Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.

PubMed

Lemkul, Justin A; Roux, Benoît; van der Spoel, David; MacKerell, Alexander D

2015-07-15

Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straightforward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, which are auxiliary, charge-carrying particles bonded to the cores of atoms in the system. The additional degrees of freedom make these simulations more computationally expensive relative to simulations using traditional fixed-charge (additive) force fields. Thus, efficient tools are needed for conducting these simulations. Here, we present the implementation of highly scalable algorithms in the GROMACS simulation package that allow for the simulation of polarizable systems using extended Lagrangian dynamics with a dual Nosé-Hoover thermostat as well as simulations using a full self-consistent field treatment of polarization. The performance of systems of varying size is evaluated, showing that the present code parallelizes efficiently and is the fastest implementation of the extended Lagrangian methods currently available for simulations using the Drude polarizable force field. © 2015 Wiley Periodicals, Inc.

Fluid Dynamics Lagrangian Simulation Model

NASA Astrophysics Data System (ADS)

Hyman, Ellis

1994-02-01

The work performed by Science Applications International Corporation (SAIC) on this contract, Fluid Dynamics Lagrangian Simulation Model, Contract Number N00014-89-C-2106, SAIC Project Number 01-0157-03-0768, focused on a number of research topics in fluid dynamics. The work was in support of the programs of NRL's Laboratory for Computational Physics and Fluid Dynamics and covered the period from 10 September 1989 to 9 December 1993. In the following sections, we describe each of the efforts and the results obtained. Much of the research work has resulted in journal publications. These are included in Appendices of this report for which the reader is referred for complete details.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

NASA Astrophysics Data System (ADS)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

A Lagrangian dynamic subgrid-scale model turbulence

NASA Technical Reports Server (NTRS)

Meneveau, C.; Lund, T. S.; Cabot, W.

1994-01-01

A new formulation of the dynamic subgrid-scale model is tested in which the error associated with the Germano identity is minimized over flow pathlines rather than over directions of statistical homogeneity. This procedure allows the application of the dynamic model with averaging to flows in complex geometries that do not possess homogeneous directions. The characteristic Lagrangian time scale over which the averaging is performed is chosen such that the model is purely dissipative, guaranteeing numerical stability when coupled with the Smagorinsky model. The formulation is tested successfully in forced and decaying isotropic turbulence and in fully developed and transitional channel flow. In homogeneous flows, the results are similar to those of the volume-averaged dynamic model, while in channel flow, the predictions are superior to those of the plane-averaged dynamic model. The relationship between the averaged terms in the model and vortical structures (worms) that appear in the LES is investigated. Computational overhead is kept small (about 10 percent above the CPU requirements of the volume or plane-averaged dynamic model) by using an approximate scheme to advance the Lagrangian tracking through first-order Euler time integration and linear interpolation in space.

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

DOE PAGES

Niklasson, Anders M. N.; Cawkwell, Marc J.

2014-10-29

Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are derived directly from the extended Lagrangian under the condition of an adiabatic separation between the nuclear and the electronic degrees of freedom. We show how this separation is automatically fulfilled and system independent. The generalized equations of motion require only one diagonalization per time step and are applicable to a broader range of materials with improved accuracy and stability compared to previous formulations.

Lagrangian ocean analysis: Fundamentals and practices

DOE PAGES

van Sebille, Erik; Griffies, Stephen M.; Abernathey, Ryan; ...

2017-11-24

Lagrangian analysis is a powerful way to analyse the output of ocean circulation models and other ocean velocity data such as from altimetry. In the Lagrangian approach, large sets of virtual particles are integrated within the three-dimensional, time-evolving velocity fields. A variety of tools and methods for this purpose have emerged, over several decades. Here, we review the state of the art in the field of Lagrangian analysis of ocean velocity data, starting from a fundamental kinematic framework and with a focus on large-scale open ocean applications. Beyond the use of explicit velocity fields, we consider the influence of unresolvedmore » physics and dynamics on particle trajectories. We comprehensively list and discuss the tools currently available for tracking virtual particles. We then showcase some of the innovative applications of trajectory data, and conclude with some open questions and an outlook. Our overall goal of this review paper is to reconcile some of the different techniques and methods in Lagrangian ocean analysis, while recognising the rich diversity of codes that have and continue to emerge, and the challenges of the coming age of petascale computing.« less

Lagrangian ocean analysis: Fundamentals and practices

NASA Astrophysics Data System (ADS)

van Sebille, Erik; Griffies, Stephen M.; Abernathey, Ryan; Adams, Thomas P.; Berloff, Pavel; Biastoch, Arne; Blanke, Bruno; Chassignet, Eric P.; Cheng, Yu; Cotter, Colin J.; Deleersnijder, Eric; Döös, Kristofer; Drake, Henri F.; Drijfhout, Sybren; Gary, Stefan F.; Heemink, Arnold W.; Kjellsson, Joakim; Koszalka, Inga Monika; Lange, Michael; Lique, Camille; MacGilchrist, Graeme A.; Marsh, Robert; Mayorga Adame, C. Gabriela; McAdam, Ronan; Nencioli, Francesco; Paris, Claire B.; Piggott, Matthew D.; Polton, Jeff A.; Rühs, Siren; Shah, Syed H. A. M.; Thomas, Matthew D.; Wang, Jinbo; Wolfram, Phillip J.; Zanna, Laure; Zika, Jan D.

2018-01-01

Lagrangian analysis is a powerful way to analyse the output of ocean circulation models and other ocean velocity data such as from altimetry. In the Lagrangian approach, large sets of virtual particles are integrated within the three-dimensional, time-evolving velocity fields. Over several decades, a variety of tools and methods for this purpose have emerged. Here, we review the state of the art in the field of Lagrangian analysis of ocean velocity data, starting from a fundamental kinematic framework and with a focus on large-scale open ocean applications. Beyond the use of explicit velocity fields, we consider the influence of unresolved physics and dynamics on particle trajectories. We comprehensively list and discuss the tools currently available for tracking virtual particles. We then showcase some of the innovative applications of trajectory data, and conclude with some open questions and an outlook. The overall goal of this review paper is to reconcile some of the different techniques and methods in Lagrangian ocean analysis, while recognising the rich diversity of codes that have and continue to emerge, and the challenges of the coming age of petascale computing.

Lagrangian ocean analysis: Fundamentals and practices

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

van Sebille, Erik; Griffies, Stephen M.; Abernathey, Ryan

Lagrangian analysis is a powerful way to analyse the output of ocean circulation models and other ocean velocity data such as from altimetry. In the Lagrangian approach, large sets of virtual particles are integrated within the three-dimensional, time-evolving velocity fields. A variety of tools and methods for this purpose have emerged, over several decades. Here, we review the state of the art in the field of Lagrangian analysis of ocean velocity data, starting from a fundamental kinematic framework and with a focus on large-scale open ocean applications. Beyond the use of explicit velocity fields, we consider the influence of unresolvedmore » physics and dynamics on particle trajectories. We comprehensively list and discuss the tools currently available for tracking virtual particles. We then showcase some of the innovative applications of trajectory data, and conclude with some open questions and an outlook. Our overall goal of this review paper is to reconcile some of the different techniques and methods in Lagrangian ocean analysis, while recognising the rich diversity of codes that have and continue to emerge, and the challenges of the coming age of petascale computing.« less

Learn the Lagrangian: A Vector-Valued RKHS Approach to Identifying Lagrangian Systems.

PubMed

Cheng, Ching-An; Huang, Han-Pang

2016-12-01

We study the modeling of Lagrangian systems with multiple degrees of freedom. Based on system dynamics, canonical parametric models require ad hoc derivations and sometimes simplification for a computable solution; on the other hand, due to the lack of prior knowledge in the system's structure, modern nonparametric models in machine learning face the curse of dimensionality, especially in learning large systems. In this paper, we bridge this gap by unifying the theories of Lagrangian systems and vector-valued reproducing kernel Hilbert space. We reformulate Lagrangian systems with kernels that embed the governing Euler-Lagrange equation-the Lagrangian kernels-and show that these kernels span a subspace capturing the Lagrangian's projection as inverse dynamics. By such property, our model uses only inputs and outputs as in machine learning and inherits the structured form as in system dynamics, thereby removing the need for the mundane derivations for new systems as well as the generalization problem in learning from scratches. In effect, it learns the system's Lagrangian, a simpler task than directly learning the dynamics. To demonstrate, we applied the proposed kernel to identify the robot inverse dynamics in simulations and experiments. Our results present a competitive novel approach to identifying Lagrangian systems, despite using only inputs and outputs.

Lagrangian-Hamiltonian unified formalism for autonomous higher order dynamical systems

NASA Astrophysics Data System (ADS)

Prieto-Martínez, Pedro Daniel; Román-Roy, Narciso

2011-09-01

The Lagrangian-Hamiltonian unified formalism of Skinner and Rusk was originally stated for autonomous dynamical systems in classical mechanics. It has been generalized for non-autonomous first-order mechanical systems, as well as for first-order and higher order field theories. However, a complete generalization to higher order mechanical systems is yet to be described. In this work, after reviewing the natural geometrical setting and the Lagrangian and Hamiltonian formalisms for higher order autonomous mechanical systems, we develop a complete generalization of the Lagrangian-Hamiltonian unified formalism for these kinds of systems, and we use it to analyze some physical models from this new point of view.

Vorticity and symplecticity in multi-symplectic, Lagrangian gas dynamics

NASA Astrophysics Data System (ADS)

Webb, G. M.; Anco, S. C.

2016-02-01

The Lagrangian, multi-dimensional, ideal, compressible gas dynamic equations are written in a multi-symplectic form, in which the Lagrangian fluid labels, m i (the Lagrangian mass coordinates) and time t are the independent variables, and in which the Eulerian position of the fluid element {x}={x}({m},t) and the entropy S=S({m},t) are the dependent variables. Constraints in the variational principle are incorporated by means of Lagrange multipliers. The constraints are: the entropy advection equation S t = 0, the Lagrangian map equation {{x}}t={u} where {u} is the fluid velocity, and the mass continuity equation which has the form J=τ where J={det}({x}{ij}) is the Jacobian of the Lagrangian map in which {x}{ij}=\\partial {x}i/\\partial {m}j and τ =1/ρ is the specific volume of the gas. The internal energy per unit volume of the gas \\varepsilon =\\varepsilon (ρ ,S) corresponds to a non-barotropic gas. The Lagrangian is used to define multi-momenta, and to develop de Donder-Weyl Hamiltonian equations. The de Donder-Weyl equations are cast in a multi-symplectic form. The pullback conservation laws and the symplecticity conservation laws are obtained. One class of symplecticity conservation laws give rise to vorticity and potential vorticity type conservation laws, and another class of symplecticity laws are related to derivatives of the Lagrangian energy conservation law with respect to the Lagrangian mass coordinates m i . We show that the vorticity-symplecticity laws can be derived by a Lie dragging method, and also by using Noether’s second theorem and a fluid relabelling symmetry which is a divergence symmetry of the action. We obtain the Cartan-Poincaré form describing the equations and we discuss a set of differential forms representing the equation system.

Isogeometric Collocation for Elastostatics and Explicit Dynamics

DTIC Science & Technology

2012-01-25

ICES REPORT 12-07 January 2012 Isogeometric collocation for elastostatics and explicit dynamics by F. Auricchio, L. Beirao da Veiga , T.J.R. Hughes, A...Auricchio, L. Beirao da Veiga , T.J.R. Hughes, A. Reali, G. Sangalli, Isogeometric collocation for elastostatics and explicit dynamics, ICES REPORT 12-07...Isogeometric collocation for elastostatics and explicit dynamics F. Auricchio a,c, L. Beirão da Veiga b,c, T.J.R. Hughes d, A. Reali a,c,∗, G

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

PubMed

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

S-Lagrangian dynamics of many-body systems and behavior of social groups: Dominance and hierarchy formation

NASA Astrophysics Data System (ADS)

Sandler, U.

2017-11-01

In this paper, we extend our generalized Lagrangian dynamics (i.e., S-Lagrangian dynamics, which can be applied equally to physical and non-physical systems as per Sandler (2014)) to many-body systems. Unlike common Lagrangian dynamics, this is not a trivial task. For many-body systems with S-dependent Lagrangians, the Lagrangian and the corresponding Hamiltonian or energy become vector functions, conjugated momenta become second-order tensors, and the system inevitably develops a hierarchical structure, even if all bodies initially have similar status and Lagrangians. As an application of our theory, we consider dominance and hierarchy formation, which is present in almost all communities of living species. As a biological basis for this application, we assume that the primary motivation of a groups activity is to attempt to cope with stress arising as pressure from the environment and from intrinsic unmet needs of individuals. It has been shown that the S-Lagrangian approach to a group's evolution naturally leads to formation of linear or despotic dominance hierarchies, depending on differences between individuals in coping with stress. That is, individuals that cope more readily with stress take leadership roles during the evolution. Experimental results in animal groups which support our assumption and findings are considered.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE PAGES

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

2015-06-26

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Stochastic partial differential fluid equations as a diffusive limit of deterministic Lagrangian multi-time dynamics.

PubMed

Cotter, C J; Gottwald, G A; Holm, D D

2017-09-01

In Holm (Holm 2015 Proc. R. Soc. A 471 , 20140963. (doi:10.1098/rspa.2014.0963)), stochastic fluid equations were derived by employing a variational principle with an assumed stochastic Lagrangian particle dynamics. Here we show that the same stochastic Lagrangian dynamics naturally arises in a multi-scale decomposition of the deterministic Lagrangian flow map into a slow large-scale mean and a rapidly fluctuating small-scale map. We employ homogenization theory to derive effective slow stochastic particle dynamics for the resolved mean part, thereby obtaining stochastic fluid partial equations in the Eulerian formulation. To justify the application of rigorous homogenization theory, we assume mildly chaotic fast small-scale dynamics, as well as a centring condition. The latter requires that the mean of the fluctuating deviations is small, when pulled back to the mean flow.

Lagrangian coherent structures separate dynamically distinct regions in fluid flows.

PubMed

Kelley, Douglas H; Allshouse, Michael R; Ouellette, Nicholas T

2013-07-01

Using filter-space techniques, we study the scale-to-scale transport of energy in a quasi-two-dimensional, weakly turbulent fluid flow averaged along the trajectories of fluid elements. We find that although the spatial mean of this Lagrangian-averaged flux is nearly unchanged from its Eulerian counterpart, the spatial structure of the scale-to-scale energy flux changes significantly. In particular, its features appear to correlate with the positions of Lagrangian coherent structures (LCS's). We show that the LCS's tend to lie at zeros of the scale-to-scale flux, and therefore that the LCS's separate regions that have qualitatively different dynamics. Since LCS's are also known to be impenetrable barriers to advection and mixing, we therefore find that the fluid on either side of an LCS is both kinematically and dynamically distinct. Our results extend the utility of LCS's by making clear the role they play in the flow dynamics in addition to the kinematics.

Transport induced by mean-eddy interaction: I. Theory, and relation to Lagrangian lobe dynamics

NASA Astrophysics Data System (ADS)

Ide, Kayo; Wiggins, Stephen

2015-02-01

In this paper we develop a method for the estimation of Transport Induced by the Mean-Eddy interaction (TIME) in two-dimensional unsteady flows. The method is based on the dynamical systems approach to fluid transport and can be viewed as a hybrid combination of Lagrangian and Eulerian methods. The (Eulerian) boundaries across which we consider (Lagrangian) transport are kinematically defined by appropriately chosen streamlines of the mean flow. By evaluating the impact of the mean-eddy interaction on transport, the TIME method can be used as a diagnostic tool for transport processes that occur during a specified time interval along a specified boundary segment. We introduce two types of TIME functions: one that quantifies the accumulation of flow properties and another that measures the displacement of the transport geometry. The spatial geometry of transport is described by the so-called pseudo-lobes, and temporal evolution of transport by their dynamics. In the case where the TIME functions are evaluated along a separatrix, the pseudo-lobes have a relationship to the lobes of Lagrangian transport theory. In fact, one of the TIME functions is identical to the Melnikov function that is used to measure the distance, at leading order in a small parameter, between the two invariant manifolds that define the Lagrangian lobes. We contrast the similarities and differences between the TIME and Lagrangian lobe dynamics in detail. An application of the TIME method is carried out for inter-gyre transport in the wind-driven oceanic circulation model and a comparison with the Lagrangian transport theory is made.

Stochastic partial differential fluid equations as a diffusive limit of deterministic Lagrangian multi-time dynamics

PubMed Central

Cotter, C. J.

2017-01-01

In Holm (Holm 2015 Proc. R. Soc. A 471, 20140963. (doi:10.1098/rspa.2014.0963)), stochastic fluid equations were derived by employing a variational principle with an assumed stochastic Lagrangian particle dynamics. Here we show that the same stochastic Lagrangian dynamics naturally arises in a multi-scale decomposition of the deterministic Lagrangian flow map into a slow large-scale mean and a rapidly fluctuating small-scale map. We employ homogenization theory to derive effective slow stochastic particle dynamics for the resolved mean part, thereby obtaining stochastic fluid partial equations in the Eulerian formulation. To justify the application of rigorous homogenization theory, we assume mildly chaotic fast small-scale dynamics, as well as a centring condition. The latter requires that the mean of the fluctuating deviations is small, when pulled back to the mean flow. PMID:28989316

Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.

