on continuum thermodynamics was the deepening of some issues covered in Part I as well as a development of certain skills in dealing with practical problems of oscopic processes. However, the main motivation for this part is the presentation of main facets of thermodynamics which appear when interdisciplinary problems are considered. There are many monographs on the subjects of solid mechanics and thermomechanics, on fluid mechanics and on coupled fields but most of them cover only special problems in great details which are characteristic for the chosen field. It is rather seldom that relations between these fields are discussed. This concerns, for instance, large deformations of the skeleton of porous materials with diffusion (e.g. lungs), couplings of deformable particles with the fluid motion in suspensions, couplings of adsorption processes and chemical reactions in immiscible mixtures with diffusion, various multi-component aspects of the motion, e.g. of avalanches, such as segregation processes, etc...

Strong coupling between 0D and 2D modes in optical open microcavities

NASA Astrophysics Data System (ADS)

Trichet, A. A. P.; Dolan, P. R.; Smith, J. M.

2018-02-01

We present a study of the coupling between confined modes and continuum states in an open microcavity system. The confined states are the optical modes of a plano-concave Fabry-Pérot cavity while the continuum states are the propagating modes in a surrounding planar cavity. The length tunability of the open cavity system allows to study the evolution of localised modes as they are progressively deconfined and coupled to the propagating modes. We observe an anti-crossing between the confined and propagating modes proving that mode-mixing takes place in between these two families of modes, and identify 0D-2D mixed modes which exhibit reduced loss compared with their highly localised counterparts. For practical design, we investigate the details of the microcavity shape that can be used to engineer the degree of mode-mixing. This study discusses for the first time experimentally and theoretically how light confinement arises in planar micromirrors and is of interest for the realisation of chip-based extended microphotonics using open cavities.

Coulomb-interaction induced coupling of Landau levels in intrinsic and modulation-doped quantum wells

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

Paul, J.; Stevens, C. E.; Zhang, H.

We have performed two-dimensional Fourier transform spectroscopy on intrinsic and modulation doped quantum wells in external magnetic fields up to 10 T. In the undoped sample, the strong Coulomb interactions and the increasing separations of the electron and hole charge distributions with increasing magnetic fields lead to a nontrivial in-plane dispersion of the magneto-excitons. Thus, the discrete and degenerate Landau levels are coupled to a continuum. The signature of this continuum is the emergence of elongated spectral line shapes at the Landau level energies, which are exposed by the multidimensional nature of our technique. Surprisingly, the elongation of the peaksmore » is completely absent in the lowest Landau level spectra obtained from the modulation doped quantum well at high fields.« less

Coulomb-interaction induced coupling of Landau levels in intrinsic and modulation-doped quantum wells

DOE PAGES

Paul, J.; Stevens, C. E.; Zhang, H.; ...

2017-06-28

We have performed two-dimensional Fourier transform spectroscopy on intrinsic and modulation doped quantum wells in external magnetic fields up to 10 T. In the undoped sample, the strong Coulomb interactions and the increasing separations of the electron and hole charge distributions with increasing magnetic fields lead to a nontrivial in-plane dispersion of the magneto-excitons. Thus, the discrete and degenerate Landau levels are coupled to a continuum. The signature of this continuum is the emergence of elongated spectral line shapes at the Landau level energies, which are exposed by the multidimensional nature of our technique. Surprisingly, the elongation of the peaksmore » is completely absent in the lowest Landau level spectra obtained from the modulation doped quantum well at high fields.« less

Coulomb-interaction induced coupling of Landau levels in intrinsic and modulation-doped quantum wells

NASA Astrophysics Data System (ADS)

Paul, J.; Stevens, C. E.; Zhang, H.; Dey, P.; McGinty, D.; McGill, S. A.; Smith, R. P.; Reno, J. L.; Turkowski, V.; Perakis, I. E.; Hilton, D. J.; Karaiskaj, D.

2017-06-01

We have performed two-dimensional Fourier transform spectroscopy on intrinsic and modulation doped quantum wells in external magnetic fields up to 10 T. In the undoped sample, the strong Coulomb interactions and the increasing separations of the electron and hole charge distributions with increasing magnetic fields lead to a nontrivial in-plane dispersion of the magneto-excitons. Thus, the discrete and degenerate Landau levels are coupled to a continuum. The signature of this continuum is the emergence of elongated spectral line shapes at the Landau level energies, which are exposed by the multidimensional nature of our technique. Surprisingly, the elongation of the peaks is completely absent in the lowest Landau level spectra obtained from the modulation doped quantum well at high fields.

Testing a Model of Healthy Marriage/Healthy Relationships: The Prediction of Parenting and Child Well-Being

ERIC Educational Resources Information Center

Shambleau, Krista M.

2010-01-01

Federally funded Healthy Marriage Initiative (HMI) programs provide marriage education as well as other services to low-income diverse individuals and couples at many points along the marital continuum with improving children's well-being as the overarching purpose. These programs need appropriate measures of healthy marriage for couples with…

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

NASA Astrophysics Data System (ADS)

Xu, Zexuan; Hu, Bill

2016-04-01

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

Porter-Thomas distribution in unstable many-body systems

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

Volya, Alexander

We use the continuum shell model approach to explore the resonance width distribution in unstable many-body systems. The single-particle nature of a decay, the few-body character of the interaction Hamiltonian, and the collectivity that emerges in nonstationary systems due to the coupling to the continuum of reaction states are discussed. Correlations between the structures of the parent and daughter nuclear systems in the common Fock space are found to result in deviations of decay width statistics from the Porter-Thomas distribution.

Continuum electromechanical modeling of protein-membrane interactions

NASA Astrophysics Data System (ADS)

Zhou, Y. C.; Lu, Benzhuo; Gorfe, Alemayehu A.

2010-10-01

A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the electrostatic solvation energy of the system, and equilibrium membrane deformation is obtained by minimizing the electroelastic energy functional with respect to the dielectric interface. The model is illustrated with the systems with increasing geometry complexity and captures the sensitivity of membrane curvature to the permanent and mobile charge distributions.

Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.

PubMed

de Lima, Guilherme Ferreira; Duarte, Hélio Anderson; Pliego, Josefredo R

2010-12-09

A new dynamical discrete/continuum solvation model was tested for NH(4)(+) and OH(-) ions in water solvent. The method is similar to continuum solvation models in a sense that the linear response approximation is used. However, different from pure continuum models, explicit solvent molecules are included in the inner shell, which allows adequate treatment of specific solute-solvent interactions present in the first solvation shell, the main drawback of continuum models. Molecular dynamics calculations coupled with SCC-DFTB method are used to generate the configurations of the solute in a box with 64 water molecules, while the interaction energies are calculated at the DFT level. We have tested the convergence of the method using a variable number of explicit water molecules and it was found that even a small number of waters (as low as 14) are able to produce converged values. Our results also point out that the Born model, often used for long-range correction, is not reliable and our method should be applied for more accurate calculations.

Edge states in gated bilayer-monolayer graphene ribbons and bilayer domain walls

NASA Astrophysics Data System (ADS)

Mirzakhani, M.; Zarenia, M.; Peeters, F. M.

2018-05-01

Using the effective continuum model, the electron energy spectrum of gated bilayer graphene with a step-like region of decoupled graphene layers at the edge of the sample is studied. Different types of coupled-decoupled interfaces are considered, i.e., zigzag (ZZ) and armchair junctions, which result in significant different propagating states. Two non-valley-polarized conducting edge states are observed for ZZ type, which are mainly located around the ZZ-ended graphene layers. Additionally, we investigated both BA-BA and BA-AB domain walls in the gated bilayer graphene within the continuum approximation. Unlike the BA-BA domain wall, which exhibits gapped insulating behaviour, the domain walls surrounded by different stackings of bilayer regions feature valley-polarized edge states. Our findings are consistent with other theoretical calculations, such as from the tight-binding model and first-principles calculations, and agree with experimental observations.

Simulation of neoclassical transport with the continuum gyrokinetic code COGENT

DOE PAGES

Dorf, M. A.; Cohen, R. H.; Dorr, M.; ...

2013-01-25

The development of the continuum gyrokinetic code COGENT for edge plasma simulations is reported. The present version of the code models a nonlinear axisymmetric 4D (R, v∥, μ) gyrokinetic equation coupled to the long-wavelength limit of the gyro-Poisson equation. Here, R is the particle gyrocenter coordinate in the poloidal plane, and v∥ and μ are the guiding center velocity parallel to the magnetic field and the magnetic moment, respectively. The COGENT code utilizes a fourth-order finite-volume (conservative) discretization combined with arbitrary mapped multiblock grid technology (nearly field-aligned on blocks) to handle the complexity of tokamak divertor geometry with high accuracy.more » Furthermore, topics presented are the implementation of increasingly detailed model collision operators, and the results of neoclassical transport simulations including the effects of a strong radial electric field characteristic of a tokamak pedestal under H-mode conditions.« less

Resonance--Continuum Interference in Light Higgs Boson Production at a Photon Collider

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

Dixon, Lance J.; Sofianatos, Yorgos; /SLAC /Stanford U., Phys. Dept.

2009-01-06

We study the effect of interference between the Standard Model Higgs boson resonance and the continuum background in the process {gamma}{gamma} {yields} H {yields} b{bar b} at a photon collider. Taking into account virtual gluon exchange between the final-state quarks, we calculate the leading corrections to the height of the resonance for the case of a light (m{sub H} < 160 GeV) Higgs boson. We find that the interference is destructive and around 0.1-0.2% of the peak height, depending on the mass of the Higgs and the scattering angle. This suppression is smaller by an order of magnitude than themore » anticipated experimental accuracy at a photon collider. However, the fractional suppression can be significantly larger if the Higgs coupling to b quarks is increased by physics beyond the Standard Model.« less

Determination of gold and cobalt dopants in advanced materials based on tin oxide by slurry sampling high-resolution continuum source graphite furnace atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Filatova, Daria G.; Eskina, Vasilina V.; Baranovskaya, Vasilisa B.; Vladimirova, Svetlana A.; Gaskov, Alexander M.; Rumyantseva, Marina N.; Karpov, Yuri A.

2018-02-01

A novel approach is developed for the determination of Co and Au dopants in advanced materials based on tin oxide using high-resolution continuum source graphite furnace atomic absorption spectrometry (HR CS GFAAS) with direct slurry sampling. Sodium carboxylmethylcellulose (Na-CMC) is an effective stabilizer for diluted suspensions. Use Na-CMC allows to transfer the analytes into graphite furnace completely and reproducibly. The relative standard deviation obtained by HR CS GFAAS was not higher than 4%. Accuracy was proven by means inductively coupled plasma mass spectrometry (ICP-MS) in solutions after decomposition as a comparative technique. To determine Au and Co in the volume of SnO2, the acid decomposition conditions (HCl, HF) of the samples were suggested by means of an autoclave in a microwave oven.

Effect of periodic fluctuation of soil particle rotation resistance on interface shear behaviour

NASA Astrophysics Data System (ADS)

Ebrahimian, Babak; Noorzad, Asadollah

2010-06-01

The interface behaviour between infinite extended narrow granular layer and bounding structure is numerically investigated using finite element method. The micro-polar (Cosserat) continuum approach within the framework of elasto-plasticity is employed to remove the numerical difficulties caused by strain-softening of materials in classical continuum mechanics. Mechanical properties of cohesionless granular soil are described with Lade's model enhanced with polar terms including Cosserat rotations, curvatures and couple stresses via mean grain diameter as the internal length. The main attention of paper is laid on the influence of spatial periodic fluctuation of rotation resistance of soil particles interlocked with the surface of bounding structure on evolution and location of shear band developed inside granular body. The finite element results demonstrate that the location and evolution of shear localization in granular body is strongly affected by prescribed non-uniform micro-polar kinematic boundary conditions along the interface.

Fano resonances in photonic crystal nanobeams side-coupled with nanobeam cavities

NASA Astrophysics Data System (ADS)

Meng, Zi-Ming; Liang, Anhui; Li, Zhi-Yuan

2017-05-01

Fano resonances usually arise when a narrow resonance or discrete state and a broad resonance or continuum state are coupled. In this paper, we theoretically and numerically study asymmetric Fano line shape realized in a photonic crystal nanobeam (PCN) side-coupled with a photonic crystal nanobeam cavity (PCNC). Asymmetric transmission profiles with a transmission peak and a transmission valley are obtained for a low index concentrated cavity mode. The transmission valley, associated with the destructive interference, of our PCN-PCNC structures is deeper than that of a waveguide or Fabry-Perot resonator side-coupled with a PCNC structure. Through changing the position of the photonic band gap (PBG) of the PCN, we can utilize the high or low frequency band edge modes and the Fano transmission profiles can be further controlled. The transmission spectra of our PCN-PCNC structures can be well fitted by the Fano resonance formula and agree qualitatively with the prediction made by the temporal coupled mode theory. By using the band edge modes of the PCN as the continuum state instead of a usual broad resonance, we have demonstrated a new way to generate a prominent Fano resonance. Our PCN-PCNC structures are compact and feasible to achieve large-scale high-performance integrated photonic devices, such as optical modulators or switches.

Trampoline Effect: Observations and Modeling

NASA Astrophysics Data System (ADS)

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].

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

NASA Astrophysics Data System (ADS)

Gur, Sourav

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

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics

PubMed Central

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

2015-01-01

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

Fermi’s golden rule, the origin and breakdown of Markovian master equations, and the relationship between oscillator baths and the random matrix model

NASA Astrophysics Data System (ADS)

Santra, Siddhartha; Cruikshank, Benjamin; Balu, Radhakrishnan; Jacobs, Kurt

2017-10-01

Fermi’s golden rule applies to a situation in which a single quantum state \\vert \\psi> is coupled to a near-continuum. This ‘quasi-continuum coupling’ structure results in a rate equation for the population of \\vert \\psi> . Here we show that the coupling of a quantum system to the standard model of a thermal environment, a bath of harmonic oscillators, can be decomposed into a ‘cascade’ made up of the quasi-continuum coupling structures of Fermi’s golden rule. This clarifies the connection between the physics of the golden rule and that of a thermal bath, and provides a non-rigorous but physically intuitive derivation of the Markovian master equation directly from the former. The exact solution to the Hamiltonian of the golden rule, known as the Bixon-Jortner model, generalized for an asymmetric spectrum, provides a window on how the evolution induced by the bath deviates from the master equation as one moves outside the Markovian regime. Our analysis also reveals the relationship between the oscillator bath and the ‘random matrix model’ (RMT) of a thermal bath. We show that the cascade structure is the one essential difference between the two models, and the lack of it prevents the RMT from generating transition rates that are independent of the initial state of the system. We suggest that the cascade structure is one of the generic elements of thermalizing many-body systems.

Bottom-up modeling of damage in heterogeneous quasi-brittle solids

NASA Astrophysics Data System (ADS)

Rinaldi, Antonio

2013-03-01

The theoretical modeling of multisite cracking in quasi-brittle materials is a complex damage problem, hard to model with traditional methods of fracture mechanics due to its multiscale nature and to strain localization induced by microcracks interaction. Macroscale "effective" elastic models can be conveniently applied if a suitable Helmholtz free energy function is identified for a given material scenario. Del Piero and Truskinovsky (Continuum Mech Thermodyn 21:141-171, 2009), among other authors, investigated macroscale continuum solutions capable of matching—in a top-down view—the phenomenology of the damage process for quasi-brittle materials regardless of the microstructure. On the contrary, this paper features a physically based solution method that starts from the direct consideration of the microscale properties and, in a bottom-up view, recovers a continuum elastic description. This procedure is illustrated for a simple one-dimensional problem of this type, a bar modeled stretched by an axial displacement, where the bar is modeled as a 2D random lattice of decohesive spring elements of finite strength. The (microscale) data from simulations are used to identify the "exact" (macro-) damage parameter and to build up the (macro-) Helmholtz function for the equivalent elastic model, bridging the macroscale approach by Del Piero and Truskinovsky. The elastic approach, coupled with microstructural knowledge, becomes a more powerful tool to reproduce a broad class of macroscopic material responses by changing the convexity-concavity of the Helmholtz energy. The analysis points out that mean-field statistics are appropriate prior to damage localization but max-field statistics are better suited in the softening regime up to failure, where microstrain fluctuation needs to be incorporated in the continuum model. This observation is of consequence to revise mean-field damage models from literature and to calibrate Nth gradient continuum models.

Onset transition to cold nuclear matter from lattice QCD with heavy quarks.

PubMed

Fromm, M; Langelage, J; Lottini, S; Neuman, M; Philipsen, O

2013-03-22

Lattice QCD at finite density suffers from a severe sign problem, which has so far prohibited simulations of the cold and dense regime. Here we study the onset of nuclear matter employing a three-dimensional effective theory derived by combined strong coupling and hopping expansions, which is valid for heavy but dynamical quarks and has a mild sign problem only. Its numerical evaluations agree between a standard Metropolis and complex Langevin algorithm, where the latter is free of the sign problem. Our continuum extrapolated data approach a first order phase transition at μ(B) ≈ m(B) as the temperature approaches zero. An excellent description of the data is achieved by an analytic solution in the strong coupling limit.

Breakup effects on alpha spectroscopic factors of 16O

NASA Astrophysics Data System (ADS)

Adhikari, S.; Basu, C.; Sugathan, P.; Jhinghan, A.; Behera, B. R.; Saneesh, N.; Kaur, G.; Thakur, M.; Mahajan, R.; Dubey, R.; Mitra, A. K.

2017-01-01

The triton angular distribution for the 12C(7Li,t)16O* reaction is measured at 20 MeV, populating discrete states of 16O. Continuum discretized coupled reaction channel calculations are used to to extract the alpha spectroscopic properties of 16O states instead of the distorted wave born approximation theory to include the effects of breakup on the transfer process. The alpha reduced width, spectroscopic factors and the asymptotic normalization constant (ANC) of 16O states are extracted. The error in the spectroscopic factor is about 35% and in that of the ANC about 27%.

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

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

Chen, Li; Wang, Mengyi; Kang, Qinjun

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

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

DOE PAGES

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

2018-04-26

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

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Prediction Of Formability In Sheet Metal Forming Processes Using A Local Damage Model

NASA Astrophysics Data System (ADS)

Teixeira, P.; Santos, Abel; César Sá, J.; Andrade Pires, F.; Barata da Rocha, A.

2007-05-01

The formability in sheet metal forming processes is mainly conditioned by ductile fracture resulting from geometric instabilities due to necking and strain localization. The macroscopic collapse associated with ductile failure is a result of internal degradation described throughout metallographic observations by the nucleation, growth and coalescence of voids and micro-cracks. Damage influences and is influenced by plastic deformation and therefore these two dissipative phenomena should be coupled at the constitutive level. In this contribution, Lemaitre's ductile damage model is coupled with Hill's orthotropic plasticity criterion. The coupling between damaging and material behavior is accounted for within the framework of Continuum Damage Mechanics (CDM). The resulting constitutive equations are implemented in the Abaqus/Explicit code, for the prediction of fracture onset in sheet metal forming processes. The damage evolution law takes into account the important effect of micro-crack closure, which dramatically decreases the rate of damage growth under compressive paths.

Continuum strong-coupling expansion of Yang-Mills theory: quark confinement and infra-red slavery

NASA Astrophysics Data System (ADS)

Mansfield, Paul

1994-04-01

We solve Schrödinger's equation for the ground-state of four-dimensional Yang-Mills theory as an expansion in inverse powers of the coupling. Expectation values computed with the leading-order approximation are reduced to a calculation in two-dimensional Yang-Mills theory which is known to confine. Consequently the Wilson loop in the four-dimensional theory obeys an area law to leading order and the coupling becomes infinite as the mass scale goes to zero.

Microfluidics: Science and Engineering at the Edge of the Continuum

NASA Astrophysics Data System (ADS)

Breuer, Kenny

2002-11-01

The widespread growth of microengineering and the development of a new generation of micron- and nanometer scale diagnostic techniques has focussed much recent attention on the mechanics of fluids at the micron and sub-micron scale. Challenges with both scientific and engineering relevance have been raised by this activity, ranging from the prediction of viscous damping and lubrication effects in MEMS to the design of microengines to the understanding of bacterial propulsion. Identifying and addressing these challenges form the basis of this talk. >From a scientific perspective, a question that refuses to die is that of the applicability of the continuum hypothesis, and the possible existence of new physical phenomena only observable in small systems. To be brief, the reports of the demise of the Navier-Stokes equations are greatly exaggerated and to illustrate this we will review the more recent work on near-continuum fluid mechanics in micron and sub-micron scale devices with an emphasis on our own experiments on the breakdown of the continuum description in both gaseous and liquid flows. From an engineering perspective, the tight coupling between fluids, structures and manufacturing result in flows characterized by unfamiliar parameter regimes and unconventional geometries. We will look at several examples of such microfluidic engineering, drawn from MEMS (inertial instruments, microengines) and biology (bacterial propulsion) that illustrate the the unique design challenges that we encounter in microfluidic devices and the solutions (and lack of solutions) to these problems.

A multiscale MD-FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure.

PubMed

Kojic, M; Milosevic, M; Kojic, N; Kim, K; Ferrari, M; Ziemys, A

2014-02-01

Mass transport by diffusion within composite materials may depend not only on internal microstructural geometry, but also on the chemical interactions between the transported substance and the material of the microstructure. Retrospectively, there is a gap in methods and theory to connect material microstructure properties with macroscale continuum diffusion characteristics. Here we present a new hierarchical multiscale model for diffusion within composite materials that couples material microstructural geometry and interactions between diffusing particles and the material matrix. This model, which bridges molecular dynamics (MD) and the finite element (FE) method, is employed to construct a continuum diffusion model based on a novel numerical homogenization procedure. The procedure is general and robust for evaluating constitutive material parameters of the continuum model. These parameters include the traditional bulk diffusion coefficients and, additionally, the distances from the solid surface accounting for surface interaction effects. We implemented our models to glucose diffusion through the following two geometrical/material configurations: tightly packed silica nanospheres, and a complex fibrous structure surrounding nanospheres. Then, rhodamine 6G diffusion analysis through an aga-rose gel network was performed, followed by a model validation using our experimental results. The microstructural model, numerical homogenization and continuum model offer a new platform for modeling and predicting mass diffusion through complex biological environment and within composite materials that are used in a wide range of applications, like drug delivery and nanoporous catalysts.

A multiscale MD–FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure

PubMed Central

Kojic, M.; Milosevic, M.; Kojic, N.; Kim, K.; Ferrari, M.; Ziemys, A.

2014-01-01

Mass transport by diffusion within composite materials may depend not only on internal microstructural geometry, but also on the chemical interactions between the transported substance and the material of the microstructure. Retrospectively, there is a gap in methods and theory to connect material microstructure properties with macroscale continuum diffusion characteristics. Here we present a new hierarchical multiscale model for diffusion within composite materials that couples material microstructural geometry and interactions between diffusing particles and the material matrix. This model, which bridges molecular dynamics (MD) and the finite element (FE) method, is employed to construct a continuum diffusion model based on a novel numerical homogenization procedure. The procedure is general and robust for evaluating constitutive material parameters of the continuum model. These parameters include the traditional bulk diffusion coefficients and, additionally, the distances from the solid surface accounting for surface interaction effects. We implemented our models to glucose diffusion through the following two geometrical/material configurations: tightly packed silica nanospheres, and a complex fibrous structure surrounding nanospheres. Then, rhodamine 6G diffusion analysis through an aga-rose gel network was performed, followed by a model validation using our experimental results. The microstructural model, numerical homogenization and continuum model offer a new platform for modeling and predicting mass diffusion through complex biological environment and within composite materials that are used in a wide range of applications, like drug delivery and nanoporous catalysts. PMID:24578582

Strong Local-Nonlocal Coupling for Integrated Fracture Modeling

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

Littlewood, David John; Silling, Stewart A.; Mitchell, John A.

Peridynamics, a nonlocal extension of continuum mechanics, is unique in its ability to capture pervasive material failure. Its use in the majority of system-level analyses carried out at Sandia, however, is severely limited, due in large part to computational expense and the challenge posed by the imposition of nonlocal boundary conditions. Combined analyses in which peridynamics is em- ployed only in regions susceptible to material failure are therefore highly desirable, yet available coupling strategies have remained severely limited. This report is a summary of the Laboratory Directed Research and Development (LDRD) project "Strong Local-Nonlocal Coupling for Inte- grated Fracture Modeling,"more » completed within the Computing and Information Sciences (CIS) In- vestment Area at Sandia National Laboratories. A number of challenges inherent to coupling local and nonlocal models are addressed. A primary result is the extension of peridynamics to facilitate a variable nonlocal length scale. This approach, termed the peridynamic partial stress, can greatly reduce the mathematical incompatibility between local and nonlocal equations through reduction of the peridynamic horizon in the vicinity of a model interface. A second result is the formulation of a blending-based coupling approach that may be applied either as the primary coupling strategy, or in combination with the peridynamic partial stress. This blending-based approach is distinct from general blending methods, such as the Arlequin approach, in that it is specific to the coupling of peridynamics and classical continuum mechanics. Facilitating the coupling of peridynamics and classical continuum mechanics has also required innovations aimed directly at peridynamic models. Specifically, the properties of peridynamic constitutive models near domain boundaries and shortcomings in available discretization strategies have been addressed. The results are a class of position-aware peridynamic constitutive laws for dramatically improved consistency at domain boundaries, and an enhancement to the meshfree discretization applied to peridynamic models that removes irregularities at the limit of the nonlocal length scale and dramatically improves conver- gence behavior. Finally, a novel approach for modeling ductile failure has been developed, moti- vated by the desire to apply coupled local-nonlocal models to a wide variety of materials, including ductile metals, which have received minimal attention in the peridynamic literature. Software im- plementation of the partial-stress coupling strategy, the position-aware peridynamic constitutive models, and the strategies for improving the convergence behavior of peridynamic models was completed within the Peridigm and Albany codes, developed at Sandia National Laboratories and made publicly available under the open-source 3-clause BSD license.« less

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

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

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

2010-10-01

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

Changing public stigma with continuum beliefs.

PubMed

Corrigan, Patrick W; Schmidt, Annie; Bink, Andrea B; Nieweglowski, Katherine; Al-Khouja, Maya A; Qin, Sang; Discont, Steve

2017-10-01

Given the egregious effect of public stigma on the lives of people with mental illness, researchers have sought to unpack and identify effective components of anti-stigma programs. We expect to show that continuum messages have more positive effect on stigma and affirming attitudes (beliefs that people with mental illness recover and should be personally empowered) than categorical perspectives. The effect of continuum beliefs will interact with contact strategies. A total of 598 research participants were randomly assigned to online presentations representing one of the six conditions: three messages (continuum, categorical, or neutral control) by two processes (education or contact). Participants completed measures of continuum beliefs (as a manipulation check), stigma and affirming attitudes after viewing the condition. Continuum messages had significantly better effect on views that people with mental illness are "different," a finding that interacted with contact. Continuum messages also had better effects on recovery beliefs, once again an effect that interacted significantly with contact. Implications of these findings for improving anti-stigma programs are discussed.

9Be+120Sn scattering at near-barrier energies within a four-body model

NASA Astrophysics Data System (ADS)

Arazi, A.; Casal, J.; Rodríguez-Gallardo, M.; Arias, J. M.; Lichtenthäler Filho, R.; Abriola, D.; Capurro, O. A.; Cardona, M. A.; Carnelli, P. F. F.; de Barbará, E.; Fernández Niello, J.; Figueira, J. M.; Fimiani, L.; Hojman, D.; Martí, G. V.; Martínez Heimman, D.; Pacheco, A. J.

2018-04-01

Cross sections for elastic and inelastic scattering of the weakly bound 9Be nucleus on a 120Sn target have been measured at seven bombarding energies around and above the Coulomb barrier. The elastic angular distributions are analyzed with a four-body continuum-discretized coupled-channels (CDCC) calculation, which considers 9Be as a three-body projectile (α +α +n ). An optical model analysis using the São Paulo potential is also shown for comparison. The CDCC analysis shows that the coupling to the continuum part of the spectrum is important for the agreement with experimental data even at energies around the Coulomb barrier, suggesting that breakup is an important process at low energies. At the highest incident energies, two inelastic peaks are observed at 1.19(5) and 2.41(5) MeV. Coupled-channels (CC) calculations using a rotational model confirm that the first inelastic peak corresponds to the excitation of the 21+ state in 120Sn, while the second one likely corresponds to the excitation of the 31- state.

Strong coupling constant from Adler function in lattice QCD

NASA Astrophysics Data System (ADS)

Hudspith, Renwick J.; Lewis, Randy; Maltman, Kim; Shintani, Eigo

2016-09-01

We compute the QCD coupling constant, αs, from the Adler function with vector hadronic vacuum polarization (HVP) function. On the lattice, Adler function can be measured by the differential of HVP at two different momentum scales. HVP is measured from the conserved-local vector current correlator using nf = 2 + 1 flavor Domain Wall lattice data with three different lattice cutoffs, up to a-1 ≈ 3.14 GeV. To avoid the lattice artifact due to O(4) symmetry breaking, we set the cylinder cut on the lattice momentum with reflection projection onto vector current correlator, and it then provides smooth function of momentum scale for extracted HVP. We present a global fit of the lattice data at a justified momentum scale with three lattice cutoffs using continuum perturbation theory at 𝒪(αs4) to obtain the coupling in the continuum limit at arbitrary scale. We take the running to Z boson mass through the appropriate thresholds, and obtain αs(5)(MZ) = 0.1191(24)(37) where the first is statistical error and the second is systematic one.

Dynamic Effects in the Photoionization of the 6s Subshell of Radon and Nobelium

NASA Astrophysics Data System (ADS)

Keating, David; Manson, Steven; Deshmukh, Pranawa

2017-04-01

Relativistic interactions are very important contributors to atomic properties. Of interest is the alterations made to the wave functions, i.e., the dynamics. These dynamical changes can greatly affect the photoionization cross section of heavy (high Z) atoms. To explore the extent of these dynamic effects a theoretical study of the 6s photoionization cross section of both radon (Z = 86) and nobelium (Z = 102) have been performed using the relativistic random phase approximation (RRPA) methodology. These two cases have been selected because they offer the clearest picture of the effects in question. In order to determine which features in the photoionization cross section are due to relativity, calculations using the (nonrelativistic) random phase approximation with exchange method (RPAE) are performed for comparison. Interchannel coupling can obscure the dynamic effects by ``pulling'' minima out of the discrete spectrum and into the continuum or by inducing minima. Therefore it is necessary to perform calculations without coupling included. This is possible thanks to the RRPA and RPAE codes being able to calculate cross sections with particular channels omitted. Comparisons are presented between calculations with and without interchannel coupling. Work supported by DOE and NSF.

Formulation analysis and computation of an optimization-based local-to-nonlocal coupling method.

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

D'Elia, Marta; Bochev, Pavel Blagoveston

2017-01-01

In this paper, we present an optimization-based coupling method for local and nonlocal continuum models. Our approach couches the coupling of the models into a control problem where the states are the solutions of the nonlocal and local equations, the objective is to minimize their mismatch on the overlap of the local and nonlocal problem domains, and the virtual controls are the nonlocal volume constraint and the local boundary condition. We present the method in the context of Local-to-Nonlocal di usion coupling. Numerical examples illustrate the theoretical properties of the approach.

Quantifying sampling noise and parametric uncertainty in atomistic-to-continuum simulations using surrogate models

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

Salloum, Maher N.; Sargsyan, Khachik; Jones, Reese E.

2015-08-11

We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics (MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We alsomore » consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. As a result, the uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.« less

Continuum damage modeling and simulation of hierarchical dental enamel

NASA Astrophysics Data System (ADS)

Ma, Songyun; Scheider, Ingo; Bargmann, Swantje

2016-05-01

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

A local quasicontinuum method for 3D multilattice crystalline materials: Application to shape-memory alloys

NASA Astrophysics Data System (ADS)

Sorkin, V.; Elliott, R. S.; Tadmor, E. B.

2014-07-01

The quasicontinuum (QC) method, in its local (continuum) limit, is applied to materials with a multilattice crystal structure. Cauchy-Born (CB) kinematics, which accounts for the shifts of the crystal motif, is used to relate atomic motions to continuum deformation gradients. To avoid failures of CB kinematics, QC is augmented with a phonon stability analysis that detects lattice period extensions and identifies the minimum required periodic cell size. This approach is referred to as Cascading Cauchy-Born kinematics (CCB). In this paper, the method is described and developed. It is then used, along with an effective interaction potential (EIP) model for shape-memory alloys, to simulate the shape-memory effect and pseudoelasticity in a finite specimen. The results of these simulations show that (i) the CCB methodology is an essential tool that is required in order for QC-type simulations to correctly capture the first-order phase transitions responsible for these material behaviors, and (ii) that the EIP model adopted in this work coupled with the QC/CCB methodology is capable of predicting the characteristic behavior found in shape-memory alloys.

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.

PubMed

Moncho, Salvador; Autschbach, Jochen

2010-01-12

A benchmark study for relativistic density functional calculations of NMR spin-spin coupling constants has been performed. The test set contained 47 complexes with heavy metal atoms (W, Pt, Hg, Tl, Pb) with a total of 88 coupling constants involving one or two heavy metal atoms. One-, two-, three-, and four-bond spin-spin couplings have been computed at different levels of theory (nonhybrid vs hybrid DFT, scalar vs two-component relativistic). The computational model was based on geometries fully optimized at the BP/TZP scalar relativistic zeroth-order regular approximation (ZORA) and the conductor-like screening model (COSMO) to include solvent effects. The NMR computations also employed the continuum solvent model. Computations in the gas phase were performed in order to assess the importance of the solvation model. The relative median deviations between various computational models and experiment were found to range between 13% and 21%, with the highest-level computational model (hybrid density functional computations including scalar plus spin-orbit relativistic effects, the COSMO solvent model, and a Gaussian finite-nucleus model) performing best.

Magnetic and transport signatures of Rashba spin-orbit coupling on the Kondo lattice model in two dimensional clusters

NASA Astrophysics Data System (ADS)

Riera, Jose

2014-03-01

Motivated by emergent phenomena at oxide surfaces and heterostructures, particularly those involving transition metal oxides with perovskite crystal structure such as LaTiO3/SrTiO3, we examine the Kondo lattice model in the presence of a Rashba spin-orbit coupling (RSOC). Using an array of numerical techniques, under the assumption that the electrons on localized orbitals may be treated as classical continuum spins, we compute various charge, spin and transport properties on square clusters and on ladders at zero and finite temperatures. The main goal is to determine magnetic and transport signatures due to the RSOC. The same model can be used to study at an effective level the combined effect on magnetic and transport properties of Rashba and ferromagnetic moments, such as the ones present at LMnO3/SrMnO3 interfaces. Support from CONICET (ARGENTINA).

Determination of carrier concentration by Fano interference of Raman scattering in heavily doped n-type 4H-SiC

NASA Astrophysics Data System (ADS)

Mitani, Takeshi; Nakashima, Shin-ichi; Kojima, Kazutoshi; Kato, Tomohisa; Okumura, Hajime

2012-08-01

For n-type 4H-SiC crystals with carrier concentrations between 2 × 1017 and 2.5 × 1020 cm-3, Fano interference of the folded transverse acoustic (FTA) doublet modes was observed. The Fano line-shape parameters were shown to vary with carrier concentration. It is proposed that the peak shifts in the FTA modes resulting from interference with an electronic continuum state can be used to measure carrier concentration for n-type 4H-SiC up to 1020 cm-3. In addition, the relative intensity of the FTA doublet modes varies markedly with carrier concentrations above 5 × 1018 cm-3. This suggests that mode coupling occurs between the FTA doublet components. The variation in the intensity ratio is attributed to the intensity transfer between the FTA doublet components. This mode coupling arises from a phonon-phonon interaction via electronic continuum state-phonon interactions.

Effect of initial strain and material nonlinearity on the nonlinear static and dynamic response of graphene sheets

NASA Astrophysics Data System (ADS)

Singh, Sandeep; Patel, B. P.

2018-06-01

Computationally efficient multiscale modelling based on Cauchy-Born rule in conjunction with finite element method is employed to study static and dynamic characteristics of graphene sheets, with/without considering initial strain, involving Green-Lagrange geometric and material nonlinearities. The strain energy density function at continuum level is established by coupling the deformation at continuum level to that at atomic level through Cauchy-Born rule. The atomic interactions between carbon atoms are modelled through Tersoff-Brenner potential. The governing equation of motion obtained using Hamilton's principle is solved through standard Newton-Raphson method for nonlinear static response and Newmark's time integration technique to obtain nonlinear transient response characteristics. Effect of initial strain on the linear free vibration frequencies, nonlinear static and dynamic response characteristics is investigated in detail. The present multiscale modelling based results are found to be in good agreement with those obtained through molecular mechanics simulation. Two different types of boundary constraints generally used in MM simulation are explored in detail and few interesting findings are brought out. The effect of initial strain is found to be greater in linear response when compared to that in nonlinear response.

Meso-scale investigation of anaerobic chemical reactivity of Ti-Al-B powder mixtures under impact loading

NASA Astrophysics Data System (ADS)

Gonzales, Manny; Gurumurthy, Ashok; Gokhale, Arun; Thadhani, Naresh N.

2011-06-01

Impact-initiated anaerobic chemical reactions in Ti-Al-B reactive powder mixtures under uniaxial stress conditions are investigated using a coupled experimental/computational approach. In particular, we characterize the effects of bulk composition on the threshold impact energy to initiate reaction using rod-on-anvil type tests performed on Ti-Al-B powder compacts. Statistical volume elements (SVEs) of different bulk compositions of the powder mixtures are analyzed using the continuum hydrocode CTH to quantify the effects of strain confinement and load configuration on the overall energy of the structure. These SVEs are also validated using one-point correlation functions to characterize the volume fraction and surface area of the constituents. Based on the deformation profiles from the continuum simulations, we investigate the effect of particle size distribution and clustering of Ti and B on the threshold energy required for observed reactivity. The deformation and threshold kinetic energy of the simulated system is compared with published values of the activation energy for Ti+B reactions and Al combustion in air to assess the extent of their impact-initiated reactivity. Funded by DTRA grant No. HDTRA1-10-1-0038

Transition energies and polarizabilities of hydrogen like ions in plasma

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

Das, Madhusmita

2012-09-15

Effect of plasma screening on various properties like transition energy, polarizability (dipole and quadrupole), etc. of hydrogen like ions is studied. The bound and free state wave functions and transition matrix elements are obtained by numerically integrating the radial Schrodinger equation for appropriate plasma potential. We have used adaptive step size controlled Runge-Kutta method to perform the numerical integration. Debye-Huckel potential is used to investigate the variation in transition lines and polarizabilities (dipole and quadrupole) with increasing plasma screening. For a strongly coupled plasma, ion sphere potential is used to show the variation in excitation energy with decreasing ion spheremore » radius. It is observed that plasma screening sets in phenomena like continuum lowering and pressure ionization, which are unique to ions in plasma. Of particular interest is the blue (red) shift in transitions conserving (non-conserving) principal quantum number. The plasma environment also affects the dipole and quadrupole polarizability of ions in a significant manner. The bound state contribution to polarizabilities decreases with increase in plasma density whereas the continuum contribution is significantly enhanced. This is a result of variation in the behavior of bound and continuum state wave functions in the presence of plasma. We have compared the results with existing theoretical and experimental data wherever present.« less

Solvent Effects on the Kinetics of Simple Electrochemical Reactions. I. Comparison of the Behavior of Co(III)/(II) Trisethylenediamine and Ammine Couples with the Predictions of Dielectric Continuum Theory.

DTIC Science & Technology

1981-01-08

lithium perchlorate was dried at -180°C for several days. Tetraethylammonium perchlorate was recrystallized from water and dried in a vacuum oven at...cases the electrolyte composition p, was chosen to be 0.1 M lithium perchlorate or 0.1 M tetraethyl ammonium perchlorate (TEAP). These electrolytes...perchlorate specific adsorption is quite noticeable. Hexafluorophosphate adsorption is sufficiently weak so that small positive values of the potential across

Gauged U(1) clockwork theory

NASA Astrophysics Data System (ADS)

Lee, Hyun Min

2018-03-01

We consider the gauged U (1) clockwork theory with a product of multiple gauge groups and discuss the continuum limit of the theory to a massless gauged U (1) with linear dilaton background in five dimensions. The localization of the lightest state of gauge fields on a site in the theory space naturally leads to exponentially small effective couplings of external matter fields localized away from the site. We discuss the implications of our general discussion with some examples, such as mediators of dark matter interactions, flavor-changing B-meson decays as well as D-term SUSY breaking.

Strong Coupling Continuum QCD

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

Pennington, M. R.

2011-05-23

The Schwinger-Dyson, Bethe-Salpeter system of equations are the link between coloured quarks and gluons, and colourless hadrons and their properties. This talk reviews some aspects of these studies from the infrared behaviour of ghosts to the prediction of electromagnetic form-factors.

Strong Coupling Continuum QCD

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

Michael Pennington

2011-05-01

The Schwinger-Dyson, Bethe-Salpeter system of equations are the link between coloured quarks and gluons, and colourless hadrons and their properties. This talk reviews some aspects of these studies from the infrared behaviour of ghosts to the prediction of electromagnetic form-factors.

Wave-packet continuum-discretization approach to ion-atom collisions including rearrangement: Application to differential ionization in proton-hydrogen scattering

NASA Astrophysics Data System (ADS)

Abdurakhmanov, I. B.; Bailey, J. J.; Kadyrov, A. S.; Bray, I.

2018-03-01

In this work, we develop a wave-packet continuum-discretization approach to ion-atom collisions that includes rearrangement processes. The total scattering wave function is expanded using a two-center basis built from wave-packet pseudostates. The exact three-body Schrödinger equation is converted into coupled-channel differential equations for time-dependent expansion coefficients. In the asymptotic region these time-dependent coefficients represent transition amplitudes for all processes including elastic scattering, excitation, ionization, and electron capture. The wave-packet continuum-discretization approach is ideal for differential ionization studies as it allows one to generate pseudostates with arbitrary energies and distribution. The approach is used to calculate the double differential cross section for ionization in proton collisions with atomic hydrogen. Overall good agreement with experiment is obtained for all considered cases.

Autonomy and couples' joint decision-making in healthcare.