PubMed

Hirakawa, Teruo; Suzuki, Teppei; Bowler, David R; Miyazaki, Tsuyoshi

2017-10-11

We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.

Lagrangian formulation and symmetrical description of liquid dynamics.

PubMed

Trachenko, K

2017-12-01

Theoretical description of liquids has been primarily based on the hydrodynamic approach and its generalization to the solid-like regime. We show that the same liquid properties can be derived starting from solid-like equations and generalizing them to account for the hydrodynamic flow. Both approaches predict propagating shear waves with the notable gap in k-space. This gives an important symmetry of liquids regarding their description. We subsequently construct a two-field Lagrangian of liquid dynamics where the dissipative hydrodynamic and solid-like terms are treated on equal footing. The Lagrangian predicts two gapped waves propagating in opposite space-time directions. The dissipative and mass terms compete by promoting gaps in k-space and energy, respectively. When bare mass is close to the field hopping frequency, both gaps close and the dissipative term annihilates the bare mass.

Lagrangian formulation and symmetrical description of liquid dynamics

NASA Astrophysics Data System (ADS)

Trachenko, K.

2017-12-01

Theoretical description of liquids has been primarily based on the hydrodynamic approach and its generalization to the solid-like regime. We show that the same liquid properties can be derived starting from solid-like equations and generalizing them to account for the hydrodynamic flow. Both approaches predict propagating shear waves with the notable gap in k -space. This gives an important symmetry of liquids regarding their description. We subsequently construct a two-field Lagrangian of liquid dynamics where the dissipative hydrodynamic and solid-like terms are treated on equal footing. The Lagrangian predicts two gapped waves propagating in opposite space-time directions. The dissipative and mass terms compete by promoting gaps in k -space and energy, respectively. When bare mass is close to the field hopping frequency, both gaps close and the dissipative term annihilates the bare mass.

Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

PubMed

Cawkwell, M J; Coe, J D; Yadav, S K; Liu, X-Y; Niklasson, A M N

2015-06-09

The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [Niklasson, Phys. Rev. Lett., 2008, 100, 123004] has been applied to a tight-binding model under the constraint of local charge neutrality to yield microcanonical trajectories with both precise, long-term energy conservation and a reduced number of self-consistent field optimizations at each time step. The extended Lagrangian molecular dynamics formalism restores time reversal symmetry in the propagation of the electronic degrees of freedom, and it enables the efficient and accurate self-consistent optimization of the chemical potential and atomwise potential energy shifts in the on-site elements of the tight-binding Hamiltonian that are required when enforcing local charge neutrality. These capabilities are illustrated with microcanonical molecular dynamics simulations of a small metallic cluster using an sd-valent tight-binding model for titanium. The effects of weak dissipation on the propagation of the auxiliary degrees of freedom for the chemical potential and on-site Hamiltonian matrix elements that is used to counteract the accumulation of numerical noise during trajectories was also investigated.

Corrigenda of 'explicit wave-averaged primitive equations using a generalized Lagrangian Mean'

NASA Astrophysics Data System (ADS)

Ardhuin, F.; Rascle, N.; Belibassakis, K. A.

2017-05-01

Ardhuin et al. (2008) gave a second-order approximation in the wave slope of the exact Generalized Lagrangian Mean (GLM) equations derived by Andrews and McIntyre (1978), and also performed a coordinate transformation, going from GLM to a 'GLMz' set of equations. That latter step removed the wandering of the GLM mean sea level away from the Eulerian-mean sea level, making the GLMz flow non-divergent. That step contained some inaccuarate statements about the coordinate transformation, while the rest of the paper contained an error on the surface dynamic boundary condition for viscous stresses. I am thankful to Mathias Delpey and Hidenori Aiki for pointing out these errors, which are corrected below.

Lagrangian fluid description with simple applications in compressible plasma and gas dynamics

NASA Astrophysics Data System (ADS)

Schamel, Hans

2004-03-01

The Lagrangian fluid description, in which the dynamics of fluids is formulated in terms of trajectories of fluid elements, not only presents an alternative to the more common Eulerian description but has its own merits and advantages. This aspect, which seems to be not fully explored yet, is getting increasing attention in fluid dynamics and related areas as Lagrangian codes and experimental techniques are developed utilizing the Lagrangian point of view with the ultimate goal of a deeper understanding of flow dynamics. In this tutorial review we report on recent progress made in the analysis of compressible, more or less perfect flows such as plasmas and dilute gases. The equations of motion are exploited to get further insight into the formation and evolution of coherent structures, which often exhibit a singular or collapse type behavior occurring in finite time. It is argued that this technique of solution has a broad applicability due to the simplicity and generality of equations used. The focus is on four different topics, the physics of which being governed by simple fluid equations subject to initial and/or boundary conditions. Whenever possible also experimental results are mentioned. In the expansion of a semi-infinite plasma into a vacuum the energetic ion peak propagating supersonically towards the vacuum-as seen in laboratory experiments-is interpreted by means of the Lagrangian fluid description as a relic of a wave breaking scenario of the corresponding inviscid ion dynamics. The inclusion of viscosity is shown numerically to stabilize the associated density collapse giving rise to a well defined fast ion peak reminiscent of adhesive matter. In purely convection driven flows the Lagrangian flow velocity is given by its initial value and hence the Lagrangian velocity gradient tensor can be evaluated accurately to find out the appearance of singularities in density and vorticity and the emergence of new structures such as wavelets in one-dimension (1D

Stochastic Lagrangian dynamics for charged flows in the E-F regions of ionosphere

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

Tang Wenbo; Mahalov, Alex

2013-03-15

We develop a three-dimensional numerical model for the E-F region ionosphere and study the Lagrangian dynamics for plasma flows in this region. Our interest rests on the charge-neutral interactions and the statistics associated with stochastic Lagrangian motion. In particular, we examine the organizing mixing patterns for plasma flows due to polarized gravity wave excitations in the neutral field, using Lagrangian coherent structures (LCS). LCS objectively depict the flow topology-the extracted attractors indicate generation of ionospheric density gradients, due to accumulation of plasma. Using Lagrangian measures such as the finite-time Lyapunov exponents, we locate the Lagrangian skeletons for mixing in plasma,more » hence where charged fronts are expected to appear. With polarized neutral wind, we find that the corresponding plasma velocity is also polarized. Moreover, the polarized velocity alone, coupled with stochastic Lagrangian motion, may give rise to polarized density fronts in plasma. Statistics of these trajectories indicate high level of non-Gaussianity. This includes clear signatures of variance, skewness, and kurtosis of displacements taking polarized structures aligned with the gravity waves, and being anisotropic.« less

A Lagrangian discontinuous Galerkin hydrodynamic method

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

Liu, Xiaodong; Morgan, Nathaniel Ray; Burton, Donald E.

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for solving the two-dimensional gas dynamic equations on unstructured hybrid meshes. The physical conservation laws for the momentum and total energy are discretized using a DG method based on linear Taylor expansions. Three different approaches are investigated for calculating the density variation over the element. The first approach evolves a Taylor expansion of the specific volume field. The second approach follows certain finite element methods and uses the strong mass conservation to calculate the density field at a location inside the element or on the element surface. The thirdmore » approach evolves a Taylor expansion of the density field. The nodal velocity, and the corresponding forces, are explicitly calculated by solving a multidirectional approximate Riemann problem. An effective limiting strategy is presented that ensures monotonicity of the primitive variables. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. Results from a suite of test problems are presented to demonstrate the robustness and expected second-order accuracy of this new method.« less

A Lagrangian discontinuous Galerkin hydrodynamic method

DOE PAGES

Liu, Xiaodong; Morgan, Nathaniel Ray; Burton, Donald E.

2017-12-11

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for solving the two-dimensional gas dynamic equations on unstructured hybrid meshes. The physical conservation laws for the momentum and total energy are discretized using a DG method based on linear Taylor expansions. Three different approaches are investigated for calculating the density variation over the element. The first approach evolves a Taylor expansion of the specific volume field. The second approach follows certain finite element methods and uses the strong mass conservation to calculate the density field at a location inside the element or on the element surface. The thirdmore » approach evolves a Taylor expansion of the density field. The nodal velocity, and the corresponding forces, are explicitly calculated by solving a multidirectional approximate Riemann problem. An effective limiting strategy is presented that ensures monotonicity of the primitive variables. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. Results from a suite of test problems are presented to demonstrate the robustness and expected second-order accuracy of this new method.« less

A hybrid Lagrangian Voronoi-SPH scheme

NASA Astrophysics Data System (ADS)

Fernandez-Gutierrez, D.; Souto-Iglesias, A.; Zohdi, T. I.

2018-07-01

A hybrid Lagrangian Voronoi-SPH scheme, with an explicit weakly compressible formulation for both the Voronoi and SPH sub-domains, has been developed. The SPH discretization is substituted by Voronoi elements close to solid boundaries, where SPH consistency and boundary conditions implementation become problematic. A buffer zone to couple the dynamics of both sub-domains is used. This zone is formed by a set of particles where fields are interpolated taking into account SPH particles and Voronoi elements. A particle may move in or out of the buffer zone depending on its proximity to a solid boundary. The accuracy of the coupled scheme is discussed by means of a set of well-known verification benchmarks.

A hybrid Lagrangian Voronoi-SPH scheme

NASA Astrophysics Data System (ADS)

Fernandez-Gutierrez, D.; Souto-Iglesias, A.; Zohdi, T. I.

2017-11-01

A hybrid Lagrangian Voronoi-SPH scheme, with an explicit weakly compressible formulation for both the Voronoi and SPH sub-domains, has been developed. The SPH discretization is substituted by Voronoi elements close to solid boundaries, where SPH consistency and boundary conditions implementation become problematic. A buffer zone to couple the dynamics of both sub-domains is used. This zone is formed by a set of particles where fields are interpolated taking into account SPH particles and Voronoi elements. A particle may move in or out of the buffer zone depending on its proximity to a solid boundary. The accuracy of the coupled scheme is discussed by means of a set of well-known verification benchmarks.

Extreme Lagrangian acceleration in confined turbulent flow.

PubMed

Kadoch, Benjamin; Bos, Wouter J T; Schneider, Kai

2008-05-09

A Lagrangian study of two-dimensional turbulence for two different geometries, a periodic and a confined circular geometry, is presented to investigate the influence of solid boundaries on the Lagrangian dynamics. It is found that the Lagrangian acceleration is even more intermittent in the confined domain than in the periodic domain. The flatness of the Lagrangian acceleration as a function of the radius shows that the influence of the wall on the Lagrangian dynamics becomes negligible in the center of the domain, and it also reveals that the wall is responsible for the increased intermittency. The transition in the Lagrangian statistics between this region, not directly influenced by the walls, and a critical radius which defines a Lagrangian boundary layer is shown to be very sharp with a sudden increase of the acceleration flatness from about 5 to about 20.

Quantitative flow analysis of swimming dynamics with coherent Lagrangian vortices.

PubMed

Huhn, F; van Rees, W M; Gazzola, M; Rossinelli, D; Haller, G; Koumoutsakos, P

2015-08-01

Undulatory swimmers flex their bodies to displace water, and in turn, the flow feeds back into the dynamics of the swimmer. At moderate Reynolds number, the resulting flow structures are characterized by unsteady separation and alternating vortices in the wake. We use the flow field from simulations of a two-dimensional, incompressible viscous flow of an undulatory, self-propelled swimmer and detect the coherent Lagrangian vortices in the wake to dissect the driving momentum transfer mechanisms. The detected material vortex boundary encloses a Lagrangian control volume that serves to track back the vortex fluid and record its circulation and momentum history. We consider two swimming modes: the C-start escape and steady anguilliform swimming. The backward advection of the coherent Lagrangian vortices elucidates the geometry of the vorticity field and allows for monitoring the gain and decay of circulation and momentum transfer in the flow field. For steady swimming, momentum oscillations of the fish can largely be attributed to the momentum exchange with the vortex fluid. For the C-start, an additionally defined jet fluid region turns out to balance the high momentum change of the fish during the rapid start.

Explicit symplectic algorithms based on generating functions for charged particle dynamics

NASA Astrophysics Data System (ADS)

Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

2016-07-01

Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H (x ,p ) =pif (x ) or H (x ,p ) =xig (p ) . Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

Explicit symplectic algorithms based on generating functions for charged particle dynamics.

PubMed

Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

2016-07-01

Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H(x,p)=p_{i}f(x) or H(x,p)=x_{i}g(p). Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

A LES-based Eulerian-Lagrangian approach to predict the dynamics of bubble plumes

NASA Astrophysics Data System (ADS)

Fraga, Bruño; Stoesser, Thorsten; Lai, Chris C. K.; Socolofsky, Scott A.

2016-01-01

An approach for Eulerian-Lagrangian large-eddy simulation of bubble plume dynamics is presented and its performance evaluated. The main numerical novelties consist in defining the gas-liquid coupling based on the bubble size to mesh resolution ratio (Dp/Δx) and the interpolation between Eulerian and Lagrangian frameworks through the use of delta functions. The model's performance is thoroughly validated for a bubble plume in a cubic tank in initially quiescent water using experimental data obtained from high-resolution ADV and PIV measurements. The predicted time-averaged velocities and second-order statistics show good agreement with the measurements, including the reproduction of the anisotropic nature of the plume's turbulence. Further, the predicted Eulerian and Lagrangian velocity fields, second-order turbulence statistics and interfacial gas-liquid forces are quantified and discussed as well as the visualization of the time-averaged primary and secondary flow structure in the tank.

Tests of dynamic Lagrangian eddy viscosity models in Large Eddy Simulations of flow over three-dimensional bluff bodies

NASA Astrophysics Data System (ADS)

Tseng, Yu-Heng; Meneveau, Charles; Parlange, Marc B.

2004-11-01

Large Eddy Simulations (LES) of atmospheric boundary-layer air movement in urban environments are especially challenging due to complex ground topography. Typically in such applications, fairly coarse grids must be used where the subgrid-scale (SGS) model is expected to play a crucial role. A LES code using pseudo-spectral discretization in horizontal planes and second-order differencing in the vertical is implemented in conjunction with the immersed boundary method to incorporate complex ground topography, with the classic equilibrium log-law boundary condition in the new-wall region, and with several versions of the eddy-viscosity model: (1) the constant-coefficient Smagorinsky model, (2) the dynamic, scale-invariant Lagrangian model, and (3) the dynamic, scale-dependent Lagrangian model. Other planar-averaged type dynamic models are not suitable because spatial averaging is not possible without directions of statistical homogeneity. These SGS models are tested in LES of flow around a square cylinder and of flow over surface-mounted cubes. Effects on the mean flow are documented and found not to be major. Dynamic Lagrangian models give a physically more realistic SGS viscosity field, and in general, the scale-dependent Lagrangian model produces larger Smagorinsky coefficient than the scale-invariant one, leading to reduced distributions of resolved rms velocities especially in the boundary layers near the bluff bodies.

Direct experimental visualization of the global Hamiltonian progression of two-dimensional Lagrangian flow topologies from integrable to chaotic state.

PubMed

Baskan, O; Speetjens, M F M; Metcalfe, G; Clercx, H J H

2015-10-01

Countless theoretical/numerical studies on transport and mixing in two-dimensional (2D) unsteady flows lean on the assumption that Hamiltonian mechanisms govern the Lagrangian dynamics of passive tracers. However, experimental studies specifically investigating said mechanisms are rare. Moreover, they typically concern local behavior in specific states (usually far away from the integrable state) and generally expose this indirectly by dye visualization. Laboratory experiments explicitly addressing the global Hamiltonian progression of the Lagrangian flow topology entirely from integrable to chaotic state, i.e., the fundamental route to efficient transport by chaotic advection, appear non-existent. This motivates our study on experimental visualization of this progression by direct measurement of Poincaré sections of passive tracer particles in a representative 2D time-periodic flow. This admits (i) accurate replication of the experimental initial conditions, facilitating true one-to-one comparison of simulated and measured behavior, and (ii) direct experimental investigation of the ensuing Lagrangian dynamics. The analysis reveals a close agreement between computations and observations and thus experimentally validates the full global Hamiltonian progression at a great level of detail.