PubMed

Osamor, Pauline E; Grady, Christine

2018-01-11

Respect for autonomy is a key principle in bioethics. However, respecting autonomy in practice is complex because most people define themselves and make decisions influenced by a complex network of social relationships. The extent to which individual autonomy operates for each partner within the context of decision-making within marital or similar relationships is largely unexplored. This paper explores issues related to decision-making by couples (couples' joint decision-making) for health care and the circumstances under which such a practice should be respected as compatible with autonomous decision-making. We discuss the concept of autonomy as it applies to persons and to actions, human interdependency and gender roles in decision-making, the dynamics and outcomes of couples' joint decision-making, and the ethics of couples' joint decision-making. We believe that the extent to which couples' joint decision-making might be deemed ethically acceptable will vary depending on the context. Given that in many traditional marriages the woman is the less dominant partner, we consider a spectrum of scenarios of couples' joint decision-making about a woman's own health care that move from those that are acceptably autonomous to those that are not consistent with respecting the woman's autonomous decision-making. To the extent that there is evidence that both members of a couple understand a decision, intend it, and that neither completely controls the other, couples' joint decision-making should be viewed as consistent with the principle of respect for the woman's autonomy. At the other end of the spectrum are decisions made by the man without the woman's input, representing domination of one partner by the other. We recommend viewing the dynamics of couples' joint decision-making as existing on a continuum of degrees of autonomy. This continuum-based perspective implies that couples' joint decision-making should not be taken at face value but should be assessed against the specific cultural, ethnic, and religious backgrounds and personal circumstances of the individuals in question.

Size effects of 109° domain walls in rhombohedral barium titanate single crystals—A molecular statics analysis

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

Endres, Florian, E-mail: florian.endres@ltm.uni-erlangen.de; Steinmann, Paul, E-mail: paul.steinmann@ltm.uni-erlangen.de

2016-01-14

Ferroelectric functional materials are of great interest in science and technology due to their electromechanically coupled material properties. Therefore, ferroelectrics, such as barium titanate, are modeled and simulated at the continuum scale as well as at the atomistic scale. Due to recent advancements in related manufacturing technologies the modeling and simulation of smart materials at the nanometer length scale is getting more important not only to predict but also fundamentally understand the complex material behavior of such materials. In this study, we analyze the size effects of 109° nanodomain walls in ferroelectric barium titanate single crystals in the rhombohedral phasemore » using a recently proposed extended molecular statics algorithm. We study the impact of domain thicknesses on the spontaneous polarization, the coercive field, and the lattice constants. Moreover, we discuss how the electromechanical coupling of an applied electric field and the introduced strain in the converse piezoelectric effect is affected by the thickness of nanodomains.« less

The effect of structural disorder on guided resonances in photonic crystal slabs studied with terahertz time-domain spectroscopy.

PubMed

Prasad, Tushar; Colvin, Vicki L; Mittleman, Daniel M

2007-12-10

We measure the normal-incidence transmission coefficient of photonic crystal slabs with hexagonal arrays of air holes in silicon. The transmission spectra exhibit sharp resonant features with Fano line shapes. They are produced due to the coupling of the leaky photonic crystal modes, called guided resonances, to the continuum of free-space modes. We investigate the effects of several types of structural disorder on the spectra of these resonances. Our results indicate that guided resonances are very tolerant to disorder in the hole diameter and to interface roughness, but very sensitive to disorder in the lattice periodicity.

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

PubMed

Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

2015-12-08

We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

NASA Astrophysics Data System (ADS)

Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

2018-03-01

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

Measurements of continuum lowering in solid-density plasmas created from elements and compounds

DOE PAGES

Ciricosta, O.; Vinko, S. M.; Barbrel, B.; ...

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. In this study, 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 unaffectedmore » 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. Lastly, the results have implications for the standard approaches to the equation of state calculations.« less

Dynamical error bounds for continuum discretisation via Gauss quadrature rules—A Lieb-Robinson bound approach

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

Woods, M. P.; Centre for Quantum Technologies, National University of Singapore; QuTech, Delft University of Technology, Lorentzweg 1, 2611 CJ Delft

2016-02-15

Instances of discrete quantum systems coupled to a continuum of oscillators are ubiquitous in physics. Often the continua are approximated by a discrete set of modes. We derive error bounds on expectation values of system observables that have been time evolved under such discretised Hamiltonians. These bounds take on the form of a function of time and the number of discrete modes, where the discrete modes are chosen according to Gauss quadrature rules. The derivation makes use of tools from the field of Lieb-Robinson bounds and the theory of orthonormal polynomials.

Strongly localized dark modes in binary discrete media with cubic-quintic nonlinearity within the anti-continuum limit

NASA Astrophysics Data System (ADS)

Taib, L. Abdul; Hadi, M. S. Abdul; Umarov, B. A.

2017-12-01

The existence of dark strongly localized modes of binary discrete media with cubic-quintic nonlinearity is numerically demonstrated by solving the relevant discrete nonlinear Schrödinger equations. In the model, the coupling coefficients between adjacent sites are set to be relatively small representing the anti-continuum limit. In addition, approximated analytical solutions for vectorial solitons with various topologies are derived. Stability analysis of the localized states was performed using the standard linearized eigenfrequency problem. The prediction from the stability analysis are furthermore verified by direct numerical integrations.

Multiscale Transient and Steady-State Study of the Influence of Microstructure Degradation and Chromium Oxide Poisoning on Solid Oxide Fuel Cell Cathode Performance

NASA Astrophysics Data System (ADS)

Li, Guanchen; von Spakovsky, Michael R.; Shen, Fengyu; Lu, Kathy

2018-01-01

Oxygen reduction in a solid oxide fuel cell cathode involves a nonequilibrium process of coupled mass and heat diffusion and electrochemical and chemical reactions. These phenomena occur at multiple temporal and spatial scales, making the modeling, especially in the transient regime, very difficult. Nonetheless, multiscale models are needed to improve the understanding of oxygen reduction and guide cathode design. Of particular importance for long-term operation are microstructure degradation and chromium oxide poisoning both of which degrade cathode performance. Existing methods are phenomenological or empirical in nature and their application limited to the continuum realm with quantum effects not captured. In contrast, steepest-entropy-ascent quantum thermodynamics can be used to model nonequilibrium processes (even those far-from equilibrium) at all scales. The nonequilibrium relaxation is characterized by entropy generation, which can unify coupled phenomena into one framework to model transient and steady behavior. The results reveal the effects on performance of the different timescales of the varied phenomena involved and their coupling. Results are included here for the effects of chromium oxide concentrations on cathode output as is a parametric study of the effects of interconnect-three-phase-boundary length, oxygen mean free path, and adsorption site effectiveness. A qualitative comparison with experimental results is made.

Calculation of continuum damping of Alfvén eigenmodes in tokamak and stellarator equilibria

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

Bowden, G. W.; Hole, M. J.; Könies, A.

2015-09-15

In an ideal magnetohydrodynamic (MHD) plasma, shear Alfvén eigenmodes may experience dissipationless damping due to resonant interaction with the shear Alfvén continuum. This continuum damping can make a significant contribution to the overall growth/decay rate of shear Alfvén eigenmodes, with consequent implications for fast ion transport. One method for calculating continuum damping is to solve the MHD eigenvalue problem over a suitable contour in the complex plane, thereby satisfying the causality condition. Such an approach can be implemented in three-dimensional ideal MHD codes which use the Galerkin method. Analytic functions can be fitted to numerical data for equilibrium quantities inmore » order to determine the value of these quantities along the complex contour. This approach requires less resolution than the established technique of calculating damping as resistivity vanishes and is thus more computationally efficient. The complex contour method has been applied to the three-dimensional finite element ideal MHD Code for Kinetic Alfvén waves. In this paper, we discuss the application of the complex contour technique to calculate the continuum damping of global modes in tokamak as well as torsatron, W7-X and H-1NF stellarator cases. To the authors' knowledge, these stellarator calculations represent the first calculation of continuum damping for eigenmodes in fully three-dimensional equilibria. The continuum damping of global modes in W7-X and H-1NF stellarator configurations investigated is found to depend sensitively on coupling to numerous poloidal and toroidal harmonics.« less

Interference Effects in a Tunable Quantum Point Contact Integrated with an Electronic Cavity

NASA Astrophysics Data System (ADS)

Yan, Chengyu; Kumar, Sanjeev; Pepper, Michael; See, Patrick; Farrer, Ian; Ritchie, David; Griffiths, Jonathan; Jones, Geraint

2017-08-01

We show experimentally how quantum interference can be produced using an integrated quantum system comprising an arch-shaped short quantum wire (or quantum point contact, QPC) of 1D electrons and a reflector forming an electronic cavity. On tuning the coupling between the QPC and the electronic cavity, fine oscillations are observed when the arch QPC is operated in the quasi-1D regime. These oscillations correspond to interference between the 1D states and a state which is similar to the Fabry-Perot state and suppressed by a small transverse magnetic field of ±60 mT . Tuning the reflector, we find a peak in resistance which follows the behavior expected for a Fano resonance. We suggest that this is an interesting example of a Fano resonance in an open system which corresponds to interference at or near the Ohmic contacts due to a directly propagating, reflected discrete path and the continuum states of the cavity corresponding to multiple scattering. Remarkably, the Fano factor shows an oscillatory behavior taking peaks for each fine oscillation, thus, confirming coupling between the discrete and continuum states. The results indicate that such a simple quantum device can be used as building blocks to create more complex integrated quantum circuits for possible applications ranging from quantum-information processing to realizing the fundamentals of complex quantum systems.

Effect of microstructure and THCM processes on fault weakening

NASA Astrophysics Data System (ADS)

Stefanou, I.; Sulem, J.; Rattez, H.

2017-12-01

Field observations of exhumed mature faults and outcrops, i.e. faults that have experienced a large slip, suggest that shear localization occurs in a narrow zone of few millimeters thick or even less inside the fault core. The size of this zone plays a major role in the energy budget of the system as it controls the feedback of the dissipative terms in the energy balance equation.Strain localization in narrow bands can be seen as a bifurcation from the homogeneous deformation solution of the underlying mathematical problem, and is favored by softening behavior. Here we model the shearing of a saturated fault gouge under various multi-physical couplings to investigate the influence of these coupled processes on the softening response. The major drawback of classical continuum theories is that they lead to infinitely narrow shear localized zone. This can be remedied by resorting to Cosserat continuum theory for which constitutive models contain a material length. Moreover, Cosserat models are appropriate for taking into account the granular microstructure of the fault gouge for which the Cosserat material length is naturally related to the grain size of the gouge. Thus, bifurcation analysis of the sheared layer includes the calculation of the evolution of the thickness of the localized zone.A numerical analysis including the effect of shear heating and pore fluid thermal pressurization is performed and the results of the bifurcation analysis are compared to field observations in terms of the localized zone thickness. At high temperature rise, thermally induced mineral transformation such as dehydration of clayey minerals or decomposition of carbonates can occur. The effect of these chemical reactions on the shear band thickness evolution is investigated and the numerical results are compared to observations of the Mt. Maggio fault located in the Northern Apennines of Italy.

Bound and resonance states of the dipolar anion of hydrogen cyanide: Competition between threshold effects and rotation in an open quantum system

DOE PAGES

Fossez, K.; Michel, N.; Nazarewicz, W.; ...

2015-01-12

In this paper, bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN – are studied using a nonadiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and nonresonant scattering continuum. We devise an algorithm to identify the resonant states in the complex energy plane. To characterize spatial distributions of electronic wave functions, we introduce the body-fixed density and use it to assign families of resonant states into collective rotational bands. We find that the nonadiabatic coupling of electronic motion to molecular rotation results in a transition from the strong-coupling to weak-coupling regime.more » In the strong-coupling limit, the electron moving in a subthreshold, spatially extended halo state follows the rotational motion of the molecule. Above the ionization threshold, the electron's motion in a resonance state becomes largely decoupled from molecular rotation. Finally, the widths of resonance-band members depend primarily on the electron orbital angular momentum.« less

Prediction of Size Effects in Notched Laminates Using Continuum Damage Mechanics

NASA Technical Reports Server (NTRS)

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

2007-01-01

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

Charge Mediated Compaction and Rearrangement of Gas-Phase Proteins: A Case Study Considering Two Proteins at Opposing Ends of the Structure-Disorder Continuum

NASA Astrophysics Data System (ADS)

Jhingree, Jacquelyn R.; Bellina, Bruno; Pacholarz, Kamila J.; Barran, Perdita E.

2017-07-01

Charge reduction in the gas phase provides a direct means of manipulating protein charge state, and when coupled to ion mobility mass spectrometry (IM-MS), it is possible to monitor the effect of charge on protein conformation in the absence of solution. Use of the electron transfer reagent 1,3-dicyanobenzene, coupled with IM-MS, allows us to monitor the effect of charge reduction on the conformation of two proteins deliberately chosen from opposite sides of the order to disorder continuum: bovine pancreatic trypsin inhibitor (BPTI) and beta casein. The ordered BPTI presents compact conformers for each of three charge states accompanied by narrow collision cross-section distributions (TWCCSDN2→He). Upon reduction of BPTI, irrespective of precursor charge state, the TWCCSN2→He decreases to a similar distribution as found for the nESI generated ion of identical charge. The behavior of beta casein upon charge reduction is more complex. It presents over a wide charge state range (9-28), and intermediate charge states (13-18) have broad TWCCSDN2→He with multiple conformations, where both compaction and rearrangement are seen. Further, we see that the TWCCSDN2→He of the latter charge states are even affected by the presence of radical anions. Overall, we conclude that the flexible nature of some proteins result in broad conformational distributions comprised of many families, even for single charge states, and the barrier between different states can be easily overcome by an alteration of the net charge.

The Asymptotic Safety Scenario in Quantum Gravity.

PubMed

Niedermaier, Max; Reuter, Martin

2006-01-01

The asymptotic safety scenario in quantum gravity is reviewed, according to which a renormalizable quantum theory of the gravitational field is feasible which reconciles asymptotically safe couplings with unitarity. The evidence from symmetry truncations and from the truncated flow of the effective average action is presented in detail. A dimensional reduction phenomenon for the residual interactions in the extreme ultraviolet links both results. For practical reasons the background effective action is used as the central object in the quantum theory. In terms of it criteria for a continuum limit are formulated and the notion of a background geometry self-consistently determined by the quantum dynamics is presented. Self-contained appendices provide prerequisites on the background effective action, the effective average action, and their respective renormalization flows.

EXAMINATION OF MODEL PREDICTIONS AT DIFFERENT HORIZONTAL GRID RESOLUTIONS

EPA Science Inventory

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

Equivalent-Continuum Modeling With Application to Carbon Nanotubes

NASA Technical Reports Server (NTRS)

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

2002-01-01

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

Puzzling Two-Proton Decay of 67Kr

NASA Astrophysics Data System (ADS)

Wang, S. M.; Nazarewicz, W.

2018-05-01

Ground-state two-proton (2 p ) radioactivity is a rare decay mode found in a few very proton-rich isotopes. The 2 p decay lifetime and properties of emitted protons carry invaluable information on nuclear structure in the presence of a low-lying proton continuum. The recently measured 2 p decay of 67Kr turned out to be unexpectedly fast. Since 67Kr is expected to be a deformed system, we investigate the impact of deformation effects on the 2 p radioactivity. We apply the recently developed Gamow coupled-channel framework, which allows for a precise description of three-body systems in the presence of rotational and vibrational couplings. This is the first application of a three-body approach to a two-nucleon decay from a deformed nucleus. We show that deformation couplings significantly increase the 2 p decay width of 67Kr; this finding explains the puzzling experimental data. The calculated angular proton-proton correlations reflect a competition between 1 p and 2 p decay modes in this nucleus.

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

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

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

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

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

DOE PAGES

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

2016-01-28

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

A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION

PubMed Central

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

2012-01-01

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

Coupling optical and electrical gating for electronic readout of quantum dot dynamics

NASA Astrophysics Data System (ADS)

Vasudevan, Smitha; Walczak, Kamil; Ghosh, Avik W.

2010-08-01

We explore the coherent transfer of electronic signatures from a strongly correlated, optically gated nanoscale quantum dot to a weakly interacting, electrically backgated microscale channel. In this unique side-coupled “ T ” geometry for transport, we predict a mechanism for detecting Rabi oscillations induced in the dot through quantum, rather than electrostatic means. This detection shows up directly in the dc conductance-voltage spectrum as a field-tunable split in the Fano lineshape arising due to interference between the dipole coupled dot states and the channel continuum. The split is further modified by the Coulomb interactions within the dot that influence the detuning of the Rabi oscillations. Furthermore, time resolving the signal we see clear beats when the Rabi frequencies approach the intrinsic Bohr frequencies in the dot. Capturing these coupled dynamics requires attention to memory effects and quantum interference in the channel as well as many-body effects in the dot. We accomplish this coupling by combining a Fock-space master equation for the dot dynamics with the phase-coherent, non-Markovian time-dependent nonequilibrium Green’s function transport formalism in the channel through a properly evaluated self-energy and a Coulomb integral. The strength of the interactions can further be modulated using a backgate that controls the degree of hybridization and charge polarization at the transistor surface.

“The More Support You Have the Better”: Partner Support and Dyadic HIV Care Across the Continuum for Gay and Bisexual Men

PubMed Central

Goldenberg, Tamar; Stephenson, Rob

2015-01-01

Background Gay, bisexual, and other men who have sex with men account for a disproportionate burden of HIV incidence in the United States, with one-third to two-thirds of these new HIV infections occurring within main partnerships. Early initiation and adherence to highly active antiretroviral treatment is a key factor in treating and preventing the transmission of HIV; however, the average rate of adherence in the United States is low. Social support has been examined as a source of improving health for people experiencing a variety of chronic health conditions. This study aims to understand perceptions of how dyadic HIV care could influence partner-specific support for same-sex male couples with a goal of improving adherence. Methods Data were collected from 5 focus group (n = 35) discussions with gay and bisexual men in same-sex male relationships in Atlanta, GA. Participants discussed perceptions of how dyadic HIV care would impact partner support among serodiscordant and seroconcordant HIV-positive same-sex male couples. Verbatim transcripts were segmented thematically and systematically analyzed to examine patterns. Results Participants described how dyadic HIV care can facilitate emotional, informational, and instrumental support at various stages across the continuum of care, depending on partner dynamics. Participants stated that dyadic HIV care can provide an additional “sense of togetherness” and “solidarity” that helps to “alleviate stress.” Conclusions Results suggest that dyadic approaches for HIV care across the continuum may be useful in promoting partner support and improving adherence. Future research should further examine dyadic interventions for HIV treatment among same-sex male couples. PMID:25867781

Steep and flat bandpass filter using linearly chirped and apodized fiber Bragg grating

NASA Astrophysics Data System (ADS)

Wu, Xunqi; Jacquet, Jo"l.; Duan, Guanghua

2010-02-01

The development of new optical systems requires the design of novel components that fulfill the market constraints. In particular, low loss, high optical rejection and low cost narrowband filters can play an important role for the introduction of the Wavelength Division Multiplexing (WDM) technology in the local network. So, a novel fiber filter is proposed in this article, with a special combined apodized Linearly Chirped Fiber Bragg Grating (LCFBG) which presents the preferable flat-top and steep-edge characteristics. In the design, we use a continuum cavity condition which is obtained when the effective round-trip phase of oscillated wavelength band is kept identical over the whole Bragg wavelength range. And the transmission spectra are calculated by the reconstruction of the matrixes with the continuum oscillation condition. Therefore, our works show that the ideal square shaped filter is obtained with a lower chirp value relatively together with symmetric reflectivity on both mirrors. The coupling coefficient of the FBG is adjusted to get the same reflectivity values and then to get a transmission filter close to unity. We have then introduced an apodization function of the filter to get a flatter transfer function. Various apodizations schemes have been tested. In this paper, we design and analyze a type of continuum fiber filter with the cavity formed between mirror and apodized LCFBG as reflectors. We calculate firstly the reflectivity, the transmissivity and the group time delay of LCFBG modeled by a simple and practical Transfer Matrix Method (TMM), and then the cavity is reconstructed by TMM, the length of the oscillated cavity is calculated by the continuum oscillation condition, so the output of transmission from the side of LCFBG is continuous in the corresponded reflected bandwidth of LCFBG. We obtain the results and discuss some characteristics of this type of continuum fiber filter.

Cells competition in tumor growth poroelasticity

NASA Astrophysics Data System (ADS)

Fraldi, Massimiliano; Carotenuto, Angelo R.

2018-03-01

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

A Coupled/Uncoupled Computational Scheme for Deformation and Fatigue Damage Analysis of Unidirectional Metal-Matrix Composites

NASA Technical Reports Server (NTRS)

Wilt, Thomas E.; Arnold, Steven M.; Saleeb, Atef F.

1997-01-01

A fatigue damage computational algorithm utilizing a multiaxial, isothermal, continuum-based fatigue damage model for unidirectional metal-matrix composites has been implemented into the commercial finite element code MARC using MARC user subroutines. Damage is introduced into the finite element solution through the concept of effective stress that fully couples the fatigue damage calculations with the finite element deformation solution. Two applications using the fatigue damage algorithm are presented. First, an axisymmetric stress analysis of a circumferentially reinforced ring, wherein both the matrix cladding and the composite core were assumed to behave elastic-perfectly plastic. Second, a micromechanics analysis of a fiber/matrix unit cell using both the finite element method and the generalized method of cells (GMC). Results are presented in the form of S-N curves and damage distribution plots.

Simulation of granular and gas-solid flows using discrete element method

NASA Astrophysics Data System (ADS)

Boyalakuntla, Dhanunjay S.

2003-10-01

In recent years there has been increased research activity in the experimental and numerical study of gas-solid flows. Flows of this type have numerous applications in the energy, pharmaceuticals, and chemicals process industries. Typical applications include pulverized coal combustion, flow and heat transfer in bubbling and circulating fluidized beds, hopper and chute flows, pneumatic transport of pharmaceutical powders and pellets, and many more. The present work addresses the study of gas-solid flows using computational fluid dynamics (CFD) techniques and discrete element simulation methods (DES) combined. Many previous studies of coupled gas-solid flows have been performed assuming the solid phase as a continuum with averaged properties and treating the gas-solid flow as constituting of interpenetrating continua. Instead, in the present work, the gas phase flow is simulated using continuum theory and the solid phase flow is simulated using DES. DES treats each solid particle individually, thus accounting for its dynamics due to particle-particle interactions, particle-wall interactions as well as fluid drag and buoyancy. The present work involves developing efficient DES methods for dense granular flow and coupling this simulation to continuum simulations of the gas phase flow. Simulations have been performed to observe pure granular behavior in vibrating beds. Benchmark cases have been simulated and the results obtained match the published literature. The dimensionless acceleration amplitude and the bed height are the parameters governing bed behavior. Various interesting behaviors such as heaping, round and cusp surface standing waves, as well as kinks, have been observed for different values of the acceleration amplitude for a given bed height. Furthermore, binary granular mixtures (granular mixtures with two particle sizes) in a vibrated bed have also been studied. Gas-solid flow simulations have been performed to study fluidized beds. Benchmark 2D fluidized bed simulations have been performed and the results have been shown to satisfactorily compare with those published in the literature. A comprehensive study of the effect of drag correlations on the simulation of fluidized beds has been performed. It has been found that nearly all the drag correlations studied make similar predictions of global quantities such as the time-dependent pressure drop, bubbling frequency and growth. In conclusion, discrete element simulation has been successfully coupled to continuum gas-phase. Though all the results presented in the thesis are two-dimensional, the present implementation is completely three dimensional and can be used to study 3D fluidized beds to aid in better design and understanding. Other industrially important phenomena like particle coating, coal gasification etc., and applications in emerging areas such as nano-particle/fluid mixtures can also be studied through this type of simulation. (Abstract shortened by UMI.)

Comprehending isospin breaking effects of X (3872 ) in a Friedrichs-model-like scheme

NASA Astrophysics Data System (ADS)

Zhou, Zhi-Yong; Xiao, Zhiguang

2018-02-01

Recently, we have shown that the X (3872 ) state can be naturally generated as a bound state by incorporating the hadron interactions into the Godfrey-Isgur quark model using a Friedrichs-like model combined with the quark pair creation model, in which the wave function for the X (3872 ) as a combination of the bare c c ¯ state and the continuum states can also be obtained. Under this scheme, we now investigate the isospin-breaking effect of X (3872 ) in its decays to J /ψ π+π- and J /ψ π+π-π0. By coupling its dominant continuum parts to J /ψ ρ and J /ψ ω through the quark rearrangement process, one could obtain the reasonable ratio of B (X (3872 )→J /ψ π+π-π0)/B (X (3872 )→J /ψ π+π-)≃ (0.58 - 0.92 ) . It is also shown that the D ¯D* invariant mass distributions in the B →D ¯D*K decays could be understood qualitatively at the same time. This scheme may provide more insight into the enigmatic nature of the X (3872 ) state.

Counting states and the Hadron Resonance Gas: Does X(3872) count?

NASA Astrophysics Data System (ADS)

Ortega, Pablo G.; Entem, David R.; Fernández, Francisco; Ruiz Arriola, Enrique

2018-06-01

We analyze how the renowned X(3872), a weakly bound state right below the DDbar* threshold, should effectively be included in a hadronic representation of the QCD partition function. This can be decided by analyzing the DDbar* scattering phase-shifts in the JPC =1++ channel and their contribution to the level density in the continuum from which the abundance in a hot medium can be determined. We show that in a purely molecular picture the bound state contribution cancels the continuum providing a vanishing occupation number density at finite temperature and the X (3872) does not count below the Quark-Gluon Plasma crossover happening at T ∼ 150 MeV. In contrast, within a coupled-channels approach, for a non vanishing c c bar content the cancellation does not occur due to the onset of the X (3940) which effectively counts as an elementary particle for temperatures above T ≳ 250 MeV. Thus, a direct inclusion of the X (3872) in the Hadron Resonance Gas is not justified. We also estimate the role of this cancellation in X(3872) production in heavy-ion collision experiments in terms of the corresponding pT distribution due to a finite energy resolution.

Piezoelectricity above the Curie temperature? Combining flexoelectricity and functional grading to enable high-temperature electromechanical coupling

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

Mbarki, R.; Baccam, N.; Dayal, Kaushik

Most technologically relevant ferroelectrics typically lose piezoelectricity above the Curie temperature. This limits their use to relatively low temperatures. In this Letter, exploiting a combination of flexoelectricity and simple functional grading, we propose a strategy for high-temperature electromechanical coupling in a standard thin film configuration. We use continuum modeling to quantitatively demonstrate the possibility of achieving apparent piezoelectric materials with large and temperature-stable electromechanical coupling across a wide temperature range that extends significantly above the Curie temperature. With Barium and Strontium Titanate, as example materials, a significant electromechanical coupling that is potentially temperature-stable up to 900 °C is possible.

Nonlinear transient waves in coupled phase oscillators with inertia.

PubMed

Jörg, David J

2015-05-01

Like the inertia of a physical body describes its tendency to resist changes of its state of motion, inertia of an oscillator describes its tendency to resist changes of its frequency. Here, we show that finite inertia of individual oscillators enables nonlinear phase waves in spatially extended coupled systems. Using a discrete model of coupled phase oscillators with inertia, we investigate these wave phenomena numerically, complemented by a continuum approximation that permits the analytical description of the key features of wave propagation in the long-wavelength limit. The ability to exhibit traveling waves is a generic feature of systems with finite inertia and is independent of the details of the coupling function.

Histidine in Continuum Electrostatics Protonation State Calculations

PubMed Central

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

Spreading of nonmotile bacteria on a hard agar plate: Comparison between agent-based and stochastic simulations

NASA Astrophysics Data System (ADS)

Rana, Navdeep; Ghosh, Pushpita; Perlekar, Prasad

2017-11-01

We study spreading of a nonmotile bacteria colony on a hard agar plate by using agent-based and continuum models. We show that the spreading dynamics depends on the initial nutrient concentration, the motility, and the inherent demographic noise. Population fluctuations are inherent in an agent-based model, whereas for the continuum model we model them by using a stochastic Langevin equation. We show that the intrinsic population fluctuations coupled with nonlinear diffusivity lead to a transition from a diffusion limited aggregation type of morphology to an Eden-like morphology on decreasing the initial nutrient concentration.

Letter: Modeling reactive shock waves in heterogeneous solids at the continuum level with stochastic differential equations

NASA Astrophysics Data System (ADS)

Kittell, D. E.; Yarrington, C. D.; Lechman, J. B.; Baer, M. R.

2018-05-01

A new paradigm is introduced for modeling reactive shock waves in heterogeneous solids at the continuum level. Inspired by the probability density function methods from turbulent reactive flows, it is hypothesized that the unreacted material microstructures lead to a distribution of heat release rates from chemical reaction. Fluctuations in heat release, rather than velocity, are coupled to the reactive Euler equations which are then solved via the Riemann problem. A numerically efficient, one-dimensional hydrocode is used to demonstrate this new approach, and simulation results of a representative impact calculation (inert flyer into explosive target) are discussed.

Multiscale Simulations of Reactive Transport

NASA Astrophysics Data System (ADS)

Tartakovsky, D. M.; Bakarji, J.

2014-12-01

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

Investigation of Solvation Effects on Optical Rotatory Dispersion Using the Polarizable Continuum Model

NASA Astrophysics Data System (ADS)

Aharon, Tal; Lemler, Paul M.; Vaccaro, Patrick; Caricato, Marco

2017-06-01

The Optical Rotatory Dispersion (ORD) of a chiral solute is heavily affected by solvation, but this effect does not follow the usual correlation with the solvent polarity, i.e., larger solvent polarity does not imply a larger change in the solute's property. Therefore, a great deal of experimental and theoretical effort has been directed towards correlating the solvation effect on the ORD and the solvent properties. This discovery followed from the development of cavity ring down polarimetry (CRPD), which allows measurements of gas-phase ORD. In order to investigate this phenomenon, we chose a set of five rigid molecules to limit the effect of molecular vibrations and isolate the role of solvation. The latter was investigated with the Polarizable Continuum Model (PCM), and compared to experimental results. We used Bondi radii to build the PCM cavity, and performed extensive calculations at multiple frequencies using density functional theory (DFT) with two functionals: B3LYP and CAM-B3LYP, together with the aug-cc-pVDZ basis set. We also performed coupled cluster singles and doubles (CCSD/aug-cc-pVDZ) calculations at the wavelengths where gas-phase data are available, all of which are augmented with zero point vibrational corrections. These results are compared to experimental data and seem to indicate that PCM does not entirely account for the environmental effects on the ORD.

Multiscale modeling of lithium ion batteries: thermal aspects

PubMed Central

Zausch, Jochen

2015-01-01

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

Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties.

PubMed

Schieschke, Nils; Di Remigio, Roberto; Frediani, Luca; Heuser, Johannes; Höfener, Sebastian

2017-07-15

We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen-density embedding (FDE) with continuum solvation models, in particular the conductor-like screening model (COSMO). FDE provides an explicit atomistic description of molecule-environment interactions at reduced computational cost, while the outer continuum layer accounts for the effect of long-range isotropic electrostatic interactions. Our treatment is based on a variational Lagrangian framework, enabling rigorous derivations of ground- and excited-state response properties. As an example of the flexibility of the theoretical framework, we derive and discuss FDE + COSMO analytical molecular gradients for excited states within the Tamm-Dancoff approximation (TDA) and for ground states within second-order Møller-Plesset perturbation theory (MP2) and a second-order approximate coupled cluster with singles and doubles (CC2). It is shown how this method can be used to describe vertical electronic excitation (VEE) energies and Stokes shifts for uracil in water and carbostyril in dimethyl sulfoxide (DMSO), respectively. In addition, VEEs for some simplified protein models are computed, illustrating the performance of this method when applied to larger systems. The interaction terms between the FDE subsystem densities and the continuum can influence excitation energies up to 0.3 eV and, thus, cannot be neglected for general applications. We find that the net influence of the continuum in presence of the first FDE shell on the excitation energy amounts to about 0.05 eV for the cases investigated. The present work is an important step toward rigorously derived ab initio multilayer and multiscale modeling approaches. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Continuum modeling of large lattice structures: Status and projections

NASA Technical Reports Server (NTRS)

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

1988-01-01

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

Effects of flavor-symmetry violation from staggered fermion lattice simulations of graphene

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

Giedt, Joel; Nayak, Saroj; Skinner, Andrew

2011-01-15

We analyze the effects of flavor splitting from staggered fermion lattice simulations of a low-energy effective theory for graphene. Both the unimproved action and the tadpole-improved action with a Naik term show significant flavor-symmetry breaking in the spectrum of the Dirac operator. Note that this is true even in the vicinity of the second-order phase transition point where it has been argued that the flavor-symmetry breaking should be small due to the continuum limit being approached. We show that at weaker couplings the flavor splitting is drastically reduced by stout link smearing, while this mechanism is ineffective at the strongermore » couplings relevant to suspended graphene. We also measure the average plaquette and describe how it calls for a reinterpretation of previous lattice Monte Carlo simulation results, due to tadpole improvement. After taking into account these effects, we conclude that previous lattice simulations are possibly indicative of an insulating phase, although the effective number of light flavors could be effectively less than two due to the flavor-splitting effects. If that is true, then simulations with truly chiral fermions (such as overlap fermions) are needed in order to settle the question.« less

The water vapour continuum in near-infrared windows - Current understanding and prospects for its inclusion in spectroscopic databases

NASA Astrophysics Data System (ADS)

Shine, Keith P.; Campargue, Alain; Mondelain, Didier; McPheat, Robert A.; Ptashnik, Igor V.; Weidmann, Damien

2016-09-01

Spectroscopic catalogues, such as GEISA and HITRAN, do not yet include information on the water vapour continuum that pervades visible, infrared and microwave spectral regions. This is partly because, in some spectral regions, there are rather few laboratory measurements in conditions close to those in the Earth's atmosphere; hence understanding of the characteristics of the continuum absorption is still emerging. This is particularly so in the near-infrared and visible, where there has been renewed interest and activity in recent years. In this paper we present a critical review focusing on recent laboratory measurements in two near-infrared window regions (centred on 4700 and 6300 cm-1) and include reference to the window centred on 2600 cm-1 where more measurements have been reported. The rather few available measurements, have used Fourier transform spectroscopy (FTS), cavity ring down spectroscopy, optical-feedback - cavity enhanced laser spectroscopy and, in very narrow regions, calorimetric interferometry. These systems have different advantages and disadvantages. Fourier Transform Spectroscopy can measure the continuum across both these and neighbouring windows; by contrast, the cavity laser techniques are limited to fewer wavenumbers, but have a much higher inherent sensitivity. The available results present a diverse view of the characteristics of continuum absorption, with differences in continuum strength exceeding a factor of 10 in the cores of these windows. In individual windows, the temperature dependence of the water vapour self-continuum differs significantly in the few sets of measurements that allow an analysis. The available data also indicate that the temperature dependence differs significantly between different near-infrared windows. These pioneering measurements provide an impetus for further measurements. Improvements and/or extensions in existing techniques would aid progress to a full characterisation of the continuum - as an example, we report pilot measurements of the water vapour self-continuum using a supercontinuum laser source coupled to an FTS. Such improvements, as well as additional measurements and analyses in other laboratories, would enable the inclusion of the water vapour continuum in future spectroscopic databases, and therefore allow for a more reliable forward modelling of the radiative properties of the atmosphere. It would also allow a more confident assessment of different theoretical descriptions of the underlying cause or causes of continuum absorption.

Accounting for intra-molecular vibrational modes in open quantum system description of molecular systems.

PubMed

Roden, Jan; Strunz, Walter T; Whaley, K Birgitta; Eisfeld, Alexander

2012-11-28

Electronic-vibrational dynamics in molecular systems that interact with an environment involve a large number of degrees of freedom and are therefore often described by means of open quantum system approaches. A popular approach is to include only the electronic degrees of freedom into the system part and to couple these to a non-Markovian bath of harmonic vibrational modes that is characterized by a spectral density. Since this bath represents both intra-molecular and external vibrations, it is important to understand how to construct a spectral density that accounts for intra-molecular vibrational modes that couple further to other modes. Here, we address this problem by explicitly incorporating an intra-molecular vibrational mode together with the electronic degrees of freedom into the system part and using the Fano theory for a resonance coupled to a continuum to derive an "effective" bath spectral density, which describes the contribution of intra-molecular modes. We compare this effective model for the intra-molecular mode with the method of pseudomodes, a widely used approach in simulation of non-Markovian dynamics. We clarify the difference between these two approaches and demonstrate that the respective resulting dynamics and optical spectra can be very different.

Falling coupled oscillators and trigonometric sums

NASA Astrophysics Data System (ADS)

Holcombe, S. R.

2018-02-01

A method for evaluating finite trigonometric summations is applied to a system of N coupled oscillators under acceleration. Initial motion of the nth particle is shown to be of the order T^{2{n}+2} for small time T, and the end particle in the continuum limit is shown to initially remain stationary for the time it takes a wavefront to reach it. The average velocities of particles at the ends of the system are shown to take discrete values in a step-like manner.

Ensuring congruency in multiscale modeling: towards linking agent based and continuum biomechanical models of arterial adaptation.

PubMed

Hayenga, Heather N; Thorne, Bryan C; Peirce, Shayn M; Humphrey, Jay D

2011-11-01

There is a need to develop multiscale models of vascular adaptations to understand tissue-level manifestations of cellular level mechanisms. Continuum-based biomechanical models are well suited for relating blood pressures and flows to stress-mediated changes in geometry and properties, but less so for describing underlying mechanobiological processes. Discrete stochastic agent-based models are well suited for representing biological processes at a cellular level, but not for describing tissue-level mechanical changes. We present here a conceptually new approach to facilitate the coupling of continuum and agent-based models. Because of ubiquitous limitations in both the tissue- and cell-level data from which one derives constitutive relations for continuum models and rule-sets for agent-based models, we suggest that model verification should enforce congruency across scales. That is, multiscale model parameters initially determined from data sets representing different scales should be refined, when possible, to ensure that common outputs are consistent. Potential advantages of this approach are illustrated by comparing simulated aortic responses to a sustained increase in blood pressure predicted by continuum and agent-based models both before and after instituting a genetic algorithm to refine 16 objectively bounded model parameters. We show that congruency-based parameter refinement not only yielded increased consistency across scales, it also yielded predictions that are closer to in vivo observations.

Continuum description of ionic and dielectric shielding for molecular-dynamics simulations of proteins in solution

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2004-01-01

We extend our continuum description of solvent dielectrics in molecular-dynamics (MD) simulations [B. Egwolf and P. Tavan, J. Chem. Phys. 118, 2039 (2003)], which has provided an efficient and accurate solution of the Poisson equation, to ionic solvents as described by the linearized Poisson-Boltzmann (LPB) equation. We start with the formulation of a general theory for the electrostatics of an arbitrarily shaped molecular system, which consists of partially charged atoms and is embedded in a LPB continuum. This theory represents the reaction field induced by the continuum in terms of charge and dipole densities localized within the molecular system. Because these densities cannot be calculated analytically for systems of arbitrary shape, we introduce an atom-based discretization and a set of carefully designed approximations. This allows us to represent the densities by charges and dipoles located at the atoms. Coupled systems of linear equations determine these multipoles and can be rapidly solved by iteration during a MD simulation. The multipoles yield the reaction field forces and energies. Finally, we scrutinize the quality of our approach by comparisons with an analytical solution restricted to perfectly spherical systems and with results of a finite difference method.

Nonperturbative β function of eight-flavor SU(3) gauge theory

NASA Astrophysics Data System (ADS)

Hasenfratz, Anna; Schaich, David; Veernala, Aarti

2015-06-01

We present a new lattice study of the discrete β function for SU(3) gauge theory with N f = 8 massless flavors of fermions in the fundamental representation. Using the gradient flow running coupling, and comparing two different nHYP-smeared staggered lattice actions, we calculate the 8-flavor step-scaling function at significantly stronger couplings than were previously accessible. Our continuum-extrapolated results for the discrete β function show no sign of an IR fixed point up to couplings of g 2 ≈ 14. At the same time, we find that the gradient flow coupling runs much more slowly than predicted by two-loop perturbation theory, reinforcing previous indications that the 8-flavor system possesses nontrivial strongly coupled IR dynamics with relevance to BSM phenomenology.

Effects of continuum breakdown on hypersonic aerothermodynamics for reacting flow

NASA Astrophysics Data System (ADS)

Holman, Timothy D.; Boyd, Iain D.

2011-02-01

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

Gas and dust spectra of the D' type symbiotic star HD 330036

NASA Astrophysics Data System (ADS)

Angeloni, R.; Contini, M.; Ciroi, S.; Rafanelli, P.

2007-09-01

Aims:We present a comprehensive and self-consistent modelling of the D' type symbiotic star (SS) HD 330036 from radio to UV. Methods: Within a colliding-wind scenario, we analyse the continuum, line, and dust spectra by means of SUMA, a code that simulates the physical conditions of an emitting gaseous cloud under the coupled effect of ionisation from an external radiation source and shocks. Results: We find that the UV lines are emitted from high-density gas between thestars downstream of the reverse shock, while the optical lines are emitted downstream of the shock propagating outwards from the system. As regards the continuum SED, three shells are identified in the IR, at 850 K, 320 K, and 200 K with radii r = 2.8 × 1013 cm, 4 × 1014 cm, and 1015 cm, respectively, after adopting a distance to Earth of d=2.3 kpc. Interestingly, all these shells appear to be circumbinary. Analysis of the unexploited ISO-SWS spectrum reveals that both PAHs and crystalline silicates coexist in HD 330036, with PAHs associated to the internal shell at 850 K, and crystalline silicates stored in the cool shells at 320 K and 200 K. Strong evidence that crystalline silicates are shaped in a disk-like structure is derived on the basis of the relative band strengths. Finally, we suggest that shocks can be a reliable mechanism for activating the annealing and the consequent crystallisation processes. Conclusions: We show that a consistent interpretation of gas and dust spectra emitted by SS can be obtained by models that account for the coupled effect of the photoionising flux and of shocks. The VLTI/MIDI proposal recently accepted by ESO aims to verify and better constrain some of our results by means of IR interferometric observations.

Coupling continuum dislocation transport with crystal plasticity for application to shock loading conditions

DOE PAGES

Luscher, Darby Jon; Mayeur, Jason Rhea; Mourad, Hashem Mohamed; ...

2015-08-05

Here, we have developed a multi-physics modeling approach that couples continuum dislocation transport, nonlinear thermoelasticity, crystal plasticity, and consistent internal stress and deformation fields to simulate the single-crystal response of materials under extreme dynamic conditions. Dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. Nonlinear thermoelasticity provides a thermodynamically consistent equation of state to relate stress (including pressure), temperature, energy densities, and dissipation. Crystal plasticity is coupled to dislocation transport via Orowan's expression where the constitutive description makes use of recent advances in dislocation velocity theories applicable under extreme loading conditions.more » The configuration of geometrically necessary dislocation density gives rise to an internal stress field that can either inhibit or accentuate the flow of dislocations. An internal strain field associated with the internal stress field contributes to the kinematic decomposition of the overall deformation. The paper describes each theoretical component of the framework, key aspects of the constitutive theory, and some details of a one-dimensional implementation. Results from single-crystal copper plate impact simulations are discussed in order to highlight the role of dislocation transport and pile-up in shock loading regimes. The main conclusions of the paper reinforce the utility of the modeling approach to shock problems.« less

A continuum thermo-inelastic model for damage and healing in self-healing glass materials

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

Xu, Wei; Sun, Xin; Koeppel, Brian J.

Self-healing glass, a recent advancement in the class of smart sealing materials, has attracted great attention from both research and industrial communities because of its unique capability of repairing itself at elevated temperatures. However, further development and optimization of this material rely on a more fundamental and thorough understanding of its essential thermo-mechanical response characteristics, which is also pivotal in predicting the coupling and interactions between the nonlinear stress and temperature dependent damage and healing behaviors. In the current study, a continuum three-dimensional thermo-inelastic damage-healing constitutive framework has been developed for the compliant self-healing glass material. The important feature ofmore » the present model is that various phenomena governing the mechanical degradation and recovery process, i.e. the nucleation, growth, and healing of the cracks and pores, are described with distinct mechanism-driven kinetics, where the healing constitutive relations are propagated from lower-length scale simulations. The proposed formulations are implemented into finite element analyses and the effects of various loading conditions and material properties on the material’s mechanical resistance are investigated.« less

Contagion Shocks in One Dimension

NASA Astrophysics Data System (ADS)

Bertozzi, Andrea L.; Rosado, Jesus; Short, Martin B.; Wang, Li

2015-02-01

We consider an agent-based model of emotional contagion coupled with motion in one dimension that has recently been studied in the computer science community. The model involves movement with a speed proportional to a "fear" variable that undergoes a temporal consensus averaging based on distance to other agents. We study the effect of Riemann initial data for this problem, leading to shock dynamics that are studied both within the agent-based model as well as in a continuum limit. We examine the behavior of the model under distinguished limits as the characteristic contagion interaction distance and the interaction timescale both approach zero. The limiting behavior is related to a classical model for pressureless gas dynamics with "sticky" particles. In comparison, we observe a threshold for the interaction distance vs. interaction timescale that produce qualitatively different behavior for the system - in one case particle paths do not cross and there is a natural Eulerian limit involving nonlocal interactions and in the other case particle paths can cross and one may consider only a kinetic model in the continuum limit.

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

Dutta, S.; Saha, J. K.; Chandra, R.

The Rayleigh-Ritz variational technique with a Hylleraas basis set is being tested for the first time to estimate the structural modifications of a lithium atom embedded in a weakly coupled plasma environment. The Debye-Huckel potential is used to mimic the weakly coupled plasma environment. The wave functions for both the helium-like lithium ion and the lithium atom are expanded in the explicitly correlated Hylleraas type basis set which fully takes care of the electron-electron correlation effect. Due to the continuum lowering under plasma environment, the ionization potential of the system gradually decreases leading to the destabilization of the atom. Themore » excited states destabilize at a lower value of the plasma density. The estimated ionization potential agrees fairly well with the few available theoretical estimates. The variation of one and two particle moments, dielectric susceptibility and magnetic shielding constant, with respect to plasma density is also been discussed in detail.« less

Electron capture in collisions of S4+ with helium

NASA Astrophysics Data System (ADS)

Wang, J. G.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Stancil, P. C.; Zygelman, B.

2002-07-01

Charge transfer due to collisions of ground-state S4+(3s2 1S) ions with helium is investigated for energies between 0.1 meV u-1 and 10 MeV u-1. Total and state-selective single electron capture (SEC) cross sections and rate coefficients are obtained utilizing the quantum mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling (AOCC), classical trajectory Monte Carlo (CTMC) and continuum distorted wave methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. Previous data are limited to a calculation of the total SEC rate coefficient using the Landau-Zener model that is, in comparison to the results presented here, three orders of magnitude smaller. The MOCC SEC cross sections at low energy reveal a multichannel interference effect. True double capture is also investigated with the AOCC and CTMC approaches while autoionizing double capture and transfer ionization (TI) is explored with CTMC. SEC is found to be the dominant process except for E>200 keV u-1 when TI becomes the primary capture channel. Astrophysical implications are briefly discussed.

Full thermomechanical coupling in modelling of micropolar thermoelasticity

NASA Astrophysics Data System (ADS)

Murashkin, E. V.; Radayev, Y. N.

2018-04-01

The present paper is devoted to plane harmonic waves of displacements and microrotations propagating in fully coupled thermoelastic continua. The analysis is carried out in the framework of linear conventional thermoelastic micropolar continuum model. The reduced energy balance equation and the special form of the Helmholtz free energy are discussed. The constitutive constants providing fully coupling of equations of motion and heat conduction are considered. The dispersion equation is derived and analysed in the form bi-cubic and bi-quadratic polynoms product. The equation are analyzed by the computer algebra system Mathematica. Algebraic forms expressed by complex multivalued square and cubic radicals are obtained for wavenumbers of transverse and longitudinal waves. The exact forms of wavenumbers of a plane harmonic coupled thermoelastic waves are computed.

Equivalent-Continuum Modeling of Nano-Structured Materials

NASA Technical Reports Server (NTRS)

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

2001-01-01

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

Mechanics of couple-stress fluid coatings

NASA Technical Reports Server (NTRS)

Waxman, A. M.

1982-01-01

The formal development of a theory of viscoelastic surface fluids with bending resistance - their kinematics, dynamics, and rheology are discussed. It is relevant to the mechanics of fluid drops and jets coated by a thin layer of immiscible fluid with rather general rheology. This approach unifies the hydrodynamics of two-dimensional fluids with the mechanics of an elastic shell in the spirit of a Cosserat continuum. There are three distinct facets to the formulation of surface continuum mechanics. Outlined are the important ideas and results associated with each: the kinematics of evolving surface geometries, the conservation laws governing the mechanics of surface continua, and the rheological equations of state governing the surface stress and moment tensors.

Mental health interventions in schools 1

PubMed Central

Fazel, Mina; Hoagwood, Kimberly; Stephan, Sharon; Ford, Tamsin

2015-01-01

Mental health services embedded within school systems can create a continuum of integrative care that improves both mental health and educational attainment for children. To strengthen this continuum, and for optimum child development, a reconfiguration of education and mental health systems to aid implementation of evidence-based practice might be needed. Integrative strategies that combine classroom-level and student-level interventions have much potential. A robust research agenda is needed that focuses on system-level implementation and maintenance of interventions over time. Both ethical and scientific justifications exist for integration of mental health and education: integration democratises access to services and, if coupled with use of evidence-based practices, can promote the healthy development of children. PMID:26114092

Three-dimensional implementation of the Low Diffusion method for continuum flow simulations

NASA Astrophysics Data System (ADS)

Mirza, A.; Nizenkov, P.; Pfeiffer, M.; Fasoulas, S.

2017-11-01

Concepts of a particle-based continuum method have existed for many years. The ultimate goal is to couple such a method with the Direct Simulation Monte Carlo (DSMC) in order to bridge the gap of numerical tools in the treatment of the transitional flow regime between near-equilibrium and rarefied gas flows. For this purpose, the Low Diffusion (LD) method, introduced first by Burt and Boyd, offers a promising solution. In this paper, the LD method is revisited and the implementation in a modern particle solver named PICLas is given. The modifications of the LD routines enable three-dimensional continuum flow simulations. The implementation is successfully verified through a series of test cases: simple stationary shock, oblique shock simulation and thermal Couette flow. Additionally, the capability of this method is demonstrated by the simulation of a hypersonic nitrogen flow around a 70°-blunted cone. Overall results are in very good agreement with experimental data. Finally, the scalability of PICLas using LD on a high performance cluster is presented.

Application of a Modular Particle-Continuum Method to Partially Rarefied, Hypersonic Flow

NASA Astrophysics Data System (ADS)

Deschenes, Timothy R.; Boyd, Iain D.

2011-05-01

The Modular Particle-Continuum (MPC) method is used to simulate partially-rarefied, hypersonic flow over a sting-mounted planetary probe configuration. This hybrid method uses computational fluid dynamics (CFD) to solve the Navier-Stokes equations in regions that are continuum, while using direct simulation Monte Carlo (DSMC) in portions of the flow that are rarefied. The MPC method uses state-based coupling to pass information between the two flow solvers and decouples both time-step and mesh densities required by each solver. It is parallelized for distributed memory systems using dynamic domain decomposition and internal energy modes can be consistently modeled to be out of equilibrium with the translational mode in both solvers. The MPC results are compared to both full DSMC and CFD predictions and available experimental measurements. By using DSMC in only regions where the flow is nonequilibrium, the MPC method is able to reproduce full DSMC results down to the level of velocity and rotational energy probability density functions while requiring a fraction of the computational time.

Basal friction evolution and crevasse distribution during the surge of Basin 3, Austfonna ice-cap - offline coupling between a continuum ice dynamic model and a discrete element model

NASA Astrophysics Data System (ADS)

Gong, Yongmei; Zwinger, Thomas; Åström, Jan; Gladstone, Rupert; Schellenberger, Thomas; Altena, Bas; Moore, John

2017-04-01

The outlet glacier at Basin 3, Austfonna ice-cap entered its active surge phase in autumn 2012. We assess the evolution of the basal friction during the surge through inverse modelling of basal friction coefficients using recent velocity observation from 2012 to 2014 in a continuum ice dynamic model Elmer/ice. The obtained basal friction coefficient distributions at different time instances are further used as a boundary condition in a discrete element model (HiDEM) that is capable of computing fracturing of ice. The inverted basal friction coefficient evolution shows a gradual 'unplugging' of the stagnant frontal area and northwards and inland expansion of the fast flowing region in the southern basin. The validation between the modeled crevasses distribution and the satellite observation in August 2013 shows a good agreement in shear zones inland and at the frontal area. Crevasse distributions of the summer before and after the glacier reached its maximum velocity in January 2013 (August 2012 and August 2014, respectively) are also evaluated. Previous studies suggest the triggering and development of the surge are linked to surface melt water penetrating through ice to form an efficient basal hydrology system thereby triggering a hydro- thermodynamic feedback. This preliminary offline coupling between a continuum ice dynamic model and a discrete element model will give a hint on future model development of linking supra-glacial to sub-glacial hydrology system.

Breakdown of Spin-Waves in Anisotropic Magnets: Spin Dynamics in α-RuCl3

NASA Astrophysics Data System (ADS)

Winter, Stephen; Riedl, Kira; Honecker, Andreas; Valenti, Roser

α -RuCl3 has recently emerged as a promising candidate for realizing the hexagonal Kitaev model in a real material. Similar to the related iridates (e.g. Na2IrO3), complex magnetic interactions arise from a competition between various similar energy scales, including spin-orbit coupling (SOC), Hund's coupling, and crystal-field splitting. Due to this complexity, the correct spin Hamiltonians for such systems remain hotly debated. For α-RuCl3, a combination of ab-initio calculations, microscopic considerations, and analysis of the static magnetic response have suggested off-diagonal couplings (Γ ,Γ') and long-range interactions in addition to the expected Kitaev exchange. However, the effect of such additional terms on the dynamic response remains unclear. In this contribution, we discuss the recently measured inelastic neutron scattering response in the context of realistic proposals for the microscopic spin Hamiltonian. We conclude that the observed scattering continuum, which has been taken as a signature of Kitaev spin liquid physics, likely persists over a broad range of parameters.

Entanglement dynamics in short- and long-range harmonic oscillators

NASA Astrophysics Data System (ADS)

Nezhadhaghighi, M. Ghasemi; Rajabpour, M. A.

2014-11-01

We study the time evolution of the entanglement entropy in the short- and long-range-coupled harmonic oscillators that have well-defined continuum limit field theories. We first introduce a method to calculate the entanglement evolution in generic coupled harmonic oscillators after quantum quench. Then we study the entanglement evolution after quantum quench in harmonic systems in which the couplings decay effectively as 1 /rd +α with the distance r . After quenching the mass from a nonzero value to zero we calculate numerically the time evolution of von Neumann and Rényi entropies. We show that for 1 <α <2 we have a linear growth of entanglement and then saturation independent of the initial state. For 0 <α <1 depending on the initial state we can have logarithmic growth or just fluctuation of entanglement. We also calculate the mutual information dynamics of two separated individual harmonic oscillators. Our findings suggest that in our system there is no particular connection between having a linear growth of entanglement after quantum quench and having a maximum group velocity or generalized Lieb-Robinson bound.

Energy transport in the three coupled α-polypeptide chains of collagen molecule with long-range interactions effect

NASA Astrophysics Data System (ADS)

Mvogo, Alain; Ben-Bolie, G. H.; Kofané, T. C.

2015-06-01

The dynamics of three coupled α-polypeptide chains of a collagen molecule is investigated with the influence of power-law long-range exciton-exciton interactions. The continuum limit of the discrete equations reveal that the collagen dynamics is governed by a set of three coupled nonlinear Schrödinger equations, whose dispersive coefficient depends on the LRI parameter r. We construct the analytic symmetric and asymmetric (antisymmetric) soliton solutions, which match with the structural features of collagen related with the acupuncture channels. These solutions are used as initial conditions for the numerical simulations of the discrete equations, which reveal a coherent transport of energy in the molecule for r > 3. The results also indicate that the width of the solitons is a decreasing function of r, which help to stabilize the solitons propagating in the molecule. To confirm further the efficiency of energy transport in the molecule, the modulational instability of the system is performed and the numerical simulations show that the energy can flow from one polypeptide chain to another in the form of nonlinear waves.

Genomics of the divergence continuum in an African plant biodiversity hotspot, I: drivers of population divergence in Restio capensis (Restionaceae).

PubMed

Lexer, C; Wüest, R O; Mangili, S; Heuertz, M; Stölting, K N; Pearman, P B; Forest, F; Salamin, N; Zimmermann, N E; Bossolini, E

2014-09-01

Understanding the drivers of population divergence, speciation and species persistence is of great interest to molecular ecology, especially for species-rich radiations inhabiting the world's biodiversity hotspots. The toolbox of population genomics holds great promise for addressing these key issues, especially if genomic data are analysed within a spatially and ecologically explicit context. We have studied the earliest stages of the divergence continuum in the Restionaceae, a species-rich and ecologically important plant family of the Cape Floristic Region (CFR) of South Africa, using the widespread CFR endemic Restio capensis (L.) H.P. Linder & C.R. Hardy as an example. We studied diverging populations of this morphotaxon for plastid DNA sequences and >14 400 nuclear DNA polymorphisms from Restriction site Associated DNA (RAD) sequencing and analysed the results jointly with spatial, climatic and phytogeographic data, using a Bayesian generalized linear mixed modelling (GLMM) approach. The results indicate that population divergence across the extreme environmental mosaic of the CFR is mostly driven by isolation by environment (IBE) rather than isolation by distance (IBD) for both neutral and non-neutral markers, consistent with genome hitchhiking or coupling effects during early stages of divergence. Mixed modelling of plastid DNA and single divergent outlier loci from a Bayesian genome scan confirmed the predominant role of climate and pointed to additional drivers of divergence, such as drift and ecological agents of selection captured by phytogeographic zones. Our study demonstrates the usefulness of population genomics for disentangling the effects of IBD and IBE along the divergence continuum often found in species radiations across heterogeneous ecological landscapes. © 2014 John Wiley & Sons Ltd.

Plasma effect on fast-electron-impact-ionization from 2p state of hydrogen-like ions

NASA Astrophysics Data System (ADS)

Qi, Y. Y.; Ning, L. N.; Wang, J. G.; Qu, Y. Z.

2013-12-01

Plasma effects on the high-energy electron-impact ionization process from 2p orbital of Hydrogen-like ions embedded in weakly coupled plasmas are investigated in the first Born approximation. The plasma screening of the Coulomb interaction between charged particles is represented by the Debye Hückel model. The screening of Coulomb interactions decreases the ionization energies and varies the wave functions for not only the bound orbital but also the continuum; the number of the summation for the angular-momentum states in the generalized oscillator strength densities is reduced with the plasma screening stronger when the ratio of ɛ /I2p (I2p is the ionization energy of 2p state and ɛ is the energy of the continuum electron) is kept, and then the contribution from the lower-angular-momentum states dominates the generalized oscillator strength densities, so the threshold phenomenon in the generalized oscillator strength densities and the double differential cross sections are remarkable: The accessional minima, the outstanding enhancement, and the resonance peaks emerge a certain energy region, whose energy position and width are related to the vicinity between δ and the critical value δnlc, corresponding to the special plasma condition when the bound state |nl⟩ just enters the continuum; the multiple virtual-state enhancement and the multiple shape resonances in a certain energy domain also appear in the single differential cross section whenever the plasma screening parameter passes through a critical value δnlc, which is similar to the photo-ionization process but different from it, where the dipole transition only happens, but multi-pole transition will occur in the electron-impact ionization process, so its multiple virtual-state enhancements and the multiple shape resonances appear more frequently than the photo-ionization process.

Generation of Complex Karstic Conduit Networks with a Hydro-chemical Model

NASA Astrophysics Data System (ADS)

De Rooij, R.; Graham, W. D.

2016-12-01

The discrete-continuum approach is very well suited to simulate flow and solute transport within karst aquifers. Using this approach, discrete one-dimensional conduits are embedded within a three-dimensional continuum representative of the porous limestone matrix. Typically, however, little is known about the geometry of the karstic conduit network. As such the discrete-continuum approach is rarely used for practical applications. It may be argued, however, that the uncertainty associated with the geometry of the network could be handled by modeling an ensemble of possible karst conduit networks within a stochastic framework. We propose to generate stochastically realistic karst conduit networks by simulating the widening of conduits as caused by the dissolution of limestone over geological relevant timescales. We illustrate that advanced numerical techniques permit to solve the non-linear and coupled hydro-chemical processes efficiently, such that relatively large and complex networks can be generated in acceptable time frames. Instead of specifying flow boundary conditions on conduit cells to recharge the network as is typically done in classical speleogenesis models, we specify an effective rainfall rate over the land surface and let model physics determine the amount of water entering the network. This is advantageous since the amount of water entering the network is extremely difficult to reconstruct, whereas the effective rainfall rate may be quantified using paleoclimatic data. Furthermore, we show that poorly known flow conditions may be constrained by requiring a realistic flow field. Using our speleogenesis model we have investigated factors that influence the geometry of simulated conduit networks. We illustrate that our model generates typical branchwork, network and anastomotic conduit systems. Flow, solute transport and water ages in karst aquifers are simulated using a few illustrative networks.

A constitutive model for magnetostriction based on thermodynamic framework

NASA Astrophysics Data System (ADS)

Ho, Kwangsoo

2016-08-01

This work presents a general framework for the continuum-based formulation of dissipative materials with magneto-mechanical coupling in the viewpoint of irreversible thermodynamics. The thermodynamically consistent model developed for the magnetic hysteresis is extended to include the magnetostrictive effect. The dissipative and hysteretic response of magnetostrictive materials is captured through the introduction of internal state variables. The evolution rate of magnetostrictive strain as well as magnetization is derived from thermodynamic and dissipative potentials in accordance with the general principles of thermodynamics. It is then demonstrated that the constitutive model is competent to describe the magneto-mechanical behavior by comparing simulation results with the experimental data reported in the literature.

Global Symmetries of Naive and Staggered Fermions in Arbitrary Dimensions

NASA Astrophysics Data System (ADS)

Kieburg, Mario; Würfel, Tim R.

2018-03-01

It is well-known that staggered fermions do not necessarily satisfy the same global symmetries as the continuum theory. We analyze the mechanism behind this phenomenon for arbitrary dimension and gauge group representation. For this purpose we vary the number of lattice sites between even and odd parity in each single direction. Since the global symmetries are manifest in the lowest eigenvalues of the Dirac operator, the spectral statistics and also the symmetry breaking pattern will be affected. We analyze these effects and compare our predictions with Monte-Carlo simulations of naive Dirac operators in the strong coupling limit. This proceeding is a summary of our work [1].

New physics in resonant production of Higgs boson pairs.

PubMed

Barger, Vernon; Everett, Lisa L; Jackson, C B; Peterson, Andrea D; Shaughnessy, Gabe

2015-01-09

We advocate a search for an extended scalar sector at the LHC via hh production, where h is the 125 GeV Higgs boson. A resonance feature in the hh invariant mass is a smoking gun of an s-channel heavy Higgs resonance, H. With one h decaying to two photons and the other decaying to b quarks, the resonant signal may be discoverable above the hh continuum background for M(H)<1  TeV. The product of the scalar and top Yukawa couplings can be measured to better than 10%-20% accuracy, and its sign can be inferred from the hh line shape via interference effects.

Characterization of reaction kinetics in a porous electrode

NASA Technical Reports Server (NTRS)

Fedkiw, Peter S.

1990-01-01

A continuum-model approach, analogous to porous electrode theory, was applied to a thin-layer cell of rectangular and cylindrical geometry. A reversible redox couple is assumed, and the local reaction current density is related to the potential through the formula of Hubbard and Anson for a uniformily accessible thin-layer cell. The placement of the reference electrode is also accounted for in the analysis. Primary emphasis is placed on the effect of the solution-phase ohmic potential drop on the voltammogram characteristics. Correlation equations for the peak-potential displacement from E(sup 0 prime) and the peak current are presented in terms of two dimensionless parameters.

The 'Baldwin Effect' in Wolf-Rayet stars

NASA Technical Reports Server (NTRS)

Morris, Patrick; Conti, Peter S.; Lamers, Henny J. G. L. M.; Koenigsberger, Gloria

1993-01-01

The equivalent widths of a number of emission lines in the spectra of WN-type Wolf-Rayet stars are found to inversely correlate with the luminosity of the underlying continuum. This is the well-known Baldwin Effect that has previously been observed in quasars and some Seyfert I galaxies. The Effect can be inferred from line and continuum predictions in published non-LTE model helium atmospheres and is explainable in terms of differences in wind density among WN stars. Using a simple wind model, we show that the Effect arises from the fact that both the effective radius for the local continuum and the emission measure of the layers above the continuum-forming region depend on the density in the wind. The Effect provides a new method for distance determinations of W-R stars.

Message Control Intensity: Rationale and Preliminary Findings.

ERIC Educational Resources Information Center

Rogers, L. Edna; And Others

The discussions of four family-related topics by 85 married couples were recorded and analyzed to test the validity of an expanded version of the relational communication coding system developed by L. Edna Rogers and Richard V. Farace. The expanded version of the system is based on the implicit intensity continuum that underlies the communication…

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.

PubMed

Liu, Jie; Liang, WanZhen

2013-01-14

This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with a conductor-like polarizable continuum model (CPCM). The formalism, implementation, and application of analytical first and second energy derivatives of TDDFT/CPCM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of excitation energies, excited-state geometries, and harmonic vibrational frequencies for a number of benchmark systems. The calculated results are in good agreement with the corresponding experimental data or other theoretical calculations, indicating the reliability of the current computer implementation of the developed algorithms. Then we made some preliminary applications to calculate the resonant Raman spectrum of 4-hydroxybenzylidene-2,3-dimethyl-imidazolinone in ethanol solution and the infrared spectra of ground and excited states of 9-fluorenone in methanol solution.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.

PubMed

Caricato, Marco

2018-04-07

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

NASA Astrophysics Data System (ADS)

Caricato, Marco

2018-04-01

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

A Multiscale Model for Virus Capsid Dynamics

PubMed Central

Chen, Changjun; Saxena, Rishu; Wei, Guo-Wei

2010-01-01

Viruses are infectious agents that can cause epidemics and pandemics. The understanding of virus formation, evolution, stability, and interaction with host cells is of great importance to the scientific community and public health. Typically, a virus complex in association with its aquatic environment poses a fabulous challenge to theoretical description and prediction. In this work, we propose a differential geometry-based multiscale paradigm to model complex biomolecule systems. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum domain of the fluid mechanical description of the aquatic environment from the microscopic discrete domain of the atomistic description of the biomolecule. A multiscale action functional is constructed as a unified framework to derive the governing equations for the dynamics of different scales. We show that the classical Navier-Stokes equation for the fluid dynamics and Newton's equation for the molecular dynamics can be derived from the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. PMID:20224756

Precision measurement of the electromagnetic dipole strengths in Be11

NASA Astrophysics Data System (ADS)

Kwan, E.; Wu, C. Y.; Summers, N. C.; Hackman, G.; Drake, T. E.; Andreoiu, C.; Ashley, R.; Ball, G. C.; Bender, P. C.; Boston, A. J.; Boston, H. C.; Chester, A.; Close, A.; Cline, D.; Cross, D. S.; Dunlop, R.; Finlay, A.; Garnsworthy, A. B.; Hayes, A. B.; Laffoley, A. T.; Nano, T.; Navrátil, P.; Pearson, C. J.; Pore, J.; Quaglioni, S.; Svensson, C. E.; Starosta, K.; Thompson, I. J.; Voss, P.; Williams, S. J.; Wang, Z. M.

2014-05-01

The electromagnetic dipole strength in Be11 between the bound states has been measured using low-energy projectile Coulomb excitation at bombarding energies of 1.73 and 2.09 MeV/nucleon on a Pt196 target. An electric dipole transition probability B(E1;1/2-→1/2+)=0.102(2) e2fm was determined using the semi-classical code Gosia, and a value of 0.098(4) e2fm was determined using the Extended Continuum Discretized Coupled Channels method with the quantum mechanical code FRESCO. These extracted B(E1) values are consistent with the average value determined by a model-dependent analysis of intermediate energy Coulomb excitation measurements and are approximately 14% lower than that determined by a lifetime measurement. The much-improved precisions of 2% and 4% in the measured B(E1) values between the bound states deduced using Gosia and the Extended Continuum Discretized Coupled Channels method, respectively, compared to the previous accuracy of ˜10% will help in our understanding of and better improve the realistic inter-nucleon interactions.

Adaptive Finite Element Methods for Continuum Damage Modeling

NASA Technical Reports Server (NTRS)

Min, J. B.; Tworzydlo, W. W.; Xiques, K. E.

1995-01-01

The paper presents an application of adaptive finite element methods to the modeling of low-cycle continuum damage and life prediction of high-temperature components. The major objective is to provide automated and accurate modeling of damaged zones through adaptive mesh refinement and adaptive time-stepping methods. The damage modeling methodology is implemented in an usual way by embedding damage evolution in the transient nonlinear solution of elasto-viscoplastic deformation problems. This nonlinear boundary-value problem is discretized by adaptive finite element methods. The automated h-adaptive mesh refinements are driven by error indicators, based on selected principal variables in the problem (stresses, non-elastic strains, damage, etc.). In the time domain, adaptive time-stepping is used, combined with a predictor-corrector time marching algorithm. The time selection is controlled by required time accuracy. In order to take into account strong temperature dependency of material parameters, the nonlinear structural solution a coupled with thermal analyses (one-way coupling). Several test examples illustrate the importance and benefits of adaptive mesh refinements in accurate prediction of damage levels and failure time.

Evolution of plastic anisotropy for high-strain-rate computations

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

Schiferl, S.K.; Maudlin, P.J.

1994-12-01

A model for anisotropic material strength, and for changes in the anisotropy due to plastic strain, is described. This model has been developed for use in high-rate, explicit, Lagrangian multidimensional continuum-mechanics codes. The model handles anisotropies in single-phase materials, in particular the anisotropies due to crystallographic texture--preferred orientations of the single-crystal grains. Textural anisotropies, and the changes in these anisotropies, depend overwhelmingly no the crystal structure of the material and on the deformation history. The changes, particularly for a complex deformations, are not amenable to simple analytical forms. To handle this problem, the material model described here includes a texturemore » code, or micromechanical calculation, coupled to a continuum code. The texture code updates grain orientations as a function of tensor plastic strain, and calculates the yield strength in different directions. A yield function is fitted to these yield points. For each computational cell in the continuum simulation, the texture code tracks a particular set of grain orientations. The orientations will change due to the tensor strain history, and the yield function will change accordingly. Hence, the continuum code supplies a tensor strain to the texture code, and the texture code supplies an updated yield function to the continuum code. Since significant texture changes require relatively large strains--typically, a few percent or more--the texture code is not called very often, and the increase in computer time is not excessive. The model was implemented, using a finite-element continuum code and a texture code specialized for hexagonal-close-packed crystal structures. The results for several uniaxial stress problems and an explosive-forming problem are shown.« less

Strong-coupling Bose polarons out of equilibrium: Dynamical renormalization-group approach

NASA Astrophysics Data System (ADS)

Grusdt, Fabian; Seetharam, Kushal; Shchadilova, Yulia; Demler, Eugene

2018-03-01

When a mobile impurity interacts with a surrounding bath of bosons, it forms a polaron. Numerous methods have been developed to calculate how the energy and the effective mass of the polaron are renormalized by the medium for equilibrium situations. Here, we address the much less studied nonequilibrium regime and investigate how polarons form dynamically in time. To this end, we develop a time-dependent renormalization-group approach which allows calculations of all dynamical properties of the system and takes into account the effects of quantum fluctuations in the polaron cloud. We apply this method to calculate trajectories of polarons following a sudden quench of the impurity-boson interaction strength, revealing how the polaronic cloud around the impurity forms in time. Such trajectories provide additional information about the polaron's properties which are challenging to extract directly from the spectral function measured experimentally using ultracold atoms. At strong couplings, our calculations predict the appearance of trajectories where the impurity wavers back at intermediate times as a result of quantum fluctuations. Our method is applicable to a broader class of nonequilibrium problems. As a check, we also apply it to calculate the spectral function and find good agreement with experimental results. At very strong couplings, we predict that quantum fluctuations lead to the appearance of a dark continuum with strongly suppressed spectral weight at low energies. While our calculations start from an effective Fröhlich Hamiltonian describing impurities in a three-dimensional Bose-Einstein condensate, we also calculate the effects of additional terms in the Hamiltonian beyond the Fröhlich paradigm. We demonstrate that the main effect of these additional terms on the attractive side of a Feshbach resonance is to renormalize the coupling strength of the effective Fröhlich model.

A semi-discrete Kadomtsev-Petviashvili equation and its coupled integrable system

NASA Astrophysics Data System (ADS)

Li, Chun-Xia; Lafortune, Stéphane; Shen, Shou-Feng

2016-05-01

We establish connections between two cascades of integrable systems generated from the continuum limits of the Hirota-Miwa equation and its remarkable nonlinear counterpart under the Miwa transformation, respectively. Among these equations, we are mainly concerned with the semi-discrete bilinear Kadomtsev-Petviashvili (KP) equation which is seldomly studied in literature. We present both of its Casorati and Grammian determinant solutions. Through the Pfaffianization procedure proposed by Hirota and Ohta, we are able to derive the coupled integrable system for the semi-discrete KP equation.

Breathing multichimera states in nonlocally coupled phase oscillators

NASA Astrophysics Data System (ADS)

Suda, Yusuke; Okuda, Koji

2018-04-01

Chimera states for the one-dimensional array of nonlocally coupled phase oscillators in the continuum limit are assumed to be stationary states in most studies, but a few studies report the existence of breathing chimera states. We focus on multichimera states with two coherent and incoherent regions and numerically demonstrate that breathing multichimera states, whose global order parameter oscillates temporally, can appear. Moreover, we show that the system exhibits a Hopf bifurcation from a stationary multichimera to a breathing one by the linear stability analysis for the stationary multichimera.

Dynamic correlation effects in fully differential cross sections for 75-keV proton-impact ionization of helium

NASA Astrophysics Data System (ADS)

Niu, Xiaojie; Sun, Shiyan; Wang, Fujun; Jia, Xiangfu

2017-08-01

The effect of final-state dynamic correlation is investigated for helium single ionization by 75-keV proton impact analyzing fully differential cross sections (FDCS). The final state is represented by a continuum correlated wave (CCW-PT) function which accounts for the interaction between the projectile and the residual target ion (PT interaction). This continuum correlated wave function partially includes the correlation of electron-projectile and electron-target relative motion as coupling terms of the wave equation. The transition matrix is evaluated using the CCW-PT function and the Born initial state. The analytical expression of the transition matrix has been obtained. We have shown that this series is strongly convergent and analyzed the contribution of their different terms to the FDCS within the perturbation method. Illustrative computations are performed in the scattering plane and in the perpendicular plane. Both the correlation effects and the PT interaction are checked by the preset calculations. Our results are compared with absolute experimental data as well as other theoretical models. We have shown that the dynamic correlation plays an important role in the single ionization of atoms by proton impact at intermediate projectile energies, especially at large transverse momentum transfer. While overall agreement between theory and the experimental data is encouraging, detailed agreement is lacking. The need for more theoretical and experimental work is emphasized.

Application of the Multi-Doorway Continuum Shell Model to the Magnetic Dipole Strength Distribution in 58Ni

NASA Astrophysics Data System (ADS)

Spangenberger, H.; Beck, F.; Richter, A.

The usual continuum shell model is extended so as to include a statistical treatment of multi-doorway processes. The total configuration space of the nuclear reaction problem is subdivided into the primary doorway states which are coupled by the initial excitation to the nuclear ground state and the secondary doorway states which represent the complicated nature of multi-step reactions. The latter are evaluated within the exciton model which gives the coupling widths between the various finestructure subspaces. This coupling is determined by a statistical factor related to the exciton model and a dynamical factor given by the interaction matrix elements of the interacting excitons. The whole structure defines the multi-doorway continuum shell model. In this work it is applied to the highly fragmented magnetic dipole strength in 58Ni observed in high resolution electron scattering.Translated AbstractAnwendung des Multi-Doorway-Kontinuum-Schalenmodells auf die Verteilung der magnetischen Dipolstärke von 58NiDas Kontinuum-Schalenmodell wurde so erweitert, daß auch statistische Multi-Doorway-Prozesse berücksichtigt werden können. Hierzu wird der Konfigurationsraum unterteilt in den Raum der primären Doorway-Zustände, die direkt aus dem Grundzustand angeregt werden, und den der sekundären Doorway-Zustände, die die komplizierte Struktur der Multi-Step-Reaktionen repräsentieren. Während die primären Doorway-Zustände inclusive ihrer Anregungen mittels üblicher Schalenmodellmethoden beschrieben werden können, werden die sekundären Doorway-Zustände sowie ihre verschiedenen Kopplungen im Rahmen des Exciton-Modells behandelt. Diese Kopplungen sind durch einen aus dem Exciton-Modell resultierenden Faktor sowie durch einen dynamischen Faktor bestimmt, der sich aus dem Matrixelement der wechselwirkenden Excitonen berechnet. Die Struktur der Kopplungen definiert das Multi-Doorway-Kontinuum-Schalenmodell, das hier auf die Beschreibung der stark fragmentierten magnetischen Dipolstärke in 58Ni angewendet wird.

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

PubMed

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

2016-04-01

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

Detection of Heating Processes in Coronal Loops by Soft X-ray Spectroscopy

NASA Astrophysics Data System (ADS)

Kawate, Tomoko; Narukage, Noriyuki; Ishikawa, Shin-nosuke; Imada, Shinsuke

2017-08-01

Imaging and Spectroscopic observations in the soft X-ray band will open a new window of the heating/acceleration/transport processes in the solar corona. The soft X-ray spectrum between 0.5 and 10 keV consists of the electron thermal free-free continuum and hot coronal lines such as O VIII, Fe XVII, Mg XI, Si XVII. Intensity of free-free continuum emission is not affected by the population of ions, whereas line intensities especially from highly ionized species have a sensitivity of the timescale of ionization/recombination processes. Thus, spectroscopic observations of both continuum and line intensities have a capability of diagnostics of heating/cooling timescales. We perform a 1D hydrodynamic simulation coupled with the time-dependent ionization, and calculate continuum and line intensities under different heat input conditions in a coronal loop. We also examine the differential emission measure of the coronal loop from the time-integrated soft x-ray spectra. As a result, line intensity shows a departure from the ionization equilibrium and shows different responses depending on the frequency of the heat input. Solar soft X-ray spectroscopic imager will be mounted in the sounding rocket experiment of the Focusing Optics X-ray Solar Imager (FOXSI). This observation will deepen our understanding of heating processes to solve the “coronal heating problem”.

Crossover from BCS to Bose superconductivity: A functional integral approach

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

Randeria, M.; Sa de Melo, C.A.R.; Engelbrecht, J.R.

1993-04-01

We use a functional integral formulation to study the crossover from cooperative Cooper pairing to the formation and condensation of tightly bound pairs in a 3D continuum model of fermions with attractive interactions. The inadequacy of a saddle point approximation with increasing coupling is pointed out, and the importance of temporal (quantum) fluctuations for normal state properties at intermediate and strong coupling is emphasized. In addition to recovering the Nozieres-Schmitt-Pink interpolation scheme for T{sub c}, and the Leggett variational results for T = 0, we also present results for evolution of the time-dependent Ginzburg-Landau equation and collective mode spectrum asmore » a function of the coupling.« less

Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

NASA Astrophysics Data System (ADS)

Ji, Pengfei; Zhang, Yuwen

2016-03-01

On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provides a general way that is accessible to other metals in laser heating.

Full four-component relativistic calculations of the one-bond 77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides.

PubMed

Rusakov, Yury Yu; Rusakova, Irina L; Krivdin, Leonid B

2014-05-01

Four-component relativistic calculations of (77)Se-(13)C spin-spin coupling constants have been performed in the series of selenium heterocycles and their parent open-chain selenides. It has been found that relativistic effects play an essential role in the selenium-carbon coupling mechanism and could result in a contribution of as much as 15-25% of the total values of the one-bond selenium-carbon spin-spin coupling constants. In the overall contribution of the relativistic effects to the total values of (1)J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin-orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second-order polarization propagator approach (CC2) with the four-component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of (1)J(Se,C). Solvent effects in the values of (1)J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2-78.4) are next to negligible decreasing negative (1)J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of (77)Se-(13)C spin-spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1-0.2-Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd.

A particle-particle hybrid method for kinetic and continuum equations

NASA Astrophysics Data System (ADS)

Tiwari, Sudarshan; Klar, Axel; Hardt, Steffen

2009-10-01

We present a coupling procedure for two different types of particle methods for the Boltzmann and the Navier-Stokes equations. A variant of the DSMC method is applied to simulate the Boltzmann equation, whereas a meshfree Lagrangian particle method, similar to the SPH method, is used for simulations of the Navier-Stokes equations. An automatic domain decomposition approach is used with the help of a continuum breakdown criterion. We apply adaptive spatial and time meshes. The classical Sod's 1D shock tube problem is solved for a large range of Knudsen numbers. Results from Boltzmann, Navier-Stokes and hybrid solvers are compared. The CPU time for the hybrid solver is 3-4 times faster than for the Boltzmann solver.

Study of. lambda. parameters and crossover phenomena in SU(N) x SU(N) sigma models in two dimensions

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

Shigemitsu, J; Kogut, J B

1981-01-01

The spin system analogues of recent studies of the string tension and ..lambda.. parameters of SU(N) gauge theories in 4 dimensions are carried out for the SU(N) x SU(N) and O(N) models in 2 dimensions. The relations between the ..lambda.. parameters of both the Euclidean and Hamiltonian formulation of the lattice models and the ..lambda.. parameter of the continuum models are obtained. The one loop finite renormalization of the speed of light in the lattice Hamiltonian formulations of the O(N) and SU(N) x SU(N) models is calculated. Strong coupling calculations of the mass gaps of these spin models are donemore » for all N and the constants of proportionality between the gap and the ..lambda.. parameter of the continuum models are obtained. These results are contrasted with similar calculations for the SU(N) gauge models in 3+1 dimensions. Identifying suitable coupling constants for discussing the N ..-->.. infinity limits, the numerical results suggest that the crossover from weak to strong coupling in the lattice O(N) models becomes less abrupt as N increases while the crossover for the SU(N) x SU(N) models becomes more abrupt. The crossover in SU(N) gauge theories also becomes more abrupt with increasing N, however, at an even greater rate than in the SU(N) x SU(N) spin models.« less

Four-body extension of the continuum-discretized coupled-channels method

NASA Astrophysics Data System (ADS)

Descouvemont, P.

2018-06-01

I develop an extension of the continuum-discretized coupled-channels (CDCC) method to reactions where both nuclei present a low breakup threshold. This leads to a four-body model, where the only inputs are the interactions describing the colliding nuclei, and the four optical potentials between the fragments. Once these potentials are chosen, the model does not contain any additional parameter. First I briefly discuss the general formalism, and emphasize the need for dealing with large coupled-channel systems. The method is tested with existing benchmarks on 4 α bound states with the Ali-Bodmer potential. Then I apply the four-body CDCC to the 11Be+d system, where I consider the 10Be(0+,2+)+n configuration for 11Be. I show that breakup channels are crucial to reproduce the elastic cross section, but that core excitation plays a weak role. The 7Li+d system is investigated with an α +t cluster model for 7Li. I show that breakup channels significantly improve the agreement with the experimental cross section, but an additional imaginary term, simulating missing transfer channels, is necessary. The full CDCC results can be interpreted by equivalent potentials. For both systems, the real part is weakly affected by breakup channels, but the imaginary part is strongly modified. I suggest that the present wave functions could be used in future DWBA calculations.

Characteristics of Coupled Nongray Radiating Gas Flows with Ablation Product Effects About Blunt Bodies During Planetary Entries. Ph.D. Thesis - North Carolina State Univ.

NASA Technical Reports Server (NTRS)

Sutton, K.

1973-01-01

A computational method was developed for the fully-coupled solution of nongray, radiating gas flows with ablation product effects about blunt bodies during planetary entries. The treatment of radiation accounts for molecular band, continuum, and atomic line transitions with a detailed frequency dependence of the absorption coefficient. The ablation of the entry body was solved as part of the solution for a steady-state ablation process. The method was applied by results at typical conditions during entry to Venus. The radiative heating rates along the downstream region of the body can exceed the stagnation point value. The radiative heating to the body is attenuated in the boundary layer at the downstream region of the body and at the stagnation point of the body. A study of the radiation, inviscid flow about spherically capped, conical bodies during planetary entries shows that the nondimensional, radiative heating distributions are nonsimilar with entry conditions. Caution should be exercised in attempting to extrapolate results from known distributions to other entry conditions for which solutions have not yet been obtained.