Forecasting Future Sea Ice Conditions: A Lagrangian Approach

DTIC Science & Technology

2015-09-30

1 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. Forecasting Future Sea Ice Conditions: A Lagrangian ...GCMs participating in IPCC AR5 agree with observed source region patterns from the satellite- derived dataset. 4- Compare Lagrangian ice... Lagrangian sea-ice back trajectories to estimate thermodynamic and dynamic (advection) ice loss. APPROACH We use a Lagrangian trajectory model to

Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics

DOE PAGES

Carlberg, Kevin; Tuminaro, Ray; Boggs, Paul

2015-03-11

Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with thesemore » quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.« less

Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics

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

Carlberg, Kevin; Tuminaro, Ray; Boggs, Paul

Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with thesemore » quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.« less

Adaptive reconnection-based arbitrary Lagrangian Eulerian method

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

Bo, Wurigen; Shashkov, Mikhail

We present a new adaptive Arbitrary Lagrangian Eulerian (ALE) method. This method is based on the reconnection-based ALE (ReALE) methodology of Refs. [35], [34] and [6]. The main elements in a standard ReALE method are: an explicit Lagrangian phase on an arbitrary polygonal (in 2D) mesh in which the solution and positions of grid nodes are updated; a rezoning phase in which a new grid is defined by changing the connectivity (using Voronoi tessellation) but not the number of cells; and a remapping phase in which the Lagrangian solution is transferred onto the new grid. Furthermore, in the standard ReALEmore » method, the rezoned mesh is smoothed by using one or several steps toward centroidal Voronoi tessellation, but it is not adapted to the solution in any way.« less

Adaptive reconnection-based arbitrary Lagrangian Eulerian method

DOE PAGES

Bo, Wurigen; Shashkov, Mikhail

2015-07-21

We present a new adaptive Arbitrary Lagrangian Eulerian (ALE) method. This method is based on the reconnection-based ALE (ReALE) methodology of Refs. [35], [34] and [6]. The main elements in a standard ReALE method are: an explicit Lagrangian phase on an arbitrary polygonal (in 2D) mesh in which the solution and positions of grid nodes are updated; a rezoning phase in which a new grid is defined by changing the connectivity (using Voronoi tessellation) but not the number of cells; and a remapping phase in which the Lagrangian solution is transferred onto the new grid. Furthermore, in the standard ReALEmore » method, the rezoned mesh is smoothed by using one or several steps toward centroidal Voronoi tessellation, but it is not adapted to the solution in any way.« less

Predictability of the Lagrangian Motion in the Upper Ocean

NASA Astrophysics Data System (ADS)

Piterbarg, L. I.; Griffa, A.; Griffa, A.; Mariano, A. J.; Ozgokmen, T. M.; Ryan, E. H.

2001-12-01

The complex non-linear dynamics of the upper ocean leads to chaotic behavior of drifter trajectories in the ocean. Our study is focused on estimating the predictability limit for the position of an individual Lagrangian particle or a particle cluster based on the knowledge of mean currents and observations of nearby particles (predictors). The Lagrangian prediction problem, besides being a fundamental scientific problem, is also of great importance for practical applications such as search and rescue operations and for modeling the spread of fish larvae. A stochastic multi-particle model for the Lagrangian motion has been rigorously formulated and is a generalization of the well known "random flight" model for a single particle. Our model is mathematically consistent and includes a few easily interpreted parameters, such as the Lagrangian velocity decorrelation time scale, the turbulent velocity variance, and the velocity decorrelation radius, that can be estimated from data. The top Lyapunov exponent for an isotropic version of the model is explicitly expressed as a function of these parameters enabling us to approximate the predictability limit to first order. Lagrangian prediction errors for two new prediction algorithms are evaluated against simple algorithms and each other and are used to test the predictability limits of the stochastic model for isotropic turbulence. The first algorithm is based on a Kalman filter and uses the developed stochastic model. Its implementation for drifter clusters in both the Tropical Pacific and Adriatic Sea, showed good prediction skill over a period of 1-2 weeks. The prediction error is primarily a function of the data density, defined as the number of predictors within a velocity decorrelation spatial scale from the particle to be predicted. The second algorithm is model independent and is based on spatial regression considerations. Preliminary results, based on simulated, as well as, real data, indicate that it performs

V-ONSET: Introducing turbulent multiphase flow facility focusing on Lagrangian interfacial transfer dynamics

NASA Astrophysics Data System (ADS)

Salibindla, Ashwanth; Masuk, Ashik Ullah Mohammad; Ni, Rui

2017-11-01

We have designed and constructed a new vertical water tunnel, V-ONSET, to investigate interfacial mass, momentum and energy transfer between two phases in a Lagrangian frame. This system features an independent control of mean flow and turbulence level. The mean flow opposes the rising/falling velocity of the second phase, ``suspending'' the particles and increasing tracking time in the view area. Strong turbulence is generated by shooting 88 digitally-controlled water jets into the test section. The second phase, either bubbles or oil droplets, can be introduced into the test section through a capillary island. In addition to this flow control system, V-ONSET comes with a 3D two-phase visualization system, consisting of high-speed cameras, two-colored LED system, and in-house Lagrangian particle tracking algorithm. This enables us to acquire the Lagrangian evolution of both phases and the interfacial transfer dynamics in between, paving the way for new closure models for two-phase simulations. Financial support for this project was provided by National Science Foundation under Grant Number: 1653389 and 1705246.

Dynamic isoperimetry and the geometry of Lagrangian coherent structures

NASA Astrophysics Data System (ADS)

Froyland, Gary

2015-10-01

The study of transport and mixing processes in dynamical systems is particularly important for the analysis of mathematical models of physical systems. We propose a novel, direct geometric method to identify subsets of phase space that remain strongly coherent over a finite time duration. This new method is based on a dynamic extension of classical (static) isoperimetric problems; the latter are concerned with identifying submanifolds with the smallest boundary size relative to their volume. The present work introduces dynamic isoperimetric problems; the study of sets with small boundary size relative to volume as they are evolved by a general dynamical system. We formulate and prove dynamic versions of the fundamental (static) isoperimetric (in)equalities; a dynamic Federer-Fleming theorem and a dynamic Cheeger inequality. We introduce a new dynamic Laplace operator and describe a computational method to identify coherent sets based on eigenfunctions of the dynamic Laplacian. Our results include formal mathematical statements concerning geometric properties of finite-time coherent sets, whose boundaries can be regarded as Lagrangian coherent structures. The computational advantages of our new approach are a well-separated spectrum for the dynamic Laplacian, and flexibility in appropriate numerical approximation methods. Finally, we demonstrate that the dynamic Laplace operator can be realised as a zero-diffusion limit of a newly advanced probabilistic transfer operator method [9] for finding coherent sets, which is based on small diffusion. Thus, the present approach sits naturally alongside the probabilistic approach [9], and adds a formal geometric interpretation.

Coherent Lagrangian swirls among submesoscale motions.

PubMed

Beron-Vera, F J; Hadjighasem, A; Xia, Q; Olascoaga, M J; Haller, G

2018-03-05

The emergence of coherent Lagrangian swirls (CLSs) among submesoscale motions in the ocean is illustrated. This is done by applying recent nonlinear dynamics tools for Lagrangian coherence detection on a surface flow realization produced by a data-assimilative submesoscale-permitting ocean general circulation model simulation of the Gulf of Mexico. Both mesoscale and submesoscale CLSs are extracted. These extractions prove the relevance of coherent Lagrangian eddies detected in satellite-altimetry-based geostrophic flow data for the arguably more realistic ageostrophic multiscale flow.

Lagrangian Perturbation Approach to the Formation of Large-scale Structure

NASA Astrophysics Data System (ADS)

Buchert, Thomas

The present lecture notes address three columns on which the Lagrangian perturbation approach to cosmological dynamics is based: 1. the formulation of a Lagrangian theory of self-gravitating flows in which the dynamics is described in terms of a single field variable; 2. the procedure, how to obtain the dynamics of Eulerian fields from the Lagrangian picture, and 3. a precise definition of a Newtonian cosmology framework in which Lagrangian perturbation solutions can be studied. While the first is a discussion of the basic equations obtained by transforming the Eulerian evolution and field equations to the Lagrangian picture, the second exemplifies how the Lagrangian theory determines the evolution of Eulerian fields including kinematical variables like expansion, vorticity, as well as the shear and tidal tensors. The third column is based on a specification of initial and boundary conditions, and in particular on the identification of the average flow of an inhomogeneous cosmology with a `Hubble-flow'. Here, we also look at the limits of the Lagrangian perturbation approach as inferred from comparisons with N-body simulations and illustrate some striking properties of the solutions.

Direct experimental visualization of the global Hamiltonian progression of two-dimensional Lagrangian flow topologies from integrable to chaotic state

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

Baskan, O.; Clercx, H. J. H; Speetjens, M. F. M.

Countless theoretical/numerical studies on transport and mixing in two-dimensional (2D) unsteady flows lean on the assumption that Hamiltonian mechanisms govern the Lagrangian dynamics of passive tracers. However, experimental studies specifically investigating said mechanisms are rare. Moreover, they typically concern local behavior in specific states (usually far away from the integrable state) and generally expose this indirectly by dye visualization. Laboratory experiments explicitly addressing the global Hamiltonian progression of the Lagrangian flow topology entirely from integrable to chaotic state, i.e., the fundamental route to efficient transport by chaotic advection, appear non-existent. This motivates our study on experimental visualization of this progressionmore » by direct measurement of Poincaré sections of passive tracer particles in a representative 2D time-periodic flow. This admits (i) accurate replication of the experimental initial conditions, facilitating true one-to-one comparison of simulated and measured behavior, and (ii) direct experimental investigation of the ensuing Lagrangian dynamics. The analysis reveals a close agreement between computations and observations and thus experimentally validates the full global Hamiltonian progression at a great level of detail.« less

Nonunitary Lagrangians and Unitary Non-Lagrangian Conformal Field Theories.

PubMed

Buican, Matthew; Laczko, Zoltan

2018-02-23

In various dimensions, we can sometimes compute observables of interacting conformal field theories (CFTs) that are connected to free theories via the renormalization group (RG) flow by computing protected quantities in the free theories. On the other hand, in two dimensions, it is often possible to algebraically construct observables of interacting CFTs using free fields without the need to explicitly construct an underlying RG flow. In this Letter, we begin to extend this idea to higher dimensions by showing that one can compute certain observables of an infinite set of unitary strongly interacting four-dimensional N=2 superconformal field theories (SCFTs) by performing simple calculations involving sets of nonunitary free four-dimensional hypermultiplets. These free fields are distant cousins of the Majorana fermion underlying the two-dimensional Ising model and are not obviously connected to our interacting theories via an RG flow. Rather surprisingly, this construction gives us Lagrangians for particular observables in certain subsectors of many "non-Lagrangian" SCFTs by sacrificing unitarity while preserving the full N=2 superconformal algebra. As a by-product, we find relations between characters in unitary and nonunitary affine Kac-Moody algebras. We conclude by commenting on possible generalizations of our construction.

Nonunitary Lagrangians and Unitary Non-Lagrangian Conformal Field Theories

NASA Astrophysics Data System (ADS)

Buican, Matthew; Laczko, Zoltan

2018-02-01

In various dimensions, we can sometimes compute observables of interacting conformal field theories (CFTs) that are connected to free theories via the renormalization group (RG) flow by computing protected quantities in the free theories. On the other hand, in two dimensions, it is often possible to algebraically construct observables of interacting CFTs using free fields without the need to explicitly construct an underlying RG flow. In this Letter, we begin to extend this idea to higher dimensions by showing that one can compute certain observables of an infinite set of unitary strongly interacting four-dimensional N =2 superconformal field theories (SCFTs) by performing simple calculations involving sets of nonunitary free four-dimensional hypermultiplets. These free fields are distant cousins of the Majorana fermion underlying the two-dimensional Ising model and are not obviously connected to our interacting theories via an RG flow. Rather surprisingly, this construction gives us Lagrangians for particular observables in certain subsectors of many "non-Lagrangian" SCFTs by sacrificing unitarity while preserving the full N =2 superconformal algebra. As a by-product, we find relations between characters in unitary and nonunitary affine Kac-Moody algebras. We conclude by commenting on possible generalizations of our construction.

Seakeeping with the semi-Lagrangian particle finite element method

NASA Astrophysics Data System (ADS)

Nadukandi, Prashanth; Servan-Camas, Borja; Becker, Pablo Agustín; Garcia-Espinosa, Julio

2017-07-01

The application of the semi-Lagrangian particle finite element method (SL-PFEM) for the seakeeping simulation of the wave adaptive modular vehicle under spray generating conditions is presented. The time integration of the Lagrangian advection is done using the explicit integration of the velocity and acceleration along the streamlines (X-IVAS). Despite the suitability of the SL-PFEM for the considered seakeeping application, small time steps were needed in the X-IVAS scheme to control the solution accuracy. A preliminary proposal to overcome this limitation of the X-IVAS scheme for seakeeping simulations is presented.

Parallel Decomposition of the Fictitious Lagrangian Algorithm and its Accuracy for Molecular Dynamics Simulations of Semiconductors.

NASA Astrophysics Data System (ADS)

Yeh, Mei-Ling

We have performed a parallel decomposition of the fictitious Lagrangian method for molecular dynamics with tight-binding total energy expression into the hypercube computer. This is the first time in literature that the dynamical simulation of semiconducting systems containing more than 512 silicon atoms has become possible with the electrons treated as quantum particles. With the utilization of the Intel Paragon system, our timing analysis predicts that our code is expected to perform realistic simulations on very large systems consisting of thousands of atoms with time requirements of the order of tens of hours. Timing results and performance analysis of our parallel code are presented in terms of calculation time, communication time, and setup time. The accuracy of the fictitious Lagrangian method in molecular dynamics simulation is also investigated, especially the energy conservation of the total energy of ions. We find that the accuracy of the fictitious Lagrangian scheme in small silicon cluster and very large silicon system simulations is good for as long as the simulations proceed, even though we quench the electronic coordinates to the Born-Oppenheimer surface only in the beginning of the run. The kinetic energy of electrons does not increase as time goes on, and the energy conservation of the ionic subsystem remains very good. This means that, as far as the ionic subsystem is concerned, the electrons are on the average in the true quantum ground states. We also tie up some odds and ends regarding a few remaining questions about the fictitious Lagrangian method, such as the difference between the results obtained from the Gram-Schmidt and SHAKE method of orthonormalization, and differences between simulations where the electrons are quenched to the Born -Oppenheimer surface only once compared with periodic quenching.

Spatio-temporal organization of dynamics in a two-dimensional periodically driven vortex flow: A Lagrangian flow network perspective.

PubMed

Lindner, Michael; Donner, Reik V

2017-03-01

We study the Lagrangian dynamics of passive tracers in a simple model of a driven two-dimensional vortex resembling real-world geophysical flow patterns. Using a discrete approximation of the system's transfer operator, we construct a directed network that describes the exchange of mass between distinct regions of the flow domain. By studying different measures characterizing flow network connectivity at different time-scales, we are able to identify the location of dynamically invariant structures and regions of maximum dispersion. Specifically, our approach allows us to delimit co-existing flow regimes with different dynamics. To validate our findings, we compare several network characteristics to the well-established finite-time Lyapunov exponents and apply a receiver operating characteristic analysis to identify network measures that are particularly useful for unveiling the skeleton of Lagrangian chaos.

A contemporary look at Hermann Hankel's 1861 pioneering work on Lagrangian fluid dynamics

NASA Astrophysics Data System (ADS)

Frisch, Uriel; Grimberg, Gérard; Villone, Barbara

2017-12-01

The present paper is a companion to the paper by Villone and Rampf (2017), titled "Hermann Hankel's On the general theory of motion of fluids, an essay including an English translation of the complete Preisschrift from 1861" together with connected documents [Eur. Phys. J. H 42, 557-609 (2017)]. Here we give a critical assessment of Hankel's work, which covers many important aspects of fluid dynamics considered from a Lagrangian-coordinates point of view: variational formulation in the spirit of Hamilton for elastic (barotropic) fluids, transport (we would now say Lie transport) of vorticity, the Lagrangian significance of Clebsch variables, etc. Hankel's work is also put in the perspective of previous and future work. Hence, the action spans about two centuries: from Lagrange's 1760-1761 Turin paper on variational approaches to mechanics and fluid mechanics problems to Arnold's 1966 founding paper on the geometrical/variational formulation of incompressible flow. The 22-year-old Hankel - who was to die 12 years later — emerges as a highly innovative master of mathematical fluid dynamics, fully deserving Riemann's assessment that his Preisschrift contains "all manner of good things."

Lagrangian motion, coherent structures, and lines of persistent material strain.

PubMed

Samelson, R M

2013-01-01

Lagrangian motion in geophysical fluids may be strongly influenced by coherent structures that support distinct regimes in a given flow. The problems of identifying and demarcating Lagrangian regime boundaries associated with dynamical coherent structures in a given velocity field can be studied using approaches originally developed in the context of the abstract geometric theory of ordinary differential equations. An essential insight is that when coherent structures exist in a flow, Lagrangian regime boundaries may often be indicated as material curves on which the Lagrangian-mean principal-axis strain is large. This insight is the foundation of many numerical techniques for identifying such features in complex observed or numerically simulated ocean flows. The basic theoretical ideas are illustrated with a simple, kinematic traveling-wave model. The corresponding numerical algorithms for identifying candidate Lagrangian regime boundaries and lines of principal Lagrangian strain (also called Lagrangian coherent structures) are divided into parcel and bundle schemes; the latter include the finite-time and finite-size Lyapunov exponent/Lagrangian strain (FTLE/FTLS and FSLE/FSLS) metrics. Some aspects and results of oceanographic studies based on these approaches are reviewed, and the results are discussed in the context of oceanographic observations of dynamical coherent structures.

Structure of sheared and rotating turbulence: Multiscale statistics of Lagrangian and Eulerian accelerations and passive scalar dynamics.