The Marriage Checkup: Increasing Access to Marital Health Care

PubMed Central

Morrill, Melinda

2016-01-01

Despite the ongoing prevalence of marital distress, very few couples seek therapy. Researchers and clinicians have increasingly been calling for innovative interventions that can reach a larger number of untreated couples. Based on a motivational marital health model, the Marriage Checkup (MC) was designed to attract couples who are unlikely to seek traditional tertiary therapy. The objective of the MC is to promote marital health for as broad of a population of couples as possible, much like regular physical health checkups. This first paper from the largest MC study to date examines whether the MC engaged previously unreached couples who might benefit from intervention. Interview and survey data suggested that the MC attracted couples across the distress continuum and was perceived by couples as more accessible than traditional therapy. Notably, the MC attracted a substantial number of couples who had not previously participated in marital interventions. The motivational health checkup model appeared to encourage a broad range of couples who might not have otherwise sought relationship services to deliberately take care of their marital health. Clinical implications are discussed. PMID:22145720

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

Ghosh, Soumya; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

Electron transfer and proton coupled electron transfer (PCET) reactions at electrochemical interfaces play an essential role in a broad range of energy conversion processes. The reorganization energy, which is a measure of the free energy change associated with solute and solvent rearrangements, is a key quantity for calculating rate constants for these reactions. We present a computational method for including the effects of the double layer and ionic environment of the diffuse layer in calculations of electrochemical solvent reorganization energies. This approach incorporates an accurate electronic charge distribution of the solute within a molecular-shaped cavity in conjunction with a dielectricmore » continuum treatment of the solvent, ions, and electrode using the integral equations formalism polarizable continuum model. The molecule-solvent boundary is treated explicitly, but the effects of the electrode-double layer and double layer-diffuse layer boundaries, as well as the effects of the ionic strength of the solvent, are included through an external Green’s function. The calculated total reorganization energies agree well with experimentally measured values for a series of electrochemical systems, and the effects of including both the double layer and ionic environment are found to be very small. This general approach was also extended to electrochemical PCET and produced total reorganization energies in close agreement with experimental values for two experimentally studied PCET systems. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center, funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.« less

Contemporary continuum QCD approaches to excited hadrons

NASA Astrophysics Data System (ADS)

El-Bennich, Bruno; Rojas, Eduardo

2016-03-01

Amongst the bound states produced by the strong interaction, radially excited meson and nucleon states offer an important phenomenological window into the long-range behavior of the coupling constant in Quantum Chromodynamics. We here report on some technical details related to the computation of the bound state's eigenvalue spectrum in the framework of Bethe-Salpeter and Faddeev equations.

High beta effects and nonlinear evolution of the TAE instability

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

Spong, D.A.

1992-12-31

The toroidal Alfven eigenmode has recently been observed experimentally on DIII-D and TFTR when neutral beams are injected near the Alfven velocity. This instability is also of concern for future high {beta} D-T devices where fusion by-product alpha populations will generally be super-Alfvenic. We have developed a gyrofluid model (with Landau closure) of the TAE mode which can include most of the relevant damping mechanisms (continuum damping, ion and electron damping, ion FLR and collisional trapped electron damping) as well as reproducing analytically predicted undamped growth rates relatively accurately. An important consideration in predicting future unstable TAE regimes is themore » effect of finite beta in the background plasma. Due to the Shafranov shift and distortion of the flux surfaces, the location of the stable TAE root and the continuum will shift with increasing {beta}. The net effect of this is to generally enhance continuum damping and stabilize the TAF instability. Also, as the pressure gradient drive from the background becomes increasingly important, coupling between TAE and background driven modes can alter the TAE mode. A further application of our gyrofluid model which will be discussed is the nonlinear evolution of the TAE instability. Gyrofluid models offer a convenient reduced description which is more amenable to computational nonlinear modeling than full kinetic particle models. Our results demonstrate the rise and crash phases of TAE activity similar to experimental observations. The saturation is caused by generation of m=0 n=0 components through nonlinear beatings of the n > 1 modes; these cause modifications to the original equilibrium profiles in such a direction as to decrease the instability drive. This is the gyrofluid analog of direct particle losses. The peak magnetic fluctuation level increases with increasing energetic species beta, resulting in non-resonant stochastization of magnetic field lines.« less

High beta effects and nonlinear evolution of the TAE instability

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

Spong, D.A.

1992-01-01

The toroidal Alfven eigenmode has recently been observed experimentally on DIII-D and TFTR when neutral beams are injected near the Alfven velocity. This instability is also of concern for future high [beta] D-T devices where fusion by-product alpha populations will generally be super-Alfvenic. We have developed a gyrofluid model (with Landau closure) of the TAE mode which can include most of the relevant damping mechanisms (continuum damping, ion and electron damping, ion FLR and collisional trapped electron damping) as well as reproducing analytically predicted undamped growth rates relatively accurately. An important consideration in predicting future unstable TAE regimes is themore » effect of finite beta in the background plasma. Due to the Shafranov shift and distortion of the flux surfaces, the location of the stable TAE root and the continuum will shift with increasing [beta]. The net effect of this is to generally enhance continuum damping and stabilize the TAF instability. Also, as the pressure gradient drive from the background becomes increasingly important, coupling between TAE and background driven modes can alter the TAE mode. A further application of our gyrofluid model which will be discussed is the nonlinear evolution of the TAE instability. Gyrofluid models offer a convenient reduced description which is more amenable to computational nonlinear modeling than full kinetic particle models. Our results demonstrate the rise and crash phases of TAE activity similar to experimental observations. The saturation is caused by generation of m=0 n=0 components through nonlinear beatings of the n > 1 modes; these cause modifications to the original equilibrium profiles in such a direction as to decrease the instability drive. This is the gyrofluid analog of direct particle losses. The peak magnetic fluctuation level increases with increasing energetic species beta, resulting in non-resonant stochastization of magnetic field lines.« less

The Coupled Physical Structure of Gas and Dust in the IM Lup Protoplanetary Disk

NASA Astrophysics Data System (ADS)

Cleeves, L. Ilsedore; Öberg, Karin I.; Wilner, David J.; Huang, Jane; Loomis, Ryan A.; Andrews, Sean M.; Czekala, Ian

2016-12-01

The spatial distribution of gas and solids in protoplanetary disks determines the composition and formation efficiency of planetary systems. A number of disks show starkly different distributions for the gas and small grains compared to millimeter-centimeter-sized dust. We present new Atacama Large Millimeter/Submillimeter Array observations of the dust continuum, CO, 13CO, and C18O in the IM Lup protoplanetary disk, one of the first systems where this dust-gas dichotomy was clearly seen. The 12CO is detected out to a radius of 970 au, while the millimeter continuum emission is truncated at just 313 au. Based upon these data, we have built a comprehensive physical and chemical model for the disk structure, which takes into account the complex, coupled nature of the gas and dust and the interplay between the local and external environment. We constrain the distributions of gas and dust, the gas temperatures, the CO abundances, the CO optical depths, and the incident external radiation field. We find that the reduction/removal of dust from the outer disk exposes this region to higher stellar and external radiation and decreases the rate of freeze-out, allowing CO to remain in the gas out to large radial distances. We estimate a gas-phase CO abundance of 5% of the interstellar medium value and a low external radiation field (G 0 ≲ 4). The latter is consistent with that expected from the local stellar population. We additionally find tentative evidence for ring-like continuum substructure, suggestions of isotope-selective photodissociation, and a diffuse gas halo.

Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles

NASA Astrophysics Data System (ADS)

Wang, Yan-Hua; Halik, Marcus; Wang, Chuan-Kui; Marder, Seth R.; Luo, Yi

2005-11-01

The vibronic profiles of one-photon absorption spectra of dioxaborine heterocycles in gas phase and solution have been calculated at the Hartree-Fock and density-functional-theory levels. The polarizable continuum model has been applied to simulate the solvent effect, while the linear coupling model is used to compute the Franck-Condon and Herzberg-Teller contributions. It is found that a good agreement between theory and experiment can be achieved when the solvent effect and electron correlation are taken into account simultaneously. For the first excited charge-transfer state, the maximum of its Herzberg-Teller profile is blueshifted from that of the Franck-Condon profile. The shifted energy is found to be around 0.2eV, which agrees well with the measured energy difference between two- and one-photon absorptions of the first excited state.

Controlling electronic couplings with tunable long wavelength pulses: Study of Autler-Townes splitting and XUV emission spectra

NASA Astrophysics Data System (ADS)

Harkema, Nathan; Liao, Chen-Ting; Sandhu, Arvinder

2017-04-01

Attosecond transient absorption spectroscopy (ATAS) enables the study of excited electron dynamics with unprecedented temporal and energy resolution. Many ATAS experiments use an extreme ultraviolet (XUV) pump pulse and a near-infrared (NIR) probe fixed at the fundamental laser frequency ( 800 nm) to study the light induced effects on electronic structure of atoms and molecules. We extend the technique by using an optical parametric amplifier in one arm of our setup, which allows us to independently tune the frequency of the probe pulse from 1200 to 1800 nm. These long-wavelength pulses allow us to explore a new regime, where we can control the couplings between nearby electronic states to alter the transient absorption lineshapes in atoms. We use this technique to investigate the 4p-3s detuning dependent Autler-Townes splitting of the 4p state in Helium. Light induced Floquet structures extending into the continuum are observed in our study. We demonstrate new tunable XUV emission channels from four-wave mixing processes, and the efficiency of these emissions can be strongly enhanced through resonant couplings. The tunable IR induced electronic couplings are also used to influence the autoionization dynamics in Argon. This work is supported by NSF Grant No. PHY-1505556 and ARO Grant No. W911NF-14-1-0383.

Numerical simulation of gas-phonon coupling in thermal transpiration flows.

PubMed

Guo, Xiaohui; Singh, Dhruv; Murthy, Jayathi; Alexeenko, Alina A

2009-10-01

Thermal transpiration is a rarefied gas flow driven by a wall temperature gradient and is a promising mechanism for gas pumping without moving parts, known as the Knudsen pump. Obtaining temperature measurements along capillary walls in a Knudsen pump is difficult due to extremely small length scales. Meanwhile, simplified analytical models are not applicable under the practical operating conditions of a thermal transpiration device, where the gas flow is in the transitional rarefied regime. Here, we present a coupled gas-phonon heat transfer and flow model to study a closed thermal transpiration system. Discretized Boltzmann equations are solved for molecular transport in the gas phase and phonon transport in the solid. The wall temperature distribution is the direct result of the interfacial coupling based on mass conservation and energy balance at gas-solid interfaces and is not specified a priori unlike in the previous modeling efforts. Capillary length scales of the order of phonon mean free path result in a smaller temperature gradient along the transpiration channel as compared to that predicted by the continuum solid-phase heat transfer. The effects of governing parameters such as thermal gradients, capillary geometry, gas and phonon Knudsen numbers and, gas-surface interaction parameters on the efficiency of thermal transpiration are investigated in light of the coupled model.

Soft X-ray continuum radiation from low-energy pinch discharges of hydrogen

NASA Astrophysics Data System (ADS)

Mills, R.; Booker, R.; Lu, Y.; Lu

2013-10-01

Under a study contracted by GEN3 Partners, spectra of high current pinch discharges in pure hydrogen and helium were recorded in the extreme ultraviolet radiation region at the Harvard Smithsonian Center for Astrophysics (CfA) in an attempt to reproduce experimental results published by BlackLight Power, Inc. (BLP) showing predicted continuum radiation due to hydrogen in the 10-30 nm region (Mills, R. L. and Lu, Y. 2010 Hydrino continuum transitions with cutoffs at 22.8 nm and 10.1 nm. Int. J. Hydrog. Energy 35, 8446-8456, doi:10.1016?j.ijhydene.2010.05.098). Alternative explanations were considered to the claimed interpretation of the continuum radiation as being that emitted during transitions of H to lower-energy states (hydrinos). Continuum radiation was observed at CfA in the 10-30 nm region that matched BLP's results. Considering the low energy of 5.2 J per pulse, the observed radiation in the energy range of about 120-40 eV, reference experiments and analysis of plasma gases, cryofiltration to remove contaminants, and spectra of the electrode metal, no conventional explanation was found in the prior or present work to be plausible including contaminants, electrode metal emission, and Bremsstrahlung, ion recombination, molecular or molecular ion band radiation, and instrument artifacts involving radicals and energetic ions reacting at the charge-coupled device and H2 re-radiation at the detector chamber. Moreover, predicted selective extraordinarily high-kinetic energy H was observed by the corresponding Doppler broadening of the Balmer α line.

Continuum Modeling of Inductor Hysteresis and Eddy Current Loss Effects in Resonant Circuits

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

Pries, Jason L.; Tang, Lixin; Burress, Timothy A.

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 frequencymore » and quality factor. The technique also successfully predicts a discontinuity in the frequency response of the ferrite inductor resonant circuit.« less

A continuum model for dynamic analysis of the Space Station

NASA Technical Reports Server (NTRS)

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.

Mitigation of Alfvenic activity by 3D magnetic perturbations on NSTX

DOE PAGES

Kramer, G. J.; Bortolon, A.; Ferraro, N. M.; ...

2016-07-05

Observations on the National Spherical Torus eXperiment (NSTX) indicate that externally applied non-axisymmetric magnetic perturbations (MP) can reduce the amplitude of Toroidal Alfven Eigenmodes (TAE) and Global Alfven Eigenmodes (GAE) in response to pulsed n=3 non-resonant fields. From full-orbit following Monte Carlo simulations with the 1- and 2-fluid resistive MHD plasma response to the magnetic perturbation included, it was found that in response to MP pulses the fast-ion losses increased and the fast-ion drive for the GAEs was reduced. The MP did not affect the fast-ion drive for the TAEs significantly but the Alfven continuum at the plasma edge wasmore » found to be altered due to the toroidal symmetry breaking which leads to coupling of different toroidal harmonics. The TAE gap was reduced at the edge creating enhanced continuum damping of the global TAEs, which is consistent with the observations. Furthermore, the results suggest that optimized non-axisymmetric MP might be exploited to control and mitigate Alfven instabilities by tailoring the fast-ion distribution function and/or continuum structure.« less

Some remarks on recent developments in micropolar continuum theory

NASA Astrophysics Data System (ADS)

Vilchevskaya, E. N.; Müller, W. H.

2018-04-01

This paper considers micropolar media that can undergo structural changes and do not a priori consist of indestructible material particles. Initially the pertinent literature is reviewed. Then the necessary theoretical framework for a continuum of that type is presented. The standard macroscopic equations for mass, linear and angular momentum are complemented by a recently proposed balance for the moment of inertia tensor, which contains a production term. Two examples illustrate the effect of the production. In the first example, we study a continuous stream of matter on a conveyor belt going through a crusher so that the total number of particles will change. In context with this example, it is also clear that the traditional Lagrangian way of describing the motion of solids is no longer adequate and must be replaced by the Eulerian point of view known from fluid mechanics. The second example deals with hollow particles which rotate because of the presence of body couples. Now a transient temperature field is superimposed such that the moment of inertia field changes due to the thermal expansion of particles. This in turn results in rotational motion that is no longer constant but varies in space and time.

Modeling the influence of the Casimir force on the pull-in instability of nanowire-fabricated nanotweezers

NASA Astrophysics Data System (ADS)

Farrokhabadi, Amin; Mokhtari, Javad; Rach, Randolph; Abadyan, Mohamadreza

2015-09-01

The Casimir force can strongly interfere with the pull-in performance of ultra-small structures. The strength of the Casimir force is significantly affected by the geometries of interacting bodies. Previous investigators have exclusively studied the effect of the Casimir force on the electromechanical instability of nanostructures with planar geometries. However no work has yet considered this effect on the pull-in instability of systems with cylindrical geometries such as nanotweezers fabricated from nanotube/nanowires. In our present work, the influence of the Casimir attraction on the electrostatic response and pull-in instability of nanotweezers fabricated from cylindrical conductive nanowires/nanotubes is theoretically investigated. An asymptotic solution, based on scattering theory, is applied to consider the effect of vacuum fluctuations in the theoretical model. The Euler-Bernoulli beam model is employed, in conjunction with the size-dependent modified couple stress continuum theory, to derive the governing equation of the nanotweezers. The governing nonlinear equations are solved by two different approaches, i.e., the modified Adomian-Padé method (MAD-Padé) and a numerical solution. Various aspects of the problem, i.e., the variation of pull-in parameters, effect of geometry, coupling between the Casimir force and size dependency effects and comparison with the van der Waals force regime are discussed.

Rogue wave in coupled electric transmission line

NASA Astrophysics Data System (ADS)

Duan, J. K.; Bai, Y. L.

2018-03-01

Distributed electrical transmission lines that consist of a large number of identical sections have been theoretically studied in the present paper. The rogue wave is analyzed and predicted using the nonlinear Schrodinger equation (NLSE). The results indicate that, in the continuum limit, the voltage for the transmission line is described in some cases by the NLSE that is obtained using the traditional perturbation technique. The dependences of the characteristics of the rouge wave parameters on the coupled electric transmission line are shown in the paper. As is well known, rogue waves can be found for a large number of oceanic disasters, and such waves may be disastrous. However, the results of the present paper for coupled electric transmission lines may be useful.

Near Continuum Velocity and Temperature Coupled Compressible Boundary Layer Flow over a Flat Plate

NASA Astrophysics Data System (ADS)

He, Xin; Cai, Chunpei

2017-04-01

The problem of a compressible gas flows over a flat plate with the velocity-slip and temperature-jump boundary conditions are being studied. The standard single- shooting method is applied to obtain the exact solutions for velocity and temperature profiles when the momentum and energy equations are weakly coupled. A double-shooting method is applied if these two equations are closely coupled. If the temperature affects the velocity directly, more significant velocity slip happens at locations closer to the plate's leading edge, and inflections on the velocity profiles appear, indicating flows may become unstable. As a consequence, the temperature-jump and velocity-slip boundary conditions may trigger earlier flow transitions from a laminar to a turbulent flow state.

Continuum and three-nucleon force effects on Be 9 energy levels

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

Langhammer, Joachim; Navrátil, Petr; Quaglioni, Sofia

2015-02-05

In this paper, we extend the recently proposed ab initio no-core shell model with continuum to include three-nucleon (3N) interactions beyond the few-body domain. The extended approach allows for the assessment of effects of continuum degrees of freedom as well as of the 3N force in ab initio calculations of structure and reaction observables of p- and lower-sd-shell nuclei. As a first application we concentrate on energy levels of the 9Be system for which all excited states lie above the n- 8Be threshold. For all energy levels, the inclusion of the continuum significantly improves the agreement with experiment, which wasmore » an issue in standard no-core shell model calculations. Furthermore, we find the proper treatment of the continuum indispensable for reliable statements about the quality of the adopted 3N interaction from chiral effective field theory. Finally, in particular, we find the 1/2 + resonance energy, which is of astrophysical interest, in good agreement with experiment.« less

Relation between quantum probe and entanglement in n-qubit systems within Markovian and non-Markovian environments

NASA Astrophysics Data System (ADS)

Rangani Jahromi, Hossein

2017-08-01

We address in detail the process of parameter estimation for an n-qubit system dissipating into a cavity in which the qubits are coupled to the single-mode cavity field via coupling constant g which should be estimated. In addition, the cavity field interacts with an external field considered as a set of continuum harmonic oscillators. We analyse the behaviour of the quantum Fisher information (QFI) for both weak and strong coupling regimes. In particular, we show that in strong coupling regime, the memory effects are dominant, leading to an oscillatory variation in the dynamics of the QFI and consequently information flowing from the environment to the quantum system. We show that when the number of the qubits or the coupling strength rises, the oscillations, signs of non-Markovian evolution of the QFI, increase. This indicates that in the strong-coupling regime, increasing the size of the system or the coupling strength remarkably enhances the reversed flow of information. Moreover, we find that it is possible to retard the QFI loss during the time evolution and therefore enhance the estimation of the parameter using a cavity with a larger decay rate factor. Furthermore, analysing the dynamics of the QFI and negativity of the probe state, we reveal a close relationship between the entanglement of probes and their capability for estimating the parameter. It is shown that in order to perform a better estimation of the parameter, we should avoid measuring when the entanglement between the probes is maximized.

A poroelastic model coupled to a fluid network with applications in lung modelling.

PubMed

Berger, Lorenz; Bordas, Rafel; Burrowes, Kelly; Grau, Vicente; Tavener, Simon; Kay, David

2016-01-01

We develop a lung ventilation model based on a continuum poroelastic representation of lung parenchyma that is strongly coupled to a pipe network representation of the airway tree. The continuous system of equations is discretized using a low-order stabilised finite element method. The framework is applied to a realistic lung anatomical model derived from computed tomography data and an artificially generated airway tree to model the conducting airway region. Numerical simulations produce physiologically realistic solutions and demonstrate the effect of airway constriction and reduced tissue elasticity on ventilation, tissue stress and alveolar pressure distribution. The key advantage of the model is the ability to provide insight into the mutual dependence between ventilation and deformation. This is essential when studying lung diseases, such as chronic obstructive pulmonary disease and pulmonary fibrosis. Thus the model can be used to form a better understanding of integrated lung mechanics in both the healthy and diseased states. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Particle Methods for Simulating Atomic Radiation in Hypersonic Reentry Flows

NASA Astrophysics Data System (ADS)

Ozawa, T.; Wang, A.; Levin, D. A.; Modest, M.

2008-12-01

With a fast reentry speed, the Stardust vehicle generates a strong shock region ahead of its blunt body with a temperature above 60,000 K. These extreme Mach number flows are sufficiently energetic to initiate gas ionization processes and thermal and chemical ablation processes. The nonequilibrium gaseous radiation from the shock layer is so strong that it affects the flowfield macroparameter distributions. In this work, we present the first loosely coupled direct simulation Monte Carlo (DSMC) simulations with the particle-based photon Monte Carlo (p-PMC) method to simulate high-Mach number reentry flows in the near-continuum flow regime. To efficiently capture the highly nonequilibrium effects, emission and absorption cross section databases using the Nonequilibrium Air Radiation (NEQAIR) were generated, and atomic nitrogen and oxygen radiative transport was calculated by the p-PMC method. The radiation energy change calculated by the p-PMC method has been coupled in the DSMC calculations, and the atomic radiation was found to modify the flow field and heat flux at the wall.

Simulation of Hydraulic and Natural Fracture Interaction Using a Coupled DFN-DEM Model

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

Zhou, J.; Huang, H.; Deo, M.

2016-03-01

The presence of natural fractures will usually result in a complex fracture network due to the interactions between hydraulic and natural fracture. The reactivation of natural fractures can generally provide additional flow paths from formation to wellbore which play a crucial role in improving the hydrocarbon recovery in these ultra-low permeability reservoir. Thus, accurate description of the geometry of discrete fractures and bedding is highly desired for accurate flow and production predictions. Compared to conventional continuum models that implicitly represent the discrete feature, Discrete Fracture Network (DFN) models could realistically model the connectivity of discontinuities at both reservoir scale andmore » well scale. In this work, a new hybrid numerical model that couples Discrete Fracture Network (DFN) and Dual-Lattice Discrete Element Method (DL-DEM) is proposed to investigate the interaction between hydraulic fracture and natural fractures. Based on the proposed model, the effects of natural fracture orientation, density and injection properties on hydraulic-natural fractures interaction are investigated.« less

Simulation of Hydraulic and Natural Fracture Interaction Using a Coupled DFN-DEM Model

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

J. Zhou; H. Huang; M. Deo

The presence of natural fractures will usually result in a complex fracture network due to the interactions between hydraulic and natural fracture. The reactivation of natural fractures can generally provide additional flow paths from formation to wellbore which play a crucial role in improving the hydrocarbon recovery in these ultra-low permeability reservoir. Thus, accurate description of the geometry of discrete fractures and bedding is highly desired for accurate flow and production predictions. Compared to conventional continuum models that implicitly represent the discrete feature, Discrete Fracture Network (DFN) models could realistically model the connectivity of discontinuities at both reservoir scale andmore » well scale. In this work, a new hybrid numerical model that couples Discrete Fracture Network (DFN) and Dual-Lattice Discrete Element Method (DL-DEM) is proposed to investigate the interaction between hydraulic fracture and natural fractures. Based on the proposed model, the effects of natural fracture orientation, density and injection properties on hydraulic-natural fractures interaction are investigated.« less

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

Where is the continuum in lattice quantum chromodynamics?

NASA Technical Reports Server (NTRS)

Kennedy, A. D.; Pendleton, B. J.; Kuti, J.; Meyer, S.

1985-01-01

A Monte Carlo calculation of the quark-liberating phase transition in lattice quantum chromodynamics is presented. The transition temperature as a function of the lattice coupling g does not scale according to the perturbative beta function for 6/g-squared less than 6.1. Finite-size scaling is used in analyzing the properties of the lattice system near the transition point.

Pore-scale simulation of CO2-water-rock interactions

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

How nonperturbative is the infrared regime of Landau gauge Yang-Mills correlators?

NASA Astrophysics Data System (ADS)

Reinosa, U.; Serreau, J.; Tissier, M.; Wschebor, N.

2017-07-01

We study the Landau gauge correlators of Yang-Mills fields for infrared Euclidean momenta in the context of a massive extension of the Faddeev-Popov Lagrangian which, we argue, underlies a variety of continuum approaches. Standard (perturbative) renormalization group techniques with a specific, infrared-safe renormalization scheme produce so-called decoupling and scaling solutions for the ghost and gluon propagators, which correspond to nontrivial infrared fixed points. The decoupling fixed point is infrared stable and weakly coupled, while the scaling fixed point is unstable and generically strongly coupled except for low dimensions d →2 . Under the assumption that such a scaling fixed point exists beyond one-loop order, we find that the corresponding ghost and gluon scaling exponents are, respectively, 2 αF=2 -d and 2 αG=d at all orders of perturbation theory in the present renormalization scheme. We discuss the relation between the ghost wave function renormalization, the gluon screening mass, the scale of spectral positivity violation, and the gluon mass parameter. We also show that this scaling solution does not realize the standard Becchi-Rouet-Stora-Tyutin symmetry of the Faddeev-Popov Lagrangian. Finally, we discuss our findings in relation to the results of nonperturbative continuum methods.

Thermal behavior of Charmonium in the vector channel from QCD sum rules

NASA Astrophysics Data System (ADS)

Dominguez, C. A.; Loewe, M.; Rojas, J. C.; Zhang, Y.

2010-11-01

The thermal evolution of the hadronic parameters of charmonium in the vector channel, i.e. the J/Ψ resonance mass, coupling (leptonic decay constant), total width, and continuum threshold are analyzed in the framework of thermal Hilbert moment QCD sum rules. The continuum threshold s0 has the same behavior as in all other hadronic channels, i.e. it decreases with increasing temperature until the PQCD threshold s0 = 4mQ2 is reached at T≃1.22Tc (mQ is the charm quark mass). The other hadronic parameters behave in a very different way from those of light-light and heavy-light quark systems. The J/Ψ mass is essentially constant in a wide range of temperatures, while the total width grows with temperature up to T≃1.04Tc beyond which it decreases sharply with increasing T. The resonance coupling is also initially constant beginning to increase monotonically around T≃Tc. This behavior of the total width and of the leptonic decay constant is a strong indication that the J/Ψ resonance might survive beyond the critical temperature for deconfinement, in agreement with some recent lattice QCD results.

Elastic scattering of ^4He by ^6Li at E(^4He) = 24, 25, and 26 MeV

NASA Astrophysics Data System (ADS)

Bartosz, E. E.; Cathers, P. D.; Kemper, K. W.; Maréchal, F.; Rusek, K.

1998-11-01

A previous optical model analysis of the elastic scattering of ^4He by ^6Li at E(^4He) = 18.5 MeV (P. V. Green, K. W. Kemper, P. L. Kerr, K. Mohajeri, E. G. Myers, D. Robson, K. Rusek and I. J. Thompson, Phys. Rev. C 53) 2862 (1996)., as well as a cluster-folded continuum- discretized coupled channels analysis (K. Rusek, P. V. Green, P. L. Kerr, and K. W. Kemper, Phys. Rev. C 56) 1895 (1997)., resulted in a good description of the data set, but the optical model analysis yielded a poor description of the 25 MeV elastic scattering data measured at the same time. New elastic and inelastic scattering angular distribution cross sections are reported for ^4He + ^6Li at E(^4He) = 24, 25 and 26 MeV. Three energies were used to rule out anomalous scattering at 25 MeV. The results of a cluster-folded continuum- discretized coupled channels analysis similar to that used with the 18.5 MeV data are presented for the three new data sets at 24, 25, and 26 MeV.

High order ADER schemes for a unified first order hyperbolic formulation of Newtonian continuum mechanics coupled with electro-dynamics

NASA Astrophysics Data System (ADS)

Dumbser, Michael; Peshkov, Ilya; Romenski, Evgeniy; Zanotti, Olindo

2017-11-01

In this paper, we propose a new unified first order hyperbolic model of Newtonian continuum mechanics coupled with electro-dynamics. The model is able to describe the behavior of moving elasto-plastic dielectric solids as well as viscous and inviscid fluids in the presence of electro-magnetic fields. It is actually a very peculiar feature of the proposed PDE system that viscous fluids are treated just as a special case of elasto-plastic solids. This is achieved by introducing a strain relaxation mechanism in the evolution equations of the distortion matrix A, which in the case of purely elastic solids maps the current configuration to the reference configuration. The model also contains a hyperbolic formulation of heat conduction as well as a dissipative source term in the evolution equations for the electric field given by Ohm's law. Via formal asymptotic analysis we show that in the stiff limit, the governing first order hyperbolic PDE system with relaxation source terms tends asymptotically to the well-known viscous and resistive magnetohydrodynamics (MHD) equations. Furthermore, a rigorous derivation of the model from variational principles is presented, together with the transformation of the Euler-Lagrange differential equations associated with the underlying variational problem from Lagrangian coordinates to Eulerian coordinates in a fixed laboratory frame. The present paper hence extends the unified first order hyperbolic model of Newtonian continuum mechanics recently proposed in [110,42] to the more general case where the continuum is coupled with electro-magnetic fields. The governing PDE system is symmetric hyperbolic and satisfies the first and second principle of thermodynamics, hence it belongs to the so-called class of symmetric hyperbolic thermodynamically compatible systems (SHTC), which have been studied for the first time by Godunov in 1961 [61] and later in a series of papers by Godunov and Romenski [67,69,119]. An important feature of the proposed model is that the propagation speeds of all physical processes, including dissipative processes, are finite. The model is discretized using high order accurate ADER discontinuous Galerkin (DG) finite element schemes with a posteriori subcell finite volume limiter and using high order ADER-WENO finite volume schemes. We show numerical test problems that explore a rather large parameter space of the model ranging from ideal MHD, viscous and resistive MHD over pure electro-dynamics to moving dielectric elastic solids in a magnetic field.

B*Bπ coupling using relativistic heavy quarks

DOE PAGES

Flynn, J. M.; Fritzsch, P.; Kawanai, T.; ...

2016-01-27

We report on a calculation of the B*Bπ coupling in lattice QCD. The strong matrix element (Bπ|B*) is directly related to the leading order low-energy constant in heavy meson chiral perturbation theory (HM ΧPT) for B mesons. We carry out our calculation directly at the b-quark mass using a non-perturbatively tuned clover action that controls discretization effects of order |p →a| and (ma) n for all n. Our analysis is performed on RBC/UKQCD gauge configurations using domain-wall fermions and the Iwasaki gauge action at two lattice spacings of a –1 = 1.729(25) GeV, a –1 = 2.281 (28) GeV, andmore » unitary pion masses down to 290 MeV. We achieve good statistical precision and control all systematic uncertainties, giving a final result for the HM ΧPT coupling g b = 0.56(3) stat(7) sys in the continuum and at the physical light-quark masses. Furthermore, this is the first calculation performed directly at the physical b-quark mass and lies in the region one would expect from carrying out an interpolation between previous results at the charm mass and at the static point.« less

Terahertz atmospheric attenuation and continuum effects

NASA Astrophysics Data System (ADS)

Slocum, David M.; Goyette, Thomas M.; Slingerland, Elizabeth J.; Giles, Robert H.; Nixon, William E.

2013-05-01

Remote sensing over long path lengths has become of greater interest in the terahertz frequency region. Applications such as pollution monitoring and detection of energetic chemicals are of particular interest. Although there has been much attention to atmospheric effects over narrow frequency windows, accurate measurements across a wide spectrum is lacking. The water vapor continuum absorption spectrum was investigated using Fourier Transform Spectroscopy. The continuum effect gives rise to an excess absorption that is unaccounted for in just a resonant line spectrum simulation. The transmission of broadband terahertz radiation from 0.300THz - 1.5THz through air with varying relative humidity levels was recorded for multiple path lengths. From these data, the absorption coefficient as a function of frequency was determined and compared with model calculations. The intensity and location of the strong absorption lines were in good agreement with spectral databases such as the 2008 HITRAN database and the JPL database. However, a noticeable continuum effect was observed particularly in the atmospheric transmission windows. A small discrepancy still remained even after accounting for continuum absorption using the best available data from the literature. This discrepancy, when projected over a one kilometer path length, typical of distances used in remote sensing, can cause a 30dB difference between calculated and observed attenuation. From the experimental and resonant line simulation spectra the air-broadening continuum parameter was calculated and compared with values available in the literature.

Pathophysiological Progression Model for Selected Toxicological Endpoints

EPA Science Inventory

The existing continuum paradigms are effective models to organize toxicological data associated with endpoints used in human health assessments. A compendium of endpoints characterized along a pathophysiological continuum would serve to: weigh the relative importance of effects o...

Development of a 3D Soil-Plant-Atmosphere Continuum (SPAC) coupled to a Land Surface Model

NASA Astrophysics Data System (ADS)

Bisht, G.; Riley, W. J.; Lorenzetti, D.; Tang, J.

2015-12-01

Exchange of water between the atmosphere and biosphere via evapotranspiration (ET) influences global hydrological, energy, and biogeochemical cycles. Isotopic analysis has shown that evapotranspiration over the continents is largely dominated by transpiration. Water is taken up from soil by plant roots, transported through the plant's vascular system, and evaporated from the leaves. Yet current Land Surface Models (LSMs) integrated into Earth System Models (ESMs) treat plant roots as passive components. These models distribute the ET sink vertically over the soil column, neglect the vertical pressure distribution along the plant vascular system, and assume that leaves can directly access water from any soil layer within the root zone. Numerous studies have suggested that increased warming due to climate change will lead drought and heat-induced tree mortality. A more mechanistic treatment of water dynamics in the soil-plant-atmosphere continuum (SPAC) is essential for investigating the fate of ecosystems under a warmer climate. In this work, we describe a 3D SPAC model that can be coupled to a LSM. The SPAC model uses the variably saturated Richards equations to simulate water transport. The model uses individual governing equations and constitutive relationships for the various SPAC components (i.e., soil, root, and xylem). Finite volume spatial discretization and backward Euler temporal discretization is used to solve the SPAC model. The Portable, Extensible Toolkit for Scientific Computation (PETSc) is used to numerically integrate the discretized system of equations. Furthermore, PETSc's multi-physics coupling capability (DMComposite) is used to solve the tightly coupled system of equations of the SPAC model. Numerical results are presented for multiple test problems.

THE COUPLED PHYSICAL STRUCTURE OF GAS AND DUST IN THE IM Lup PROTOPLANETARY DISK

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

Cleeves, L. Ilsedore; Öberg, Karin I.; Wilner, David J.

The spatial distribution of gas and solids in protoplanetary disks determines the composition and formation efficiency of planetary systems. A number of disks show starkly different distributions for the gas and small grains compared to millimeter–centimeter-sized dust. We present new Atacama Large Millimeter/Submillimeter Array observations of the dust continuum, CO, {sup 13}CO, and C{sup 18}O in the IM Lup protoplanetary disk, one of the first systems where this dust–gas dichotomy was clearly seen. The {sup 12}CO is detected out to a radius of 970 au, while the millimeter continuum emission is truncated at just 313 au. Based upon these data,more » we have built a comprehensive physical and chemical model for the disk structure, which takes into account the complex, coupled nature of the gas and dust and the interplay between the local and external environment. We constrain the distributions of gas and dust, the gas temperatures, the CO abundances, the CO optical depths, and the incident external radiation field. We find that the reduction/removal of dust from the outer disk exposes this region to higher stellar and external radiation and decreases the rate of freeze-out, allowing CO to remain in the gas out to large radial distances. We estimate a gas-phase CO abundance of 5% of the interstellar medium value and a low external radiation field ( G {sub 0} ≲ 4). The latter is consistent with that expected from the local stellar population. We additionally find tentative evidence for ring-like continuum substructure, suggestions of isotope-selective photodissociation, and a diffuse gas halo.« less

Plume Impingement to the Lunar Surface: A Challenging Problem for DSMC

NASA Technical Reports Server (NTRS)

Lumpkin, Forrest; Marichalar, Jermiah; Piplica, Anthony

2007-01-01

The President's Vision for Space Exploration calls for the return of human exploration of the Moon. The plans are ambitious and call for the creation of a lunar outpost. Lunar Landers will therefore be required to land near predeployed hardware, and the dust storm created by the Lunar Lander's plume impingement to the lunar surface presents a hazard. Knowledge of the number density, size distribution, and velocity of the grains in the dust cloud entrained into the flow is needing to develop mitigation strategies. An initial step to acquire such knowledge is simulating the associated plume impingement flow field. The following paper presents results from a loosely coupled continuum flow solver/Direct Simulation Monte Carlo (DSMC) technique for simulating the plume impingement of the Apollo Lunar module on the lunar surface. These cases were chosen for initial study to allow for comparison with available Apollo video. The relatively high engine thrust and the desire to simulate interesting cases near touchdown result in flow that is nearly entirely continuum. The DSMC region of the flow field was simulated using NASA's DSMC Analysis Code (DAC) and must begin upstream of the impingement shock for the loosely coupled technique to succeed. It was therefore impossible to achieve mean free path resolution with a reasonable number of molecules (say 100 million) as is shown. In order to mitigate accuracy and performance issues when using such large cells, advanced techniques such as collision limiting and nearest neighbor collisions were employed. The final paper will assess the benefits and shortcomings of such techniques. In addition, the effects of plume orientation, plume altitude, and lunar topography, such as craters, on the flow field, the surface pressure distribution, and the surface shear stress distribution are presented.

Herschel - PACS Survey Of Protoplanetary Disks In Taurus - Auriga Observations Of [O I] And [C Ii], And Far-Infrared Continuum

NASA Technical Reports Server (NTRS)

Howard, Christian; Sandell, Goeran; Vacca, William D.; Duchene, Gaspard; Matthews, Geoffrey; Augereau, Jean-Charles; Barbado, David; Dent, William R. F.; Eiroa, Carlos; Grady, Carol;

Evaluating component effects of a prison-based treatment continuum.

PubMed

Butzin, Clifford A; Martin, Steven S; Inciardi, James A

2002-03-01

A continuum of correctional-based therapeutic community (TC) treatment programs for drug-involved offenders has been functioning for several years in Delaware. Previous evaluations have shown the efficacy of the full continuum for up to three years posttreatment, though there has been some question of the benefits of treatment within prison. The particular focus here is on the relative impact of the within-prison, transitional, and aftercare treatment components upon criminal recidivism and relapse to illicit drug use. The relative benefit of participation in each component is supported, over and above the effects of differences in demographics and histories of criminal behavior and illicit substance use. However, the residential transitional program effects are generally larger and more long lasting. Additionally, the two outcomes appear differentially sensitive to the degree of completion of the continuum. Copyright 2002 Elsevier Science Inc.

Transport Phenomena of Water in Molecular Fluidic Channels

PubMed Central

Vo, Truong Quoc; Kim, BoHung

2016-01-01

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

Computational study of effects of tension imbalance on phonation in a three-dimensional tubular larynx model.

PubMed

Xue, Qian; Zheng, Xudong; Mittal, Rajat; Bielamowicz, Steven

2014-07-01

The present study explores the use of a continuum-based computational model to investigate the effect of left-right tension imbalance on vocal fold (VF) vibrations and glottal aerodynamics, as well as its implication on phonation. The study allows us to gain new insights into the underlying physical mechanism of irregularities induced by VF tension imbalance associated with unilateral cricothyroid muscle paralysis. A three-dimensional simulation of glottal flow and VF dynamics in a tubular laryngeal model with tension imbalance was conducted by using a coupled flow-structure interaction computational model. Tension imbalance was modeled by reducing by 20% the Young's modulus of one of the VFs, while holding VF length constant. Effects of tension imbalance on vibratory characteristic of the VFs and on the time-varying properties of glottal airflow as well as the aerodynamic energy transfer are comprehensively analyzed. The analysis demonstrates that the continuum-based biomechanical model can provide a good description of phonatory dynamics in tension imbalance conditions. It is found that although 20% tension imbalance does not have noticeable effects on the fundamental frequency, it does lead to a larger glottal flow leakage and asymmetric vibrations of the two VFs. A detailed analysis of the energy transfer suggests that the majority of the energy is consumed by the lateral motion of the VFs and the net energy transferred to the softer fold is less than the one transferred to the normal fold. Copyright © 2014 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

Computational methods for coupling microstructural and micromechanical materials response simulations

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

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

2000-04-01

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

XGC developments for a more efficient XGC-GENE code coupling

NASA Astrophysics Data System (ADS)

Dominski, Julien; Hager, Robert; Ku, Seung-Hoe; Chang, Cs

2017-10-01

In the Exascale Computing Program, the High-Fidelity Whole Device Modeling project initially aims at delivering a tightly-coupled simulation of plasma neoclassical and turbulence dynamics from the core to the edge of the tokamak. To permit such simulations, the gyrokinetic codes GENE and XGC will be coupled together. Numerical efforts are made to improve the numerical schemes agreement in the coupling region. One of the difficulties of coupling those codes together is the incompatibility of their grids. GENE is a continuum grid-based code and XGC is a Particle-In-Cell code using unstructured triangular mesh. A field-aligned filter is thus implemented in XGC. Even if XGC originally had an approximately field-following mesh, this field-aligned filter permits to have a perturbation discretization closer to the one solved in the field-aligned code GENE. Additionally, new XGC gyro-averaging matrices are implemented on a velocity grid adapted to the plasma properties, thus ensuring same accuracy from the core to the edge regions.

Moving up the Continuum of Hope: Developing a Theory of Hope and Understanding Its Influence in Couples Therapy

ERIC Educational Resources Information Center

Ward, David B.; Wampler, Karen S.

2010-01-01

For years therapists have suggested that hope is an important catalyst in the process of change. This study takes a grounded theory approach to address the need for a clearer conceptualization of hope, and to place interventions that increase hope within a therapeutic context so that therapists know how and when to use those interventions. Fifteen…

Computational Overlap Coupling Between Micropolar Linear Elastic Continuum Finite Elements and Nonlinear Elastic Spherical Discrete Elements in One Dimension

DTIC Science & Technology

2013-01-01

Cracking in asphalt pavement . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Figure 2. 2D...metallic binder, figure 1(b)), particulate energetic materials (explosive crystalline grains with polymeric binder, figure 1(c)), asphalt pavement (stone...explosive HMX grains and at grain-matrix interfaces (2). (d) Cracking in asphalt pavement . 2 (i) it is limited by current computing power (even

Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach.

PubMed

Pavone, Michele; Cimino, Paola; De Angelis, Filippo; Barone, Vincenzo

2006-04-05

The nitrogen isotropic hyperfine coupling constant (hcc) and the g tensor of a prototypical spin probe (di-tert-butyl nitroxide, DTBN) in aqueous solution have been investigated by means of an integrated computational approach including Car-Parrinello molecular dynamics and quantum mechanical calculations involving a discrete-continuum embedding. The quantitative agreement between computed and experimental parameters fully validates our integrated approach. Decoupling of the structural, dynamical, and environmental contributions acting onto the spectral observables allows an unbiased judgment of the role played by different effects in determining the overall experimental observables and highlights the importance of finite-temperature vibrational averaging. Together with their intrinsic interest, our results pave the route toward more reliable interpretations of EPR parameters of complex systems of biological and technological relevance.

Enhanced photocurrent in engineered bacteriorhodopsin monolayer.

PubMed

Patil, Amol V; Premaruban, Thenhuan; Berthoumieu, Olivia; Watts, Anthony; Davis, Jason J

2012-01-12

The integration of the transmembrane protein bacteriorhodopsin (BR) with man-made electrode surfaces has attracted a great deal of interest for some two decades or more and holds significant promise from the perspective of derived photoresponse or energy capture interfaces. Here we demonstrate that a novel and strategically engineered cysteine site (M163C) can be used to intimately and effectively couple delipidated BR to supporting metallic electrode surfaces. By virtue of the combined effects of the greater surface molecular density afforded by delipidation, and the vicinity of the electrostatic changes associated with proton pumping to the transducing metallic continuum, the resulting films generate a considerably greater photocurrent density on wavelength-selective illumination than previously achievable with monolayers of BR. Given the uniquely photoresponsive, wavelength-selective, and photostable characteristics of this protein, the work has implications for utilization in solar energy capture and photodetector devices.

Strong Helioseismic Constraints on Weakly-Coupled Plasmas

NASA Astrophysics Data System (ADS)

Nayfonov, Alan

The extraordinary accuracy of helioseismic data allows detailed theoretical studies of solar plasmas. The necessity to produce solar models matching the experimental results in accuracy imposes strong constrains on the equations of state of solar plasmas. Several discrepancies between the experimental data and models have been successfully identified as the signatures of various non-ideal phenomena. Of a particular interest are questions of the position of the energy levels and the continuum edge and of the effect of the excited states in the solar plasma. Calculations of energy level and continuum shifts, based on the Green function formalism, appeared recently in the literature. These results have been used to examine effects of the shifts on the thermodynamic quantities. A comparison with helioseismic data has shown that the calculations based on lower-level approximations, such as the static screening in the effective two-particle wave equation, agree very well with the experimental data. However, the case of full dynamic screening produces thermodynamic quantities inconsistent with observations. The study of the effect of different internal partition functions on a complete set of thermodynamic quantities has revealed the signature of the excited states in the MHD (Mihalas, Hummer, Dappen) equation of state. The presence of exited states causes a characteristic 'wiggle' in the thermodynamic quantities due to the density-dependent occupation probabilities. This effect is absent if the ACTEX (ACTivity EXpansion) equation of state is used. The wiggle has been found to be most prominent in the quantities sensitive to density. The size of this excited states effect is well within the observational power of helioseismology, and very recent inversion analyses of helioseismic data seem to indicate the presence of the wiggle in the sun. This has a potential importance for the helioseismic determination of the helium abundance of the sun.

Plasma effect on fast-electron-impact-ionization from 2p state of hydrogen-like ions

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

Qi, Y. Y.; Ning, L. N.; Wang, J. G.

2013-12-15

Plasma effects on the high-energy electron-impact ionization process from 2p orbital of Hydrogen-like ions embedded in weakly coupled plasmas are investigated in the first Born approximation. The plasma screening of the Coulomb interaction between charged particles is represented by the Debye Hückel model. The screening of Coulomb interactions decreases the ionization energies and varies the wave functions for not only the bound orbital but also the continuum; the number of the summation for the angular-momentum states in the generalized oscillator strength densities is reduced with the plasma screening stronger when the ratio of ε/I{sub 2p} (I{sub 2p} is the ionizationmore » energy of 2p state and ε is the energy of the continuum electron) is kept, and then the contribution from the lower-angular-momentum states dominates the generalized oscillator strength densities, so the threshold phenomenon in the generalized oscillator strength densities and the double differential cross sections are remarkable: The accessional minima, the outstanding enhancement, and the resonance peaks emerge a certain energy region, whose energy position and width are related to the vicinity between δ and the critical value δ{sub nl}{sup c}, corresponding to the special plasma condition when the bound state |nl just enters the continuum; the multiple virtual-state enhancement and the multiple shape resonances in a certain energy domain also appear in the single differential cross section whenever the plasma screening parameter passes through a critical value δ{sub nl}{sup c}, which is similar to the photo-ionization process but different from it, where the dipole transition only happens, but multi-pole transition will occur in the electron-impact ionization process, so its multiple virtual-state enhancements and the multiple shape resonances appear more frequently than the photo-ionization process.« less

Multiscale Modeling of Mesoscale and Interfacial Phenomena

NASA Astrophysics Data System (ADS)

Petsev, Nikolai Dimitrov

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

Computational Tools for Interpreting Ion Channel pH-Dependence.

PubMed

Sazanavets, Ivan; Warwicker, Jim

2015-01-01

Activity in many biological systems is mediated by pH, involving proton titratable groups with pKas in the relevant pH range. Experimental analysis of pH-dependence in proteins focusses on particular sidechains, often with mutagenesis of histidine, due to its pKa near to neutral pH. The key question for algorithms that predict pKas is whether they are sufficiently accurate to effectively narrow the search for molecular determinants of pH-dependence. Through analysis of inwardly rectifying potassium (Kir) channels and acid-sensing ion channels (ASICs), mutational effects on pH-dependence are probed, distinguishing between groups described as pH-coupled or pH-sensor. Whereas mutation can lead to a shift in transition pH between open and closed forms for either type of group, only for pH-sensor groups does mutation modulate the amplitude of the transition. It is shown that a hybrid Finite Difference Poisson-Boltzmann (FDPB) - Debye-Hückel continuum electrostatic model can filter mutation candidates, providing enrichment for key pH-coupled and pH-sensor residues in both ASICs and Kir channels, in comparison with application of FDPB alone.

Computational Tools for Interpreting Ion Channel pH-Dependence

PubMed Central

Sazanavets, Ivan; Warwicker, Jim

2015-01-01

Activity in many biological systems is mediated by pH, involving proton titratable groups with pKas in the relevant pH range. Experimental analysis of pH-dependence in proteins focusses on particular sidechains, often with mutagenesis of histidine, due to its pKa near to neutral pH. The key question for algorithms that predict pKas is whether they are sufficiently accurate to effectively narrow the search for molecular determinants of pH-dependence. Through analysis of inwardly rectifying potassium (Kir) channels and acid-sensing ion channels (ASICs), mutational effects on pH-dependence are probed, distinguishing between groups described as pH-coupled or pH-sensor. Whereas mutation can lead to a shift in transition pH between open and closed forms for either type of group, only for pH-sensor groups does mutation modulate the amplitude of the transition. It is shown that a hybrid Finite Difference Poisson-Boltzmann (FDPB) – Debye-Hückel continuum electrostatic model can filter mutation candidates, providing enrichment for key pH-coupled and pH-sensor residues in both ASICs and Kir channels, in comparison with application of FDPB alone. PMID:25915903

Development of the T+M coupled flow–geomechanical simulator to describe fracture propagation and coupled flow–thermal–geomechanical processes in tight/shale gas systems

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

Kim, Jihoon; Moridis, George J.

2013-10-01

We developed a hydraulic fracturing simulator by coupling a flow simulator to a geomechanics code, namely T+M simulator. Modeling of the vertical fracture development involves continuous updating of the boundary conditions and of the data connectivity, based on the finite element method for geomechanics. The T+M simulator can model the initial fracture development during the hydraulic fracturing operations, after which the domain description changes from single continuum to double or multiple continua in order to rigorously model both flow and geomechanics for fracture-rock matrix systems. The T+H simulator provides two-way coupling between fluid-heat flow and geomechanics, accounting for thermoporomechanics, treatsmore » nonlinear permeability and geomechanical moduli explicitly, and dynamically tracks changes in the fracture(s) and in the pore volume. We also fully accounts for leak-off in all directions during hydraulic fracturing. We first validate the T+M simulator, matching numerical solutions with the analytical solutions for poromechanical effects, static fractures, and fracture propagations. Then, from numerical simulation of various cases of the planar fracture propagation, shear failure can limit the vertical fracture propagation of tensile failure, because of leak-off into the reservoirs. Slow injection causes more leak-off, compared with fast injection, when the same amount of fluid is injected. Changes in initial total stress and contributions of shear effective stress to tensile failure can also affect formation of the fractured areas, and the geomechanical responses are still well-posed.« less

Group-kinetic theory of turbulence

NASA Technical Reports Server (NTRS)

Tchen, C. M.

1986-01-01

The two phases are governed by two coupled systems of Navier-Stokes equations. The couplings are nonlinear. These equations describe the microdynamical state of turbulence, and are transformed into a master equation. By scaling, a kinetic hierarchy is generated in the form of groups, representing the spectral evolution, the diffusivity and the relaxation. The loss of memory in formulating the relaxation yields the closure. The network of sub-distributions that participates in the relaxation is simulated by a self-consistent porous medium, so that the average effect on the diffusivity is to make it approach equilibrium. The kinetic equation of turbulence is derived. The method of moments reverts it to the continuum. The equation of spectral evolution is obtained and the transport properties are calculated. In inertia turbulence, the Kolmogoroff law for weak coupling and the spectrum for the strong coupling are found. As the fluid analog, the nonlinear Schrodinger equation has a driving force in the form of emission of solitons by velocity fluctuations, and is used to describe the microdynamical state of turbulence. In order for the emission together with the modulation to participate in the transport processes, the non-homogeneous Schrodinger equation is transformed into a homogeneous master equation. By group-scaling, the master equation is decomposed into a system of transport equations, replacing the Bogoliubov system of equations of many-particle distributions. It is in the relaxation that the memory is lost when the ensemble of higher-order distributions is simulated by an effective porous medium. The closure is thus found. The kinetic equation is derived and transformed into the equation of spectral flow.

Electric dipole polarizability from first principles calculations

DOE PAGES

Miorelli, M.; Bacca, S.; Barnea, N.; ...

2016-09-19

The electric dipole polarizability quantifies the low-energy behavior of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of the dipole strength lies in the scattering continuum. In our paper we combine integral transforms with the coupled-cluster method and compute the dipole polarizability using bound-state techniques. Furthermore, employing different interactions from chiral effective field theory, we confirm the strong correlation between the dipole polarizability and the charge radius, and study its dependence on three-nucleon forces. Finally, we find good agreement with data for themore » 4He, 40Ca, and 16O nuclei, and predict the dipole polarizability for the rare nucleus 22O.« less

Asymmetric wave transmission in a diatomic acoustic/elastic metamaterial

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

Li, Bing; Tan, K. T., E-mail: ktan@uakron.edu

2016-08-21

Asymmetric acoustic/elastic wave transmission has recently been realized using nonlinearity, wave diffraction, or bias effects, but always at the cost of frequency distortion, direction shift, large volumes, or external energy. Based on the self-coupling of dual resonators, we propose a linear diatomic metamaterial, consisting of several small-sized unit cells, to realize large asymmetric wave transmission in low frequency domain (below 1 kHz). The asymmetric transmission mechanism is theoretically investigated, and numerically verified by both mass-spring and continuum models. This passive system does not require any frequency conversion or external energy, and the asymmetric transmission band can be theoretically predicted andmore » mathematically controlled, which extends the design concept of unidirectional transmission devices.« less

Dynamic analysis of Space Shuttle/RMS configuration using continuum approach

NASA Technical Reports Server (NTRS)

Ramakrishnan, Jayant; Taylor, Lawrence W., Jr.

1994-01-01

The initial assembly of Space Station Freedom involves the Space Shuttle, its Remote Manipulation System (RMS) and the evolving Space Station Freedom. The dynamics of this coupled system involves both the structural and the control system dynamics of each of these components. The modeling and analysis of such an assembly is made even more formidable by kinematic and joint nonlinearities. The current practice of modeling such flexible structures is to use finite element modeling in which the mass and interior dynamics is ignored between thousands of nodes, for each major component. The model characteristics of only tens of modes are kept out of thousands which are calculated. The components are then connected by approximating the boundary conditions and inserting the control system dynamics. In this paper continuum models are used instead of finite element models because of the improved accuracy, reduced number of model parameters, the avoidance of model order reduction, and the ability to represent the structural and control system dynamics in the same system of equations. Dynamic analysis of linear versions of the model is performed and compared with finite element model results. Additionally, the transfer matrix to continuum modeling is presented.

Prediction of Thermal Transport Properties of Materials with Microstructural Complexity

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

Chen, Youping

This project aims at overcoming the major obstacle standing in the way of progress in dynamic multiscale simulation, which is the lack of a concurrent atomistic-continuum method that allows phonons, heat and defects to pass through the atomistic-continuum interface. The research has led to the development of a concurrent atomistic-continuum (CAC) methodology for multiscale simulations of materials microstructural, mechanical and thermal transport behavior. Its efficacy has been tested and demonstrated through simulations of dislocation dynamics and phonon transport coupled with microstructural evolution in a variety of materials and through providing visual evidences of the nature of phonon transport, such asmore » showing the propagation of heat pulses in single and polycrystalline solids is partially ballistic and partially diffusive. In addition to providing understanding on phonon scattering with phase interface and with grain boundaries, the research has contributed a multiscale simulation tool for understanding of the behavior of complex materials and has demonstrated the capability of the tool in simulating the dynamic, in situ experimental studies of nonequilibrium transient transport processes in material samples that are at length scales typically inaccessible by atomistically resolved methods.« less

An integrative neuroscience model of "significance" processing.

PubMed

Williams, Leanne M

2006-03-01

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

Overset grid implementation of the complex Kohn variational method for electron-polyatomic molecule scattering

NASA Astrophysics Data System (ADS)

McCurdy, C. William; Lucchese, Robert L.; Greenman, Loren

2017-04-01

The complex Kohn variational method, which represents the continuum wave function in each channel using a combination of Gaussians and Bessel or Coulomb functions, has been successful in numerous applications to electron-polyatomic molecule scattering and molecular photoionization. The hybrid basis representation limits it to relatively low energies (< 50 eV) , requires an approximation to exchange matrix elements involving continuum functions, and hampers its coupling to modern electronic structure codes for the description of correlated target states. We describe a successful implementation of the method using completely adaptive overset grids to describe continuum functions, in which spherical subgrids are placed on every atomic center to complement a spherical master grid that describes the behavior at large distances. An accurate method for applying the free-particle Green's function on the grid eliminates the need to operate explicitly with the kinetic energy, enabling a rapidly convergent Arnoldi algorithm for solving linear equations on the grid, and no approximations to exchange operators are made. Results for electron scattering from several polyatomic molecules will be presented. Army Research Office, MURI, WN911NF-14-1-0383 and U. S. DOE DE-SC0012198 (at Texas A&M).

Constraints to microbial food safety policy: opinions from stakeholder groups along the farm to fork continuum.

PubMed

Sargeant, J M; Ramsingh, B; Wilkins, A; Travis, R G; Gavrus, D; Snelgrove, J W

2007-01-01

This exploratory qualitative study was conducted to identify constraints to microbial food safety policy in Canada and the USA from the perspective of stakeholder groups along the farm to fork continuum. Thirty-seven stakeholders participated in interviews or a focus group where semi-structured questions were used to facilitate discussion about constraints to policy development and implementation. An emergent grounded theory approach was used to determine themes and concepts that arose from the data (versus fitting the data to a hypothesis or a priori classification). Despite the plurality of stakeholders and the range of content expertise, participant perceptions emerged into five common themes, although, there were often disagreements as to the positive or negative attributes of specific concepts. The five themes included challenges related to measurement and objectives of microbial food safety policy goals, challenges arising from lack of knowledge, or problems with communication of knowledge coupled with current practices, beliefs and traditions; the complexity of the food system and the plurality of stakeholders; the economics of producing safe food and the limited resources to address the problem; and, issues related to decision-making and policy, including ownership of the problem and inappropriate inputs to the decision-making process. Responsibilities for food safety and for food policy failure were attributed to all stakeholders along the farm to fork continuum. While challenges regarding the biology of food safety were identified as constraints, a broader range of policy inputs encompassing social, economic and political considerations were also highlighted as critical to the development and implementation of effective food safety policy. Strategies to address these other inputs may require new, transdisciplinary approaches as an adjunct to the traditional science-based risk assessment model.

Derivation of a hydrodynamic theory for mesoscale dynamics in microswimmer suspensions

NASA Astrophysics Data System (ADS)

Reinken, Henning; Klapp, Sabine H. L.; Bär, Markus; Heidenreich, Sebastian

2018-02-01

In this paper, we systematically derive a fourth-order continuum theory capable of reproducing mesoscale turbulence in a three-dimensional suspension of microswimmers. We start from overdamped Langevin equations for a generic microscopic model (pushers or pullers), which include hydrodynamic interactions on both small length scales (polar alignment of neighboring swimmers) and large length scales, where the solvent flow interacts with the order parameter field. The flow field is determined via the Stokes equation supplemented by an ansatz for the stress tensor. In addition to hydrodynamic interactions, we allow for nematic pair interactions stemming from excluded-volume effects. The results here substantially extend and generalize earlier findings [S. Heidenreich et al., Phys. Rev. E 94, 020601 (2016), 10.1103/PhysRevE.94.020601], in which we derived a two-dimensional hydrodynamic theory. From the corresponding mean-field Fokker-Planck equation combined with a self-consistent closure scheme, we derive nonlinear field equations for the polar and the nematic order parameter, involving gradient terms of up to fourth order. We find that the effective microswimmer dynamics depends on the coupling between solvent flow and orientational order. For very weak coupling corresponding to a high viscosity of the suspension, the dynamics of mesoscale turbulence can be described by a simplified model containing only an effective microswimmer velocity.

Effect of Pore Pressure on Slip Failure of an Impermeable Fault: A Coupled Micro Hydro-Geomechanical Model

NASA Astrophysics Data System (ADS)

Yang, Z.; Juanes, R.

2015-12-01

The geomechanical processes associated with subsurface fluid injection/extraction is of central importance for many industrial operations related to energy and water resources. However, the mechanisms controlling the stability and slip motion of a preexisting geologic fault remain poorly understood and are critical for the assessment of seismic risk. In this work, we develop a coupled hydro-geomechanical model to investigate the effect of fluid injection induced pressure perturbation on the slip behavior of a sealing fault. The model couples single-phase flow in the pores and mechanics of the solid phase. Granular packs (see example in Fig. 1a) are numerically generated where the grains can be either bonded or not, depending on the degree of cementation. A pore network is extracted for each granular pack with pore body volumes and pore throat conductivities calculated rigorously based on geometry of the local pore space. The pore fluid pressure is solved via an explicit scheme, taking into account the effect of deformation of the solid matrix. The mechanics part of the model is solved using the discrete element method (DEM). We first test the validity of the model with regard to the classical one-dimensional consolidation problem where an analytical solution exists. We then demonstrate the ability of the coupled model to reproduce rock deformation behavior measured in triaxial laboratory tests under the influence of pore pressure. We proceed to study the fault stability in presence of a pressure discontinuity across the impermeable fault which is implemented as a plane with its intersected pore throats being deactivated and thus obstructing fluid flow (Fig. 1b, c). We focus on the onset of shear failure along preexisting faults. We discuss the fault stability criterion in light of the numerical results obtained from the DEM simulations coupled with pore fluid flow. The implication on how should faults be treated in a large-scale continuum model is also presented.

Baryon spectrum with Nf=2+1+1 twisted mass fermions

NASA Astrophysics Data System (ADS)

Alexandrou, C.; Drach, V.; Jansen, K.; Kallidonis, C.; Koutsou, G.

2014-10-01

The masses of the low-lying baryons are evaluated using a total of ten ensembles of dynamical twisted mass fermion gauge configurations. The simulations are performed using two degenerate flavors of light quarks, and a strange and a charm quark fixed to approximately their physical values. The light sea quarks correspond to pseudo scalar masses in the range of about 210 to 430 MeV. We use the Iwasaki improved gluonic action at three values of the coupling constant corresponding to lattice spacing a=0.094, 0.082 and 0.065 fm determined from the nucleon mass. We check for both finite volume and cutoff effects on the baryon masses. We examine the issue of isospin symmetry breaking for the octet and decuplet baryons and its dependence on the lattice spacing. We show that in the continuum limit isospin breaking is consistent with zero, as expected. We performed a chiral extrapolation of the forty baryon masses using SU(2) χPT. After taking the continuum limit and extrapolating to the physical pion mass our results are in good agreement with experiment. We provide predictions for the mass of the doubly charmed Ξcc*, as well as of the doubly and triply charmed Ωs that have not yet been determined experimentally.

Two-point functions in a holographic Kondo model

NASA Astrophysics Data System (ADS)

Erdmenger, Johanna; Hoyos, Carlos; O'Bannon, Andy; Papadimitriou, Ioannis; Probst, Jonas; Wu, Jackson M. S.

2017-03-01

We develop the formalism of holographic renormalization to compute two-point functions in a holographic Kondo model. The model describes a (0 + 1)-dimensional impurity spin of a gauged SU( N ) interacting with a (1 + 1)-dimensional, large- N , strongly-coupled Conformal Field Theory (CFT). We describe the impurity using Abrikosov pseudo-fermions, and define an SU( N )-invariant scalar operator O built from a pseudo-fermion and a CFT fermion. At large N the Kondo interaction is of the form O^{\\dagger}O, which is marginally relevant, and generates a Renormalization Group (RG) flow at the impurity. A second-order mean-field phase transition occurs in which O condenses below a critical temperature, leading to the Kondo effect, including screening of the impurity. Via holography, the phase transition is dual to holographic superconductivity in (1 + 1)-dimensional Anti-de Sitter space. At all temperatures, spectral functions of O exhibit a Fano resonance, characteristic of a continuum of states interacting with an isolated resonance. In contrast to Fano resonances observed for example in quantum dots, our continuum and resonance arise from a (0 + 1)-dimensional UV fixed point and RG flow, respectively. In the low-temperature phase, the resonance comes from a pole in the Green's function of the form - i< O >2, which is characteristic of a Kondo resonance.

The continuum of hydroclimate variability in western North America during the last millennium

USGS Publications Warehouse

Ault, Toby R.; Cole, Julia E.; Overpeck, Jonathan T.; Pederson, Gregory T.; St. George, Scott; Otto-Bliesner, Bette; Woodhouse, Connie A.; Deser, Clara

2013-01-01

The distribution of climatic variance across the frequency spectrum has substantial importance for anticipating how climate will evolve in the future. Here we estimate power spectra and power laws (ß) from instrumental, proxy, and climate model data to characterize the hydroclimate continuum in western North America (WNA). We test the significance of our estimates of spectral densities and ß against the null hypothesis that they reflect solely the effects of local (non-climate) sources of autocorrelation at the monthly timescale. Although tree-ring based hydroclimate reconstructions are generally consistent with this null hypothesis, values of ß calculated from long-moisture sensitive chronologies (as opposed to reconstructions), and other types of hydroclimate proxies, exceed null expectations. We therefore argue that there is more low-frequency variability in hydroclimate than monthly autocorrelation alone can generate. Coupled model results archived as part of the Climate Model Intercomparison Project 5 (CMIP5) are consistent with the null hypothesis and appear unable to generate variance in hydroclimate commensurate with paleoclimate records. Consequently, at decadal to multidecadal timescales there is more variability in instrumental and proxy data than in the models, suggesting that the risk of prolonged droughts under climate change may be underestimated by CMIP5 simulations of the future.

Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N2 in the Vicinity of the Hopfield Series of Autoionizing States.

PubMed

Klinker, Markus; Marante, Carlos; Argenti, Luca; González-Vázquez, Jesús; Martín, Fernando

2018-02-15

Direct measurement of autoionization lifetimes by using time-resolved experimental techniques is a promising approach when energy-resolved spectroscopic methods do not work. Attosecond time-resolved experiments have recently provided the first quantitative determination of autoionization lifetimes of the lowest members of the well-known Hopfield series of resonances in N 2 . In this work, we have used the recently developed XCHEM approach to study photoionization of the N 2 molecule in the vicinity of these resonances. The XCHEM approach allows us to describe electron correlation in the molecular electronic continuum at a level similar to that provided by multireference configuration interaction methods in bound state calculations, a necessary condition to accurately describe autoionization, shakeup, and interchannel couplings occurring in this range of photon energies. Our results show that electron correlation leading to interchannel mixing is the main factor that determines the magnitude and shape of the N 2 photoionization cross sections, as well as the lifetimes of the Hopfield resonances. At variance with recent speculations, nonadiabatic effects do not seem to play a significant role. These conclusions are supported by the very good agreement between the calculated cross sections and those determined in synchrotron radiation and attosecond experiments.

Particle kinetic simulation of high altitude hypervelocity flight

NASA Technical Reports Server (NTRS)

Boyd, Iain; Haas, Brian L.

1994-01-01

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration-dissociation recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Observation of beta-induced Alfvén Eigenmode in J-TEXT tokamak

NASA Astrophysics Data System (ADS)

Liu, Linzi; He, Jiyang; Hu, Qiming; Zhuang, Ge

2015-06-01

High-frequency oscillations have been frequently observed under the conditions of tearing modes and runaway electrons in J-TEXT Ohmic plasmas. It is found the frequencies of these oscillations range from 20 to 45 kHz, being consistent with the beta-induced Alfvén Eigenmodes (BAEs) with the same order of the low-frequency gap induced by finite beta effects and the coupling of the shear Alfvén wave with the compressional response of the plasma. The exciting conditions for BAEs are investigated, which indicate that runaway electrons, as well as magnetic perturbations contributed by magnetic islands, are indispensable in the excitation of BAEs. In addition, externally applied static resonant magnetic perturbations (RMPs) are used to excite BAEs successfully for the first time in J-TEXT, as indicated by high frequency oscillations (~30 kHz). Further studies show that BAEs can be excited only when the coil current of RMP is stronger than 4 kA, and the strength of BAEs becomes stronger with stronger RMP. To assess the verification of the BAEs, the frequencies of observed modes are compared to the calculated frequencies of the BAE frequency gap in the Alfvén continuum, namely the continuum accumulation point (CAP), and they are found to be close.

Dynamic simulations of geologic materials using combined FEM/DEM/SPH analysis

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

Morris, J P; Johnson, S M

2008-03-26

An overview of the Lawrence Discrete Element Code (LDEC) is presented, and results from a study investigating the effect of explosive and impact loading on geologic materials using the Livermore Distinct Element Code (LDEC) are detailed. LDEC was initially developed to simulate tunnels and other structures in jointed rock masses using large numbers of polyhedral blocks. Many geophysical applications, such as projectile penetration into rock, concrete targets, and boulder fields, require a combination of continuum and discrete methods in order to predict the formation and interaction of the fragments produced. In an effort to model this class of problems, LDECmore » now includes implementations of Cosserat point theory and cohesive elements. This approach directly simulates the transition from continuum to discontinuum behavior, thereby allowing for dynamic fracture within a combined finite element/discrete element framework. In addition, there are many application involving geologic materials where fluid-structure interaction is important. To facilitate solution of this class of problems a Smooth Particle Hydrodynamics (SPH) capability has been incorporated into LDEC to simulate fully coupled systems involving geologic materials and a saturating fluid. We will present results from a study of a broad range of geomechanical problems that exercise the various components of LDEC in isolation and in tandem.« less

The mathematics behind chimera states

NASA Astrophysics Data System (ADS)

Omel’chenko, O. E.

2018-05-01

Chimera states are self-organized spatiotemporal patterns of coexisting coherence and incoherence. We give an overview of the main mathematical methods used in studies of chimera states, focusing on chimera states in spatially extended coupled oscillator systems. We discuss the continuum limit approach to these states, Ott-Antonsen manifold reduction, finite size chimera states, control of chimera states and the influence of system design on the type of chimera state that is observed.

Frontiers in Applied and Computational Mathematics 05’

DTIC Science & Technology

2005-03-01

dynamics, forcing subsets to have the same oscillation numbers and interleaving spiking times . Our analysis follows the theory of coupled systems of...continuum is described by a continuous- time stochastic process, as are their internal dynamics. Soluble factors, such as cytokines, are represent- ed...scale of a partide pas- sage time through the reaction zone. Both are realistic for many systems of physical interest. A higher order theory includes

Modeling postshock evolution of large electropores

NASA Astrophysics Data System (ADS)

Neu, John C.; Krassowska, Wanda

2003-02-01

The Smoluchowski equation (SE), which describes the evolution of pores created by electric shocks, cannot be applied to modeling large and long-lived pores for two reasons: (1) it does not predict pores of radius above 20 nm without also predicting membrane rupture; (2) it does not predict postshock growth of pores. This study proposes a model in which pores are coupled by membrane tension, resulting in a nonlinear generalization of SE. The predictions of the model are explored using examples of homogeneous (all pore radii r are equal) and heterogeneous (0⩽r⩽rmax) distributions of pores. Pores in a homogeneous population either shrink to zero or assume a stable radius corresponding to the minimum of the bilayer energy. For a heterogeneous population, such a stable radius does not exist. All pores, except rmax, shrink to zero and rmax grows to infinity. However, the unbounded growth of rmax is not physical because the number of pores per cell decreases in time and the continuum model loses validity. When the continuum formulation is replaced by the discrete one, the model predicts the coarsening process: all pores, except rmax, shrink to zero and rmax assumes a stable radius. Thus, the model with tension-coupled pores does not predict membrane rupture and the predicted postshock growth of pores is consistent with experimental evidence.

A Predictive Model for Chemically-Induced Fracture

NASA Astrophysics Data System (ADS)

Carter, Emily

2004-03-01

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

The pseudo-compartment method for coupling partial differential equation and compartment-based models of diffusion.

PubMed

Yates, Christian A; Flegg, Mark B

2015-05-06

Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs), which assumes there are sufficient densities of particles that a continuum approximation is valid. However, owing to recent advances in computational power, the simulation and therefore postulation, of computationally intensive individual-based models has become a popular way to investigate the effects of noise in reaction-diffusion systems in which regions of low copy numbers exist. The specific stochastic models with which we shall be concerned in this manuscript are referred to as 'compartment-based' or 'on-lattice'. These models are characterized by a discretization of the computational domain into a grid/lattice of 'compartments'. Within each compartment, particles are assumed to be well mixed and are permitted to react with other particles within their compartment or to transfer between neighbouring compartments. Stochastic models provide accuracy, but at the cost of significant computational resources. For models that have regions of both low and high concentrations, it is often desirable, for reasons of efficiency, to employ coupled multi-scale modelling paradigms. In this work, we develop two hybrid algorithms in which a PDE in one region of the domain is coupled to a compartment-based model in the other. Rather than attempting to balance average fluxes, our algorithms answer a more fundamental question: 'how are individual particles transported between the vastly different model descriptions?' First, we present an algorithm derived by carefully redefining the continuous PDE concentration as a probability distribution. While this first algorithm shows very strong convergence to analytical solutions of test problems, it can be cumbersome to simulate. Our second algorithm is a simplified and more efficient implementation of the first, it is derived in the continuum limit over the PDE region alone. We test our hybrid methods for functionality and accuracy in a variety of different scenarios by comparing the averaged simulations with analytical solutions of PDEs for mean concentrations. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Highly Resolved Studies of Vacuum Ultraviolet Photoionization Dynamics

NASA Astrophysics Data System (ADS)

Kakar, Sandeep

We use measurements of dispersed fluorescence from electronically excited photoions to study fundamental aspects of intramolecular dynamics. Our experimental innovations make it possible to obtain highly resolved photoionization data that offer qualitative insights into molecular scattering. In particular, we obtain vibrationally resolved data to probe coupling between the electronic and nuclear degrees of freedom by studying the distribution of vibrational energy among photoions. Vibrationally resolved branching ratios are measured over a broad spectral range of excitation energy and their non-Franck-Condon behavior is used as a tool to investigate two diverse aspects of shape resonant photoionization. First, vibrational branching ratios are obtained for the SiF_4 5a _1^{-1} and CS_2 5sigma_{rm u} ^{-1} photoionization channels to help elucidate the microscopic aspects of shape resonant wavefunction for polyatomic molecules. It is shown that in such molecules the shape resonant wavefunction is not necessarily attributable to a specific bond in the molecule. Second, the multichannel aspect of shape resonant photoionization dynamics, reflected in continuum channel coupling, is investigated by obtaining vibrational branching ratios for the 2 sigma_{rm u}^{ -1} and 4sigma^{ -1} photoionization of the isoelectronic molecules N_2 and CO, respectively. These data indicate that effects of continuum coupling may be widespread. We also present the first set of rotationally resolved data over a wide energy range for the 2 sigma_{rm u}^{ -1} photoionization of N_2. These data probe the partitioning of the angular momentum between the photoelectron and photoion, and highlight the multicenter nature of the molecular potential. These case studies illustrate the utility of dispersed fluorescence measurements as a complement to photoelectron spectroscopy for obtaining highly resolved data for molecular photoionization. These measurements makes it possible to probe intrinsically molecular aspects, such as the vibration and rotation, of photoionization dynamics over an extended spectral range when used in conjunction with synchrotron radiation as the exciting source. Furthermore, the high resolution made possible by this technique provides high selectivity for accessing weaker ionization channels which are the ones strongly affected by resonant activity, and the present study repeatedly stresses the importance of this capability in discovering and deciphering new trends in resonant molecular ionization dynamics.

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

NASA Astrophysics Data System (ADS)

Guo, B.; Tchelepi, H.

2017-12-01

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

Finite Element Methods and Multiphase Continuum Theory for Modeling 3D Air-Water-Sediment Interactions

NASA Astrophysics Data System (ADS)

Kees, C. E.; Miller, C. T.; Dimakopoulos, A.; Farthing, M.

2016-12-01

The last decade has seen an expansion in the development and application of 3D free surface flow models in the context of environmental simulation. These models are based primarily on the combination of effective algorithms, namely level set and volume-of-fluid methods, with high-performance, parallel computing. These models are still computationally expensive and suitable primarily when high-fidelity modeling near structures is required. While most research on algorithms and implementations has been conducted in the context of finite volume methods, recent work has extended a class of level set schemes to finite element methods on unstructured methods. This work considers models of three-phase flow in domains containing air, water, and granular phases. These multi-phase continuum mechanical formulations show great promise for applications such as analysis of coastal and riverine structures. This work will consider formulations proposed in the literature over the last decade as well as new formulations derived using the thermodynamically constrained averaging theory, an approach to deriving and closing macroscale continuum models for multi-phase and multi-component processes. The target applications require the ability to simulate wave breaking and structure over-topping, particularly fully three-dimensional, non-hydrostatic flows that drive these phenomena. A conservative level set scheme suitable for higher-order finite element methods is used to describe the air/water phase interaction. The interaction of these air/water flows with granular materials, such as sand and rubble, must also be modeled. The range of granular media dynamics targeted including flow and wave transmision through the solid media as well as erosion and deposition of granular media and moving bed dynamics. For the granular phase we consider volume- and time-averaged continuum mechanical formulations that are discretized with the finite element method and coupled to the underlying air/water flow via operator splitting (fractional step) schemes. Particular attention will be given to verification and validation of the numerical model and important qualitative features of the numerical methods including phase conservation, wave energy dissipation, and computational efficiency in regimes of interest.

Standards Performance Continuum: Development and Validation of a Measure of Effective Pedagogy.

ERIC Educational Resources Information Center

Doherty, R. William; Hilberg, R. Soleste; Epaloose, Georgia; Tharp, Roland G.

2002-01-01

Describes the development and validation of the Standards Performance Continuum (SPC) for assessing teacher performance of the Standards for Effective Pedagogy. Three studies involving Florida, California, and New Mexico public school teachers provided evidence of inter-rater reliability, concurrent validity, and criterion-related validity…

School Psychologists as Leaders in the Implementation of a Targeted Intervention: The Behavior Education Program

ERIC Educational Resources Information Center

Hawken, Leanne S.

2006-01-01

School psychologists are excellent candidates to support school administrations interested in implementing a continuum of effective behavior support. To prevent severe problem behavior, best practice suggests implementing a continuum of effective behavior support which includes primary level prevention procedures, secondary level targeted…

The Soil-Plant-Atmosphere Continuum of Mangroves: A Simple Ecohydrological model

NASA Astrophysics Data System (ADS)

Perri, Saverio; Viola, Francesco; Valerio Noto, Leonardo; Molini, Annalisa

2016-04-01

Mangroves represent the only forest able to grow at the interface between a terrestrial and a marine habitat. Although globally they have been estimated to account only for 1% of carbon sequestration from forests, as coastal ecosystems they account for about 14% of carbon sequestration by the global ocean. Despite the continuously increasing number of hydrological and ecological field observations, the ecohydrology of mangroves remains largely understudied. Modeling mangrove response to variations in environmental conditions needs to take into account the effect of waterlogging and salinity on transpiration and CO2 assimilation. However, similar ecohydrological models for halophytes are not yet documented in the literature. In this contribution we adapt a Soil-Plant-Atmosphere Continuum (SPAC) model to the mangrove ecosystems. Such SPAC model is based on a macroscopic approach and the transpiration rate is hence obtained by solving the plant and leaf water balance and the leaf energy balance, taking explicitly into account the role of osmotic water potential and salinity in governing plant resistance to water fluxes. Exploiting the well-known coupling of transpiration and CO2 exchange through the stomatal conductance, we also estimate the CO2 assimilation rate. The SPAC is hence tested against experimental data obtained from the literature, showing the reliability and effectiveness of this minimalist approach in reproducing observed processes. Results show that the developed SPAC model is able to realistically simulate the main ecohydrological traits of mangroves, indicating the salinity as a crucial limiting factor for mangrove trees transpiration and CO2 assimilation.

HYDROGEN BALMER CONTINUUM IN SOLAR FLARES DETECTED BY THE INTERFACE REGION IMAGING SPECTROGRAPH (IRIS)

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

Heinzel, P.; Kleint, L., E-mail: pheinzel@asu.cas.cz

We present a novel observation of the white light flare (WLF) continuum, which was significantly enhanced during the X1 flare on 2014 March 29 (SOL2014-03-29T17:48). Data from the Interface Region Imaging Spectrograph (IRIS) in its near-UV channel show that at the peak of the continuum enhancement, the contrast at the quasi-continuum window above 2813 Å reached 100%-200% and can be even larger closer to Mg II lines. This is fully consistent with the hydrogen recombination Balmer-continuum emission, which follows an impulsive thermal and non-thermal ionization caused by the precipitation of electron beams through the chromosphere. However, a less probable photosphericmore » continuum enhancement cannot be excluded. The light curves of the Balmer continuum have an impulsive character with a gradual fading, similar to those detected recently in the optical region on the Solar Optical Telescope on board Hinode. This observation represents a first Balmer-continuum detection from space far beyond the Balmer limit (3646 Å), eliminating seeing effects known to complicate the WLF detection. Moreover, we use a spectral window so far unexplored for flare studies, which provides the potential to study the Balmer continuum, as well as many metallic lines appearing in emission during flares. Combined with future ground-based observations of the continuum near the Balmer limit, we will be able to disentangle various scenarios of the WLF origin. IRIS observations also provide a critical quantitative measure of the energy radiated in the Balmer continuum, which constrains various models of the energy transport and deposit during flares.« less

Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

NASA Astrophysics Data System (ADS)

Balakrishna, Ananya Renuka; Carter, W. Craig

2018-04-01

Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material's properties. Here, we propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

Large-scale atomistic simulations demonstrate dominant alloy disorder effects in GaBixAs1 -x/GaAs multiple quantum wells

NASA Astrophysics Data System (ADS)

Usman, Muhammad

2018-04-01

Bismide semiconductor materials and heterostructures are considered a promising candidate for the design and implementation of photonic, thermoelectric, photovoltaic, and spintronic devices. This work presents a detailed theoretical study of the electronic and optical properties of strongly coupled GaBixAs1 -x /GaAs multiple quantum well (MQW) structures. Based on a systematic set of large-scale atomistic tight-binding calculations, our results reveal that the impact of atomic-scale fluctuations in alloy composition is stronger than the interwell coupling effect, and plays an important role in the electronic and optical properties of the investigated MQW structures. Independent of QW geometry parameters, alloy disorder leads to a strong confinement of charge carriers, a large broadening of the hole energies, and a red-shift in the ground-state transition wavelength. Polarization-resolved optical transition strengths exhibit a striking effect of disorder, where the inhomogeneous broadening could exceed an order of magnitude for MQWs, in comparison to a factor of about 3 for single QWs. The strong influence of alloy disorder effects persists when small variations in the size and composition of MQWs typically expected in a realistic experimental environment are considered. The presented results highlight the limited scope of continuum methods and emphasize on the need for large-scale atomistic approaches to design devices with tailored functionalities based on the novel properties of bismide materials.

Simulations of terahertz pulse emission from thin-film semiconductor structures

NASA Astrophysics Data System (ADS)

Semichaevsky, Andrey

The photo-Dember effect is the formation of transient electric dipoles due to the interaction of semiconductors with ultrashort optical pulses. Typically the optically-induced dipole moments vary on the ns- or ps- scales, leading to the emission of electromagnetic pulses with terahertz (THz) bandwidths. One of the applications of the photo-Dember effect is a photoconductive dipole antenna (PDA). This work presents a computational model of a PDA based on Maxwell's equations coupled to the Boltzmann transport equation. The latter is solved semiclassically for the doped GaAs using a continuum approach. The emphasis is on the accurate prediction of the emitted THz pulse shape and bandwidth, particularly when materials are doped with a rare-earth metal such as erbium or terbium that serve as carrier recombination centers. Field-dependent carrier mobility is determined from particle-based simulations. Some of the previous experimental results are used as a basis for comparison with our model.