PubMed

Jacobitz, Frank G; Schneider, Kai; Bos, Wouter J T; Farge, Marie

2016-01-01

The acceleration statistics of sheared and rotating homogeneous turbulence are studied using direct numerical simulation results. The statistical properties of Lagrangian and Eulerian accelerations are considered together with the influence of the rotation to shear ratio, as well as the scale dependence of their statistics. The probability density functions (pdfs) of both Lagrangian and Eulerian accelerations show a strong and similar dependence on the rotation to shear ratio. The variance and flatness of both accelerations are analyzed and the extreme values of the Eulerian acceleration are observed to be above those of the Lagrangian acceleration. For strong rotation it is observed that flatness yields values close to three, corresponding to Gaussian-like behavior, and for moderate and vanishing rotation the flatness increases. Furthermore, the Lagrangian and Eulerian accelerations are shown to be strongly correlated for strong rotation due to a reduced nonlinear term in this case. A wavelet-based scale-dependent analysis shows that the flatness of both Eulerian and Lagrangian accelerations increases as scale decreases, which provides evidence for intermittent behavior. For strong rotation the Eulerian acceleration is even more intermittent than the Lagrangian acceleration, while the opposite result is obtained for moderate rotation. Moreover, the dynamics of a passive scalar with gradient production in the direction of the mean velocity gradient is analyzed and the influence of the rotation to shear ratio is studied. Concerning the concentration of a passive scalar spread by the flow, the pdf of its Eulerian time rate of change presents higher extreme values than those of its Lagrangian time rate of change. This suggests that the Eulerian time rate of change of scalar concentration is mainly due to advection, while its Lagrangian counterpart is only due to gradient production and viscous dissipation.

Implications of Lagrangian transport for coupled chemistry-climate simulations

NASA Astrophysics Data System (ADS)

Stenke, A.; Dameris, M.; Grewe, V.; Garny, H.

2008-10-01

For the first time a purely Lagrangian transport algorithm is applied in a fully coupled chemistry-climate model (CCM). We use the Lagrangian scheme ATTILA for the transport of water vapour, cloud water and chemical trace species in the ECHAM4.L39(DLR)/CHEM (E39C) CCM. The advantage of the Lagrangian approach is that it is numerically non-diffusive and therefore maintains steeper and more realistic gradients than the operational semi-Lagrangian transport scheme. In case of radiatively active species changes in the simulated distributions feed back to model dynamics which in turn affect the modelled transport. The implications of the Lagrangian transport scheme for stratospheric model dynamics and tracer distributions in the upgraded model version E39C-ATTILA (E39C-A) are evaluated by comparison with observations and results of the E39C model with the operational semi-Lagrangian advection scheme. We find that several deficiencies in stratospheric dynamics in E39C seem to originate from a pronounced modelled wet bias and an associated cold bias in the extra-tropical lowermost stratosphere. The reduction of the simulated moisture and temperature bias in E39C-A leads to a significant advancement of stratospheric dynamics in terms of the mean state as well as annual and interannual variability. As a consequence of the favourable numerical characteristics of the Lagrangian transport scheme and the improved model dynamics, E39C-A generally shows more realistic stratospheric tracer distributions: Compared to E39C high stratospheric chlorine (Cly) concentrations extend further downward and agree now well with analyses derived from observations. Therefore E39C-A realistically covers the altitude of maximum ozone depletion in the stratosphere. The location of the ozonopause, i.e. the transition from low tropospheric to high stratospheric ozone values, is also clearly improved in E39C-A. Furthermore, the simulated temporal evolution of stratospheric Cly in the past is

At the Interface: Dynamic Interactions of Explicit and Implicit Language Knowledge

ERIC Educational Resources Information Center

Ellis, Nick C.

2005-01-01

This paper considers how implicit and explicit knowledge are dissociable but cooperative. It reviews various psychological and neurobiological processes by which explicit knowledge of form-meaning associations impacts upon implicit language learning. The interface is dynamic: It happens transiently during conscious processing, but the influence…

Acoustic streaming: an arbitrary Lagrangian-Eulerian perspective.

PubMed

Nama, Nitesh; Huang, Tony Jun; Costanzo, Francesco

2017-08-25

We analyse acoustic streaming flows using an arbitrary Lagrangian Eulerian (ALE) perspective. The formulation stems from an explicit separation of time scales resulting in two subproblems: a first-order problem, formulated in terms of the fluid displacement at the fast scale, and a second-order problem, formulated in terms of the Lagrangian flow velocity at the slow time scale. Following a rigorous time-averaging procedure, the second-order problem is shown to be intrinsically steady, and with exact boundary conditions at the oscillating walls. Also, as the second-order problem is solved directly for the Lagrangian velocity, the formulation does not need to employ the notion of Stokes drift, or any associated post-processing, thus facilitating a direct comparison with experiments. Because the first-order problem is formulated in terms of the displacement field, our formulation is directly applicable to more complex fluid-structure interaction problems in microacoustofluidic devices. After the formulation's exposition, we present numerical results that illustrate the advantages of the formulation with respect to current approaches.

A new heterogeneous asynchronous explicit-implicit time integrator for nonsmooth dynamics

NASA Astrophysics Data System (ADS)

Fekak, Fatima-Ezzahra; Brun, Michael; Gravouil, Anthony; Depale, Bruno

2017-07-01

In computational structural dynamics, particularly in the presence of nonsmooth behavior, the choice of the time-step and the time integrator has a critical impact on the feasibility of the simulation. Furthermore, in some cases, as in the case of a bridge crane under seismic loading, multiple time-scales coexist in the same problem. In that case, the use of multi-time scale methods is suitable. Here, we propose a new explicit-implicit heterogeneous asynchronous time integrator (HATI) for nonsmooth transient dynamics with frictionless unilateral contacts and impacts. Furthermore, we present a new explicit time integrator for contact/impact problems where the contact constraints are enforced using a Lagrange multiplier method. In other words, the aim of this paper consists in using an explicit time integrator with a fine time scale in the contact area for reproducing high frequency phenomena, while an implicit time integrator is adopted in the other parts in order to reproduce much low frequency phenomena and to optimize the CPU time. In a first step, the explicit time integrator is tested on a one-dimensional example and compared to Moreau-Jean's event-capturing schemes. The explicit algorithm is found to be very accurate and the scheme has generally a higher order of convergence than Moreau-Jean's schemes and provides also an excellent energy behavior. Then, the two time scales explicit-implicit HATI is applied to the numerical example of a bridge crane under seismic loading. The results are validated in comparison to a fine scale full explicit computation. The energy dissipated in the implicit-explicit interface is well controlled and the computational time is lower than a full-explicit simulation.

An Extended Lagrangian Method

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing

1995-01-01

A unique formulation of describing fluid motion is presented. The method, referred to as 'extended Lagrangian method,' is interesting from both theoretical and numerical points of view. The formulation offers accuracy in numerical solution by avoiding numerical diffusion resulting from mixing of fluxes in the Eulerian description. The present method and the Arbitrary Lagrangian-Eulerian (ALE) method have a similarity in spirit-eliminating the cross-streamline numerical diffusion. For this purpose, we suggest a simple grid constraint condition and utilize an accurate discretization procedure. This grid constraint is only applied to the transverse cell face parallel to the local stream velocity, and hence our method for the steady state problems naturally reduces to the streamline-curvature method, without explicitly solving the steady stream-coordinate equations formulated a priori. Unlike the Lagrangian method proposed by Loh and Hui which is valid only for steady supersonic flows, the present method is general and capable of treating subsonic flows and supersonic flows as well as unsteady flows, simply by invoking in the same code an appropriate grid constraint suggested in this paper. The approach is found to be robust and stable. It automatically adapts to flow features without resorting to clustering, thereby maintaining rather uniform grid spacing throughout and large time step. Moreover, the method is shown to resolve multi-dimensional discontinuities with a high level of accuracy, similar to that found in one-dimensional problems.

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.

PubMed

Chen, Haochuan; Fu, Haohao; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng

2018-06-18

Extended adaptive biasing force (eABF), a collective variable (CV)-based importance-sampling algorithm, has proven to be very robust and efficient compared with the original ABF algorithm. Its implementation in Colvars, a software addition to molecular dynamics (MD) engines, is, however, currently limited to NAMD and LAMMPS. To broaden the scope of eABF and its variants, like its generalized form (egABF), and make them available to other MD engines, e.g., GROMACS, AMBER, CP2K, and openMM, we present a PLUMED-based implementation, called extended-Lagrangian free energy calculation (ELF). This implementation can be used as a stand-alone gradient estimator for other CV-based sampling algorithms, such as temperature-accelerated MD (TAMD) and extended-Lagrangian metadynamics (MtD). ELF provides the end user with a convenient framework to help select the best-suited importance-sampling algorithm for a given application without any commitment to a particular MD engine.

Multi-Lagrangians for integrable systems

NASA Astrophysics Data System (ADS)

Nutku, Y.; Pavlov, M. V.

2002-03-01

We propose a general scheme to construct multiple Lagrangians for completely integrable nonlinear evolution equations that admit multi-Hamiltonian structure. The recursion operator plays a fundamental role in this construction. We use a conserved quantity higher/lower than the Hamiltonian in the potential part of the new Lagrangian and determine the corresponding kinetic terms by generating the appropriate momentum map. This leads to some remarkable new developments. We show that nonlinear evolutionary systems that admit N-fold first order local Hamiltonian structure can be cast into variational form with 2N-1 Lagrangians which will be local functionals of Clebsch potentials. This number increases to 3N-2 when the Miura transformation is invertible. Furthermore we construct a new Lagrangian for polytropic gas dynamics in 1+1 dimensions which is a free, local functional of the physical field variables, namely density and velocity, thus dispensing with the necessity of introducing Clebsch potentials entirely. This is a consequence of bi-Hamiltonian structure with a compatible pair of first and third order Hamiltonian operators derived from Sheftel's recursion operator.

An online-coupled NWP/ACT model with conserved Lagrangian levels

NASA Astrophysics Data System (ADS)

Sørensen, B.; Kaas, E.; Lauritzen, P. H.

2012-04-01

Numerical weather and climate modelling is under constant development. Semi-implicit semi-Lagrangian (SISL) models have proven to be numerically efficient in both short-range weather forecasts and climate models, due to the ability to use long time steps. Chemical/aerosol feedback mechanism are becoming more and more relevant in NWP as well as climate models, since the biogenic and anthropogenic emissions can have a direct effect on the dynamics and radiative properties of the atmosphere. To include chemical feedback mechanisms in the NWP models, on-line coupling is crucial. In 3D semi-Lagrangian schemes with quasi-Lagrangian vertical coordinates the Lagrangian levels are remapped to Eulerian model levels each time step. This remapping introduces an undesirable tendency to smooth sharp gradients and creates unphysical numerical diffusion in the vertical distribution. A semi-Lagrangian advection method is introduced, it combines an inherently mass conserving 2D semi-Lagrangian scheme, with a SISL scheme employing both hybrid vertical coordinates and a fully Lagrangian vertical coordinate. This minimizes the vertical diffusion and thus potentially improves the simulation of the vertical profiles of moisture, clouds, and chemical constituents. Since the Lagrangian levels suffer from traditional Lagrangian limitations caused by the convergence and divergence of the flow, remappings to the Eulerian model levels are generally still required - but this need only be applied after a number of time steps - unless dynamic remapping methods are used. For this several different remapping methods has been implemented. The combined scheme is mass conserving, consistent, and multi-tracer efficient.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

NASA Astrophysics Data System (ADS)

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M. N.; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-01

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

PubMed

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

DOE PAGES

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; ...

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

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

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Non-recursive augmented Lagrangian algorithms for the forward and inverse dynamics of constrained flexible multibodies

NASA Technical Reports Server (NTRS)

Bayo, Eduardo; Ledesma, Ragnar

1993-01-01

A technique is presented for solving the inverse dynamics of flexible planar multibody systems. This technique yields the non-causal joint efforts (inverse dynamics) as well as the internal states (inverse kinematics) that produce a prescribed nominal trajectory of the end effector. A non-recursive global Lagrangian approach is used in formulating the equations for motion as well as in solving the inverse dynamics equations. Contrary to the recursive method previously presented, the proposed method solves the inverse problem in a systematic and direct manner for both open-chain as well as closed-chain configurations. Numerical simulation shows that the proposed procedure provides an excellent tracking of the desired end effector trajectory.

Stability analysis of Eulerian-Lagrangian methods for the one-dimensional shallow-water equations

USGS Publications Warehouse

Casulli, V.; Cheng, R.T.

1990-01-01

In this paper stability and error analyses are discussed for some finite difference methods when applied to the one-dimensional shallow-water equations. Two finite difference formulations, which are based on a combined Eulerian-Lagrangian approach, are discussed. In the first part of this paper the results of numerical analyses for an explicit Eulerian-Lagrangian method (ELM) have shown that the method is unconditionally stable. This method, which is a generalized fixed grid method of characteristics, covers the Courant-Isaacson-Rees method as a special case. Some artificial viscosity is introduced by this scheme. However, because the method is unconditionally stable, the artificial viscosity can be brought under control either by reducing the spatial increment or by increasing the size of time step. The second part of the paper discusses a class of semi-implicit finite difference methods for the one-dimensional shallow-water equations. This method, when the Eulerian-Lagrangian approach is used for the convective terms, is also unconditionally stable and highly accurate for small space increments or large time steps. The semi-implicit methods seem to be more computationally efficient than the explicit ELM; at each time step a single tridiagonal system of linear equations is solved. The combined explicit and implicit ELM is best used in formulating a solution strategy for solving a network of interconnected channels. The explicit ELM is used at channel junctions for each time step. The semi-implicit method is then applied to the interior points in each channel segment. Following this solution strategy, the channel network problem can be reduced to a set of independent one-dimensional open-channel flow problems. Numerical results support properties given by the stability and error analyses. ?? 1990.

Vortex dynamics and Lagrangian statistics in a model for active turbulence.

PubMed

James, Martin; Wilczek, Michael

2018-02-14

Cellular suspensions such as dense bacterial flows exhibit a turbulence-like phase under certain conditions. We study this phenomenon of "active turbulence" statistically by using numerical tools. Following Wensink et al. (Proc. Natl. Acad. Sci. U.S.A. 109, 14308 (2012)), we model active turbulence by means of a generalized Navier-Stokes equation. Two-point velocity statistics of active turbulence, both in the Eulerian and the Lagrangian frame, is explored. We characterize the scale-dependent features of two-point statistics in this system. Furthermore, we extend this statistical study with measurements of vortex dynamics in this system. Our observations suggest that the large-scale statistics of active turbulence is close to Gaussian with sub-Gaussian tails.

Shear and shearless Lagrangian structures in compound channels

NASA Astrophysics Data System (ADS)

Enrile, F.; Besio, G.; Stocchino, A.

2018-03-01

Transport processes in a physical model of a natural stream with a composite cross-section (compound channel) are investigated by means of a Lagrangian analysis based on nonlinear dynamical system theory. Two-dimensional free surface Eulerian experimental velocity fields of a uniform flow in a compound channel form the basis for the identification of the so-called Lagrangian Coherent Structures. Lagrangian structures are recognized as the key features that govern particle trajectories. We seek for two particular class of Lagrangian structures: Shear and shearless structures. The former are generated whenever the shear dominates the flow whereas the latter behave as jet-cores. These two type of structures are detected as ridges and trenches of the Finite-Time Lyapunov Exponents fields, respectively. Besides, shearlines computed applying the geodesic theory of transport barriers mark Shear Lagrangian Coherent Structures. So far, the detection of these structures in real experimental flows has not been deeply investigated. Indeed, the present results obtained in a wide range of the controlling parameters clearly show a different behaviour depending on the shallowness of the flow. Shear and Shearless Lagrangian Structures detected from laboratory experiments clearly appear as the flow develops in shallow conditions. The presence of these Lagrangian Structures tends to fade in deep flow conditions.

Generalized Lagrangian coherent structures

NASA Astrophysics Data System (ADS)

Balasuriya, Sanjeeva; Ouellette, Nicholas T.; Rypina, Irina I.

2018-06-01

The notion of a Lagrangian Coherent Structure (LCS) is by now well established as a way to capture transient coherent transport dynamics in unsteady and aperiodic fluid flows that are known over finite time. We show that the concept of an LCS can be generalized to capture coherence in other quantities of interest that are transported by, but not fully locked to, the fluid. Such quantities include those with dynamic, biological, chemical, or thermodynamic relevance, such as temperature, pollutant concentration, vorticity, kinetic energy, plankton density, and so on. We provide a conceptual framework for identifying the Generalized Lagrangian Coherent Structures (GLCSs) associated with such evolving quantities. We show how LCSs can be seen as a special case within this framework, and provide an overarching discussion of various methods for identifying LCSs. The utility of this more general viewpoint is highlighted through a variety of examples. We also show that although LCSs approximate GLCSs in certain limiting situations under restrictive assumptions on how the velocity field affects the additional quantities of interest, LCSs are not in general sufficient to describe their coherent transport.

Lagrangian particle method for compressible fluid dynamics

NASA Astrophysics Data System (ADS)

Samulyak, Roman; Wang, Xingyu; Chen, Hsin-Chiang

2018-06-01

A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface/multiphase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) a second-order particle-based algorithm that reduces to the first-order upwind method at local extremal points, providing accuracy and long term stability, and (c) more accurate resolution of entropy discontinuities and states at free interfaces. While the method is consistent and convergent to a prescribed order, the conservation of momentum and energy is not exact and depends on the convergence order. The method is generalizable to coupled hyperbolic-elliptic systems. Numerical verification tests demonstrating the convergence order are presented as well as examples of complex multiphase flows.

Lagrangian descriptors in dissipative systems.