Ellipticity of near-threshold harmonics from stretched molecules.

PubMed

Li, Weiyan; Dong, Fulong; Yu, Shujuan; Wang, Shang; Yang, Shiping; Chen, Yanjun

2015-11-30

We study the ellipticity of near-threshold harmonics (NTH) from aligned molecules with large internuclear distances numerically and analytically. The calculated harmonic spectra show a broad plateau for NTH which is several orders of magnitude higher than that for high-order harmonics. In particular, the NTH plateau shows high ellipticity at small and intermediate orientation angles. Our analyses reveal that the main contributions to the NTH plateau come from the transition of the electron from continuum states to these two lowest bound states of the system, which are strongly coupled together by the laser field. Besides continuum states, higher excited states also play a role in the NTH plateau, resulting in a large phase difference between parallel and perpendicular harmonics and accordingly high ellipticity of the NTH plateau. The NTH plateau with high intensity and large ellipticity provides a promising manner for generating strong elliptically-polarized extreme-ultraviolet (EUV) pulses.

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives.

PubMed

Cammi, R

2009-10-28

We present a general formulation of the coupled-cluster (CC) theory for a molecular solute described within the framework of the polarizable continuum model (PCM). The PCM-CC theory is derived in its complete form, called PTDE scheme, in which the correlated electronic density is used to have a self-consistent reaction field, and in an approximate form, called PTE scheme, in which the PCM-CC equations are solved assuming the fixed Hartree-Fock solvent reaction field. Explicit forms for the PCM-CC-PTDE equations are derived at the single and double (CCSD) excitation level of the cluster operator. At the same level, explicit equations for the analytical first derivatives of the PCM basic energy functional are presented, and analytical second derivatives are also discussed. The corresponding PCM-CCSD-PTE equations are given as a special case of the full theory.

Spectroscopie résolue en temps par continuum femtoseconde Applications en neurobiologie

NASA Astrophysics Data System (ADS)

Ramstein, S.; Mottin, S.

2003-06-01

La spectroscopie résolue en temps utilisant un laser blanc femtoseconde est appliquée à la mesure in vivo des principaux absorbeurs du cerveau. Après génération adéquate du continuum de lumière blanche femtoseconde (50mW/[580-756nm] à 1Hz), cette source se propage dans la calvaria, les méninges et le cortex chez le rat anesthésié. La transmission est étudiée sur 7mm de distance entre l'impact laser et la fibre optique de collection. Le signal transmis est analysé dans la fenêtre 580-760nm, par un spectromètre couplé à une caméra à balayage de fente permettant la décorrélation de l'absorption et de la diffusion.

Theoretical studies of photoexcitation and ionization in H2O

NASA Technical Reports Server (NTRS)

Diercksen, G. H. F.; Kraemer, W. P.; Rescigno, T. N.; Bender, C. F.; Mckoy, B. V.; Langhoff, S. R.; Langhoff, P. W.

1982-01-01

Theoretical studies using Franck-Condon and static-exchange approximations are reported for the complete dipole excitation and ionization spectrum in H2O, where (1) large Cartesian Gaussian basis sets are used to represent the required discrete and continuum electronic eigenfunctions at the ground state equilibrium geometry, and (2) previously devised moment-theory techniques are employed in constructing the continuum oscillator-strength densities from the calculated spectra. Comparisons are made of the calculated excitation and ionization profiles with recent experimental photoabsorption studies and corresponding spectral assignments, electron impact-excitation cross sections, and dipole and synchrotron-radiation studies of partial-channel photoionization cross sections. The calculated partial-channel cross sections are found to be atomic-like, and dominated by 2p-kd components. It is suggested that the latter transition couples with the underlying 1b(1)-kb(1) channel, accounting for a prominent feature in recent synchrotron-radiation measurements.

Extending Quantum Chemistry of Bound States to Electronic Resonances

NASA Astrophysics Data System (ADS)

Jagau, Thomas-C.; Bravaya, Ksenia B.; Krylov, Anna I.

2017-05-01

Electronic resonances are metastable states with finite lifetime embedded in the ionization or detachment continuum. They are ubiquitous in chemistry, physics, and biology. Resonances play a central role in processes as diverse as DNA radiolysis, plasmonic catalysis, and attosecond spectroscopy. This review describes novel equation-of-motion coupled-cluster (EOM-CC) methods designed to treat resonances and bound states on an equal footing. Built on complex-variable techniques such as complex scaling and complex absorbing potentials that allow resonances to be associated with a single eigenstate of the molecular Hamiltonian rather than several continuum eigenstates, these methods extend electronic-structure tools developed for bound states to electronic resonances. Selected examples emphasize the formal advantages as well as the numerical accuracy of EOM-CC in the treatment of electronic resonances. Connections to experimental observables such as spectra and cross sections, as well as practical aspects of implementing complex-valued approaches, are also discussed.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Majorana Fermion and bound states in the continuum on a cross-shaped quantum dot hybrid structure

NASA Astrophysics Data System (ADS)

Zambrano, David; Ramos, Juan Pablo; Orellana, Pedro

We show how transmission, differential conductance and density of states (DOS) behave when two superconductor/semiconductors topological nanowires are placed next to the ends of a quantum-dot (QD) chain, where the central QD is attached to normal conductors leads. Results in a single QD coupled to two Kitaev chains within the topological phase and a T-shaped QD hybrid structure suggest these kind of system are strong candidates for qubits. We show how bound states in the continuum (BICs) arise as zero energy modes on conductance and DOS for different sets of system parameters showing evidence of Majorana fermions, and we also study how they behave for different numbers (even/odd) of QD in the cross-shaped structure. The authors acknowledge financial support from CONICYT, under Grant PAI-79140064, scholarship 21141034 and from FONDECYT, under Grant 1140571.

Search for lepton flavour violation in the eμ continuum with the ATLAS detector in √{s} = 7 TeV pp collisions at the LHC

NASA Astrophysics Data System (ADS)

Aad, G.; Abbott, B.; Abdallah, J.; Abdelalim, A. A.; Abdesselam, A.; Abdinov, O.; Abi, B.; Abolins, M.; Abramowicz, H.; Abreu, H.; Acerbi, E.; Acharya, B. S.; Adams, D. L.; Addy, T. N.; Adelman, J.; Adomeit, S.; Adragna, P.; Adye, T.; Aefsky, S.; Aguilar-Saavedra, J. A.; Aharrouche, M.; Ahlen, S. P.; Ahles, F.; Ahmad, A.; Ahsan, M.; Aielli, G.; Akdogan, T.; Åkesson, T. P. A.; Akimoto, G.; Akimov, A. V.; Akiyama, A.; Aktas, A.; Alam, M. S.; Alam, M. A.; Albrand, S.; Aleksa, M.; Aleksandrov, I. N.; Aleppo, M.; Alessandria, F.; Alexa, C.; Alexander, G.; Alexandre, G.; Alexopoulos, T.; Alhroob, M.; Aliev, M.; Alimonti, G.; Alison, J.; Aliyev, M.; Allport, P. P.; Allwood-Spiers, S. E.; Almond, J.; Aloisio, A.; Alon, R.; Alonso, A.; Alviggi, M. G.; Amako, K.; Amelung, C.; Ammosov, V. V.; Amorim, A.; Amorós, G.; Amram, N.; Anastopoulos, C.; Andeen, T.; Anders, C. F.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Anduaga, X. S.; Angerami, A.; Anghinolfi, F.; Anjos, N.; Annovi, A.; Antonaki, A.; Antonelli, M.; Antonelli, S.; Antonov, A.; Antos, J.; Anulli, F.; Aoun, S.; Aperio Bella, L.; Apolle, R.; Arabidze, G.; Aracena, I.; Arai, Y.; Arce, A. T. H.; Archambault, J. P.; Arfaoui, S.; Arguin, J.-F.; Arik, E.; Arik, M.; Armbruster, A. J.; Arnaez, O.; Arnault, C.; Artamonov, A.; Artoni, G.; Arutinov, D.; Asai, M.; Asai, S.; Asfandiyarov, R.; Ask, S.; Åsman, B.; Asner, D.; Asquith, L.; Assamagan, K.; Astbury, A.; Astvatsatourov, A.; Atoian, G.; Aubert, B.; Auge, E.; Augsten, K.; Aurousseau, M.; Austin, N.; Avolio, G.; Avramidou, R.; Axen, D.; Azuelos, G.; Azuma, Y.; Baak, M. A.; Baccaglioni, G.; Bacci, C.; Bach, A. M.; Bachacou, H.; Bachas, K.; Bachy, G.; Backes, M.; Backhaus, M.; Badescu, E.; Bagnaia, P.; Bahinipati, S.; Bai, Y.; Bailey, D. C.; Bain, T.; Baines, J. T.; Baker, O. K.; Baker, M. D.; Baker, S.; Baltasar Dos Santos Pedrosa, F.; Banas, E.; Banerjee, P.; Banerjee, Sw.; Banfi, D.; Bangert, A.; Bansal, V.; Bansil, H. S.; Barak, L.; Baranov, S. P.; Barbaro Galtieri, A.; Barber, T.; Barberio, E. L.; Barberis, D.; Barbero, M.; Bardin, D. Y.; Barillari, T.; Barisonzi, M.; Barklow, T.; Barlow, N.; Barnett, B. M.; Barnett, R. M.; Baroncelli, A.; Barr, A. J.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Barrillon, P.; Bartoldus, R.; Barton, A. E.; Bartsch, D.; Bartsch, V.; Bates, R. L.; Batkova, L.; Batley, J. R.; Battaglia, A.; Battistin, M.; Battistoni, G.; Bauer, F.; Bawa, H. S.; Beare, B.; Beau, T.; Beauchemin, P. H.; Beccherle, R.; Bechtle, P.; Beck, G. A.; Beck, H. P.; Beckingham, M.; Becks, K. H.; Beddall, A. J.; Beddall, A.; Bedikian, S.; Bednyakov, V. A.; Bee, C. P.; Begel, M.; Behar Harpaz, S.; Behera, P. K.; Beimforde, M.; Belanger-Champagne, C.; Bell, P. J.; Bell, W. 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L.; Chevalier, L.; Chiefari, G.; Chikovani, L.; Childers, J. T.; Chilingarov, A.; Chiodini, G.; Chizhov, M. V.; Choudalakis, G.; Chouridou, S.; Christidi, I. A.; Christov, A.; Chromek-Burckhart, D.; Chu, M. L.; Chudoba, J.; Ciapetti, G.; Ciba, K.; Ciftci, A. K.; Ciftci, R.; Cinca, D.; Cindro, V.; Ciobotaru, M. D.; Ciocca, C.; Ciocio, A.; Cirilli, M.; Citterio, M.; Ciubancan, M.; Clark, A.; Clark, P. J.; Cleland, W.; Clemens, J. C.; Clement, B.; Clement, C.; Clifft, R. W.; Coadou, Y.; Cobal, M.; Coccaro, A.; Cochran, J.; Coe, P.; Coelli, S.; Cogan, J. G.; Coggeshall, J.; Cogneras, E.; Cojocaru, C. D.; Colas, J.; Colijn, A. P.; Collard, C.; Collins, N. J.; Collins-Tooth, C.; Collot, J.; Colon, G.; Coluccia, R.; Comune, G.; Conde Muiño, P.; Coniavitis, E.; Conidi, M. C.; Consonni, M.; Constantinescu, S.; Conta, C.; Conventi, F.; Cooke, M.; Cooper, B. D.; Cooper-Sarkar, A. 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A.; Fukunaga, C.; Fullana Torregrosa, E.; Fuster, J.; Gabaldon, C.; Gabizon, O.; Gadfort, T.; Gadomski, S.; Gagliardi, G.; Gagnon, P.; Galea, C.; Gallas, E. J.; Gallas, M. V.; Gallo, V.; Gallop, B. J.; Gallus, P.; Galyaev, E.; Gan, K. K.; Gao, Y. S.; Gaponenko, A.; Garberson, F.; Garcia-Sciveres, M.; García, C.; García Navarro, J. E.; Gardner, R. W.; Garelli, N.; Garitaonandia, H.; Garonne, V.; Garvey, J.; Gatti, C.; Gaudio, G.; Gaumer, O.; Gaur, B.; Gauthier, L.; Gauzzi, P.; Gavrilenko, I. L.; Gay, C.; Gaycken, G.; Gazis, E. N.; Ge, P.; Gee, C. N. P.; Geerts, D. A. A.; Geich-Gimbel, Ch.; Gellerstedt, K.; Gemme, C.; Gemmell, A.; Genest, M. H.; Gentile, S.; George, M.; George, S.; Gerlach, P.; Gershon, A.; Geweniger, C.; Ghazlane, H.; Ghodbane, N.; Giacobbe, B.; Giagu, S.; Giakoumopoulou, V.; Giangiobbe, V.; Gianotti, F.; Gibbard, B.; Gibson, A.; Gibson, S. M.; Gieraltowski, G. F.; Gilchriese, M.; Gillberg, D.; Gillman, A. R.; Gingrich, D. M.; Ginzburg, J.; Giokaris, N.; Giordani, M. 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Y.; Savinov, V.; Savu, D. O.; Savva, P.; Sawyer, L.; Saxon, D. H.; Sbarra, C.; Sbrizzi, A.; Scallon, O.; Scannicchio, D. A.; Schaarschmidt, J.; Schacht, P.; Schäfer, U.; Schaepe, S.; Schaetzel, S.; Schaffer, A. C.; Schaile, D.; Schamberger, R. D.; Schamov, A. G.; Scharf, V.; Schegelsky, V. A.; Scheirich, D.; Schernau, M.; Scherzer, M. I.; Schiavi, C.; Schieck, J.; Schioppa, M.; Schlenker, S.; Schmidt, E.; Schmidt, M. P.; Schmieden, K.; Schmitt, C.; Schmitz, M.; Schöning, A.; Schott, M.; Schouten, D.; Schovancova, J.; Schram, M.; Schroeder, C.; Schroer, N.; Schuh, S.; Schultes, J.; Schultz-Coulon, H.-C.; Schulz, H.; Schumacher, J. W.; Schumacher, M.; Schumm, B. A.; Schune, Ph.; Schwanenberger, C.; Schwartzman, A.; Schwemling, Ph.; Schwienhorst, R.; Schwierz, R.; Schwindling, J.; Scott, W. G.; Searcy, J.; Sedykh, E.; Seidel, S. C.; Seiden, A.; Seifert, F.; Seixas, J. M.; Sekhniaidze, G.; Seliverstov, D. M.; Sellden, B.; Sellers, G.; Seman, M.; Semprini-Cesari, N.; Serfon, C.; Serin, L.; Seuster, R.; Severini, H.; Sfyrla, A.; Shabalina, E.; Shamim, M.; Shan, L. Y.; Shank, J. T.; Shao, Q. T.; Shapiro, M.; Shatalov, P. B.; Shaw, C.; Shaw, K.; Sherman, D.; Sherwood, P.; Shibata, A.; Shimizu, S.; Shimojima, M.; Shin, T.; Shmeleva, A.; Shochet, M. J.; Short, D.; Shupe, M. A.; Sicho, P.; Sidoti, A.; Siebel, A.; Siegert, F.; Siegrist, J.; Sijacki, Dj.; Silbert, O.; Silva, J.; Silver, Y.; Silverstein, D.; Silverstein, S. B.; Simak, V.; Simard, O.; Simic, Lj.; Simion, S.; Simmons, B.; Simonyan, M.; Sinervo, P.; Sinev, N. B.; Sipica, V.; Siragusa, G.; Sisakyan, A. N.; Sivoklokov, S. Yu.; Sjölin, J.; Sjursen, T. B.; Skinnari, L. A.; Skovpen, K.; Skubic, P.; Slater, M.; Slavicek, T.; Sliwa, K.; Sloan, T. J.; Smakhtin, V.; Smirnov, S. Yu.; Smirnov, Y.; Smirnova, L. N.; Smirnova, O.; Smith, B. C.; Smith, D.; Smith, K. M.; Smizanska, M.; Smolek, K.; Snesarev, A. A.; Snow, S. W.; Snow, J.; Snuverink, J.; Snyder, S.; Soares, M.; Sobie, R.; Sodomka, J.; Soffer, A.; Solans, C. A.; Solar, M.; Solc, J.; Soldatov, E. Yu.; Soldevila, U.; Solfaroli Camillocci, E.; Solodkov, A. A.; Solovyanov, O. V.; Sondericker, J.; Soni, N.; Sopko, V.; Sopko, B.; Sorbi, M.; Sosebee, M.; Soukharev, A.; Spagnolo, S.; Spanò, F.; Spighi, R.; Spigo, G.; Spila, F.; Spiriti, E.; Spiwoks, R.; Spousta, M.; Spreitzer, T.; Spurlock, B.; St. Denis, R. D.; Stahl, T.; Stahlman, J.; Stamen, R.; Stanecka, E.; Stanek, R. W.; Stanescu, C.; Stapnes, S.; Starchenko, E. A.; Stark, J.; Staroba, P.; Starovoitov, P.; Staude, A.; Stavina, P.; Stavropoulos, G.; Steele, G.; Steinbach, P.; Steinberg, P.; Stekl, I.; Stelzer, B.; Stelzer, H. J.; Stelzer-Chilton, O.; Stenzel, H.; Stevenson, K.; Stewart, G. A.; Stillings, J. A.; Stockmanns, T.; Stockton, M. C.; Stoerig, K.; Stoicea, G.; Stonjek, S.; Strachota, P.; Stradling, A. R.; Straessner, A.; Strandberg, J.; Strandberg, S.; Strandlie, A.; Strang, M.; Strauss, E.; Strauss, M.; Strizenec, P.; Ströhmer, R.; Strom, D. M.; Strong, J. A.; Stroynowski, R.; Strube, J.; Stugu, B.; Stumer, I.; Stupak, J.; Sturm, P.; Soh, D. A.; Su, D.; Subramania, HS.; Sugaya, Y.; Sugimoto, T.; Suhr, C.; Suita, K.; Suk, M.; Sulin, V. V.; Sultansoy, S.; Sumida, T.; Sun, X.; Sundermann, J. E.; Suruliz, K.; Susinno, G.; Sutton, M. R.; Suzuki, Y.; Swedish, S.; Sykora, I.; Sykora, T.; Sánchez, J.; Ta, D.; Tackmann, K.; Taffard, A.; Tafirout, R.; Taga, A.; Taiblum, N.; Takahashi, Y.; Takai, H.; Takashima, R.; Takeda, H.; Takeshita, T.; Talby, M.; Talyshev, A.; Tamsett, M. C.; Tanaka, J.; Tanaka, R.; Tanaka, S.; Tanaka, S.; Tani, K.; Tannoury, N.; Tapprogge, S.; Tardif, D.; Tarem, S.; Tarrade, F.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tassi, E.; Tatarkhanov, M.; Tayalati, Y.; Taylor, C.; Taylor, F. E.; Taylor, G. N.; Taylor, W.; Teixeira Dias Castanheira, M.; Teixeira-Dias, P.; Temming, K. K.; Ten Kate, H.; Teng, P. K.; Terada, S.; Terashi, K.; Terron, J.; Terwort, M.; Testa, M.; Teuscher, R. J.; Tevlin, C. M.; Therhaag, J.; Theveneaux-Pelzer, T.; Thioye, M.; Thoma, S.; Thomas, J. P.; Thompson, E. N.; Thompson, P. D.; Thompson, P. D.; Thompson, R. J.; Thompson, A. S.; Thomson, E.; Thomson, M.; Thun, R. P.; Tic, T.; Tikhomirov, V. O.; Tikhonov, Y. A.; Timmermans, C. J. W. P.; Tipton, P.; Tique Aires Viegas, F. J.; Tisserant, S.; Todorov, T.; Todorova-Nova, S.; Toggerson, B.; Tojo, J.; Tokár, S.; Tokunaga, K.; Tokushuku, K.; Tollefson, K.; Tomoto, M.; Tompkins, L.; Toms, K.; Tonazzo, A.; Tonoyan, A.; Topfel, C.; Topilin, N. D.; Torchiani, I.; Torrence, E.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Traynor, D.; Trefzger, T.; Treis, J.; Tremblet, L.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Trinh, T. N.; Tripiana, M. F.; Trischuk, W.; Trivedi, A.; Trocmé, B.; Troncon, C.; Trottier-McDonald, M.; Trzupek, A.; Tsarouchas, C.; Tseng, J. C.-L.; Tsiakiris, M.; Tsiareshka, P. V.; Tsionou, D.; Tsipolitis, G.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsung, J.-W.; Tsuno, S.; Tsybychev, D.; Tua, A.; Tuggle, J. M.; Turala, M.; Turecek, D.; Turk Cakir, I.; Turlay, E.; Turra, R.; Tuts, P. M.; Twomey, M. S.; Tykhonov, A.; Tylmad, M.; Tyndel, M.; Typaldos, D.; Tyrvainen, H.; Tzanakos, G.; Uchida, K.; Ueda, I.; Ueno, R.; Ugland, M.; Uhlenbrock, M.; Uhrmacher, M.; Ukegawa, F.; Unal, G.; Undrus, A.; Unel, G.; Unno, Y.; Urbaniec, D.; Urkovsky, E.; Urrejola, P.; Usai, G.; Uslenghi, M.; Vacavant, L.; Vacek, V.; Vachon, B.; Vahsen, S.; Valderanis, C.; Valenta, J.; Valente, P.; Valentinetti, S.; Valkar, S.; Valladolid Gallego, E.; Vallecorsa, S.; Valls Ferrer, J. A.; van der Graaf, H.; van der Kraaij, E.; Van Der Leeuw, R.; van der Poel, E.; van der Ster, D.; Van Eijk, B.; van Eldik, N.; van Gemmeren, P.; van Vulpen, I.; Vandelli, W.; Vaniachine, A.; Vankov, P.; Vannucci, F.; Vari, R.; Varnes, E. W.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vassilakopoulos, V. I.; Vazeille, F.; Vegni, G.; Veillet, J. J.; Veloso, F.; Veness, R.; Veneziano, S.; Ventura, A.; Ventura, D.; Venturi, M.; Venturi, N.; Vercesi, V.; Verducci, M.; Verkerke, W.; Vermeulen, J. C.; Vest, A.; Vetterli, M. C.; Vichou, I.; Vickey, T.; Viehhauser, G. H. A.; Viel, S.; Villa, M.; Villani, E. G.; Villaplana Perez, M.; Vilucchi, E.; Vincter, M. G.; Vinek, E.; Vinogradov, V. B.; Virchaux, M.; Viret, S.; Virzi, J.; Vitale, A.; Vitells, O.; Viti, M.; Vivarelli, I.; Vives Vaque, F.; Vlachos, S.; Vlasak, M.; Vlasov, N.; Vogel, A.; Vokac, P.; Volpi, G.; Volpi, M.; Volpini, G.; von der Schmitt, H.; von Loeben, J.; von Radziewski, H.; von Toerne, E.; Vorobel, V.; Vorwerk, V.; Vos, M.; Voss, R.; Voss, T. T.; Vossebeld, J. H.; Vovenko, A. S.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Vu Anh, T.; Vuillermet, R.; Vukotic, I.; Wagner, W.; Wagner, P.; Wahlen, H.; Wakabayashi, J.; Walbersloh, J.; Walch, S.; Walder, J.; Walker, R.; Walkowiak, W.; Wall, R.; Waller, P.; Wang, C.; Wang, H.; Wang, J.; Wang, J.; Wang, R.; Wang, S. M.; Warburton, A.; Ward, C. P.; Warsinsky, M.; Wastie, R.; Watkins, P. M.; Watson, A. T.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, A. T.; Waugh, B. M.; Weber, J.; Weber, M.; Weber, M. S.; Weber, P.; Weidberg, A. R.; Weigell, P.; Weingarten, J.; Weiser, C.; Wellenstein, H.; Wells, P. S.; Wen, M.; Wenaus, T.; Wendler, S.; Weng, Z.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M.; Werner, P.; Werth, M.; Werthenbach, U.; Wessels, M.; Whalen, K.; Wheeler-Ellis, S. J.; White, A.; White, M. J.; White, S.; Whitehead, S. R.; Whiteson, D.; Whittington, D.; Wicek, F.; Wicke, D.; Wickens, F. J.; Wiedenmann, W.; Wielers, M.; Wienemann, P.; Wiik-Fuchs, L. A. M.; Wijeratne, P. A.; Wildauer, A.; Wildt, M. A.; Wilhelm, I.; Wilkens, H. G.; Will, J. Z.; Williams, E.; Williams, H. H.; Willis, W.; Willocq, S.; Wilson, J. A.; Wilson, M. G.; Wilson, A.; Wingerter-Seez, I.; Winkelmann, S.; Winklmeier, F.; Wittgen, M.; Wolter, M. W.; Wolters, H.; Wooden, G.; Wosiek, B. K.; Wotschack, J.; Woudstra, M. J.; Wraight, K.; Wright, C.; Wright, D.; Wrona, B.; Wu, S. L.; Wu, X.; Wu, Y.; Wulf, E.; Wynne, B. M.; Xaplanteris, L.; Xella, S.; Xie, S.; Xu, C.; Xu, D.; Yabsley, B.; Yamada, M.; Yamamoto, A.; Yamamoto, K.; Yamamoto, S.; Yamamura, T.; Yamaoka, J.; Yamazaki, T.; Yamazaki, Y.; Yan, Z.; Yang, H.; Yang, U. K.; Yang, Y.; Yang, Z.; Yanush, S.; Yao, W.-M.; Yao, Y.; Yasu, Y.; Ybeles Smit, G. V.; Ye, J.; Ye, S.; Yilmaz, M.; Yoosoofmiya, R.; Yorita, K.; Yoshida, R.; Young, C.; Youssef, S.; Yu, D.; Yu, J.; Yu, J.; Yuan, L.; Yurkewicz, A.; Zaidan, R.; Zaitsev, A. M.; Zajacova, Z.; Zalite, Yo. K.; Zanello, L.; Zarzhitsky, P.; Zaytsev, A.; Zeitnitz, C.; Zeller, M.; Zema, P. F.; Zemla, A.; Zendler, C.; Zenin, A. V.; Zenin, O.; Ženiš, T.; Zinonos, Z.; Zenz, S.; Zerwas, D.; Zevi della Porta, G.; Zhan, Z.; Zhang, D.; Zhang, H.; Zhang, J.; Zhang, Q.; Zhang, X.; Zhang, Z.; Zhao, L.; Zhao, T.; Zhao, Z.; Zhemchugov, A.; Zhong, J.; Zhou, B.; Zhou, N.; Zhou, Y.; Zhu, C. G.; Zhu, H.; Zhu, Y.; Zhuang, X.; Zhuravlov, V.; Zieminska, D.; Zilka, B.; Zimmermann, R.; Zimmermann, S.; Zimmermann, S.; Ziolkowski, M.; Zitoun, R.; Živković, L.; Zmouchko, V. V.; Zobernig, G.; Zoccoli, A.; Zolnierowski, Y.; Zsenei, A.; zur Nedden, M.; Zutshi, V.; Zwalinski, L.

2012-06-01

This paper presents a search for the t-channel exchange of an R-parity violating scalar top quark (tilde{t}) in the e ± μ ∓ continuum using 2.1 fb-1 of data collected by the ATLAS detector in √{s}=7 TeV pp collisions at the Large Hadron Collider. Data are found to be consistent with the expectation from the Standard Model backgrounds. Limits on R-parity-violating couplings at 95 % C.L. are calculated as a function of the scalar top mass (m_{tilde{t}}). The upper limits on the production cross section for pp→ eμX, through the t-channel exchange of a scalar top quark, ranges from 170 fb for m_{tilde{t}}=95 GeV to 30 fb for m_{tilde{t}}=1000 GeV.

Search for lepton flavour violation in the eμ continuum with the ATLAS detector in $$\\sqrt{s} = 7~\\mbox{TeV}$$ pp collisions at the LHC

DOE PAGES

Aad, G.; Abbott, B.; Abdallah, J.; ...

2012-06-14

This paper presents a search for the t-channel exchange of an R-parity violating scalar top quark (more » $$\\sim\\atop{t}$$) in the e ±μ ∓ continuum using 2.1 fb 1 of data collected by the ATLAS detector in √s = 7 TeV pp collisions at the Large Hadron Collider. Data are found to be consistent with the expectation from the Standard Model backgrounds. Limits on R-parity-violating couplings at 95 % C.L. are calculated as a function of the scalar top mass (m$$_t^-$$). The upper limits on the production cross section for pp→eμX, through the t-channel exchange of a scalar top quark, ranges from 170 fb for m$$_t^-$$ = 95 GeV to 30 fb for m$$_t^-$$ = 1000 GeV.« less

Comprehensive modeling of a liquid rocket combustion chamber

NASA Technical Reports Server (NTRS)

Liang, P.-Y.; Fisher, S.; Chang, Y. M.

1985-01-01

An analytical model for the simulation of detailed three-phase combustion flows inside a liquid rocket combustion chamber is presented. The three phases involved are: a multispecies gaseous phase, an incompressible liquid phase, and a particulate droplet phase. The gas and liquid phases are continuum described in an Eulerian fashion. A two-phase solution capability for these continuum media is obtained through a marriage of the Implicit Continuous Eulerian (ICE) technique and the fractional Volume of Fluid (VOF) free surface description method. On the other hand, the particulate phase is given a discrete treatment and described in a Lagrangian fashion. All three phases are hence treated rigorously. Semi-empirical physical models are used to describe all interphase coupling terms as well as the chemistry among gaseous components. Sample calculations using the model are given. The results show promising application to truly comprehensive modeling of complex liquid-fueled engine systems.

Magnetic and transport signatures of Rashba spin-orbit coupling on the ferromagnetic Kondo lattice model in two dimensions

NASA Astrophysics Data System (ADS)

Meza, Giovany A.; Riera, José A.

2014-08-01

Motivated by emergent phenomena at oxide surfaces and interfaces, particularly those involving transition metal oxides with perovskite crystal structure such as LaTiO3/SrTiO3, we examine the ferromagnetic Kondo lattice model (FKLM) in the presence of a Rashba spin-orbit coupling (RSOC). Using numerical techniques, under the assumption that the electrons on localized orbitals may be treated as classical continuum spins, we compute various charge, spin, and transport properties on square clusters at zero temperature. We find that the main effect of the RSOC is the destruction of the ferromagnetic state present in the FKLM at low electron fillings, with the consequent suppression of conductivity. In addition, near half filling the RSOC leads to a departure of the antiferromagnetic state of the FKLM with a consequent reduction to the intrinsic tendency to electronic phase separation. The interplay between phase separation on one side, and magnetic and transport properties on the other, is carefully analyzed as a function of the RSOC/hopping ratio.

Modeling of Ti-W Solidification Microstructures Under Additive Manufacturing Conditions

NASA Astrophysics Data System (ADS)

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

2017-07-01

Additive manufacturing (AM) processes have many benefits for the fabrication of alloy parts, including the potential for greater microstructural control and targeted properties than traditional metallurgy processes. To accelerate utilization of this process to produce such parts, an effective computational modeling approach to identify the relationships between material and process parameters, microstructure, and part properties is essential. Development of such a model requires accounting for the many factors in play during this process, including laser absorption, material addition and melting, fluid flow, various modes of heat transport, and solidification. In this paper, we start with a more modest goal, to create a multiscale model for a specific AM process, Laser Engineered Net Shaping (LENS™), which couples a continuum-level description of a simplified beam melting problem (coupling heat absorption, heat transport, and fluid flow) with a Lattice Boltzmann-cellular automata (LB-CA) microscale model of combined fluid flow, solute transport, and solidification. We apply this model to a binary Ti-5.5 wt pct W alloy and compare calculated quantities, such as dendrite arm spacing, with experimental results reported in a companion paper.

Coupling continuous damage and debris fragmentation for energy absorption prediction by cfrp structures during crushing

NASA Astrophysics Data System (ADS)

Espinosa, Christine; Lachaud, Frédéric; Limido, Jérome; Lacome, Jean-Luc; Bisson, Antoine; Charlotte, Miguel

2015-05-01

Energy absorption during crushing is evaluated using a thermodynamic based continuum damage model inspired from the Matzenmiller-Lubliner-Taylors model. It was found that for crash-worthiness applications, it is necessary to couple the progressive ruin of the material to a representation of the matter openings and debris generation. Element kill technique (erosion) and/or cohesive elements are efficient but not predictive. A technique switching finite elements into discrete particles at rupture is used to create debris and accumulated mater during the crushing of the structure. Switching criteria are evaluated using the contribution of the different ruin modes in the damage evolution, energy absorption, and reaction force generation.

Kinetic limit of heterogeneous melting in metals.

PubMed

Ivanov, Dmitriy S; Zhigilei, Leonid V

2007-05-11

The velocity and nanoscale shape of the melting front are investigated in a model that combines the molecular dynamics method with a continuum description of the electron heat conduction and electron-phonon coupling. The velocity of the melting front is strongly affected by the local drop of the lattice temperature, defined by the kinetic balance between the transfer of thermal energy to the latent heat of melting, the electron heat conduction from the overheated solid, and the electron-phonon coupling. The maximum velocity of the melting front is found to be below 3% of the room temperature speed of sound in the crystal, suggesting a limited contribution of heterogeneous melting under conditions of fast heating.

Convergent close coupling versus the generalized Sturmian function approach: Wave-function analysis

NASA Astrophysics Data System (ADS)

Ambrosio, M.; Mitnik, D. M.; Gasaneo, G.; Randazzo, J. M.; Kadyrov, A. S.; Fursa, D. V.; Bray, I.

2015-11-01

We compare the physical information contained in the Temkin-Poet (TP) scattering wave function representing electron-impact ionization of hydrogen, calculated by the convergent close-coupling (CCC) and generalized Sturmian function (GSF) methodologies. The idea is to show that the ionization cross section can be extracted from the wave functions themselves. Using two different procedures based on hyperspherical Sturmian functions we show that the transition amplitudes contained in both GSF and CCC scattering functions lead to similar single-differential cross sections. The single-continuum channels were also a subject of the present studies, and we show that the elastic and excitation amplitudes are essentially the same as well.

Continuum modeling of the mechanical and thermal behavior of discrete large structures

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Hefzy, M. S.

1980-01-01

In the present paper we introduce a rather straightforward construction procedure in order to derive continuum equivalence of discrete truss-like repetitive structures. Once the actual structure is specified, the construction procedure can be outlined by the following three steps: (a) all sets of parallel members are identified, (b) unidirectional 'effective continuum' properties are derived for each of these sets and (c) orthogonal transformations are finally used to determine the contribution of each set to the 'overall effective continuum' properties of the structure. Here the properties includes mechanical (stiffnesses), thermal (coefficients of thermal expansions) and material densities. Once expanded descriptions of the steps (b) and (c) are done, the construction procedure will be applied to a wide variety of discrete structures and the results will be compared with those of other existing methods.

A Framework for Health Communication Across the HIV Treatment Continuum

PubMed Central

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

Model Reduction in Biomechanics

NASA Astrophysics Data System (ADS)

Feng, Yan

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

Uses of continuum radiation in the AXAF calibration

NASA Technical Reports Server (NTRS)

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.

A note on the discrete approach for generalized continuum models

NASA Astrophysics Data System (ADS)

Kalampakas, Antonios; Aifantis, Elias C.

2014-12-01

Generalized continuum theories for materials and processes have been introduced in order to account in a phenomenological manner for microstructural effects. Their drawback mainly rests in the determination of the extra phenomenological coefficients through experiments and simulations. It is shown here that a graphical representation of the local topology describing deformation models can be used to deduce restrictions on the phenomenological coefficients of the gradient elasticity continuum theories.

Weak bump quasars

NASA Technical Reports Server (NTRS)

Wilkes, B. J.; Mcdowell, J.

1994-01-01

Research into the optical, ultraviolet and infrared continuum emission from quasars and their host galaxies was carried out. The main results were the discovery of quasars with unusually weak infrared emission and the construction of a quantitative estimate of the dispersion in quasar continuum properties. One of the major uncertainties in the measurement of quasar continuum strength is the contribution to the continuum of the quasar host galaxy as a function of wavelength. Continuum templates were constructed for different types of host galaxy and individual estimates made of the decomposed quasar and host continua based on existing observations of the target quasars. The results are that host galaxy contamination is worse than previously suspected, and some apparent weak bump quasars are really normal quasars with strong host galaxies. However, the existence of true weak bump quasars such as PHL 909 was confirmed. The study of the link between the bump strength and other wavebands was continued by comparing with IRAS data. There is evidence that excess far infrared radiation is correlated with weaker ultraviolet bumps. This argues against an orientation effect and implies a probable link with the host galaxy environment, for instance the presence of a luminous starburst. However, the evidence still favors the idea that reddening is not important in those objects with ultraviolet weak bumps. The same work has led to the discovery of a class of infrared weak quasars. Pushing another part of the envelope of quasar continuum parameter space, the IR-weak quasars have implications for understanding the effects of reddening internal to the quasars, the reality of ultraviolet turnovers, and may allow further tests of the Phinney dust model for the IR continuum. They will also be important objects for studying the claimed IR to x-ray continuum correlation.

Applying a PrEP Continuum of Care for Men Who Have Sex With Men in Atlanta, Georgia

PubMed Central

Kelley, Colleen F.; Kahle, Erin; Siegler, Aaron; Sanchez, Travis; del Rio, Carlos; Sullivan, Patrick S.; Rosenberg, Eli S.

2015-01-01

Reductions in human immunodeficiency virus (HIV) incidence with pre-exposure prophylaxis (PrEP) for men who have sex with men (MSM) will require significant coverage of those at risk. We propose a simplified framework, similar to the HIV care continuum, to achieve protection with PrEP as follows: 1. At-risk MSM; 2. Awareness of and willingness to take PrEP; 3. Access to healthcare; 4. Receiving a prescription; and 5. Adhering to effective PrEP. We evaluated the PrEP care continuum on an Atlanta cohort of MSM and projected how many MSM might achieve protection from HIV. Even with optimistic estimates, few Atlanta MSM (15%) are projected to achieve protection from HIV with PrEP given the significant barriers described. Each continuum step represents an important point for intervention that could substantially increase the overall effectiveness of PrEP. In addition, novel strategies for PrEP delivery are needed to achieve the necessary effectiveness for Atlanta MSM at risk of HIV. PMID:26270691

Quark masses and strong coupling constant in 2+1 flavor QCD

DOE PAGES

Maezawa, Y.; Petreczky, P.

2016-08-30

We present a determination of the strange, charm and bottom quark masses as well as the strong coupling constant in 2+1 flavor lattice QCD simulations using highly improved staggered quark action. The ratios of the charm quark mass to the strange quark mass and the bottom quark mass to the charm quark mass are obtained from the meson masses calculated on the lattice and found to be mc/ms = 11.877(91) and mb/mc = 4.528(57) in the continuum limit. We also determine the strong coupling constant and the charm quark mass using the moments of pseudoscalar charmonium correlators: α s(μ =more » m c) = 0.3697(85) and mc(μ = mc) = 1.267(12) GeV. Our result for αs corresponds to the determination of the strong coupling constant at the lowest energy scale so far and is translated to the value α s(μ = M Z, n f = 5) = 0.11622(84).« less

Fluid-Structure Interaction in Continuum Models of Bacterial Biofilms

NASA Astrophysics Data System (ADS)

Hicks, Jared A.

Bacterial biofilms are aggregates of cells that adhere to nearly any solid-fluid interface. While many have harmful effects, such as industrial damage and nosocomial infections, certain biofilm species are now generating renewable energy as the fundamental components of Microbial Fuel Cells (MFCs). In an MFC, bacteria consume organic waste and, as they respire, produce free electrons. To do so efficiently, the bacteria must operate at peak metabolic activity, and so require an ample supply of nutrients. But existing MFC systems face several nutrient delivery problems, including clogging and downstream depletion. Ameliorating these problems will require a better understanding of the interplay between structural development and the surrounding fluid flow. In addition to delivering nutrients that affect biofilm growth, the fluid also exerts stresses that cause erosion, detachment, and deformation. These structural changes, in turn, affect the flow and alter the nutrient distribution. To account for this feedback effect, I have developed a continuum model that couples the growth and deformation processes. My model augments an existing growth model with evolution equations derived from Morphoelasticity Theory, by showing that the growth tensor can be directly related to the biofilm velocity potential. This result helps overcome one of the major practical limitations of Morphoelasticity--there is no physical framework for specifying the growth tensor. Through further analysis of the growth tensor, I define the related adjugate and anisotropic growth tensors, which can be more meaningful measures of growth for some models. Under the assumption of small strain, I show that there exists a small correction to the biofilm growth velocity (the accommodation velocity) that represents the effect of the elastic response on the evolution of the biofilm shape. I derive a solvability condition for the accommodation velocity, and show that it leads to a novel evolution equation for stress and strain in the biofilm, which couples the growth and deformation processes. Furthermore, I show that the introduction of a vorticity allows the accommodation velocity to be described by a system of Poisson equations, and that this vorticity arises naturally from Morphoelasticity theory and is related to the velocity solvability condition. I apply the modeling approach to a one-dimensional biofilm, and show that (a) the coupled growth process affects the evolution of the biofilm shape as expected, and (b) a non-coupled approach to biofilm strain introduces an error that grows over time. Numerical analysis of the one-dimensional strain evolution equation leads to several insights that inform the development of numerical methods for the two-dimensional case, including a split-step approach that reduces the fifth-order PDE to an advection equation for strain and a biharmonic equation for stress. Finally, I discuss some useful numerical methods for the simulation of elastic biofilm growth, particularly the discretization of the strain evolution equation(s). My overall approach is to track the evolving biofilm surface using a combination of the level-set method coupled with the eXtended Finite Element Method (XFEM). The major result is a novel mixed-XFEM discretization of the clamped-plate biharmonic equation, which I show to be first-order accurate for the trace of the solution on the interface.

The Macro Dynamics of Weapon System Acquisition: Shaping Early Decisions to Get Better Outcomes

DTIC Science & Technology

2012-05-17

defects and rework •Design tools and processes •Lack of feedback to key design and SE processes •Lack of quantified risk and uncertainty at key... Tools for Rapid Exploration of the Physical Design Space Coupling Operability, Interoperability, and Physical Feasibility Analyses – a Game Changer...Interoperability •Training Quantified Margins and Uncertainties at Each Critical Decision Point M&S RDT&E A Continuum of Tools Underpinned with

Line profile variability in the massive binary HD 152219

NASA Astrophysics Data System (ADS)

Sana, H.; Gosset, E.

2009-07-01

HD 152219 is a massive binary system with O9.5 III and B1-2 III/V components and a short orbital period of 4.2 d. In a previous work, we showed that the primary star (M_{prim}˜21 M_⊙) was presenting clear line profile variabilities (LPVs) that might be caused by nonradial pulsations (NRPs). In the present work, we report on an intensive spectroscopic monitoring, that aimed at unveiling the nature of the detected LPVs. Based on this new data set, we discard the NRPs and point out the Rossiter-McLaughlin effect as % being the cause of the observed LPVs. The upper limit derived on the amplitude of undetected NRPs, if any, is set at a couple of part per thousands of the continuum level.

Energy exchange analysis in droplet dynamics via the Navier-Stokes-Cahn-Hilliard model

NASA Astrophysics Data System (ADS)

Espath, L. F. R.; Sarmiento, A. F.; Vignal, P.; Varga, B. O. N.; Cortes, A. M. A.; Dalcin, L.; Calo, V. M.

2016-06-01

We develop the energy budget equation of the coupled Navier-Stokes-Cahn-Hilliard (NSCH) system. We use the NSCH equations to model the dynamics of liquid droplets in a liquid continuum. Buoyancy effects are accounted for through the Boussinesq assumption. We physically interpret each quantity involved in the energy exchange to further insight into the model. Highly resolved simulations involving density-driven flows and merging of droplets allow us to analyze these energy budgets. In particular, we focus on the energy exchanges when droplets merge, and describe flow features relevant to this phenomenon. By comparing our numerical simulations to analytical predictions and experimental results available in the literature, we conclude that modeling droplet dynamics within the framework of NSCH equations is a sensible approach worth further research.

Effects of a continuum of care intervention on frail older persons' life satisfaction: a randomized controlled study.

PubMed

Berglund, Helene; Hasson, Henna; Kjellgren, Karin; Wilhelmson, Katarina

2015-04-01

The aim of this study was to analyse effects of a comprehensive continuum of care (intervention group) on frail older persons' life satisfaction, as compared to those receiving usual care (control group). The intervention included geriatric assessment, case management, interprofessional collaboration, support for relatives and organising of care-planning meetings in older persons' own homes. Improvements in older persons' subjective well-being have been shown in studies including care planning and coordination by a case manager. However, effects of more complex continuum of care interventions on frail older persons' life satisfaction are not well explored. Randomised controlled study. The validated LiSat-11 scale was used in face-to-face interviews to assess older persons' life satisfaction at baseline and at three, six and 12 months after the baseline. The odds ratio for improving or maintaining satisfaction was compared for intervention and control groups from baseline to three-month, three- to six-month as well as six- to 12-month follow-ups. Older persons who received the intervention were more likely to improve or maintain satisfaction than those who received usual care, between 6 and 12 month follow-ups, for satisfaction regarding functional capacity, psychological health and financial situation. A comprehensive continuum of care intervention comprising several components had a positive effect on frail older persons' satisfaction with functional capacity, psychological health and financial situation. Frail older persons represent a great proportion of the persons in need of support from the health care system. Health care professionals need to consider continuum of care interventions' impact on life satisfaction. As life satisfaction is an essential part of older persons' well-being, we propose that policy makers and managers promote comprehensive continuum of care solutions. © 2014 John Wiley & Sons Ltd.

Novel tilt-curvature coupling in lipid membranes

NASA Astrophysics Data System (ADS)

Terzi, M. Mert; Deserno, Markus

2017-08-01

On mesoscopic scales, lipid membranes are well described by continuum theories whose main ingredients are the curvature of a membrane's reference surface and the tilt of its lipid constituents. In particular, Hamm and Kozlov [Eur. Phys. J. E 3, 323 (2000)] have shown how to systematically derive such a tilt-curvature Hamiltonian based on the elementary assumption of a thin fluid elastic sheet experiencing internal lateral pre-stress. Performing a dimensional reduction, they not only derive the basic form of the effective surface Hamiltonian but also express its emergent elastic couplings as trans-membrane moments of lower-level material parameters. In the present paper, we argue, though, that their derivation unfortunately missed a coupling term between curvature and tilt. This term arises because, as one moves along the membrane, the curvature-induced change of transverse distances contributes to the area strain—an effect that was believed to be small but nevertheless ends up contributing at the same (quadratic) order as all other terms in their Hamiltonian. We illustrate the consequences of this amendment by deriving the monolayer and bilayer Euler-Lagrange equations for the tilt, as well as the power spectra of shape, tilt, and director fluctuations. A particularly curious aspect of our new term is that its associated coupling constant is the second moment of the lipid monolayer's lateral stress profile—which within this framework is equal to the monolayer Gaussian curvature modulus, κ¯ m. On the one hand, this implies that many theoretical predictions now contain a parameter that is poorly known (because the Gauss-Bonnet theorem limits access to the integrated Gaussian curvature); on the other hand, the appearance of κ¯ m outside of its Gaussian curvature provenance opens opportunities for measuring it by more conventional means, for instance by monitoring a membrane's undulation spectrum at short scales.

Novel tilt-curvature coupling in lipid membranes.

PubMed

Terzi, M Mert; Deserno, Markus

2017-08-28

On mesoscopic scales, lipid membranes are well described by continuum theories whose main ingredients are the curvature of a membrane's reference surface and the tilt of its lipid constituents. In particular, Hamm and Kozlov [Eur. Phys. J. E 3, 323 (2000)] have shown how to systematically derive such a tilt-curvature Hamiltonian based on the elementary assumption of a thin fluid elastic sheet experiencing internal lateral pre-stress. Performing a dimensional reduction, they not only derive the basic form of the effective surface Hamiltonian but also express its emergent elastic couplings as trans-membrane moments of lower-level material parameters. In the present paper, we argue, though, that their derivation unfortunately missed a coupling term between curvature and tilt. This term arises because, as one moves along the membrane, the curvature-induced change of transverse distances contributes to the area strain-an effect that was believed to be small but nevertheless ends up contributing at the same (quadratic) order as all other terms in their Hamiltonian. We illustrate the consequences of this amendment by deriving the monolayer and bilayer Euler-Lagrange equations for the tilt, as well as the power spectra of shape, tilt, and director fluctuations. A particularly curious aspect of our new term is that its associated coupling constant is the second moment of the lipid monolayer's lateral stress profile-which within this framework is equal to the monolayer Gaussian curvature modulus, κ¯ m . On the one hand, this implies that many theoretical predictions now contain a parameter that is poorly known (because the Gauss-Bonnet theorem limits access to the integrated Gaussian curvature); on the other hand, the appearance of κ¯ m outside of its Gaussian curvature provenance opens opportunities for measuring it by more conventional means, for instance by monitoring a membrane's undulation spectrum at short scales.

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

NASA Technical Reports Server (NTRS)

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

2002-01-01

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

Mechanics of the foot Part 2: A coupled solid-fluid model to investigate blood transport in the pathologic foot.

PubMed

Mithraratne, K; Ho, H; Hunter, P J; Fernandez, J W

2012-10-01

A coupled computational model of the foot consisting of a three-dimensional soft tissue continuum and a one-dimensional (1D) transient blood flow network is presented in this article. The primary aim of the model is to investigate the blood flow in major arteries of the pathologic foot where the soft tissue stiffening occurs. It has been reported in the literature that there could be up to about five-fold increase in the mechanical stiffness of the plantar soft tissues in pathologic (e.g. diabetic) feet compared with healthy ones. The increased stiffness results in higher tissue hydrostatic pressure within the plantar area of the foot when loaded. The hydrostatic pressure acts on the external surface of blood vessels and tend to reduce the flow cross-section area and hence the blood supply. The soft tissue continuum model of the foot was modelled as a tricubic Hermite finite element mesh representing all the muscles, skin and fat of the foot and treated as incompressible with transversely isotropic properties. The details of the mechanical model of soft tissue are presented in the companion paper, Part 1. The deformed state of the soft tissue continuum because of the applied ground reaction force at three foot positions (heel-strike, midstance and toe-off) was obtained by solving the Cauchy equations based on the theory of finite elasticity using the Galerkin finite element method. The geometry of the main arterial network in the foot was represented using a 1D Hermite cubic finite element mesh. The flow model consists of 1D Navier-Stokes equations and a nonlinear constitutive equation to describe vessel radius-transmural pressure relation. The latter was defined as the difference between the fluid and soft tissue hydrostatic pressure. Transient flow governing equations were numerically solved using the two-step Lax-Wendroff finite difference method. The geometry of both the soft tissue continuum and arterial network is anatomically-based and was developed using the data derived from visible human images and magnetic resonance images of a healthy male volunteer. Simulation results reveal that a two-fold increase in tissue stiffness leads to about 28% reduction in blood flow to the affected region. Copyright © 2012 John Wiley & Sons, Ltd.

The continuum of behavior guidance.

PubMed

Nelson, Travis

2013-01-01

Behavior guidance is a continuum of techniques, basic and advanced, fundamental to the provision of quality dental care for pediatric patients. This practice must be individualized, pairing the correct method of behavior guidance with each child. To select the appropriate technique, the clinician must have a thorough understanding of each aspect of the continuum and anticipate parental expectations, child temperament, and the technical procedures necessary to complete care. By effectively using techniques within the continuum of behavior guidance, a healing relationship with the family is maintained while addressing dental disease and empowering the child to receive dental treatment throughout their lifetime. Copyright © 2013 Elsevier Inc. All rights reserved.

Analytical theory of the shear Alfvén continuum in the presence of a magnetic island

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

Cook, C. R., E-mail: cook@physics.wisc.edu; Hegna, C. C.

2015-04-15

The effect of a magnetic island chain on the shear Alfvén continuum is calculated analytically. Using a WKB approximation of the linearized ideal MHD equations, the island is shown to cause an upshift in the continuum accumulation point frequency. This minimum of the frequency spectrum is shifted from the rational surface to the island separatrix. The structure of the eigenmodes is also presented.

Impact of line parameter database, continuum absorption, full grind configuration, and L1B update on GOSAT TIR methane retrieval

NASA Astrophysics Data System (ADS)

Yamada, A.; Saitoh, N.; Nonogaki, R.; Imasu, R.; Shiomi, K.; Kuze, A.

2016-12-01

The thermal infrared (TIR) band of Thermal and Near-infrared Sensor for Carbon Observation Fourier Transform Spectrometer (TANSO-FTS) onboard Greenhouse Gases Observing Satellite (GOSAT) observes CH4 profile at wavenumber range from 1210 cm-1 to 1360 cm-1 including CH4 ν4 band. The current retrieval algorithm (V1.0) uses LBLRTM V12.1 with AER V3.1 line database to calculate optical depth. LBLRTM V12.1 include MT_CKD 2.5.2 model to calculate continuum absorption. The continuum absorption has large uncertainty, especially temperature dependent coefficient, between BPS model and MT_CKD model in the wavenumber region of 1210-1250 cm-1(Paynter and Ramaswamy, 2014). The purpose of this study is to assess the impact on CH4 retrieval from the line parameter databases and the uncertainty of continuum absorption. We used AER v1.0 database, HITRAN2004 database, HITRAN2008 database, AER V3.2 database, and HITRAN2012 database (Rothman et al. 2005, 2009, and 2013. Clough et al., 2005). AER V1.0 database is based on HITRAN2000. The CH4 line parameters of AER V3.1 and V3.2 databases are developed from HITRAN2008 including updates until May 2009 with line mixing parameters. We compared the retrieved CH4 with the HIPPO CH4 observation (Wofsy et al., 2012). The difference of AER V3.2 was the smallest and 24.1 ± 45.9 ppbv. The differences of AER V1.0, HITRAN2004, HITRAN2008, and HITRAN2012 were 35.6 ± 46.5 ppbv, 37.6 ± 46.3 ppbv, 32.1 ± 46.1 ppbv, and 35.2 ± 46.0 ppbv, respectively. Compare AER V3.2 case to HITRAN2008 case, the line coupling effect reduced difference by 8.0 ppbv. Median values of Residual difference from HITRAN2008 to AER V1.0, HITRAN2004, AER V3.2, and HITRAN2012 were 0.6 K, 0.1 K, -0.08 K, and 0.08 K, respectively, while median values of transmittance difference were less than 0.0003 and transmittance differences have small wavenumber dependence. We also discuss the retrieval error from the uncertainty of the continuum absorption, the test of full grid configuration for retrieval, and the retrieval results using GOSAT TIR L1B V203203, which are sample products to evaluate the next level 1B algorithm.

Solid-phase extraction and separation procedure for trace aluminum in water samples and its determination by high-resolution continuum source flame atomic absorption spectrometry (HR-CS FAAS).

PubMed

Ciftci, Harun; Er, Cigdem

2013-03-01

In the present study, a separation/preconcentration procedure for determination of aluminum in water samples has been developed by using a new atomic absorption spectrometer concept with a high-intensity xenon short-arc lamp as continuum radiation source, a high-resolution double-echelle monochromator, and a charge-coupled device array detector. Sample solution pH, sample volume, flow rate of sample solution, volume, and concentration of eluent for solid-phase extraction of Al chelates with 4-[(dicyanomethyl)diazenyl] benzoic acid on polymeric resin (Duolite XAD-761) have been investigated. The adsorbed aluminum on resin was eluted with 5 mL of 2 mol L(-1) HNO(3) and its concentration was determined by high-resolution continuum source flame atomic absorption spectrometry (HR-CS FAAS). Under the optimal conditions, limit of detection obtained with HR-CS FAAS and Line Source FAAS (LS-FAAS) were 0.49 μg L(-1) and 3.91 μg L(-1), respectively. The accuracy of the procedure was confirmed by analyzing certified materials (NIST SRM 1643e, Trace elements in water) and spiked real samples. The developed procedure was successfully applied to water samples.

A floodplain continuum for Atlantic coast rivers of the Southeastern US: Predictable changes in floodplain biota along a river's length

USGS Publications Warehouse

Batzer, Darold P.; Noe, Gregory; Lee, Linda; Galatowitsch, Mark

2018-01-01

Floodplains are among the world’s economically-most-valuable, environmentally-most-threatened, and yet conceptually-least-understood ecosystems. Drawing on concepts from existing riverine and wetland models, and empirical data from floodplains of Atlantic Coast rivers in the Southeastern US (and elsewhere when possible), we introduce a conceptual model to explain a continuum of longitudinal variation in floodplain ecosystem functions with a particular focus on biotic change. Our hypothesis maintains that major controls on floodplain ecology are either external (ecotonal interactions with uplands or stream/river channels) or internal (wetland-specific functions), and the relative importance of these controls changes progressively from headwater to mid-river to lower-river floodplains. Inputs of water, sediments, nutrients, flora, and fauna from uplands-to-floodplains decrease, while the impacts of wetland biogeochemistry and obligate wetland plants and animals within-floodplains increase, along the length of a river floodplain. Inputs of water, sediment, nutrients, and fauna from river/stream channels to floodplains are greatest mid-river, and lower either up- or down-stream. While the floodplain continuum we develop is regional in scope, we review how aspects may apply more broadly. Management of coupled floodplain-river ecosystems would be improved by accounting for how factors controlling the floodplain ecosystem progressively change along longitudinal riverine gradients.

Continuum Damage Modeling for Dynamic Fracture Toughness of Metal Matrix Composites

NASA Astrophysics Data System (ADS)

Lee, Intaek; Ochi, Yasuo; Bae, Sungin; Song, Jungil

Short fiber reinforced metal-matrix composites (MMCs) have widely adopted as structural materials and many experimental researches have been performed to study fracture toughness of it. Fracture toughness is often referred as the plane strain(maximum constraint) fracture toughness KIc determined by the well-established standard test method, such as ASTM E399. But the application for dynamic fracture toughness KId has not been popular yet, because of reliance in capturing the crack propagating time. This paper deals with dynamic fracture toughness testing and simulation using finite element method to evaluate fracture behaviors of MMCs manufactured by squeeze casting process when material combination is varied with the type of reinforcement (appearance, size), volume fraction and combination of reinforcements, and the matrix alloy. The instrumented Charphy impact test was used for KId determination and continuum damage model embedded in commercial FE program is used to investigate the dynamic fracture toughness with the influence of elasto-visco-plastic constitutive relation of quasi-brittle fracture that is typical examples of ceramics and some fibre reinforced composites. With Compared results between experimental method and FE simulation, the determination process for KId is presented. FE simulation coupled with continuum damage model is emphasized single shot simulation can predict the dynamic fracture toughness, KId and real time evolution of that directly.

Two-Dimensional Array Beam Scanning Via Externally and Mutually Injection Locked Coupled Oscillators

NASA Technical Reports Server (NTRS)

Pogorzelski, Ronald J.

2000-01-01

Some years ago, Stephan proposed an approach to one dimensional (linear) phased array beam steering which requires only a single phase shifter. This involves the use of a linear array of voltage-controlled electronic oscillators coupled to nearest neighbors. The oscillators are mutually injection locked by controlling their coupling and tuning appropriately. Stephan's approach consists of deriving two signals from a master oscillator, one signal phase shifted with respect to the other by means of a single phase shifter. These two signals are injected into the end oscillators of the array. The result is a linear phase progression across the oscillator array. Thus, if radiating elements are connected to each oscillator and spaced uniformly along a line, they will radiate a beam at an angle to that line determined by the phase gradient which is, in turn, determined by the phase difference between the injection signals.The beam direction is therefore controlled by adjusting this phase difference. Recently, Pogorzelski and York presented a formulation which facilitates theoretical analysis of the above beam steering technique. This was subsequently applied by Pogorzelski in analysis of two dimensional beam steering using perimeter detuning of a coupled oscillator array. The formulation is based on a continuum model in which the oscillator phases are represented by a continuous function satisfying a partial differential equation of diffusion type. This equation can be solved via the Laplace transform and the resulting solution exhibits the dynamic behavior of the array as the beam is steered. Stephan's beam steering technique can be similarly generalized to two-dimensional arrays in which the beam control signals are applied to the oscillators on the perimeter of the array. In this paper the continuum model for this two-dimensional case is developed and the dynamic solution for the corresponding aperture phase function is obtained. The corresponding behavior of the resulting far-zone radiation pattern is displayed as well.

Ash Dispersal in Planetary Atmospheres: Continuum vs. Non-continuum Effects

NASA Astrophysics Data System (ADS)

Fagents, S. A.; Baloga, S. M.; Glaze, L. S.

2013-12-01

The dispersal of ash from a volcanic vent on any given planet is dictated by particle properties (density, shape, and size distribution), the intensity of the eruptive source, and the characteristics of the planetary environment (atmospheric structure, wind field, and gravity) into which the ash is erupted. Relating observations of potential pyroclastic deposits to source locations and eruption conditions requires a detailed quantitative understanding of the settling rates of individual particles under changing ambient conditions. For atmospheres that are well described by continuum mechanics, the conventional Newtonian description of particle motion allows particle settling velocities to be related to particle characteristics via a drag coefficient. However, under rarefied atmospheric conditions (i.e., on Mars and at high altitude on Earth), non-continuum effects become important for ash-sized particles, and an equation of motion based on statistical mechanics is required for calculating particle motion. We have developed a rigorous new treatment of particle settling under variable atmospheric conditions and applied it to Earth and Mars. When non-continuum effects are important (as dictated by the mean free path of atmospheric gas relative to the particle size), fall velocities are greater than those calculated by continuum mechanics. When continuum conditions (i.e., higher atmospheric densities) are reached during descent, our model switches to a conventional formulation that determines the appropriate drag coefficient as the particle transits varying atmospheric properties. The variation of settling velocity with altitude allows computation of particle trajectories, fall durations and downwind dispersal. Our theoretical and numerical analyses show that several key, competing factors strongly influence the downwind trajectories of ash particles and the extents of the resulting deposits. These factors include: the shape of the particles (non-spherical particles fall more slowly than spherical particle shapes commonly adopted in settling models); the formation of particle aggregates, which enhances settling rates; and the lagging of particle motion behind the ambient wind field, which results in less widely dispersed deposits. Above all, any particles experiencing non-continuum effects settle faster and are less widely dispersed than particles falling in an entirely continuum regime. Our model results demonstrate the complex interplay of these factors in the Martian environment, and our approach provides a basis for relating deposits observed in planetary datasets to candidate volcanic sources and eruption conditions. This allows for a critical reassessment of the potential for explosive volcanism to contribute to extremely widespread, fine-grained, layered deposits such as the Medusae Fossae Formation.

Scalable free energy calculation of proteins via multiscale essential sampling

NASA Astrophysics Data System (ADS)

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2010-12-01

A multiscale simulation method, "multiscale essential sampling (MSES)," is proposed for calculating free energy surface of proteins in a sizable dimensional space with good scalability. In MSES, the configurational sampling of a full-dimensional model is enhanced by coupling with the accelerated dynamics of the essential degrees of freedom. Applying the Hamiltonian exchange method to MSES can remove the biasing potential from the coupling term, deriving the free energy surface of the essential degrees of freedom. The form of the coupling term ensures good scalability in the Hamiltonian exchange. As a test application, the free energy surface of the folding process of a miniprotein, chignolin, was calculated in the continuum solvent model. Results agreed with the free energy surface derived from the multicanonical simulation. Significantly improved scalability with the MSES method was clearly shown in the free energy calculation of chignolin in explicit solvent, which was achieved without increasing the number of replicas in the Hamiltonian exchange.

CCC calculated integrated cross sections of electron-H2 scattering

NASA Astrophysics Data System (ADS)

Zammit, Mark; Fursa, Dmitry; Savage, Jeremy; Bray, Igor

2016-09-01

Recently we applied the molecular convergent close-coupling (CCC) method to electron scattering from molecular hydrogen H2. Convergence of the major integrated cross sections has been explicitly demonstrated in the fixed-nuclei approximation by increasing the number of H2 target states in the close-coupling expansion from 9 to 491. The calculations have been performed using a projectile partial wave expansion with maximum orbital angular momentum Lmax = 8 and total orbital angular momentum projections | M | <= 8 . Coupling to the ionization continuum is modeled via a large pseudo state expansion, which we found is required to obtain reliable elastic and excitation cross sections. Here we present benchmark elastic, single-ionization, electronic excitation and total integrated cross sections over a broad energy range (0.1 to 300 eV) and compare with available experiment and previous calculations. Los Alamos National Laboratory and Curtin University.

Coupling of a continuum ice sheet model and a discrete element calving model using a scientific workflow system

NASA Astrophysics Data System (ADS)

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-level scientific workflow middleware enables reproducibility of results more convenient and also provides a reusable and portable workflow template that can be deployed across different computing infrastructures. Acknowledgements This work was kindly supported by NordForsk as part of the Nordic Center of Excellence (NCoE) eSTICC (eScience Tools for Investigating Climate Change at High Northern Latitudes) and the Top-level Research Initiative NCoE SVALI (Stability and Variation of Arctic Land Ice).

Continuum dislocation-density based models for the dynamic shock response of single-crystal and polycrystalline materials

NASA Astrophysics Data System (ADS)

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 RDX and polycrystalline PBX will be discussed. The talk will also emphasize recent implementation of the coupled nonlocal model into a 3D shock hydrocode and simulation results for the dynamic response of polycrystalline copper in two and three dimensions.

Multispectrum retrieval techniques applied to Venus deep atmosphere and surface problems

NASA Astrophysics Data System (ADS)

Kappel, David; Arnold, Gabriele; Haus, Rainer

The Visible and Infrared Thermal Imaging Spectrometer (VIRTIS) aboard ESA's Venus Express is continuously collecting nightside emission data (among others) from Venus. A radiative transfer model of Venus' atmosphere in conjunction with a suitable retrieval algorithm can be used to estimate atmospheric and surface parameters by fitting simulated spectra to the measured data. Because of the limited spectral resolution of VIRTIS-M-IR-spectra, that have been used so far, many different parameter sets can explain the same measurement equally well. As a common regulative measure, reasonable a priori knowledge of some parameters is applied to suppress solutions implausibly far from the expected range. It is beneficial to introduce a parallel coupled retrieval of several measurements. Since spa-tially and temporally contiguous measurements are not expected to originate from completely unrelated parameters, an assumed a priori correlation of the parameters during the retrieval can help to reduce arbitrary fluctuations of the solutions, to avoid subsidiary solutions, and to attenuate the interference of measurement noise by keeping the parameters close to a gen-eral trend. As an illustration, the resulting improvements for some swaths on the Northern hemisphere are presented. Some atmospheric features are still not very well constrained, for instance CO2 absorption under the extreme environmental conditions close to the surface. A broad band continuum due to far wing and collisional induced absorptions is commonly used to correct individual line absorption. Since the spectrally dependent continuum is constant for all measurements, the retrieval of parameters common to all spectra may be used to give some estimates of the continuum absorption. These estimates are necessary, for example, for the coupled parallel retrieval of a consistent local cloud modal composition, which in turn enables a refined surface emissivity retrieval. We gratefully acknowledge the support from the VIRTIS/Venus Express Team, from ASI, CNES, CNRS, and from the DFG funding the ongoing work.

Viscoelastic and elastomeric active matter: Linear instability and nonlinear dynamics.

PubMed

Hemingway, E J; Cates, M E; Fielding, S M

2016-03-01

We consider a continuum model of active viscoelastic matter, whereby an active nematic liquid crystal is coupled to a minimal model of polymer dynamics with a viscoelastic relaxation time τ(C). To explore the resulting interplay between active and polymeric dynamics, we first generalize a linear stability analysis (from earlier studies without polymer) to derive criteria for the onset of spontaneous heterogeneous flows (strain rate) and/or deformations (strain). We find two modes of instability. The first is a viscous mode, associated with strain rate perturbations. It dominates for relatively small values of τ(C) and is a simple generalization of the instability known previously without polymer. The second is an elastomeric mode, associated with strain perturbations, which dominates at large τ(C) and persists even as τ(C)→∞. We explore the dynamical states to which these instabilities lead by means of direct numerical simulations. These reveal oscillatory shear-banded states in one dimension and activity-driven turbulence in two dimensions even in the elastomeric limit τ(C)→∞. Adding polymer can also have calming effects, increasing the net throughput of spontaneous flow along a channel in a type of drag reduction. The effect of including strong antagonistic coupling between the nematic and polymer is examined numerically, revealing a rich array of spontaneously flowing states.

Viscoelastic and elastomeric active matter: Linear instability and nonlinear dynamics

NASA Astrophysics Data System (ADS)

Hemingway, E. J.; Cates, M. E.; Fielding, S. M.

2016-03-01

We consider a continuum model of active viscoelastic matter, whereby an active nematic liquid crystal is coupled to a minimal model of polymer dynamics with a viscoelastic relaxation time τC. To explore the resulting interplay between active and polymeric dynamics, we first generalize a linear stability analysis (from earlier studies without polymer) to derive criteria for the onset of spontaneous heterogeneous flows (strain rate) and/or deformations (strain). We find two modes of instability. The first is a viscous mode, associated with strain rate perturbations. It dominates for relatively small values of τC and is a simple generalization of the instability known previously without polymer. The second is an elastomeric mode, associated with strain perturbations, which dominates at large τC and persists even as τC→∞ . We explore the dynamical states to which these instabilities lead by means of direct numerical simulations. These reveal oscillatory shear-banded states in one dimension and activity-driven turbulence in two dimensions even in the elastomeric limit τC→∞ . Adding polymer can also have calming effects, increasing the net throughput of spontaneous flow along a channel in a type of drag reduction. The effect of including strong antagonistic coupling between the nematic and polymer is examined numerically, revealing a rich array of spontaneously flowing states.

Unparticle-Higgs field mixing: Mikheyev-Smirnov-Wolfenstein resonances, seesaw mechanism, and spinodal instabilities

NASA Astrophysics Data System (ADS)

Boyanovsky, D.; Holman, R.; Hutasoit, Jimmy A.

2009-04-01

Motivated by slow-roll inflationary cosmology we study a scalar unparticle weakly coupled to a Higgs field in the broken symmetry phase. The mixing between the unparticle and the Higgs field results in a seesaw type matrix and the mixing angles feature a Mikheyev-Smirnov-Wolfenstein (MSW) effect as a consequence of the unparticle field being noncanonical. We find two (MSW) resonances for small and large spacelike momenta. The unparticlelike mode features a nearly flat potential with spinodal instabilities and a large expectation value. An effective potential for the unparticlelike field is generated from the Higgs potential, but with couplings suppressed by a large power of the small seesaw ratio. The dispersion relation for the Higgs-like mode features an imaginary part even at “tree level” as a consequence of the fact that the unparticle field describes a multiparticle continuum. Mixed unparticle-Higgs propagators reveal the possibility of oscillations, albeit with short coherence lengths. The results are generalized to the case in which the unparticle features a mass gap, in which case a low energy MSW resonance may occur for lightlike momenta depending on the scales. Unparticle-Higgs mixing leads to an effective unparticle potential of the new-inflation form. Slow-roll variables are suppressed by seesaw ratios and the anomalous dimensions and favor a red spectrum of scalar perturbations consistent with cosmic microwave background data.

Microbial mitigation-exacerbation continuum: a novel framework for microbiome effects on hosts in the face of stress.

PubMed

David, Aaron S; Thapa-Magar, Khum B; Afkhami, Michelle E

2018-03-01

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. © 2018 by the Ecological Society of America.

Multiscale modeling of fluid transport in tumors.

PubMed

Chapman, S Jonathan; Shipley, Rebecca J; Jawad, Rossa

2008-11-01

A model for fluid flow through the leaky neovasculature and porous interstitium of a solid tumor is developed. A network of isolated capillaries is analyzed in the limit of small capillary radius, and analytical expressions for the hydraulic conductivities and fractional leakage coefficients derived. This model is then homogenized to give a continuum description in terms of the vascular density. The resulting equations comprise a double porous medium with coupled Darcy flow through the interstitium and vasculature.

Localized Scale Coupling and New Educational Paradigms in Multiscale Mathematics and Science

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

LEAL, L. GARY

2013-06-30

One of the most challenging multi-scale simulation problems in the area of multi-phase materials is to develop effective computational techniques for the prediction of coalescence and related phenomena involving rupture of a thin liquid film due to the onset of instability driven by van der Waals or other micro-scale attractive forces. Accurate modeling of this process is critical to prediction of the outcome of milling processes for immiscible polymer blends, one of the most important routes to new advanced polymeric materials. In typical situations, the blend evolves into an ?emulsion? of dispersed phase drops in a continuous matrix fluid. Coalescencemore » is then a critical factor in determining the size distribution of the dispersed phase, but is extremely difficult to predict from first principles. The thin film separating two drops may only achieve rupture at dimensions of approximately 10 nm while the drop sizes are 0(10 ?m). It is essential to achieve very accurate solutions for the flow and for the interface shape at both the macroscale of the full drops, and within the thin film (where the destabilizing disjoining pressure due to van der Waals forces is proportional approximately to the inverse third power of the local film thickness, h-3). Furthermore, the fluids of interest are polymeric (through Newtonian) and the classical continuum description begins to fail as the film thins ? requiring incorporation of molecular effects, such as a hybrid code that incorporates a version of coarse grain molecular dynamics within the thin film coupled with a classical continuum description elsewhere in the flow domain. Finally, the presence of surface active additions, either surfactants (in the form of di-block copolymers) or surface-functionalized micro- or nano-scale particles, adds an additional level of complexity, requiring development of a distinct numerical method to predict the nonuniform concentration gradients of these additives that are responsible for Marangoni stresses at the interface. Again, the physical dimensions of these additives may become comparable to the thin film dimensions, requiring an additional layer of multi-scale modeling.« less

Effects of Shocks on Emission from Central Engines of Active Galactic Nuclei. I

NASA Technical Reports Server (NTRS)

Sivron, R.; Caditz, D.; Tsuruta, S.

1996-01-01

In this paper we show that perturbations of the accretion flow within the central engines of some active galactic nuclei (AGNS) are likely to form shock waves in the accreting plasma. Such shocks, which may be either collisional or collisionless, can contribute to the observed high-energy temporal and spectral variability. Our rationale is the following: Observations show that the continuum emission probably originates in an optically thin, hot plasma in the AGN central engine. The flux and spectrum from this hot plasma varies significantly over light crossing timescales. Several authors have suggested that macroscopic perturbations contained within this plasma are the sources of this variability. In order to produce the observed emission the perturbations must be radiatively coupled with the optically thin hot matter and must also move with high velocities. We suggest that shocks, which can be very effective in randomizing the bulk motion of the perturbations, are responsible for this coupling. Shocks should form in the central engine, because the temperatures and magnetic fields are probably reduced below their virial values by radiative dissipation. Perturbations moving at Keplerian speeds, or strong non-linear excitations, result in supersonic and super-Alfvenic velocities leading to shock waves within the hot plasma. We show that even a perturbation smaller than the emitting region can form a shock that significantly modifies the continuum emission in an AGN, and that the spectral and temporal variability from such a shock generally resembles those of radio-quiet AGNS. As an example, the shock inducing perturbation in our model is a small main-sequence star, the capturing and eventual accretion of which are known to be a plausible process. We argue that shocks in the central engine may also provide a natural triggering mechanism for the "cold" component of Guilbert & Rees two-phase medium and an efficient mecha- nism for angular momentum transfer. Current and future missions, such as ASCA, XTE, XMM, AXAF, and ASTRO-E may determine the importance of shock-related emission from the central engines of AGNS.

Realistic Gamow shell model for resonance and continuum in atomic nuclei

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

An analysis of infrared emission spectra from the regions near the Galactic Centre

NASA Astrophysics Data System (ADS)

Contini, Marcella

2009-11-01

We present consistent modelling of line and continuum infrared (IR) spectra in the region close to the Galactic Centre. The models account for the coupled effect of shocks and photoionization from an external source. The results show that the shock velocities range between ~65 and 80kms-1 and the pre-shock densities between 1cm-3 in the interstellar medium (ISM) to 200cm-3 in the filamentary structures. The pre-shock magnetic field increases from 5 × 10-6G in the surrounding ISM to ~8 × 10-5G in the arched filaments. The stellar temperatures are ~38000K in the Quintuplet cluster and ~27000K in the Arches Cluster. The ionization parameter is relatively low (<0.01) with the highest values near the clusters, reaching a maximum >0.01 near the Arches Cluster. Depletion from the gaseous phase of Si is found throughout the whole observed region, indicating the presence of silicate dust. Grains including iron are concentrated throughout the arched filaments. The modelling of the continuum spectral energy distribution in the IR range indicates that a component of dust at temperatures of ~100-200K is present in the central region of the Galaxy. Radio emission appears to be thermal bremsstrahlung in the E2-W1 filaments crossing strip; however, a synchrotron component is not excluded. More data are necessary to resolve these questions.

Life-times of quantum resonances through the Geometrical Phase Propagator Approach

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

Pavlou, G.E.; Karanikas, A.I.; Diakonos, F.K., E-mail: fdiakono@phys.uoa.gr

We employ the recently introduced Geometric Phase Propagator Approach (GPPA) (Diakonos et al., 2012) to develop an improved perturbative scheme for the calculation of life times in driven quantum systems. This incorporates a resummation of the contributions of virtual processes starting and ending at the same state in the considered time interval. The proposed procedure allows for a strict determination of the conditions leading to finite life times in a general driven quantum system by isolating the resummed terms in the perturbative expansion contributing to their generation. To illustrate how the derived conditions apply in practice, we consider the effect ofmore » driving in a system with purely discrete energy spectrum, as well as in a system for which the eigenvalue spectrum contains a continuous part. We show that in the first case, when the driving contains a dense set of frequencies acting as a noise to the system, the corresponding bound states acquire a finite life time. When the energy spectrum contains also a continuum set of eigenvalues then the bound states, due to the driving, couple to the continuum and become quasi-bound resonances. The benchmark of this change is the appearance of a Fano-type peak in the associated transmission profile. In both cases the corresponding life-time can be efficiently estimated within the reformulated GPPA approach.« less

Protein-ion binding process on finite macromolecular concentration. A Poisson-Boltzmann and Monte Carlo study.

PubMed

de Carvalho, Sidney Jurado; Fenley, Márcia O; da Silva, Fernando Luís Barroso

2008-12-25

Electrostatic interactions are one of the key driving forces for protein-ligands complexation. Different levels for the theoretical modeling of such processes are available on the literature. Most of the studies on the Molecular Biology field are performed within numerical solutions of the Poisson-Boltzmann Equation and the dielectric continuum models framework. In such dielectric continuum models, there are two pivotal questions: (a) how the protein dielectric medium should be modeled, and (b) what protocol should be used when solving this effective Hamiltonian. By means of Monte Carlo (MC) and Poisson-Boltzmann (PB) calculations, we define the applicability of the PB approach with linear and nonlinear responses for macromolecular electrostatic interactions in electrolyte solution, revealing some physical mechanisms and limitations behind it especially due the raise of both macromolecular charge and concentration out of the strong coupling regime. A discrepancy between PB and MC for binding constant shifts is shown and explained in terms of the manner PB approximates the excess chemical potentials of the ligand, and not as a consequence of the nonlinear thermal treatment and/or explicit ion-ion interactions as it could be argued. Our findings also show that the nonlinear PB predictions with a low dielectric response well reproduce the pK shifts calculations carried out with an uniform dielectric model. This confirms and completes previous results obtained by both MC and linear PB calculations.

Effect of a pH Gradient on the Protonation States of Cytochrome c Oxidase: A Continuum Electrostatics Study.

PubMed

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: E286 I , Y288 I , and K362 I . 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.

Comment on "Continuum Lowering and Fermi-Surface Rising in Stromgly Coupled and Degenerate Plasmas"

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

Iglesias, C. A.; Sterne, P. A.

In a recent Letter, Hu [1] reported photon absorption cross sections in strongly coupled, degenerate plasmas from quantum molecular dynamics (QMD). The Letter claims that the K-edge shift as a function of plasma density computed with simple ionization potential depression (IPD) models are in violent disagreement with the QMD results. The QMD calculations displayed an increase in Kedge shift with increasing density while the simpler models yielded a decrease. Here, this Comment shows that the claimed large errors reported by Hu for the widely used Stewart- Pyatt (SP) model [2] stem from an invalid comparison of disparate physical quantities andmore » is largely resolved by including well-known corrections for degenerate systems.« less

Mode coupling enhancement by astigmatism compensation in a femtosecond laser cavity

NASA Astrophysics Data System (ADS)

Castro-Olvera, Gustavo; Garduño-Mejía, Jesus; Rosete-Aguilar, Martha; Roman-Moreno, Carlos J.

2016-09-01

In this work we present a numerical analysis of the mode coupling between the pump-beam and the laser-beam in a Ti:Sapphire crystal used as a gain medium of a femtosecond laser. Using the Matrix ABCD and propagation gaussian beam models, we obtained an optimal configuration for compensate the astigmatism in the output beam laser. Also we analysed pump-beam propagation and got the settings to fix the astigmatism in the crystal. Furthermore we apply this configuration to a homemade femtosecond laser, accomplishing an overall efficiency of laser to 20% in continuum wave (CW) and 16% in mode looking (ML) operation. The femtosecond laser have 30 nm bandwidth to FWHM at 810 nm corresponding 30fs.

Jet-resolved vibronic structure in the higher excited states of N2O - Ultraviolet three-photon absorption spectroscopy from 80,000 to 90,000/cm

NASA Technical Reports Server (NTRS)

Patsilinakou, E.; Wiedmann, R. T.; Fotakis, C.; Grant, E. R.

1989-01-01

Ionization-detected UV multiphoton absorption spectroscopy of the excited states of N2O is presented, showing Rydberg structure within 20,000/cm of the first ionization threshold. Despite evidence for strong Rydberg-continuum coupling in the form of broadened bands and Fano line-shapes, the Rydberg structure persists, with atomic-like quantum defects and vibration structure well-matched with that of the ion. In the most clearly resolved spectrum, corresponding to the 3p(delta)1Pi state, Renner-Teller and Herzberg-Teller coupling of electronic and vibrational angular momentum are revealed. It is suggested that these mixings are properties of the N2O(+)Pi ion core.

Comment on "Continuum Lowering and Fermi-Surface Rising in Stromgly Coupled and Degenerate Plasmas"

DOE PAGES

Iglesias, C. A.; Sterne, P. A.

2018-03-16

In a recent Letter, Hu [1] reported photon absorption cross sections in strongly coupled, degenerate plasmas from quantum molecular dynamics (QMD). The Letter claims that the K-edge shift as a function of plasma density computed with simple ionization potential depression (IPD) models are in violent disagreement with the QMD results. The QMD calculations displayed an increase in Kedge shift with increasing density while the simpler models yielded a decrease. Here, this Comment shows that the claimed large errors reported by Hu for the widely used Stewart- Pyatt (SP) model [2] stem from an invalid comparison of disparate physical quantities andmore » is largely resolved by including well-known corrections for degenerate systems.« less

Dynamical interferences to probe short-pulse photoassociation of Rb atoms and stabilization of Rb{sub 2} dimers

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

Mur-Petit, Jordi; Luc-Koenig, Eliane; Masnou-Seeuws, Francoise

2007-06-15

We analyze the formation of Rb{sub 2} molecules with short photoassociation pulses applied to a cold {sup 85}Rb sample. A pump laser pulse couples a continuum level of the ground electronic state X {sup 1}{sigma}{sub g}{sup +} with bound levels in the 0{sub u}{sup +}(5S+5P{sub 1/2}) and 0{sub u}{sup +}(5S+5P{sub 3/2}) vibrational series. The nonadiabatic coupling between the two excited channels induces time-dependent beatings in the populations. We propose to take advantage of these oscillations to design further laser pulses that probe the photoassociation process via photoionization or that optimize the stabilization in deep levels of the ground state.

Atom-field dressed states in slow-light waveguide QED

NASA Astrophysics Data System (ADS)

Calajó, Giuseppe; Ciccarello, Francesco; Chang, Darrick; Rabl, Peter

2016-03-01

We discuss the properties of atom-photon bound states in waveguide QED systems consisting of single or multiple atoms coupled strongly to a finite-bandwidth photonic channel. Such bound states are formed by an atom and a localized photonic excitation and represent the continuum analog of the familiar dressed states in single-mode cavity QED. Here we present a detailed analysis of the linear and nonlinear spectral features associated with single- and multiphoton dressed states and show how the formation of bound states affects the waveguide-mediated dipole-dipole interactions between separated atoms. Our results provide both a qualitative and quantitative description of the essential strong-coupling processes in waveguide QED systems, which are currently being developed in the optical and microwave regimes.