PubMed

Junginger, Andrej; Hernandez, Rigoberto

2016-11-09

The reaction dynamics of time-dependent systems can be resolved through a recrossing-free dividing surface associated with the transition state trajectory-that is, the unique trajectory which is bound to the barrier region for all time in response to a given time-dependent potential. A general procedure based on the minimization of Lagrangian descriptors has recently been developed by Craven and Hernandez [Phys. Rev. Lett., 2015, 115, 148301] to construct this particular trajectory without requiring perturbative expansions relative to the naive transition state point at the top of the barrier. The extension of the method to account for dissipation in the equations of motion requires additional considerations established in this paper because the calculation of the Lagrangian descriptor involves the integration of trajectories in forward and backward time. The two contributions are in general very different because the friction term can act as a source (in backward time) or sink (in forward time) of energy, leading to the possibility that information about the phase space structure may be lost due to the dominance of only one of the terms. To compensate for this effect, we introduce a weighting scheme within the Lagrangian descriptor and demonstrate that for thermal Langevin dynamics it preserves the essential phase space structures, while they are lost in the nonweighted case.

Vorticity-divergence semi-Lagrangian global atmospheric model SL-AV20: dynamical core

NASA Astrophysics Data System (ADS)

Tolstykh, Mikhail; Shashkin, Vladimir; Fadeev, Rostislav; Goyman, Gordey

2017-05-01

SL-AV (semi-Lagrangian, based on the absolute vorticity equation) is a global hydrostatic atmospheric model. Its latest version, SL-AV20, provides global operational medium-range weather forecast with 20 km resolution over Russia. The lower-resolution configurations of SL-AV20 are being tested for seasonal prediction and climate modeling. The article presents the model dynamical core. Its main features are a vorticity-divergence formulation at the unstaggered grid, high-order finite-difference approximations, semi-Lagrangian semi-implicit discretization and the reduced latitude-longitude grid with variable resolution in latitude. The accuracy of SL-AV20 numerical solutions using a reduced lat-lon grid and the variable resolution in latitude is tested with two idealized test cases. Accuracy and stability of SL-AV20 in the presence of the orography forcing are tested using the mountain-induced Rossby wave test case. The results of all three tests are in good agreement with other published model solutions. It is shown that the use of the reduced grid does not significantly affect the accuracy up to the 25 % reduction in the number of grid points with respect to the regular grid. Variable resolution in latitude allows us to improve the accuracy of a solution in the region of interest.

Deconstructing field-induced ketene isomerization through Lagrangian descriptors.

PubMed

Craven, Galen T; Hernandez, Rigoberto

2016-02-07

The time-dependent geometrical separatrices governing state transitions in field-induced ketene isomerization are constructed using the method of Lagrangian descriptors. We obtain the stable and unstable manifolds of time-varying transition states as dynamic phase space objects governing configurational changes when the ketene molecule is subjected to an oscillating electric field. The dynamics of the isomerization reaction are modeled through classical trajectory studies on the Gezelter-Miller potential energy surface and an approximate dipole moment model which is coupled to a time-dependent electric field. We obtain a representation of the reaction geometry, over varying field strengths and oscillation frequencies, by partitioning an initial phase space into basins labeled according to which product state is reached at a given time. The borders between these basins are in agreement with those obtained using Lagrangian descriptors, even in regimes exhibiting chaotic dynamics. Major outcomes of this work are: validation and extension of a transition state theory framework built from Lagrangian descriptors, elaboration of the applicability for this theory to periodically- and aperiodically-driven molecular systems, and prediction of regimes in which isomerization of ketene and its derivatives may be controlled using an external field.

Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models.

PubMed

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M N

2018-02-13

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate "shadow" potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential to any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.

Mode decomposition and Lagrangian structures of the flow dynamics in orbitally shaken bioreactors

NASA Astrophysics Data System (ADS)

Weheliye, Weheliye Hashi; Cagney, Neil; Rodriguez, Gregorio; Micheletti, Martina; Ducci, Andrea

2018-03-01

In this study, two mode decomposition techniques were applied and compared to assess the flow dynamics in an orbital shaken bioreactor (OSB) of cylindrical geometry and flat bottom: proper orthogonal decomposition and dynamic mode decomposition. Particle Image Velocimetry (PIV) experiments were carried out for different operating conditions including fluid height, h, and shaker rotational speed, N. A detailed flow analysis is provided for conditions when the fluid and vessel motions are in-phase (Fr = 0.23) and out-of-phase (Fr = 0.47). PIV measurements in vertical and horizontal planes were combined to reconstruct low order models of the full 3D flow and to determine its Finite-Time Lyapunov Exponent (FTLE) within OSBs. The combined results from the mode decomposition and the FTLE fields provide a useful insight into the flow dynamics and Lagrangian coherent structures in OSBs and offer a valuable tool to optimise bioprocess design in terms of mixing and cell suspension.

Lagrangian transport in a class of three-dimensional buoyancy-driven flows

NASA Astrophysics Data System (ADS)

Contreras, Sebastian; Speetjens, Michel; Clercx, Herman

2017-11-01

The study concerns the Lagrangian dynamics of three-dimensional (3D) buoyancy-driven cavity flows under steady and laminar conditions due to a global temperature gradient imposed via an opposite hot and cold sidewall. This serves as archetypal configuration for natural-convection flows in which gravity is perpendicular to the global temperature gradient. Limited insight into the Lagrangian properties of this class of flows motivates this study. The 3D Lagrangian dynamics are investigated in terms of the generic structure of the Lagrangian flow topology that is described in terms of the Grashof number (Gr) and the Prandtl number (Pr). Gr is the principal control parameter for the flow topology: vanishing Gr yields a state of closed streamlines (integrable state); increasing Gr causes the formation of toroidal coherent structures embedded in chaotic streamlines governed by Hamiltonian mechanisms. Fluid inertia prevails for ``smaller'' Gr. A buoyancy-induced bifurcation of the flow topology occurs for ``larger'' Gr and underlies the emergence of ``secondary rolls'' and secondary tori for ``larger'' Pr. Stagnation points and corresponding manifold interactions are key to the dynamics. S.C. acknowledges financial support from Consejo Nacional de Ciencia y Tecnología (CONACYT).

Three dimensional Lagrangian structures in the Antarctic Polar Vortex.

NASA Astrophysics Data System (ADS)

Mancho, Ana M.; Garcia-Garrido, Victor J.; Curbelo, Jezabel; Niang, Coumba; Mechoso, Carlos R.; Wiggins, Stephen

2017-04-01

Dynamical systems theory has supported the description of transport processes in fluid dynamics. For understanding trajectory patterns in chaotic advection the geometrical approach by Poincaré seeks for spatial structures that separate regions corresponding to qualitatively different types of trajectories. These structures have been referred to as Lagrangian Coherent Structures (LCS), which typically in geophysical flows are well described under the approach of incompressible 2D flows. Different tools have been used to visualize LCS. In this presentation we use Lagrangian Descriptors [1,2,3,4] (function M) for visualizing 3D Lagrangian structures in the atmosphere, in particular in the Antarctic Polar Vortex. The function M is computed in a fully 3D incompressible flow obtained from data provided by the European Centre for Medium-Range Weather Forecast and it is represented in 2D surfaces. We discuss the findings during the final warming that took place in the spring of 1979 [5]. This research is supported by MINECO grant MTM2014-56392-R. Support is acknowledged also from CSIC grant COOPB20265, U.S. NSF grant AGS-1245069 and ONR grant No. N00014- 01-1-0769. C. Niang acknowledges Fundacion Mujeres por Africa and ICMAT Severo Ochoa project SEV-2011-0087 for financial support. [1] C. Mendoza, A. M. Mancho. The hidden geometry of ocean flows. Physical Review Letters 105 (2010), 3, 038501-1-038501-4. [2] A. M. Mancho, S. Wiggins, J. Curbelo, C. Mendoza. Lagrangian Descriptors: A Method for Revealing Phase Space Structures of General Time Dependent Dynamical Systems. Communications in Nonlinear Science and Numerical Simulation. 18 (2013) 3530-3557. [3] C. Lopesino, F. Balibrea-Iniesta, S. Wiggins and A. M. Mancho. Lagrangian descriptors for two dimensional, area preserving autonomous and nonautonomous maps. Communications in Nonlinear Science and Numerical Simulations, 27 (2015) (1-3), 40-51. [4] C. Lopesino, F. Balibrea-Iniesta, V. J. García-Garrido, S. Wiggins, and A

Lagrangian particle method for compressible fluid dynamics

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

Samulyak, Roman; Wang, Xingyu; Chen, Hsin -Chiang

A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface / multi-phase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) a second-order particle-based algorithm that reduces to the first-order upwind method at local extremalmore » points, providing accuracy and long term stability, and (c) more accurate resolution of entropy discontinuities and states at free inter-faces. While the method is consistent and convergent to a prescribed order, the conservation of momentum and energy is not exact and depends on the convergence order . The method is generalizable to coupled hyperbolic-elliptic systems. As a result, numerical verification tests demonstrating the convergence order are presented as well as examples of complex multiphase flows.« less

Lagrangian particle method for compressible fluid dynamics

DOE PAGES

Samulyak, Roman; Wang, Xingyu; Chen, Hsin -Chiang

2018-02-09

A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface / multi-phase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) a second-order particle-based algorithm that reduces to the first-order upwind method at local extremalmore » points, providing accuracy and long term stability, and (c) more accurate resolution of entropy discontinuities and states at free inter-faces. While the method is consistent and convergent to a prescribed order, the conservation of momentum and energy is not exact and depends on the convergence order . The method is generalizable to coupled hyperbolic-elliptic systems. As a result, numerical verification tests demonstrating the convergence order are presented as well as examples of complex multiphase flows.« less

Chaotic Lagrangian models for turbulent relative dispersion.

PubMed

Lacorata, Guglielmo; Vulpiani, Angelo

2017-04-01

A deterministic multiscale dynamical system is introduced and discussed as a prototype model for relative dispersion in stationary, homogeneous, and isotropic turbulence. Unlike stochastic diffusion models, here trajectory transport and mixing properties are entirely controlled by Lagrangian chaos. The anomalous "sweeping effect," a known drawback common to kinematic simulations, is removed through the use of quasi-Lagrangian coordinates. Lagrangian dispersion statistics of the model are accurately analyzed by computing the finite-scale Lyapunov exponent (FSLE), which is the optimal measure of the scaling properties of dispersion. FSLE scaling exponents provide a severe test to decide whether model simulations are in agreement with theoretical expectations and/or observation. The results of our numerical experiments cover a wide range of "Reynolds numbers" and show that chaotic deterministic flows can be very efficient, and numerically low-cost, models of turbulent trajectories in stationary, homogeneous, and isotropic conditions. The mathematics of the model is relatively simple, and, in a geophysical context, potential applications may regard small-scale parametrization issues in general circulation models, mixed layer, and/or boundary layer turbulence models as well as Lagrangian predictability studies.

Chaotic Lagrangian models for turbulent relative dispersion

NASA Astrophysics Data System (ADS)

Lacorata, Guglielmo; Vulpiani, Angelo

2017-04-01

A deterministic multiscale dynamical system is introduced and discussed as a prototype model for relative dispersion in stationary, homogeneous, and isotropic turbulence. Unlike stochastic diffusion models, here trajectory transport and mixing properties are entirely controlled by Lagrangian chaos. The anomalous "sweeping effect," a known drawback common to kinematic simulations, is removed through the use of quasi-Lagrangian coordinates. Lagrangian dispersion statistics of the model are accurately analyzed by computing the finite-scale Lyapunov exponent (FSLE), which is the optimal measure of the scaling properties of dispersion. FSLE scaling exponents provide a severe test to decide whether model simulations are in agreement with theoretical expectations and/or observation. The results of our numerical experiments cover a wide range of "Reynolds numbers" and show that chaotic deterministic flows can be very efficient, and numerically low-cost, models of turbulent trajectories in stationary, homogeneous, and isotropic conditions. The mathematics of the model is relatively simple, and, in a geophysical context, potential applications may regard small-scale parametrization issues in general circulation models, mixed layer, and/or boundary layer turbulence models as well as Lagrangian predictability studies.

Spatially explicit dynamic N-mixture models

USGS Publications Warehouse

Zhao, Qing; Royle, Andy; Boomer, G. Scott

2017-01-01

Knowledge of demographic parameters such as survival, reproduction, emigration, and immigration is essential to understand metapopulation dynamics. Traditionally the estimation of these demographic parameters requires intensive data from marked animals. The development of dynamic N-mixture models makes it possible to estimate demographic parameters from count data of unmarked animals, but the original dynamic N-mixture model does not distinguish emigration and immigration from survival and reproduction, limiting its ability to explain important metapopulation processes such as movement among local populations. In this study we developed a spatially explicit dynamic N-mixture model that estimates survival, reproduction, emigration, local population size, and detection probability from count data under the assumption that movement only occurs among adjacent habitat patches. Simulation studies showed that the inference of our model depends on detection probability, local population size, and the implementation of robust sampling design. Our model provides reliable estimates of survival, reproduction, and emigration when detection probability is high, regardless of local population size or the type of sampling design. When detection probability is low, however, our model only provides reliable estimates of survival, reproduction, and emigration when local population size is moderate to high and robust sampling design is used. A sensitivity analysis showed that our model is robust against the violation of the assumption that movement only occurs among adjacent habitat patches, suggesting wide applications of this model. Our model can be used to improve our understanding of metapopulation dynamics based on count data that are relatively easy to collect in many systems.

Virtual-pulse time integral methodology: A new explicit approach for computational dynamics - Theoretical developments for general nonlinear structural dynamics

NASA Technical Reports Server (NTRS)

Chen, Xiaoqin; Tamma, Kumar K.; Sha, Desong

1993-01-01

The present paper describes a new explicit virtual-pulse time integral methodology for nonlinear structural dynamics problems. The purpose of the paper is to provide the theoretical basis of the methodology and to demonstrate applicability of the proposed formulations to nonlinear dynamic structures. Different from the existing numerical methods such as direct time integrations or mode superposition techniques, the proposed methodology offers new perspectives and methodology of development, and possesses several unique and attractive computational characteristics. The methodology is tested and compared with the implicit Newmark method (trapezoidal rule) through a nonlinear softening and hardening spring dynamic models. The numerical results indicate that the proposed explicit virtual-pulse time integral methodology is an excellent alternative for solving general nonlinear dynamic problems.

Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

DOE PAGES

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M. N.

2018-01-09

Generalized extended Lagrangian Born−Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate “shadow” potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential tomore » any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.« less

Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

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

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M. N.

Generalized extended Lagrangian Born−Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate “shadow” potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential tomore » any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.« less

A purely Lagrangian method for computing linearly-perturbed flows in spherical geometry

NASA Astrophysics Data System (ADS)

Jaouen, Stéphane

2007-07-01

In many physical applications, one wishes to control the development of multi-dimensional instabilities around a one-dimensional (1D) complex flow. For predicting the growth rates of these perturbations, a general numerical approach is viable which consists in solving simultaneously the one-dimensional equations and their linearized form for three-dimensional perturbations. In Clarisse et al. [J.-M. Clarisse, S. Jaouen, P.-A. Raviart, A Godunov-type method in Lagrangian coordinates for computing linearly-perturbed planar-symmetric flows of gas dynamics, J. Comp. Phys. 198 (2004) 80-105], a class of Godunov-type schemes for planar-symmetric flows of gas dynamics has been proposed. Pursuing this effort, we extend these results to spherically symmetric flows. A new method to derive the Lagrangian perturbation equations, based on the canonical form of systems of conservation laws with zero entropy flux [B. Després, Lagrangian systems of conservation laws. Invariance properties of Lagrangian systems of conservation laws, approximate Riemann solvers and the entropy condition, Numer. Math. 89 (2001) 99-134; B. Després, C. Mazeran, Lagrangian gas dynamics in two dimensions and Lagrangian systems, Arch. Rational Mech. Anal. 178 (2005) 327-372] is also described. It leads to many advantages. First of all, many physical problems we are interested in enter this formalism (gas dynamics, two-temperature plasma equations, ideal magnetohydrodynamics, etc.) whatever is the geometry. Secondly, a class of numerical entropic schemes is available for the basic flow [11]. Last, linearizing and devising numerical schemes for the perturbed flow is straightforward. The numerical capabilities of these methods are illustrated on three test cases of increasing difficulties and we show that - due to its simplicity and its low computational cost - the Linear Perturbations Code (LPC) is a powerful tool to understand and predict the development of hydrodynamic instabilities in the linear regime.

A high-order Lagrangian-decoupling method for the incompressible Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Ho, Lee-Wing; Maday, Yvon; Patera, Anthony T.; Ronquist, Einar M.

1989-01-01

A high-order Lagrangian-decoupling method is presented for the unsteady convection-diffusion and incompressible Navier-Stokes equations. The method is based upon: (1) Lagrangian variational forms that reduce the convection-diffusion equation to a symmetric initial value problem; (2) implicit high-order backward-differentiation finite-difference schemes for integration along characteristics; (3) finite element or spectral element spatial discretizations; and (4) mesh-invariance procedures and high-order explicit time-stepping schemes for deducing function values at convected space-time points. The method improves upon previous finite element characteristic methods through the systematic and efficient extension to high order accuracy, and the introduction of a simple structure-preserving characteristic-foot calculation procedure which is readily implemented on modern architectures. The new method is significantly more efficient than explicit-convection schemes for the Navier-Stokes equations due to the decoupling of the convection and Stokes operators and the attendant increase in temporal stability. Numerous numerical examples are given for the convection-diffusion and Navier-Stokes equations for the particular case of a spectral element spatial discretization.

Lagrangian chaos in three- dimensional steady buoyancy-driven flows

NASA Astrophysics Data System (ADS)

Contreras, Sebastian; Speetjens, Michel; Clercx, Herman

2016-11-01

Natural convection plays a key role in fluid dynamics owing to its ubiquitous presence in nature and industry. Buoyancy-driven flows are prototypical systems in the study of thermal instabilities and pattern formation. The differentially heated cavity problem has been widely studied for the investigation of buoyancy-induced oscillatory flow. However, far less attention has been devoted to the three-dimensional Lagrangian transport properties in such flows. This study seeks to address this by investigating Lagrangian transport in the steady flow inside a cubic cavity differentially-heated from the side. The theoretical and numerical analysis expands on previously reported similarities between the current flow and lid-driven flows. The Lagrangian dynamics are controlled by the Péclet number (Pe) and the Prandtl number (Pr). Pe controls the behaviour qualitatively in that growing Pe progressively perturbs the integable state (Pe =0), thus paving the way to chaotic dynamics. Pr plays an entirely quantitative role in that Pr<1 and Pr>1 amplifies and diminishes, respectively, the perturbative effect of non-zero Pe. S.C. acknowledges financial support from Consejo Nacional de Ciencia y Tecnología (CONACYT).

Bayesian Lagrangian Data Assimilation and Drifter Deployment Strategies

NASA Astrophysics Data System (ADS)

Dutt, A.; Lermusiaux, P. F. J.

2017-12-01

Ocean currents transport a variety of natural (e.g. water masses, phytoplankton, zooplankton, sediments, etc.) and man-made materials and other objects (e.g. pollutants, floating debris, search and rescue, etc.). Lagrangian Coherent Structures (LCSs) or the most influential/persistent material lines in a flow, provide a robust approach to characterize such Lagrangian transports and organize classic trajectories. Using the flow-map stochastic advection and a dynamically-orthogonal decomposition, we develop uncertainty prediction schemes for both Eulerian and Lagrangian variables. We then extend our Bayesian Gaussian Mixture Model (GMM)-DO filter to a joint Eulerian-Lagrangian Bayesian data assimilation scheme. The resulting nonlinear filter allows the simultaneous non-Gaussian estimation of Eulerian variables (e.g. velocity, temperature, salinity, etc.) and Lagrangian variables (e.g. drifter/float positions, trajectories, LCSs, etc.). Its results are showcased using a double-gyre flow with a random frequency, a stochastic flow past a cylinder, and realistic ocean examples. We further show how our Bayesian mutual information and adaptive sampling equations provide a rigorous efficient methodology to plan optimal drifter deployment strategies and predict the optimal times, locations, and types of measurements to be collected.

An adaptive reconstruction for Lagrangian, direct-forcing, immersed-boundary methods

NASA Astrophysics Data System (ADS)

Posa, Antonio; Vanella, Marcos; Balaras, Elias

2017-12-01

Lagrangian, direct-forcing, immersed boundary (IB) methods have been receiving increased attention due to their robustness in complex fluid-structure interaction problems. They are very sensitive, however, on the selection of the Lagrangian grid, which is typically used to define a solid or flexible body immersed in a fluid flow. In the present work we propose a cost-efficient solution to this problem without compromising accuracy. Central to our approach is the use of isoparametric mapping to bridge the relative resolution requirements of Lagrangian IB, and Eulerian grids. With this approach, the density of surface Lagrangian markers, which is essential to properly enforce boundary conditions, is adapted dynamically based on the characteristics of the underlying Eulerian grid. The markers are not stored and the Lagrangian data-structure is not modified. The proposed scheme is implemented in the framework of a moving least squares reconstruction formulation, but it can be adapted to any Lagrangian, direct-forcing formulation. The accuracy and robustness of the approach is demonstrated in a variety of test cases of increasing complexity.

Multiphase Interface Tracking with Fast Semi-Lagrangian Contouring.

PubMed

Li, Xiaosheng; He, Xiaowei; Liu, Xuehui; Zhang, Jian J; Liu, Baoquan; Wu, Enhua

2016-08-01

We propose a semi-Lagrangian method for multiphase interface tracking. In contrast to previous methods, our method maintains an explicit polygonal mesh, which is reconstructed from an unsigned distance function and an indicator function, to track the interface of arbitrary number of phases. The surface mesh is reconstructed at each step using an efficient multiphase polygonization procedure with precomputed stencils while the distance and indicator function are updated with an accurate semi-Lagrangian path tracing from the meshes of the last step. Furthermore, we provide an adaptive data structure, multiphase distance tree, to accelerate the updating of both the distance function and the indicator function. In addition, the adaptive structure also enables us to contour the distance tree accurately with simple bisection techniques. The major advantage of our method is that it can easily handle topological changes without ambiguities and preserve both the sharp features and the volume well. We will evaluate its efficiency, accuracy and robustness in the results part with several examples.

Lagrangian predictability characteristics of an Ocean Model

NASA Astrophysics Data System (ADS)

Lacorata, Guglielmo; Palatella, Luigi; Santoleri, Rosalia

2014-11-01

The Mediterranean Forecasting System (MFS) Ocean Model, provided by INGV, has been chosen as case study to analyze Lagrangian trajectory predictability by means of a dynamical systems approach. To this regard, numerical trajectories are tested against a large amount of Mediterranean drifter data, used as sample of the actual tracer dynamics across the sea. The separation rate of a trajectory pair is measured by computing the Finite-Scale Lyapunov Exponent (FSLE) of first and second kind. An additional kinematic Lagrangian model (KLM), suitably treated to avoid "sweeping"-related problems, has been nested into the MFS in order to recover, in a statistical sense, the velocity field contributions to pair particle dispersion, at mesoscale level, smoothed out by finite resolution effects. Some of the results emerging from this work are: (a) drifter pair dispersion displays Richardson's turbulent diffusion inside the [10-100] km range, while numerical simulations of MFS alone (i.e., without subgrid model) indicate exponential separation; (b) adding the subgrid model, model pair dispersion gets very close to observed data, indicating that KLM is effective in filling the energy "mesoscale gap" present in MFS velocity fields; (c) there exists a threshold size beyond which pair dispersion becomes weakly sensitive to the difference between model and "real" dynamics; (d) the whole methodology here presented can be used to quantify model errors and validate numerical current fields, as far as forecasts of Lagrangian dispersion are concerned.

An updated Lagrangian particle hydrodynamics (ULPH) for Newtonian fluids

NASA Astrophysics Data System (ADS)

Tu, Qingsong; Li, Shaofan

2017-11-01

In this work, we have developed an updated Lagrangian particle hydrodynamics (ULPH) for Newtonian fluid. Unlike the smoothed particle hydrodynamics, the non-local particle hydrodynamics formulation proposed here is consistent and convergence. Unlike the state-based peridynamics, the discrete particle dynamics proposed here has no internal material bond between particles, and it is not formulated with respect to initial or a fixed referential configuration. In specific, we have shown that (1) the non-local update Lagrangian particle hydrodynamics formulation converges to the conventional local fluid mechanics formulation; (2) the non-local updated Lagrangian particle hydrodynamics can capture arbitrary flow discontinuities without any changes in the formulation, and (3) the proposed non-local particle hydrodynamics is computationally efficient and robust.

Matter Lagrangian of particles and fluids

NASA Astrophysics Data System (ADS)

Avelino, P. P.; Sousa, L.

2018-03-01

We consider a model where particles are described as localized concentrations of energy, with fixed rest mass and structure, which are not significantly affected by their self-induced gravitational field. We show that the volume average of the on-shell matter Lagrangian Lm describing such particles, in the proper frame, is equal to the volume average of the trace T of the energy-momentum tensor in the same frame, independently of the particle's structure and constitution. Since both Lm and T are scalars, and thus independent of the reference frame, this result is also applicable to collections of moving particles and, in particular, to those which can be described by a perfect fluid. Our results are expected to be particularly relevant in the case of modified theories of gravity with nonminimal coupling to matter where the matter Lagrangian appears explicitly in the equations of motion of the gravitational and matter fields, such as f (R ,Lm) and f (R ,T ) gravity. In particular, they indicate that, in this context, f (R ,Lm) theories may be regarded as a subclass of f (R ,T ) gravity.

Lagrangian acceleration statistics in a turbulent channel flow

NASA Astrophysics Data System (ADS)

Stelzenmuller, Nickolas; Polanco, Juan Ignacio; Vignal, Laure; Vinkovic, Ivana; Mordant, Nicolas

2017-05-01

Lagrangian acceleration statistics in a fully developed turbulent channel flow at Reτ=1440 are investigated, based on tracer particle tracking in experiments and direct numerical simulations. The evolution with wall distance of the Lagrangian velocity and acceleration time scales is analyzed. Dependency between acceleration components in the near-wall region is described using cross-correlations and joint probability density functions. The strong streamwise coherent vortices typical of wall-bounded turbulent flows are shown to have a significant impact on the dynamics. This results in a strong anisotropy at small scales in the near-wall region that remains present in most of the channel. Such statistical properties may be used as constraints in building advanced Lagrangian stochastic models to predict the dispersion and mixing of chemical components for combustion or environmental studies.

Quantization of Non-Lagrangian Systems

NASA Astrophysics Data System (ADS)

Kochan, Denis

A novel method for quantization of non-Lagrangian (open) systems is proposed. It is argued that the essential object, which provides both classical and quantum evolution, is a certain canonical two-form defined in extended velocity space. In this setting classical dynamics is recovered from the stringy-type variational principle, which employs umbilical surfaces instead of histories of the system. Quantization is then accomplished in accordance with the introduced variational principle. The path integral for the transition probability amplitude (propagator) is rearranged to a surface functional integral. In the standard case of closed (Lagrangian) systems the presented method reduces to the standard Feynman's approach. The inverse problem of the calculus of variation, the problem of quantization ambiguity and the quantum mechanics in the presence of friction are analyzed in detail.

Some Lagrangians for systems without a Lagrangian

NASA Astrophysics Data System (ADS)

Nucci, M. C.; Leach, P. G. L.

2011-03-01

We demonstrate how to construct many different Lagrangians for two famous examples that were deemed by Douglas (1941 Trans. Am. Math. Soc. 50 71-128) not to have a Lagrangian. Following Bateman's dictum (1931 Phys. Rev. 38 815-9), we determine different sets of equations that are compatible with those of Douglas and derivable from a variational principle.

Perfect fluid Lagrangian and its cosmological implications in theories of gravity with nonminimally coupled matter fields

NASA Astrophysics Data System (ADS)

Avelino, P. P.; Azevedo, R. P. L.

2018-03-01

In this paper we show that the on-shell Lagrangian of a perfect fluid depends on microscopic properties of the fluid, giving specific examples of perfect fluids with different on-shell Lagrangians but with the same energy-momentum tensor. We demonstrate that if the fluid is constituted by localized concentrations of energy with fixed rest mass and structure (solitons) then the average on-shell Lagrangian of a perfect fluid is given by Lm=T , where T is the trace of the energy-momentum tensor. We show that our results have profound implications for theories of gravity where the matter Lagrangian appears explicitly in the equations of motion of the gravitational and matter fields, potentially leading to observable deviations from a nearly perfect cosmic microwave background black body spectrum: n -type spectral distortions, affecting the normalization of the spectral energy density. Finally, we put stringent constraints on f (R ,Lm) theories of gravity using the COBE-FIRAS measurement of the spectral radiance of the cosmic microwave background.

Simulating Space Capsule Water Landing with Explicit Finite Element Method

NASA Technical Reports Server (NTRS)

Wang, John T.; Lyle, Karen H.

2007-01-01

A study of using an explicit nonlinear dynamic finite element code for simulating the water landing of a space capsule was performed. The finite element model contains Lagrangian shell elements for the space capsule and Eulerian solid elements for the water and air. An Arbitrary Lagrangian Eulerian (ALE) solver and a penalty coupling method were used for predicting the fluid and structure interaction forces. The space capsule was first assumed to be rigid, so the numerical results could be correlated with closed form solutions. The water and air meshes were continuously refined until the solution was converged. The converged maximum deceleration predicted is bounded by the classical von Karman and Wagner solutions and is considered to be an adequate solution. The refined water and air meshes were then used in the models for simulating the water landing of a capsule model that has a flexible bottom. For small pitch angle cases, the maximum deceleration from the flexible capsule model was found to be significantly greater than the maximum deceleration obtained from the corresponding rigid model. For large pitch angle cases, the difference between the maximum deceleration of the flexible model and that of its corresponding rigid model is smaller. Test data of Apollo space capsules with a flexible heat shield qualitatively support the findings presented in this paper.

A Lagrangian cylindrical coordinate system for characterizing dynamic surface geometry of tubular anatomic structures.

PubMed

Lundh, Torbjörn; Suh, Ga-Young; DiGiacomo, Phillip; Cheng, Christopher

2018-03-03

Vascular morphology characterization is useful for disease diagnosis, risk stratification, treatment planning, and prediction of treatment durability. To quantify the dynamic surface geometry of tubular-shaped anatomic structures, we propose a simple, rigorous Lagrangian cylindrical coordinate system to monitor well-defined surface points. Specifically, the proposed system enables quantification of surface curvature and cross-sectional eccentricity. Using idealized software phantom examples, we validate the method's ability to accurately quantify longitudinal and circumferential surface curvature, as well as eccentricity and orientation of eccentricity. We then apply the method to several medical imaging data sets of human vascular structures to exemplify the utility of this coordinate system for analyzing morphology and dynamic geometric changes in blood vessels throughout the body. Graphical abstract Pointwise longitudinal curvature of a thoracic aortic endograft surface for systole and diastole, with their absolute difference.

Reaction Analysis of Shocked Nitromethane using Extended Lagrangian Born-Oppenheimer Molecular Dynamics

NASA Astrophysics Data System (ADS)

Perriot, Romain; Kober, Ed; Mniszewski, Sue; Martinez, Enrique; Niklasson, Anders; Yang, Ping; McGrane, Shawn; Cawkwell, Marc

2017-06-01

Characterizing the complex, rapid reactions of energetic materials under conditions of high temperatures and pressures presents strong experimental and computational challenges. The recently developed extended Lagrangian Born-Oppenheimer molecular dynamics formalism enables the long-term conservation of the total energy in microcanonical trajectories, and using a density functional tight binding formulation provides good chemical accuracy. We use this combined approach to study the evolution of temperature, pressure, and chemical species in shock-compressed liquid nitromethane over hundreds of picoseconds. The chemical species seen in nitromethane under shock compression are compared with those seen under static high temperature conditions. A reduced-order representation of the complex sequence of chemical reactions that characterize this system has been developed from the molecular dynamics simulations by focusing on classes of chemical reactions rather than specific molecular species. Time-resolved infra-red vibrational spectra were also computed from the molecular trajectories and compared to the chemical analysis. These spectra provide a time history of the species present in the system that can be compared directly with recent experiments at LANL.

The S-Lagrangian and a theory of homeostasis in living systems

NASA Astrophysics Data System (ADS)

Sandler, U.; Tsitolovsky, L.

2017-04-01

A major paradox of living things is their ability to actively counteract degradation in a continuously changing environment or being injured through homeostatic protection. In this study, we propose a dynamic theory of homeostasis based on a generalized Lagrangian approach (S-Lagrangian), which can be equally applied to physical and nonphysical systems. Following discoverer of homeostasis Cannon (1935), we assume that homeostasis results from tendency of the organisms to decrease of the stress and avoid of death. We show that the universality of homeostasis is a consequence of analytical properties of the S-Lagrangian, while peculiarities of the biochemical and physiological mechanisms of homeostasis determine phenomenological parameters of the S-Lagrangian. Additionally, we reveal that plausible assumptions about S-Lagrangian features lead to good agreement between theoretical descriptions and observed homeostatic behavior. Here, we have focused on homeostasis of living systems, however, the proposed theory is also capable of being extended to social systems.

Lagrangian dynamics of the mistral during the HyMeX SOP2

NASA Astrophysics Data System (ADS)

Drobinski, P.; Alonzo, B.; Basdevant, C.; Cocquerez, P.; Doerenbecher, A.; Fourrié, N.; Nuret, M.

2017-02-01

The mistral refers to a severe wind blowing over the Gulf of Lions after being channeled in the Rhone valley. It influences the western Mediterranean climate as it brings cold and dry continental air over the warm western Mediterranean, generating intense air-sea heat exchanges and sea surface cooling, inducing the formation of the western Mediterranean deep water that moves into the Atlantic Ocean. The mistral is frequently observed to extend as far as a few hundred kilometers from the coast, and its fine-scale dynamics over the sea is still only partially understood as finely resolved observations in time and space are lacking. The boundary layer pressurized balloons (BLPB) developed by the Centre National d'Etudes Spatiales and deployed during HyMeX SOP2 allowed the Lagrangian documentation of the mistral events that occurred between beginning of February to mid-March 2013. Analyzed in synergy with the AROME-WMED weather forecast model, all the terms of the Lagrangian formulation of the momentum conservation equation could be quantified showing three different regions: (1) an injection zone where the mistral flow is directed toward the center of the Genoa cyclone due to a strong zonal pressure gradient, enhanced friction, and entrainment in the mountain wake; (2) an ejection zone where the flow is deflected outward of the cyclone due to either the nonnegligible inertia pseudoforce or an inertial oscillation caused by a sudden friction decrease; and (3) a region of geostrophic deceleration due to the weakening of the pressure gradient.