Coupled modeling and simulation of electro-elastic materials at large strains

NASA Astrophysics Data System (ADS)

Possart, Gunnar; Steinmann, Paul; Vu, Duc-Khoi

2006-03-01

In the recent years various novel materials have been developed that respond to the application of electrical loading by large strains. An example is the class of so-called electro-active polymers (EAP). Certainly these materials are technologically very interesting, e.g. for the design of actuators in mechatronics or in the area of artificial tissues. This work focuses on the phenomenological modeling of such materials within the setting of continuum-electro-dynamics specialized to the case of electro-hyperelastostatics and the corresponding computational setting. Thereby a highly nonlinear coupled problem for the deformation and the electric potential has to be considered. The finite element method is applied to solve the underlying equations numerically and some exemplary applications are presented.

Quantitative collision induced mass spectrometry of substituted piperazines - A correlative analysis between theory and experiment

NASA Astrophysics Data System (ADS)

Ivanova, Bojidarka; Spiteller, Michael

2017-12-01

The present paper deals with quantitative kinetics and thermodynamics of collision induced dissociation (CID) reactions of piperazines under different experimental conditions together with a systematic description of effect of counter-ions on common MS fragment reactions of piperazines; and intra-molecular effect of quaternary cyclization of substituted piperazines yielding to quaternary salts. There are discussed quantitative model equations of rate constants as well as free Gibbs energies of series of m-independent CID fragment processes in GP, which have been evidenced experimentally. Both kinetic and thermodynamic parameters are also predicted by computational density functional theory (DFT) and ab initio both static and dynamic methods. The paper examines validity of Maxwell-Boltzmann distribution to non-Boltzmann CID processes in quantitatively as well. The experiments conducted within the latter framework yield to an excellent correspondence with theoretical quantum chemical modeling. The important property of presented model equations of reaction kinetics is the applicability in predicting unknown and assigning of known mass spectrometric (MS) patterns. The nature of "GP" continuum of CID-MS coupled scheme of measurements with electrospray ionization (ESI) source is discussed, performing parallel computations in gas-phase (GP) and polar continuum at different temperatures and ionic strengths. The effect of pressure is presented. The study contributes significantly to methodological and phenomenological developments of CID-MS and its analytical implementations for quantitative and structural analyses. It also demonstrates great prospective of a complementary application of experimental CID-MS and computational quantum chemistry studying chemical reactivity, among others. To a considerable extend this work underlies the place of computational quantum chemistry to the field of experimental analytical chemistry in particular highlighting the structural analysis.

A continuum state variable theory to model the size-dependent surface energy of nanostructures.

PubMed

Jamshidian, Mostafa; Thamburaja, Prakash; Rabczuk, Timon

2015-10-14

We propose a continuum-based state variable theory to quantify the excess surface free energy density throughout a nanostructure. The size-dependent effect exhibited by nanoplates and spherical nanoparticles i.e. the reduction of surface energy with reducing nanostructure size is well-captured by our continuum state variable theory. Our constitutive theory is also able to predict the reducing energetic difference between the surface and interior (bulk) portions of a nanostructure with decreasing nanostructure size.

Electrostatic environment of hemes in proteins: pK(a)s of hydroxyl ligands.

PubMed

Song, Yifan; Mao, Junjun; Gunner, M R

2006-07-04

The pK(a)s of ferric aquo-heme and aquo-heme electrochemical midpoints (E(m)s) at pH 7 in sperm whale myoglobin, Aplysia myoblogin, hemoglobin I, heme oxygenase 1, horseradish peroxidase and cytochrome c oxidase were calculated with Multi-Conformation Continuum Electrostatics (MCCE). The pK(a)s span 3.3 pH units from 7.6 in heme oxygenase 1 to 10.9 in peroxidase, and the E(m)s range from -250 mV in peroxidase to 125 mV in Aplysia myoglobin. Proteins with higher in situ ferric aquo-heme pK(a)s tend to have lower E(m)s. Both changes arise from the protein stabilizing a positively charged heme. However, compared with values in solution, the protein shifts the aquo-heme E(m)s more than the pK(a)s. Thus, the protein has a larger effective dielectric constant for the protonation reaction, showing that electron and proton transfers are coupled to different conformational changes that are captured in the MCCE analysis. The calculations reveal a breakdown in the classical continuum electrostatic analysis of pairwise interactions. Comparisons with DFT calculations show that Coulomb's law overestimates the large unfavorable interactions between the ferric water-heme and positively charged groups facing the heme plane by as much as 60%. If interactions with Cu(B) in cytochrome c oxidase and Arg 38 in horseradish peroxidase are not corrected, the pK(a) calculations are in error by as much as 6 pH units. With DFT corrected interactions calculated pK(a)s and E(m)s differ from measured values by less than 1 pH unit or 35 mV, respectively. The in situ aquo-heme pK(a) is important for the function of cytochrome c oxidase since it helps to control the stoichiometry of proton uptake coupled to electron transfer [Song, Michonova-Alexova, and Gunner (2006) Biochemistry 45, 7959-7975].

Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.

PubMed

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.

Soil compaction: Evaluation of stress transmission and resulting soil structure

NASA Astrophysics Data System (ADS)

Naveed, Muhammad; Schjønning, Per; Keller, Thomas; Lamande, Mathieu

2016-04-01

Accurate estimation of stress transmission and resultant deformation in soil profiles is a prerequisite for the development of predictive models and decision support tools for preventing soil compaction. Numerous studies have been carried out on the effects of soil compaction, whilst relatively few studies have focused on the cause (mode of stress transmission in the soil). We have coupled both cause and effects together in the present study by carrying out partially confined compression tests on (1) wet aggregates, (2) air dry aggregates, and (3) intact soils to quantify stress transmission and compaction-resulted soil structure at the same time. Stress transmission was quantified using both X-ray CT and Tactilus sensor mat, and soil-pore structure was quantified using X-ray CT. Our results imply that stress transmission through soil highly depends on the magnitude of applied load and aggregate strength. As soon as the applied load is lower than the aggregate strength, the mode of stress transmission is discrete as stresses were mainly transmitted through chain of aggregates. With increasing applied load soil aggregates start deforming that transformed heterogeneous soil into homogenous, as a result stress transmission mode was shifted from discrete towards more like a continuum. Continuum-like stress transmission mode was better simulated with Boussinesq (1885) model based on theory of elasticity compared to discrete. The soil-pore structure was greatly affected by increasing applied stresses. Total porosity was reduced 5-16% and macroporosity 50-85% at 620 kPa applied stress for the intact soils. Similarly, significant changes in the morphological indices of the macropore space were also observed with increasing applied stresses.

Elastic interaction of hydrogen atoms on graphene: A multiscale approach from first principles to continuum elasticity

NASA Astrophysics Data System (ADS)

Branicio, Paulo S.; Vastola, Guglielmo; Jhon, Mark H.; Sullivan, Michael B.; Shenoy, Vivek B.; Srolovitz, David J.

2016-10-01

The deformation of graphene due to the chemisorption of hydrogen atoms on its surface and the long-range elastic interaction between hydrogen atoms induced by these deformations are investigated using a multiscale approach based on first principles, empirical interactions, and continuum modeling. Focus is given to the intrinsic low-temperature structure and interactions. Therefore, all calculations are performed at T =0 , neglecting possible temperature or thermal fluctuation effects. Results from different methods agree well and consistently describe the local deformation of graphene on multiple length scales reaching 500 Å . The results indicate that the elastic interaction mediated by this deformation is significant and depends on the deformation of the graphene sheet both in and out of plane. Surprisingly, despite the isotropic elasticity of graphene, within the linear elastic regime, atoms elastically attract or repel each other depending on (i) the specific site they are chemisorbed; (ii) the relative position of the sites; (iii) and if they are on the same or on opposite surface sides. The interaction energy sign and power-law decay calculated from molecular statics agree well with theoretical predictions from linear elasticity theory, considering in-plane or out-of-plane deformations as a superposition or in a coupled nonlinear approach. Deviations on the exact power law between molecular statics and the linear elastic analysis are evidence of the importance of nonlinear effects on the elasticity of monolayer graphene. These results have implications for the understanding of the generation of clusters and regular formations of hydrogen and other chemisorbed atoms on graphene.

Evaluation of Multimedia Authoring Instruction Based in a Behaviorist-Cognitive-Constructivist Continuum.

ERIC Educational Resources Information Center

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)

Modification of Jupiter's Stratosphere Three Weeks After the 2009 Impact

NASA Technical Reports Server (NTRS)

Fast, Kelly E.; Kostiuk, Theodor; Livengood, Timothy A.; Hewagama, Tilak; Annen, John

2011-01-01

Infrared spectroscopy sensitive to thermal emission from Jupiter's stratosphere reveals effects persisting 23 days after the impact of a body in late July 2009. Measurements obtained on 2009 August II UT at the impact latitude of 56 S (planetocentric), using the Goddard Heterodyne Instrument for Planetary Wind and Composition mounted on the NASA Infrared Telescope Facility, reveal increased ethane abundance and the effects of aerosol opacity. An interval of reduced thermal continuum emission at 11. 744 lm is measured 60o-80 towards planetary east of the impact site, estimated to be at 3050 longitude (System Ill). Retrieved stratospheric ethane mole fraction in the near vicinity of the impact site is enhanced by up to -60% relative to quiescent regions at this latitude. Thermal continuum emission at the impact site, and somewhat west of it, is significantly enhanced in the same spectra that retrieve enhanced ethane mole fraction. Assuming that the enhanced continuum brightness near the impact site results from thermalized aerosol debris blocking contribution from the continuum formed in the upper troposphere and indicating the local temperature, then continuum emission by a haze layer can be approximated by an opaque surface inserted at the 45-60 mbar pressure level in the stratosphere in an unperturbed thermal profile, setting an upper limit on the pressure and therefore a lower limit on the altitude of the top of the impact debris at this time. The reduced continuum brightness east of the impact site can be modeled by an opaque surface near the cold tropopause, which is consistent with a lower altitude of ejecta/impactor-formed opacity or significantly lesser column density of opaque haze material. The physical extent of the observed region of reduced continuum implies a minimum average velocity of 21 m/s transporting material prograde (planetary east) from the impact.

Influence of electromechanical coupling on optical properties of InGaN quantum-dot based light-emitting diodes.

PubMed

Barettin, Daniele; Maur, Matthias Auf der; Carlo, Aldo di; Pecchia, Alessandro; Tsatsulnikov, Andrei F; Sakharov, Alexei V; Lundin, Wsevolod V; Nikolaev, Andrei E; Usov, Sergey O; Cherkashin, Nikolay; Hÿtch, Martin J; Karpov, Sergey Yu

2017-01-06

The impact of electromechanical coupling on optical properties of light-emitting diodes (LEDs) with InGaN/GaN quantum-dot (QD) active regions is studied by numerical simulations. The structure, i.e. the shape and the average In content of the QDs, has been directly derived from experimental data on out-of-plane strain distribution obtained from the geometric-phase analysis of a high-resolution transmission electron microscopy image of an LED structure grown by metalorganic vapor-phase epitaxy. Using continuum [Formula: see text] calculations, we have studied first the lateral and full electromechanical coupling between the QDs in the active region and its impact on the emission spectrum of a single QD located in the center of the region. Our simulations demonstrate the spectrum to be weakly affected by the coupling despite the strong common strain field induced in the QD active region. Then we analyzed the effect of vertical coupling between vertically stacked QDs as a function of the interdot distance. We have found that QCSE gives rise to a blue-shift of the overall emission spectrum when the interdot distance becomes small enough. Finally, we compared the theoretical spectrum obtained from simulation of the entire active region with an experimental electroluminescence (EL) spectrum. While the theoretical peak emission wavelength of the selected central QD corresponded well to that of the EL spectrum, the width of the latter one was determined by the scatter in the structures of various QDs located in the active region. Good agreement between the simulations and experiment achieved as a whole validates our model based on realistic structure of the QD active region and demonstrates advantages of the applied approach.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

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

Rutqvist, Jonny; Blanco Martin, Laura; Mukhopadhyay, Sumit

In this report, we present FY2014 progress by Lawrence Berkeley National Laboratory (LBNL) related to modeling of coupled thermal-hydrological-mechanical-chemical (THMC) processes in salt and their effect on brine migration at high temperatures. LBNL’s work on the modeling of coupled THMC processes in salt was initiated in FY2012, focusing on exploring and demonstrating the capabilities of an existing LBNL modeling tool (TOUGH-FLAC) for simulating temperature-driven coupled flow and geomechanical processes in salt. This work includes development related to, and implementation of, essential capabilities, as well as testing the model against relevant information and published experimental data related to the fate andmore » transport of water. we provide more details on the FY2014 work, first presenting updated tools and improvements made to the TOUGH-FLAC simulator, and the use of this updated tool in a new model simulation of long-term THM behavior within a generic repository in a salt formation. This is followed by the description of current benchmarking and validations efforts, including the TSDE experiment. We then present the current status in the development of constitutive relationships and the dual-continuum model for brine migration. We conclude with an outlook for FY2015, which will be much focused on model validation against field experiments and on the use of the model for the design studies related to a proposed heater experiment.« less

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

PubMed

Xiao, Li; Luo, Ray

2017-12-07

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

Exploring incomplete fusion fraction in 6,7Li induced nuclear reactions

NASA Astrophysics Data System (ADS)

Parkar, V. V.; Jha, V.; Kailas, S.

2017-11-01

We have included breakup effects explicitly to simultaneously calculate the measured cross-sections of the complete fusion, incomplete fusion, and total fusion for 6,7Li projectiles on various targets using the Continuum Discretized Coupled Channels method. The breakup absorption cross-sections obtained with different choices of short range imaginary potentials are utilized to evaluate the individual α-capture and d/t-capture cross-sections and compare with the measured data. It is interesting to note, while in case of 7Li projectile the cross-sections for triton-ICF/triton-capture is far more dominant than α-ICF/α-capture at all energies, similar behavior is not observed in case of 6Li projectile for the deuteron-ICF/deuteron-capture and α-ICF/α-capture. Both these observations are also corroborated by the experimental data for all the systems studied.

Failure prediction during backward flow forming of Ti6Al4V alloy

NASA Astrophysics Data System (ADS)

Singh, Abhishek Kumar; Narasimhan, K.; Singh, Ramesh

2018-05-01

The Flow forming process is a tube spinning process where the thickness of a tube is reduced with the help of spinning roller/s by keeping the internal diameter unchanged. A 3-D Finite element model for the flow-formability test has been developed by using Abaqus/explicit software. A coupled damage criterion based on continuum damage mechanics (CDM) has been studied in this research. The damage model is introduced by using FORTRAN based VUMAT subroutine which is developed through a stress integration algorithm. Further, the effect of reduction angle, friction coefficient, and coolant heat transfer coefficient on fracture has been studied. The results show that the formability improves with increase in reduction angle. Both, equivalent plastic strain and damage variable increases from inner to outer surface of flow formed tube.

Radial breathing mode of carbon nanotubes subjected to axial pressure

PubMed Central

2011-01-01

In this paper, a theoretical analysis of the radial breathing mode (RBM) of carbon nanotubes (CNTs) subjected to axial pressure is presented based on an elastic continuum model. Single-walled carbon nanotubes (SWCNTs) are described as an individual elastic shell and double-walled carbon nanotubes (DWCNTs) are considered to be two shells coupled through the van der Waals force. The effects of axial pressure, wave numbers and nanotube diameter on the RBM frequency are investigated in detail. The validity of these theoretical results is confirmed through the comparison of the experiment, calculation and simulation. Our results show that the RBM frequency is linearly dependent on the axial pressure and is affected by the wave numbers. We concluded that RBM frequency can be used to characterize the axial pressure acting on both ends of a CNT. PMID:21834961

The environmental effect on the radial breathing mode of carbon nanotubes. II. Shell model approximation for internally and externally adsorbed fluids

NASA Astrophysics Data System (ADS)

Longhurst, M. J.; Quirke, N.

2006-11-01

We have previously shown that the upshift in the radial breathing mode (RBM) of closed (or infinite) carbon nanotubes in solution is almost entirely due to coupling of the RBM with an adsorbed layer of fluid on the nanotube surface. The upshift can be modeled analytically by considering the adsorbed fluid as an infinitesimally thin shell, which interacts with the nanotube via a continuum Lennard-Jones potential. Here we extend the model to include internally as well as externally adsorbed waterlike molecules, and find that filling the nanotubes leads to an additional upshift of two to six wave numbers. We show that using molecular dynamics, the RBM can be accurately reproduced by replacing the fluid molecules with a mean field harmonic shell potential, greatly reducing simulation times.

Modeling and simulation of radiation from hypersonic flows with Monte Carlo methods

NASA Astrophysics Data System (ADS)

Sohn, Ilyoup

During extreme-Mach number reentry into Earth's atmosphere, spacecraft experience hypersonic non-equilibrium flow conditions that dissociate molecules and ionize atoms. Such situations occur behind a shock wave leading to high temperatures, which have an adverse effect on the thermal protection system and radar communications. Since the electronic energy levels of gaseous species are strongly excited for high Mach number conditions, the radiative contribution to the total heat load can be significant. In addition, radiative heat source within the shock layer may affect the internal energy distribution of dissociated and weakly ionized gas species and the number density of ablative species released from the surface of vehicles. Due to the radiation total heat load to the heat shield surface of the vehicle may be altered beyond mission tolerances. Therefore, in the design process of spacecrafts the effect of radiation must be considered and radiation analyses coupled with flow solvers have to be implemented to improve the reliability during the vehicle design stage. To perform the first stage for radiation analyses coupled with gas-dynamics, efficient databasing schemes for emission and absorption coefficients were developed to model radiation from hypersonic, non-equilibrium flows. For bound-bound transitions, spectral information including the line-center wavelength and assembled parameters for efficient calculations of emission and absorption coefficients are stored for typical air plasma species. Since the flow is non-equilibrium, a rate equation approach including both collisional and radiatively induced transitions was used to calculate the electronic state populations, assuming quasi-steady-state (QSS). The Voigt line shape function was assumed for modeling the line broadening effect. The accuracy and efficiency of the databasing scheme was examined by comparing results of the databasing scheme with those of NEQAIR for the Stardust flowfield. An accuracy of approximately 1 % was achieved with an efficiency about three times faster than the NEQAIR code. To perform accurate and efficient analyses of chemically reacting flowfield - radiation interactions, the direct simulation Monte Carlo (DSMC) and the photon Monte Carlo (PMC) radiative transport methods are used to simulate flowfield - radiation coupling from transitional to peak heating freestream conditions. The non-catalytic and fully catalytic surface conditions were modeled and good agreement of the stagnation-point convective heating between DSMC and continuum fluid dynamics (CFD) calculation under the assumption of fully catalytic surface was achieved. Stagnation-point radiative heating, however, was found to be very different. To simulate three-dimensional radiative transport, the finite-volume based PMC (FV-PMC) method was employed. DSMC - FV-PMC simulations with the goal of understanding the effect of radiation on the flow structure for different degrees of hypersonic non-equilibrium are presented. It is found that except for the highest altitudes, the coupling of radiation influences the flowfield, leading to a decrease in both heavy particle translational and internal temperatures and a decrease in the convective heat flux to the vehicle body. The DSMC - FV-PMC coupled simulations are compared with the previous coupled simulations and correlations obtained using continuum flow modeling and one-dimensional radiative transport. The modeling of radiative transport is further complicated by radiative transitions occurring during the excitation process of the same radiating gas species. This interaction affects the distribution of electronic state populations and, in turn, the radiative transport. The radiative transition rate in the excitation/de-excitation processes and the radiative transport equation (RTE) must be coupled simultaneously to account for non-local effects. The QSS model is presented to predict the electronic state populations of radiating gas species taking into account non-local radiation. The definition of the escape factor which is dependent on the incoming radiative intensity from over all directions is presented. The effect of the escape factor on the distribution of electronic state populations of the atomic N and O radiating species is examined in a highly non-equilibrium flow condition using DSMC and PMC methods and the corresponding change of the radiative heat flux due to the non-local radiation is also investigated.

Changes in the ultraviolet spectrum of EG Andromedae

NASA Technical Reports Server (NTRS)

Stencel, R. E.

1984-01-01

Ultraviolet observations of EG Andromedae, a symbiotic star, are reported which clearly show pronounced eclipse-like effects on the high-temperature far-UV continuum. Continuum and emission-line variations with phase are reported and related to synoptic hydrogen alpha data. System parameters are characterized.

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

NASA Astrophysics Data System (ADS)

Mahdavi, Arash

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

A continuum theory for multicomponent chromatography modeling.

PubMed

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

2016-05-13

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

Hybrid finite element and Brownian dynamics method for diffusion-controlled reactions.

PubMed

Bauler, Patricia; Huber, Gary A; McCammon, J Andrew

2012-04-28

Diffusion is often the rate determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. This paper proposes a new hybrid diffusion method that couples the strengths of each of these two methods. The method is derived for a general multidimensional system, and is presented using a basic test case for 1D linear and radially symmetric diffusion systems.

Intracellular Fluid Mechanics: Coupling Cytoplasmic Flow with Active Cytoskeletal Gel

NASA Astrophysics Data System (ADS)

Mogilner, Alex; Manhart, Angelika

2018-01-01

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

Coupling of lipid membrane elasticity and in-plane dynamics

NASA Astrophysics Data System (ADS)

Tsang, Kuan-Yu; Lai, Yei-Chen; Chiang, Yun-Wei; Chen, Yi-Fan

2017-07-01

Biomembranes exhibit liquid and solid features concomitantly with their in-plane fluidity and elasticity tightly regulated by cells. Here, we present experimental evidence supporting the existence of the dynamics-elasticity correlations for lipid membranes and propose a mechanism involving molecular packing densities to explain them. This paper thereby unifies, at the molecular level, the aspects of the continuum mechanics long used to model the two membrane features. This ultimately may elucidate the universal physical principles governing the cellular phenomena involving biomembranes.

Elastic scattering and total reaction cross section of {sup 6}He+{sup 120}Sn

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

Faria, P. N. de; Lichtenthaeler, R.; Pires, K. C. C.

The elastic scattering of {sup 6}He on {sup 120}Sn has been measured at four energies above the Coulomb barrier using the {sup 6}He beam produced at the RIBRAS (Radioactive Ion Beams in Brasil) facility. The elastic angular distributions have been analyzed with the optical model and three- and four-body continuum-discretized coupled-channels calculations. The total reaction cross sections have been derived and compared with other systems of similar masses.

Notes on Piezoelectricity

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

Redondo, Antonio

These notes provide a pedagogical discussion of the physics of piezoelectricity. The exposition starts with a brief analysis of the classical (continuum) theory of piezoelectric phenomena in solids. The main subject of the notes is, however, a quantum mechanical analysis. We first derive the Frohlich Hamiltonian as part of the description of the electron-phonon interaction. The results of this analysis are then employed to derive the equations of piezoelectricity. A couple of examples with the zinc blende and and wurtzite structures are presented at the end

Viscothermal Coupling Effects on Sound Attenuation in Concentrated Colloidal Dispersions.

NASA Astrophysics Data System (ADS)

Han, Wei

1995-11-01

This thesis describes a Unified Coupled Phase Continuum (UCPC) model to analyze sound propagation through aerosols, emulsions and suspensions in terms of frequency dependent attenuation coefficient and sound speed. Expressions for the viscous and thermal coupling coefficients explicitly account for the effects of particle size, shape factor, orientation as well as concentration and the sound frequency. The UCPC model also takes into account the intrinsic acoustic absorption within the fluid medium due to its viscosity and heat conductivity. The effective complex wave number as a function of frequency is derived. A frequency- and concentration-dependent complex Nusselt number for the interfacial thermal coupling coefficient is derived using an approximate similarity between the 'viscous skin drag' and 'heat conduction flux' associated with the discontinuous suspended phase, on the basis of a cell model. The theoretical predictions of attenuation spectra provide satisfactory agreement with reported experimental data on two concentrated suspensions (polystyrene latex and kaolin pigment), two concentrated emulsions (toluene -in-water, n-hexadecane-in-water), and two aerosols (oleic acid droplets-in-nitrogen, alumina-in-air), covering a wide range of relative magnitudes (from 10^ {-3} to 10^{3}) of thermal versus viscous contributions, for dispersed phase volume fractions as high as 50%. The relative differences between the additive result of separate viscous and thermal loss estimates and combined viscothermal absorption results are also presented. Effects of particle shape on viscous attenuation of sound in concentrated suspensions of non-spherical clay particles are studied. Attenuation spectra for 18 frequencies from 3 to 100 MHz are measured and analyzed for eleven kaolin clay slurries with solid concentrations ranging from 0.6% to 35% (w/w). A modified viscous drag coefficient that considers frequency, concentration, particle size, shape and orientation of spheroids, is developed and applied to estimate the viscous attenuation coefficients. With incorporation of particle size and shape distributions (PSSD), predictions agree quantitatively with observed attenuation coefficients. The effects of particle aspect ratio and orientation become more evident as particle concentrations and frequencies are increased. The UCPC model combined with the ultrasonic spectroscopy techniques can provide for theoretical and experimental frameworks in characterization of concentrated colloidal dispersions.

Discriminative Power of Arterial Spin Labeling Magnetic Resonance Imaging and 18F-Fluorodeoxyglucose Positron Emission Tomography Changes for Amyloid-β-Positive Subjects in the Alzheimer's Disease Continuum.

PubMed

Tosun, Duygu; Schuff, Norbert; Jagust, William; Weiner, Michael W

2016-01-01

Recent studies have demonstrated that arterial spin labeling magnetic resonance imaging (ASL-MRI) and fluorodeoxyglucose positron emission tomography (FDG-PET) identify similar regional abnormalities and have comparable diagnostic accuracy in Alzheimer's disease (AD). The agreement between these modalities in the AD continuum, which is an important concept for early detection and disease monitoring, is yet unclear. We aimed to assess the ability of the cerebral blood flow (CBF) measures from ASL-MRI and cerebral metabolic rate for glucose (CMRgl) measures from FDG-PET to distinguish amyloid-β-positive (Aβ+) subjects in the AD continuum from healthy controls. The study included asymptomatic, cognitively normal (CN) controls and patients with early mild cognitive impairment (MCI), late MCI, and AD, all with significant levels of cortical Aβ based on their florbetapir PET scans to restrict the study to patients truly in the AD continuum. The discrimination power of each modality was based on the whole-brain patterns of CBF and CMRgl changes identified by partial least squares logistic regression, a multivariate analysis technique. While CBF changes in the posterior inferior aspects of the brain and a pattern of CMRgl changes in the superior aspects of the brain including frontal and parietal regions best discriminated the Aβ+ subjects in the early disease stages from the Aβ- CN subjects, there was a greater agreement in the whole-brain patterns of CBF and CMRgl changes that best discriminated the Aβ+ subjects from the Aβ- CN subjects in the later disease stages. Despite the differences in the whole-brain patterns of CBF and CMRgl changes, the discriminative powers of both modalities were similar with statistically nonsignificant performance differences in sensitivity and specificity. The results comparing measurements of CBF to CMRgl add to previous reports that MRI-measured CBF has a similar diagnostic ability to detect AD as has FDG-PET. Our findings that CBF and CMRgl changes occur in different brain regions in Aβ+ subjects across the AD continuum compared with Aβ- CN subjects may be the result of methodological differences. Alternatively, these findings may signal alterations in neurovascular coupling which alter relationships between brain perfusion and glucose metabolism in the AD continuum. © 2015 S. Karger AG, Basel.

Spectroscopic characteristics of H α /OI atomic lines generated by nanosecond pulsed corona-like discharge in deionized water

NASA Astrophysics Data System (ADS)

Pongrác, Branislav; Šimek, Milan; Člupek, Martin; Babický, Václav; Lukeš, Petr

2018-03-01

Basic emission fingerprints of nanosecond discharges produced in deionized water by fast rise-time positive high-voltage pulses (duration of 6 ns and amplitude of  +100 kV) in a point-to-plane electrode geometry were investigated by means of time-resolved intensified charge-coupled device (ICCD) spectroscopy. Time-resolved emission spectra were measured via ICCD kinetic series during the discharge ignition and later phases over the 350-850 nm spectral range with fixed, either 3 ns or 30 ns, acquisition time and with 3 ns or 30 ns time resolution, respectively. The luminous phase of the initial discharge expansion and its subsequent collapse was characterized by a broadband vis-NIR continuum emission evolving during the first few nanoseconds which shifted more toward the UV with further increase of time. After ~30 ns from the discharge onset, the continuum gradually disappeared followed by the emission of H α and OI atomic lines. The electron densities calculated from the H α profile fit were estimated to be of the order of 1018-1019 cm-3. It is unknown if the H α and OI atomic lines are generated even in earlier times (before ~30 ns) because such signals were not detectable due to the superposition with the strong continuum. However, subsequent events caused by the reflected HV pulses were observed to have significant effects on the emission spectra profiles of the nanosecond discharge. By varying the time delay of the reflected pulse from 45 to 90 ns after the primary pulse, the intensities of the H α /OI atomic lines in the emission spectra of the secondary discharges were clearly visible and their intensities were greater with shorter time delay between primary and reflected pulses. These results indicate that the discharges generated due to the reflected pulses were very likely generated in the non-relaxed environment.

Adaptive Multiscale Modeling of Geochemical Impacts on Fracture Evolution

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

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

NASA Technical Reports Server (NTRS)

Bicay, M. D.; Helou, G.

1990-01-01

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

Laser pulse control of ultrafast heterogeneous electron transfer: a computational study.

PubMed

Wang, Luxia; May, Volkhard

2004-10-22

Laser pulse control of the photoinduced 90 fs charge injection from perylene into the conduction band of TiO2 is studied theoretically. The approach accounts for the electronic-ground state of the dye, the first excited state, the ionized state formed after charge injection, and the continuum of the electronic states in the conduction band, all defined vs a single reaction coordinate. To address different control tasks optimal control theory is combined with a full quantum dynamical description of the electron-vibrational motion accompanying the charge injection process. First it is proved in which way the charge injection time can be changed by tailored laser pulses. In a second step a pump-dump scheme from the perylene ground state to the first excited electronic state and back to the ground state is discussed. Because of the strong coupling of the excited perylene state to the band continuum of TiO2 this control task is more suited to an experimental test than the direct control of the charge injection.

Dynamics in the solar chromosphere as a function of the magnetic field topology

NASA Astrophysics Data System (ADS)

Karlsen, N.; Carlsson, M.

2002-06-01

We have looked at the coupling between the magnetic field and chromospheric dynamics. Observations with the SUMER spectrograph of the continuum radiation at 1319 Å have been correlated with simultaneous MDI magnetograms and dopplergrams in high resolution mode. We have used 7 different observing runs for our analysis, all from 1996. The absolute value of the magnetic field crossing the SUMER slit lies in the range 0-100 gauss. We observe a correlation between continuum intensity and magnetic field strength all the way to the sensitivity limit of MDI (about 2 G as 3σ in the mean value). Relative intensity fluctuations at frequencies corresponding to propagating acoustic waves (>4.5 mHz) have smaller amplitudes with increasing radiation temperature (or magnetic field strength). The absolute intensity fluctuations show an increase with increasing radiation temperature. These findings are consistent with a picture where a basic intensity level is set by a magnetic heating process even in the darkest internetwork areas with superimposed intensity variations caused by acoustic waves.

A musculo-mechanical model of esophageal transport based on an immersed boundary-finite element approach

NASA Astrophysics Data System (ADS)

Kou, Wenjun; Griffith, Boyce E.; Pandolfino, John E.; Kahrilas, Peter J.; Patankar, Neelesh A.

2015-11-01

This work extends a fiber-based immersed boundary (IB) model of esophageal transport by incorporating a continuum model of the deformable esophageal wall. The continuum-based esophagus model adopts finite element approach that is capable of describing more complex and realistic material properties and geometries. The leakage from mismatch between Lagrangian and Eulerian meshes resulting from large deformations of the esophageal wall is avoided by careful choice of interaction points. The esophagus model, which is described as a multi-layered, fiber-reinforced nonlinear elastic material, is coupled to bolus and muscle-activation models using the IB approach to form the esophageal transport model. Cases of esophageal transport with different esophagus models are studied. Results on the transport characteristics, including pressure field and esophageal wall kinematics and stress, are analyzed and compared. Support from NIH grant R01 DK56033 and R01 DK079902 is gratefully acknowledged. BEG is supported by NSF award ACI 1460334.

Biocybrid systems and the re-engineering of life

NASA Astrophysics Data System (ADS)

Domingues, Diana; Ferreira da Rocha, Adson; Hamdan, Camila; Augusto, Leci; Miosso, Cristiano Jacques

2011-03-01

The reengineering of life expanded by perceptual experiences in the sense of presence in Virtual Reality and Augmented Reality is the theme of our investigation in collaborative practices confirming the artistś creativity close to the inventivity of scientists and mutual capacity for the generation of biocybrid systems. We consider the enactive bodily interfaces for human existence being co-located in the continuum and symbiotic zone between body and flesh - cyberspace and data - and the hybrid properties of physical world. That continuum generates a biocybrid zone (Bio+cyber+hybrid) and the life is reinvented. Results reaffirm the creative reality of coupled body and mutual influences with environment information, enhancing James Gibson's ecological perception theory. The ecosystem life in its dynamical relations between human, animal, plants, landscapes, urban life and objects, bring questions and challenges for artworks and the reengineering of life discussed in our artworks in technoscience. Finally, we describe an implementation in which the immersion experience is enhanced by the datavisualization of biological audio signals and by using wearable miniaturized devices for biofeedback.

Continuum-based DFN-consistent numerical framework for the simulation of oxygen infiltration into fractured crystalline rocks

NASA Astrophysics Data System (ADS)

Trinchero, Paolo; Puigdomenech, Ignasi; Molinero, Jorge; Ebrahimi, Hedieh; Gylling, Björn; Svensson, Urban; Bosbach, Dirk; Deissmann, Guido

2017-05-01

We present an enhanced continuum-based approach for the modelling of groundwater flow coupled with reactive transport in crystalline fractured rocks. In the proposed formulation, flow, transport and geochemical parameters are represented onto a numerical grid using Discrete Fracture Network (DFN) derived parameters. The geochemical reactions are further constrained by field observations of mineral distribution. To illustrate how the approach can be used to include physical and geochemical complexities into reactive transport calculations, we have analysed the potential ingress of oxygenated glacial-meltwater in a heterogeneous fractured rock using the Forsmark site (Sweden) as an example. The results of high-performance reactive transport calculations show that, after a quick oxygen penetration, steady state conditions are attained where abiotic reactions (i.e. the dissolution of chlorite and the homogeneous oxidation of aqueous iron(II) ions) counterbalance advective oxygen fluxes. The results show that most of the chlorite becomes depleted in the highly conductive deformation zones where higher mineral surface areas are available for reactions.

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

Lin, Shi-Zeng

We derive the skyrmion dynamics in response to a weak external drive, taking all the magnon modes into account. A skyrmion has rotational symmetry, and the magnon modes can be characterized by an angular momentum. For a weak distortion of a skyrmion, only the magnon modes with an angular momentum | m | = 1 govern the dynamics of skyrmion topological center. We also determine that the skyrmion inertia comes by way of the magnon modes in the continuum spectrum. For a skyrmion driven by a magnetic field gradient or by a spin transfer torque generated by a current, themore » dynamical response is practically instantaneous. This justifies the rigid skyrmion approximation used in Thiele's collective coordinate approach. For a skyrmion driven by a spin Hall torque, the torque couples to the skyrmion motion through the magnons in the continuum and damping; therefore the skyrmion dynamics shows sizable inertia in this case. The trajectory of a skyrmion is an ellipse for an ac drive of spin Hall torque.« less

The negative ions emission in nitrogen

NASA Technical Reports Server (NTRS)

Soon, W. H.; Kunc, J. A.

1991-01-01

The contribution of negative atomic ions to continuum radiation in nitrogen plasma is discussed. It is shown that both unstable N(-)(3P) and metastable N(-)(1D) ions have a significant effect on the total production of the continuum radiation at electron temperatures below 12,000 K.

Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations.

PubMed

Di Staso, G; Clercx, H J H; Succi, S; Toschi, F

2016-11-13

Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

Perceptions of Primary Care-Based Breastfeeding Promotion Interventions: Qualitative Analysis of Randomized Controlled Trial Participant Interviews

PubMed Central

Bonuck, Karen; Barnett, Josephine; Lischewski-Goel, Jennifer

2012-01-01

Abstract Objective This study examined women's perceptions and reported effects of routine, primary care-based interventions to increase breastfeeding. Subjects and Methods A subsample (n=67) of participants in randomized controlled trials (RCTs) completed semistructured exit interviews at 6 months postpartum. RCT arms included the following: (a) routine pre-/postnatal lactation consultant (LC) support (LC group); (b) electronic prompts (EP) guiding providers to discuss breastfeeding during prenatal care visits (EP group); (c) a combined intervention (LC+EP group); and (d) controls. Interview transcripts were coded and analyzed in MAX.qda. Results Key findings included the following: (1) Brief, non-directive assessment of feeding via postpartum interviews focused attention upon feeding practices. When coupled with breastfeeding promotion interventions, interviews promoted breastfeeding. (2) The EP and LC interventions were complementary: EPs influenced initiation, while LCs helped overcome barriers and sustain breastfeeding. (3) Prenatal intent to feed both breastmilk and formula was associated with the greatest receptivity to study messages. Conclusions Findings underscore the need for interventions across the continuum of care. Trained LCs in prenatal/postpartum settings and prenatal care providers play important complementary roles that, when coupled with brief telephone feeding assessments, may improve breastfeeding rates. PMID:22621223

Nonlinear motion of cantilevered SWNT and Its Meaning to Phonon Dynamics

NASA Astrophysics Data System (ADS)

Koh, Heeyuen; Cannon, James; Chiashi, Shohei; Shiomi, Junichiro; Maruyama, Shigeo

2013-03-01

Based on the finding that the lowest frequency mode of cantilevered SWNT is described by the continuum beam theory in frequency domain, we considered its effect of the symmetric structure for the coupling of orthogonal transverse modes to explain the nonlinear motion of free thermal vibration. This nonlinear motion calculated by our molecular dynamics simulation, once regarded as noise, is observed to have the periodic order with duffing and beating, which is dependent on aspect ratio and temperature. It could be dictated by the governing equation from the Green Lagrangian strain tensor. The nonlinear beam equation from strain tensor described the motion well for various models which has different aspect ratio in molecular dynamics simulation. Since this motion is nothing but the interaction between 2nd mode of radial, tangential mode and 1st longitudinal mode, it was found that Green Lagrangian strain tensor is capable to deal such coupling. The free thermal motion of suspended SWNT is also considered without temperature gradient. The Q factor measured by this theoretical analysis will be discussed. Part of this work was financially supported by Grant-in-Aid for Scientific Research (19054003 and 22226006), and Global COE Program 'Global Center for Excellence for Mechanical Systems Innovation'

Perceptions of primary care-based breastfeeding promotion interventions: qualitative analysis of randomized controlled trial participant interviews.

PubMed

Andaya, Elise; Bonuck, Karen; Barnett, Josephine; Lischewski-Goel, Jennifer

2012-12-01

This study examined women's perceptions and reported effects of routine, primary care-based interventions to increase breastfeeding. A subsample (n=67) of participants in randomized controlled trials (RCTs) completed semistructured exit interviews at 6 months postpartum. RCT arms included the following: (a) routine pre-/postnatal lactation consultant (LC) support (LC group); (b) electronic prompts (EP) guiding providers to discuss breastfeeding during prenatal care visits (EP group); (c) a combined intervention (LC+EP group); and (d) controls. Interview transcripts were coded and analyzed in MAX.qda. Key findings included the following: (1) Brief, non-directive assessment of feeding via postpartum interviews focused attention upon feeding practices. When coupled with breastfeeding promotion interventions, interviews promoted breastfeeding. (2) The EP and LC interventions were complementary: EPs influenced initiation, while LCs helped overcome barriers and sustain breastfeeding. (3) Prenatal intent to feed both breastmilk and formula was associated with the greatest receptivity to study messages. Findings underscore the need for interventions across the continuum of care. Trained LCs in prenatal/postpartum settings and prenatal care providers play important complementary roles that, when coupled with brief telephone feeding assessments, may improve breastfeeding rates.

Application of relativistic distorted-wave method to electron-impact excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas

NASA Astrophysics Data System (ADS)

Chen, Zhanbin

2018-05-01

The process of excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas by electron impact is studied, together with the subsequent radiative decay. For the target structure, the calculation is performed using the multiconfiguration Dirac-Hartree-Fock method incorporating the Debye-Hückel potential for the electron-nucleus interaction. Fine-structure levels of the 1s22p and 1s2s2p configurations and the transition properties among these levels are presented over a wide range of screening parameters. For the collision dynamics, the distorted-wave method in the relativistic frame is adopted to include the effect of plasma background, in which the interparticle interactions in the system are described by screened interactions of the Debye-Hückel type. The continuum wave function of the projectile electron is obtained by solving the modified Dirac equations. The influence of plasma strength on the cross section, the linear polarization, and the angular distribution of x-ray photon emission are investigated in detail. Comparison of the present results with experimental data and other theoretical predictions, when available, is made.

Enzyme localization, crowding, and buffers collectively modulate diffusion-influenced signal transduction: Insights from continuum diffusion modeling

PubMed Central

Kekenes-Huskey, Peter M.; Eun, Changsun; McCammon, J. A.

2015-01-01

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. PMID:26342355

Thermodynamic Analysis of Chemically Reacting Mixtures-Comparison of First and Second Order Models.

PubMed

Pekař, Miloslav

2018-01-01

Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight into the thermodynamic consistency of rate equations and relationships between chemical thermodynamic and kinetics. It is shown that the thermodynamic constraints on the so-called proper rate coefficient are usually simple sign restrictions consistent with the supposed reaction directions. Constraints on the so-called coupling rate coefficients are more complex and weaker. This means more freedom in kinetic coupling between reaction steps in a scheme, i.e., in the kinetic effects of other reactions on the rate of some reaction in a reacting system. When compared with traditional mass-action rate equations, the method allows a reduction in the number of traditional rate constants to be evaluated from data, i.e., a reduction in the dimensionality of the parameter estimation problem. This is due to identifying relationships between mass-action rate constants (relationships which also include thermodynamic equilibrium constants) which have so far been unknown.