Lagrangian dynamics of the mistral during the HyMeX SOP2

NASA Astrophysics Data System (ADS)

Drobinski, Philippe; Alonzo, Bastien; Basdevant, Claude; Cocquerez, Philippe; Fourrié, Nadia; Nuret, Mathieu

2017-04-01

The mistral refers to a severe wind blowing over the Gulf of Lions after being channeled in the Rhone valley. It influences the western Mediterranean climate as it brings cold and dry continental air over the warm western Mediterranean, generating intense air-sea heat exchanges and sea surface cooling, inducing the formation of the western Mediterranean deep water that moves into the Atlantic Ocean. The mistral is frequently observed to extend as far as a few hundred kilometers from the coast, and its fine-scale dynamics over the sea is still only partially understood as finely resolved observations in time and space are lacking. The boundary layer pressurized balloons (BLPB) developed by the Centre National d'Etudes Spatiales and deployed during HyMeX SOP2 allowed the Lagrangian documentation of the mistral events that occurred between beginning of February to mid-March 2013. Analyzed in synergy with the AROME-WMED weather forecast model, all the terms of the Lagrangian formulation of the momentum conservation equation could be quantified showing three different regions: (1) an injection zone where the mistral flow is directed toward the center of the Genoa cyclone due to a strong zonal pressure gradient, enhanced friction, and entrainment in the mountain wake; (2) an ejection zone where the flow is deflected outward of the cyclone due to either the nonnegligible inertia pseudoforce or an inertial oscillation caused by a sudden friction decrease; and (3) a region of geostrophic deceleration due to the weakening of the pressure gradient.

Gravitational Field as a Pressure Force from Logarithmic Lagrangians and Non-Standard Hamiltonians: The Case of Stellar Halo of Milky Way

NASA Astrophysics Data System (ADS)

El-Nabulsi, Rami Ahmad

2018-03-01

Recently, the notion of non-standard Lagrangians was discussed widely in literature in an attempt to explore the inverse variational problem of nonlinear differential equations. Different forms of non-standard Lagrangians were introduced in literature and have revealed nice mathematical and physical properties. One interesting form related to the inverse variational problem is the logarithmic Lagrangian, which has a number of motivating features related to the Liénard-type and Emden nonlinear differential equations. Such types of Lagrangians lead to nonlinear dynamics based on non-standard Hamiltonians. In this communication, we show that some new dynamical properties are obtained in stellar dynamics if standard Lagrangians are replaced by Logarithmic Lagrangians and their corresponding non-standard Hamiltonians. One interesting consequence concerns the emergence of an extra pressure term, which is related to the gravitational field suggesting that gravitation may act as a pressure in a strong gravitational field. The case of the stellar halo of the Milky Way is considered.

Dissipative inertial transport patterns near coherent Lagrangian eddies in the ocean.

PubMed

Beron-Vera, Francisco J; Olascoaga, María J; Haller, George; Farazmand, Mohammad; Triñanes, Joaquín; Wang, Yan

2015-08-01

Recent developments in dynamical systems theory have revealed long-lived and coherent Lagrangian (i.e., material) eddies in incompressible, satellite-derived surface ocean velocity fields. Paradoxically, observed drifting buoys and floating matter tend to create dissipative-looking patterns near oceanic eddies, which appear to be inconsistent with the conservative fluid particle patterns created by coherent Lagrangian eddies. Here, we show that inclusion of inertial effects (i.e., those produced by the buoyancy and size finiteness of an object) in a rotating two-dimensional incompressible flow context resolves this paradox. Specifically, we obtain that anticyclonic coherent Lagrangian eddies attract (repel) negatively (positively) buoyant finite-size particles, while cyclonic coherent Lagrangian eddies attract (repel) positively (negatively) buoyant finite-size particles. We show how these results explain dissipative-looking satellite-tracked surface drifter and subsurface float trajectories, as well as satellite-derived Sargassum distributions.

Lagrangian description of warm plasmas

NASA Technical Reports Server (NTRS)

Kim, H.

1970-01-01

Efforts are described to extend the averaged Lagrangian method of describing small signal wave propagation and nonlinear wave interaction, developed by earlier workers for cold plasmas, to the more general conditions of warm collisionless plasmas, and to demonstrate particularly the effectiveness of the method in analyzing wave-wave interactions. The theory is developed for both the microscopic description and the hydrodynamic approximation to plasma behavior. First, a microscopic Lagrangian is formulated rigorously, and expanded in terms of perturbations about equilibrium. Two methods are then described for deriving a hydrodynamic Lagrangian. In the first of these, the Lagrangian is obtained by velocity integration of the exact microscopic Lagrangian. In the second, the expanded hydrodynamic Lagrangian is obtained directly from the expanded microscopic Lagrangian. As applications of the microscopic Lagrangian, the small-signal dispersion relations and the coupled mode equations are derived for all possible waves in a warm infinite, weakly inhomogeneous magnetoplasma, and their interactions are examined.

Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method

DTIC Science & Technology

2011-12-01

REMD while reproducing the energy landscape of explicit solvent simulations . ’ INTRODUCTION Molecular dynamics (MD) simulations of proteins can pro...Mongan, J.; McCammon, J. A. Accelerated molecular dynamics : a promising and efficient simulation method for biomolecules. J. Chem. Phys. 2004, 120 (24...Chemical Theory and Computation ARTICLE (8) Abraham,M. J.; Gready, J. E. Ensuringmixing efficiency of replica- exchange molecular dynamics simulations . J

Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

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

Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D., E-mail: sergei.ivanov@uni-rostock.de

2015-06-28

Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied,more » usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom.« less

Constant pH Molecular Dynamics of Proteins in Explicit Solvent with Proton Tautomerism

PubMed Central

Goh, Garrett B.; Hulbert, Benjamin S.; Zhou, Huiqing; Brooks, Charles L.

2015-01-01

pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMDMSλD). In the CPHMDMSλD framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMDMSλD simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMDMSλD framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules – proteins and nucleic acids is now possible. PMID:24375620

Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.

PubMed

Goh, Garrett B; Hulbert, Benjamin S; Zhou, Huiqing; Brooks, Charles L

2014-07-01

pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions, and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMD(MSλD)). In the CPHMD(MSλD) framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMD(MSλD) simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal protein L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMD(MSλD) framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules-proteins and nucleic acids is now possible. © 2013 Wiley Periodicals, Inc.

On tide-induced Lagrangian residual current and residual transport: 1. Lagrangian residual current

USGS Publications Warehouse

Feng, Shizuo; Cheng, Ralph T.; Pangen, Xi

1986-01-01

Residual currents in tidal estuaries and coastal embayments have been recognized as fundamental factors which affect the long-term transport processes. It has been pointed out by previous studies that it is more relevant to use a Lagrangian mean velocity than an Eulerian mean velocity to determine the movements of water masses. Under weakly nonlinear approximation, the parameter k, which is the ratio of the net displacement of a labeled water mass in one tidal cycle to the tidal excursion, is assumed to be small. Solutions for tides, tidal current, and residual current have been considered for two-dimensional, barotropic estuaries and coastal seas. Particular attention has been paid to the distinction between the Lagrangian and Eulerian residual currents. When k is small, the first-order Lagrangian residual is shown to be the sum of the Eulerian residual current and the Stokes drift. The Lagrangian residual drift velocity or the second-order Lagrangian residual current has been shown to be dependent on the phase of tidal current. The Lagrangian drift velocity is induced by nonlinear interactions between tides, tidal currents, and the first-order residual currents, and it takes the form of an ellipse on a hodograph plane. Several examples are given to further demonstrate the unique properties of the Lagrangian residual current.

Advances in Quantum Trajectory Approaches to Dynamics

NASA Astrophysics Data System (ADS)

Askar, Attila

2001-03-01

The quantum fluid dynamics (QFD) formulation is based on the separation of the amplitude and phase of the complex wave function in Schrodinger's equation. The approach leads to conservation laws for an equivalent "gas continuum". The Lagrangian [1] representation corresponds to following the particles of the fluid continuum, i. e. calculating "quantum trajectories". The Eulerian [2] representation on the other hand, amounts to observing the dynamics of the gas continuum at the points of a fixed coordinate frame. The combination of several factors leads to a most encouraging computational efficiency. QFD enables the numerical analysis to deal with near monotonic amplitude and phase functions. The Lagrangian description concentrates the computation effort to regions of highest probability as an optimal adaptive grid. The Eulerian representation allows the study of multi-coordinate problems as a set of one-dimensional problems within an alternating direction methodology. An explicit time integrator limits the increase in computational effort with the number of discrete points to linear. Discretization of the space via local finite elements [1,2] and global radial functions [3] will be discussed. Applications include wave packets in four-dimensional quadratic potentials and two coordinate photo-dissociation problems for NOCl and NO2. [1] "Quantum fluid dynamics (QFD) in the Lagrangian representation with applications to photo-dissociation problems", F. Sales, A. Askar and H. A. Rabitz, J. Chem. Phys. 11, 2423 (1999) [2] "Multidimensional wave-packet dynamics within the fluid dynamical formulation of the Schrodinger equation", B. Dey, A. Askar and H. A. Rabitz, J. Chem. Phys. 109, 8770 (1998) [3] "Solution of the quantum fluid dynamics equations with radial basis function interpolation", Xu-Guang Hu, Tak-San Ho, H. A. Rabitz and A. Askar, Phys. Rev. E. 61, 5967 (2000)

About non standard Lagrangians in cosmology

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

Dimitrijevic, Dragoljub D.; Milosevic, Milan

A review of non standard Lagrangians present in modern cosmological models will be considered. Well known example of non standard Lagrangian is Dirac-Born-Infeld (DBI) type Lagrangian for tachyon field. Another type of non standard Lagrangian under consideration contains scalar field which describes open p-adic string tachyon and is called p-adic string theory Lagrangian. We will investigate homogenous cases of both DBI and p-adic fields and obtain Lagrangians of the standard type which have the same equations of motions as aforementioned non standard one.

Insights into the three-dimensional Lagrangian geometry of the Antarctic polar vortex

NASA Astrophysics Data System (ADS)

Curbelo, Jezabel; José García-Garrido, Víctor; Mechoso, Carlos Roberto; Mancho, Ana Maria; Wiggins, Stephen; Niang, Coumba

2017-07-01

In this paper we study the three-dimensional (3-D) Lagrangian structures in the stratospheric polar vortex (SPV) above Antarctica. We analyse and visualize these structures using Lagrangian descriptor function M. The procedure for calculation with reanalysis data is explained. Benchmarks are computed and analysed that allow us to compare 2-D and 3-D aspects of Lagrangian transport. Dynamical systems concepts appropriate to 3-D, such as normally hyperbolic invariant curves, are discussed and applied. In order to illustrate our approach we select an interval of time in which the SPV is relatively undisturbed (August 1979) and an interval of rapid SPV changes (October 1979). Our results provide new insights into the Lagrangian structure of the vertical extension of the stratospheric polar vortex and its evolution. Our results also show complex Lagrangian patterns indicative of strong mixing processes in the upper troposphere and lower stratosphere. Finally, during the transition to summer in the late spring, we illustrate the vertical structure of two counterrotating vortices, one the polar and the other an emerging one, and the invariant separatrix that divides them.

Toroidal regularization of the guiding center Lagrangian

DOE PAGES

Burby, J. W.; Ellison, C. L.

2017-11-22

In the Lagrangian theory of guiding center motion, an effective magnetic field B* = B+ (m/e)v ∥∇ x b appears prominently in the equations of motion. Because the parallel component of this field can vanish, there is a range of parallel velocities where the Lagrangian guiding center equations of motion are either ill-defined or very badly behaved. Moreover, the velocity dependence of B* greatly complicates the identification of canonical variables and therefore the formulation of symplectic integrators for guiding center dynamics. Here, this letter introduces a simple coordinate transformation that alleviates both these problems simultaneously. In the new coordinates, themore » Liouville volume element is equal to the toroidal contravariant component of the magnetic field. Consequently, the large-velocity singularity is completely eliminated. Moreover, passing from the new coordinate system to canonical coordinates is extremely simple, even if the magnetic field is devoid of flux surfaces. We demonstrate the utility of this approach in regularizing the guiding center Lagrangian by presenting a new and stable one-step variational integrator for guiding centers moving in arbitrary time-dependent electromagnetic fields.« less

Toroidal regularization of the guiding center Lagrangian

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

Burby, J. W.; Ellison, C. L.

In the Lagrangian theory of guiding center motion, an effective magnetic field B* = B+ (m/e)v ∥∇ x b appears prominently in the equations of motion. Because the parallel component of this field can vanish, there is a range of parallel velocities where the Lagrangian guiding center equations of motion are either ill-defined or very badly behaved. Moreover, the velocity dependence of B* greatly complicates the identification of canonical variables and therefore the formulation of symplectic integrators for guiding center dynamics. Here, this letter introduces a simple coordinate transformation that alleviates both these problems simultaneously. In the new coordinates, themore » Liouville volume element is equal to the toroidal contravariant component of the magnetic field. Consequently, the large-velocity singularity is completely eliminated. Moreover, passing from the new coordinate system to canonical coordinates is extremely simple, even if the magnetic field is devoid of flux surfaces. We demonstrate the utility of this approach in regularizing the guiding center Lagrangian by presenting a new and stable one-step variational integrator for guiding centers moving in arbitrary time-dependent electromagnetic fields.« less

Explicit symplectic algorithms based on generating functions for relativistic charged particle dynamics in time-dependent electromagnetic field

NASA Astrophysics Data System (ADS)

Zhang, Ruili; Wang, Yulei; He, Yang; Xiao, Jianyuan; Liu, Jian; Qin, Hong; Tang, Yifa

2018-02-01

Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. The numerical simulation of relativistic dynamics is often multi-scale and requires accurate long-term numerical simulations. Therefore, explicit symplectic algorithms are much more preferable than non-symplectic methods and implicit symplectic algorithms. In this paper, we employ the proper time and express the Hamiltonian as the sum of exactly solvable terms and product-separable terms in space-time coordinates. Then, we give the explicit symplectic algorithms based on the generating functions of orders 2 and 3 for relativistic dynamics of a charged particle. The methodology is not new, which has been applied to non-relativistic dynamics of charged particles, but the algorithm for relativistic dynamics has much significance in practical simulations, such as the secular simulation of runaway electrons in tokamaks.

The piecewise-linear predictor-corrector code - A Lagrangian-remap method for astrophysical flows

NASA Technical Reports Server (NTRS)

Lufkin, Eric A.; Hawley, John F.

1993-01-01

We describe a time-explicit finite-difference algorithm for solving the nonlinear fluid equations. The method is similar to existing Eulerian schemes in its use of operator-splitting and artificial viscosity, except that we solve the Lagrangian equations of motion with a predictor-corrector and then remap onto a fixed Eulerian grid. The remap is formulated to eliminate errors associated with coordinate singularities, with a general prescription for remaps of arbitrary order. We perform a comprehensive series of tests on standard problems. Self-convergence tests show that the code has a second-order rate of convergence in smooth, two-dimensional flow, with pressure forces, gravity, and curvilinear geometry included. While not as accurate on idealized problems as high-order Riemann-solving schemes, the predictor-corrector Lagrangian-remap code has great flexibility for application to a variety of astrophysical problems.

Direct reconstruction of pharmacokinetic parameters in dynamic fluorescence molecular tomography by the augmented Lagrangian method

NASA Astrophysics Data System (ADS)

Zhu, Dianwen; Zhang, Wei; Zhao, Yue; Li, Changqing

2016-03-01

Dynamic fluorescence molecular tomography (FMT) has the potential to quantify physiological or biochemical information, known as pharmacokinetic parameters, which are important for cancer detection, drug development and delivery etc. To image those parameters, there are indirect methods, which are easier to implement but tend to provide images with low signal-to-noise ratio, and direct methods, which model all the measurement noises together and are statistically more efficient. The direct reconstruction methods in dynamic FMT have attracted a lot of attention recently. However, the coupling of tomographic image reconstruction and nonlinearity of kinetic parameter estimation due to the compartment modeling has imposed a huge computational burden to the direct reconstruction of the kinetic parameters. In this paper, we propose to take advantage of both the direct and indirect reconstruction ideas through a variable splitting strategy under the augmented Lagrangian framework. Each iteration of the direct reconstruction is split into two steps: the dynamic FMT image reconstruction and the node-wise nonlinear least squares fitting of the pharmacokinetic parameter images. Through numerical simulation studies, we have found that the proposed algorithm can achieve good reconstruction results within a small amount of time. This will be the first step for a combined dynamic PET and FMT imaging in the future.

Dry intrusions: Lagrangian climatology and impact on the boundary layer

NASA Astrophysics Data System (ADS)

Raveh-Rubin, Shira; Wernli, Heini

2017-04-01

Dry air intrusions (DIs) are large-scale descending airstreams. A DI is typically referred to as a coherent airstream in the cold sector of an extratropical cyclone. Emerging evidence suggests that DIs are linked to severe surface wind gusts. However, there is yet no strict Lagrangian definition of DIs, and so their climatological frequency, dynamical characteristics as well as their seasonal and spatial distributions are unknown. Furthermore, the dynamical interaction between DIs and the planetary boundary layer is not fully understood. Here, we suggest a Lagrangian definition for DI air parcels, namely a minimum pressure increase along a trajectory of 400 hPa in 48 hours. Based on this criterion, the open questions are addressed by: (i) a novel global Lagrangian climatology for the ECMWF ERA-Interim reanalysis dataset for the years 1979-2014; (ii) a case study illustrating the interaction between DIs and the boundary layer. We find that DIs occur predominantly in winter. DIs coherently descend from the upper troposphere (their stratospheric origin is small), to the mid- and low levels, where they mix with their environment and diverge. Different physical characteristics typify DIs in the different regions and seasons. Finally, we demonstrate the different mechanisms by which DIs can destabilize the boundary layer and facilitate the formation of strong surface winds.

Nonpolynomial Lagrangian approach to regular black holes

NASA Astrophysics Data System (ADS)

Colléaux, Aimeric; Chinaglia, Stefano; Zerbini, Sergio

We present a review on Lagrangian models admitting spherically symmetric regular black holes (RBHs), and cosmological bounce solutions. Nonlinear electrodynamics, nonpolynomial gravity, and fluid approaches are explained in details. They consist respectively in a gauge invariant generalization of the Maxwell-Lagrangian, in modifications of the Einstein-Hilbert action via nonpolynomial curvature invariants, and finally in the reconstruction of density profiles able to cure the central singularity of black holes. The nonpolynomial gravity curvature invariants have the special property to be second-order and polynomial in the metric field, in spherically symmetric spacetimes. Along the way, other models and results are discussed, and some general properties that RBHs should satisfy are mentioned. A covariant Sakharov criterion for the absence of singularities in dynamical spherically symmetric spacetimes is also proposed and checked for some examples of such regular metric fields.

Lagrangian analysis. Modern tool of the dynamics of solids

NASA Astrophysics Data System (ADS)

Cagnoux, J.; Chartagnac, P.; Hereil, P.; Perez, M.; Seaman, L.

Explosive metal-working, material synthesis under shock loading, terminal ballistics, and explosive rock-blasting, are some of the civil and military fields of activity that call for a wider knowledge about the behavior of materials subjected to strong dynamic pressures. It is in these fields that Lagrangian analysis methods, the subject of this work, prove to be a useful investigative tool for the physicist. Lagrangian analysis was developed around 1970 by Fowles and Williams. The idea is based on the integration of the conservation equations of mechanics using stress or particle velocity records obtained by means of transducers placed in the path of a stress wave. In this way, all the kinematical and mechanical quantities contained in the conservation equations are obtained. In the first chapter the authors introduce the mathematical tools used to analyze plane and spherical one-dimensional motions. For plane motion, they describe the mathematical analysis methods pertinent to the three regimes of wave propagation encountered : the non-attenuating unsteady wave, the simple wave, and the attenuating unsteady wave. In each of these regimes, cases are treated for which either stress or particle velocity records are initially available. The authors insist that one or the other groups of data (stress and particle velocity) are sufficient to integrate the conservation equations in the case of the plane motion when both groups of data are necessary in the case of the spherical motion. However, in spite of this additional difficulty, Lagrangian analysis of the spherical motion remains particularly interesting for the physicist because it allows access to the behavior of the material under deformation processes other than that imposed by plane one-dimensional motion. The methods expounded in the first chapter are based on Lagrangian measurement of particle velocity and stress in relation to time in a material compressed by a plane or spherical dilatational wave. The

A Lagrangian model of Copepod dynamics in turbulent flows

NASA Astrophysics Data System (ADS)

Ardeshiri, Hamidreza; Benkeddad, Ibtissem; Schmitt, Francois G.; Souissi, Sami; Toschi, Federico; Calzavarini, Enrico

2016-04-01

Planktonic copepods are small crustaceans that have the ability to swim by quick powerful jumps. Such an aptness is used to escape from high shear regions, which may be caused either by flow perturbations, produced by a large predator such as fish larave, or by the inherent highly turbulent dynamics of the ocean. Through a combined experimental and numerical study, we investigate the impact of jumping behaviour on the small-scale patchiness of copepods in a turbulent environment. Recorded velocity tracks of copepods displaying escape response jumps in still water are used to define and tune a Lagrangian Copepod (LC) model. The model is further employed to simulate the behaviour of thousands of copepods in a fully developed hydrodynamic turbulent flow obtained by direct numerical simulation of the Navier-Stokes equations. First, we show that the LC velocity statistics is in qualitative agreement with available experimental observations of copepods in turbulence. Second, we quantify the clustering of LC, via the fractal dimension D2. We show that D2 can be as low as 2.3, corresponding to local sheetlike aggregates, and that it critically depends on the shear-rate sensitivity of the proposed LC model. We further investigate the effect of jump intensity, jump orientation and geometrical aspect ratio of the copepods on the small-scale spatial distribution. Possible ecological implications of the observed clustering on encounter rates and mating success are discussed.

Form of the manifestly covariant Lagrangian

NASA Astrophysics Data System (ADS)

Johns, Oliver Davis

1985-10-01

The preferred form for the manifestly covariant Lagrangian function of a single, charged particle in a given electromagnetic field is the subject of some disagreement in the textbooks. Some authors use a ``homogeneous'' Lagrangian and others use a ``modified'' form in which the covariant Hamiltonian function is made to be nonzero. We argue in favor of the ``homogeneous'' form. We show that the covariant Lagrangian theories can be understood only if one is careful to distinguish quantities evaluated on the varied (in the sense of the calculus of variations) world lines from quantities evaluated on the unvaried world lines. By making this distinction, we are able to derive the Hamilton-Jacobi and Klein-Gordon equations from the ``homogeneous'' Lagrangian, even though the covariant Hamiltonian function is identically zero on all world lines. The derivation of the Klein-Gordon equation in particular gives Lagrangian theoretical support to the derivations found in standard quantum texts, and is also shown to be consistent with the Feynman path-integral method. We conclude that the ``homogeneous'' Lagrangian is a completely adequate basis for covariant Lagrangian theory both in classical and quantum mechanics. The article also explores the analogy with the Fermat theorem of optics, and illustrates a simple invariant notation for the Lagrangian and other four-vector equations.

Getting Things Sorted With Lagrangian Coherent Structures

NASA Astrophysics Data System (ADS)

Atis, Severine; Peacock, Thomas; Environmental Dynamics Laboratory Team

2014-11-01

The dispersion of a tracer in a fluid flow is influenced by the Lagrangian motion of fluid elements. Even in laminar regimes, the irregular chaotic behavior of a fluid flow can lead to effective stirring that rapidly redistributes a tracer throughout the domain. For flows with arbitrary time-dependence, the modern approach of Lagrangian Coherent Structures (LCSs) provide a method for identifying the key material lines that organize flow transport. When the advected tracer particles possess a finite size and nontrivial shape, however, their dynamics can differ markedly from passive tracers, thus affecting the dispersion phenomena. We present details of numerical simulations and laboratory experiments that investigate the behavior of finite size particles in 2-dimensional chaotic flows. We show that the shape and the size of the particles alter the underlying LCSs, facilitating segregation between tracers of different shape in the same flow field.

Lagrangian Observations and Modeling of Marine Larvae

NASA Astrophysics Data System (ADS)

Paris, Claire B.; Irisson, Jean-Olivier

2017-04-01

Just within the past two decades, studies on the early-life history stages of marine organisms have led to new paradigms in population dynamics. Unlike passive plant seeds that are transported by the wind or by animals, marine larvae have motor and sensory capabilities. As a result, marine larvae have a tremendous capacity to actively influence their dispersal. This is continuously revealed as we develop new techniques to observe larvae in their natural environment and begin to understand their ability to detect cues throughout ontogeny, process the information, and use it to ride ocean currents and navigate their way back home, or to a place like home. We present innovative in situ and numerical modeling approaches developed to understand the underlying mechanisms of larval transport in the ocean. We describe a novel concept of a Lagrangian platform, the Drifting In Situ Chamber (DISC), designed to observe and quantify complex larval behaviors and their interactions with the pelagic environment. We give a brief history of larval ecology research with the DISC, showing that swimming is directional in most species, guided by cues as diverse as the position of the sun or the underwater soundscape, and even that (unlike humans!) larvae orient better and swim faster when moving as a group. The observed Lagrangian behavior of individual larvae are directly implemented in the Connectivity Modeling System (CMS), an open source Lagrangian tracking application. Simulations help demonstrate the impact that larval behavior has compared to passive Lagrangian trajectories. These methodologies are already the base of exciting findings and are promising tools for documenting and simulating the behavior of other small pelagic organisms, forecasting their migration in a changing ocean.

Gravitational Lagrangians, Mach's Principle, and the Equivalence Principle in an Expanding Universe

NASA Astrophysics Data System (ADS)

Essén, Hanno

2014-08-01

Gravitational Lagrangians as derived by Fock for the Einstein-Infeld-Hoffmann approach, and by Kennedy assuming only a fourth rank tensor interaction, contain long range interactions. Here we investigate how these affect the local dynamics when integrated over an expanding universe out to the Hubble radius. Taking the cosmic expansion velocity into account in a heuristic manner it is found that these long range interactions imply Mach's principle, provided the universe has the critical density, and that mass is renormalized. Suitable higher order additions to the Lagrangians make the formalism consistent with the equivalence principle.

Unstructured Finite Elements and Dynamic Meshing for Explicit Phase Tracking in Multiphase Problems

NASA Astrophysics Data System (ADS)

Chandra, Anirban; Yang, Fan; Zhang, Yu; Shams, Ehsan; Sahni, Onkar; Oberai, Assad; Shephard, Mark

2017-11-01

Multi-phase processes involving phase change at interfaces, such as evaporation of a liquid or combustion of a solid, represent an interesting class of problems with varied applications. Large density ratio across phases, discontinuous fields at the interface and rapidly evolving geometries are some of the inherent challenges which influence the numerical modeling of multi-phase phase change problems. In this work, a mathematically consistent and robust computational approach to address these issues is presented. We use stabilized finite element methods on mixed topology unstructured grids for solving the compressible Navier-Stokes equations. Appropriate jump conditions derived from conservations laws across the interface are handled by using discontinuous interpolations, while the continuity of temperature and tangential velocity is enforced using a penalty parameter. The arbitrary Lagrangian-Eulerian (ALE) technique is utilized to explicitly track the interface motion. Mesh at the interface is constrained to move with the interface while elsewhere it is moved using the linear elasticity analogy. Repositioning is applied to the layered mesh that maintains its structure and normal resolution. In addition, mesh modification is used to preserve the quality of the volumetric mesh. This work is supported by the U.S. Army Grants W911NF1410301 and W911NF16C0117.

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics.

PubMed

Armen, Roger S; Chen, Jianhan; Brooks, Charles L

2009-10-13

Incorporating receptor flexibility into molecular docking should improve results for flexible proteins. However, the incorporation of explicit all-atom flexibility with molecular dynamics for the entire protein chain may also introduce significant error and "noise" that could decrease docking accuracy and deteriorate the ability of a scoring function to rank native-like poses. We address this apparent paradox by comparing the success of several flexible receptor models in cross-docking and multiple receptor ensemble docking for p38α mitogen-activated protein (MAP) kinase. Explicit all-atom receptor flexibility has been incorporated into a CHARMM-based molecular docking method (CDOCKER) using both molecular dynamics (MD) and torsion angle molecular dynamics (TAMD) for the refinement of predicted protein-ligand binding geometries. These flexible receptor models have been evaluated, and the accuracy and efficiency of TAMD sampling is directly compared to MD sampling. Several flexible receptor models are compared, encompassing flexible side chains, flexible loops, multiple flexible backbone segments, and treatment of the entire chain as flexible. We find that although including side chain and some backbone flexibility is required for improved docking accuracy as expected, docking accuracy also diminishes as additional and unnecessary receptor flexibility is included into the conformational search space. Ensemble docking results demonstrate that including protein flexibility leads to to improved agreement with binding data for 227 active compounds. This comparison also demonstrates that a flexible receptor model enriches high affinity compound identification without significantly increasing the number of false positives from low affinity compounds.

Explicit high-order non-canonical symplectic particle-in-cell algorithms for Vlasov-Maxwell systems

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

Xiao, Jianyuan; Qin, Hong; Liu, Jian

2015-11-01

Explicit high-order non-canonical symplectic particle-in-cell algorithms for classical particle-field systems governed by the Vlasov-Maxwell equations are developed. The algorithms conserve a discrete non-canonical symplectic structure derived from the Lagrangian of the particle-field system, which is naturally discrete in particles. The electromagnetic field is spatially discretized using the method of discrete exterior calculus with high-order interpolating differential forms for a cubic grid. The resulting time-domain Lagrangian assumes a non-canonical symplectic structure. It is also gauge invariant and conserves charge. The system is then solved using a structure-preserving splitting method discovered by He et al. [preprint arXiv: 1505.06076 (2015)], which produces fivemore » exactly soluble sub-systems, and high-order structure-preserving algorithms follow by combinations. The explicit, high-order, and conservative nature of the algorithms is especially suitable for long-term simulations of particle-field systems with extremely large number of degrees of freedom on massively parallel supercomputers. The algorithms have been tested and verified by the two physics problems, i.e., the nonlinear Landau damping and the electron Bernstein wave. (C) 2015 AIP Publishing LLC.« less

An overview of a Lagrangian method for analysis of animal wake dynamics.

PubMed

Peng, Jifeng; Dabiri, John O

2008-01-01

The fluid dynamic analysis of animal wakes is becoming increasingly popular in studies of animal swimming and flying, due in part to the development of quantitative flow visualization techniques such as digital particle imaging velocimetry (DPIV). In most studies, quasi-steady flow is assumed and the flow analysis is based on velocity and/or vorticity fields measured at a single time instant during the stroke cycle. The assumption of quasi-steady flow leads to neglect of unsteady (time-dependent) wake vortex added-mass effects, which can contribute significantly to the instantaneous locomotive forces. In this paper we review a Lagrangian approach recently introduced to determine unsteady wake vortex structure by tracking the trajectories of individual fluid particles in the flow, rather than by analyzing the velocity/vorticity fields at fixed locations and single instants in time as in the Eulerian perspective. Once the momentum of the wake vortex and its added mass are determined, the corresponding unsteady locomotive forces can be quantified. Unlike previous studies that estimated the time-averaged forces over the stroke cycle, this approach enables study of how instantaneous locomotive forces evolve over time. The utility of this method for analyses of DPIV velocity measurements is explored, with the goal of demonstrating its applicability to data that are typically available to investigators studying animal swimming and flying. The methods are equally applicable to computational fluid dynamics studies where velocity field calculations are available.

"Lagrangian" for a Non-Lagrangian Field Theory with N=2 Supersymmetry.

PubMed

Gadde, Abhijit; Razamat, Shlomo S; Willett, Brian

2015-10-23

We suggest that at least some of the strongly coupled N=2 quantum field theories in 4D can have a nonconformal N=1 Lagrangian description flowing to them at low energies. In particular, we construct such a description for the N=2 rank one superconformal field theory with E(6) flavor symmetry, for which a Lagrangian description was previously unavailable. We utilize this description to compute several supersymmetric partition functions.

Eulerian-Lagrangian Simulations of Transonic Flutter Instabilities

NASA Technical Reports Server (NTRS)

Bendiksen, Oddvar O.

1994-01-01

This paper presents an overview of recent applications of Eulerian-Lagrangian computational schemes in simulating transonic flutter instabilities. This approach, the fluid-structure system is treated as a single continuum dynamics problem, by switching from an Eulerian to a Lagrangian formulation at the fluid-structure boundary. This computational approach effectively eliminates the phase integration errors associated with previous methods, where the fluid and structure are integrated sequentially using different schemes. The formulation is based on Hamilton's Principle in mixed coordinates, and both finite volume and finite element discretization schemes are considered. Results from numerical simulations of transonic flutter instabilities are presented for isolated wings, thin panels, and turbomachinery blades. The results suggest that the method is capable of reproducing the energy exchange between the fluid and the structure with significantly less error than existing methods. Localized flutter modes and panel flutter modes involving traveling waves can also be simulated effectively with no a priori knowledge of the type of instability involved.

The Hamiltonian and Lagrangian approaches to the dynamics of nonholonomic systems

NASA Astrophysics Data System (ADS)

Koon, Wang Sang; Marsden, Jerrold E.

1997-08-01

This paper compares the Hamiltonian approach to systems with nonholonomic constraints (see [31, 2, 4, 29] and references therein) with the Lagrangian approach (see [16, 27, 9]). There are many differences in the approaches and each has its own advantages; some structures have been discovered on one side and their analogues on the other side are interesting to clarify. For example, the momentum equation and the reconstruction equation were first found on the Lagrangian side and are useful for the control theory of these systems, while the failure of the reduced two-form to be closed (i.e., the failure of the Poisson bracket to satisfy the Jacobi identity) was first noticed on the Hamiltonian side. Clarifying the relation between these approaches is important for the future development of the control theory and stability and bifurcation theory for such systems. In addition to this work, we treat, in this unified framework, a simplified model of the bicycle (see [12, 13]), which is an important underactuated (nonminimum phase) control system.

Constrained optimization framework for interface-aware sub-scale dynamics models for voids closure in Lagrangian hydrodynamics

DOE PAGES

Barlow, Andrew; Klima, Matej; Shashkov, Mikhail

2018-04-02

In hydrocodes, voids are used to represent vacuum and model free boundaries between vacuum and real materials. We give a systematic description of a new treatment of void closure in the framework of the multimaterial arbitrary Lagrangian–Eulerian (ALE) methods. This includes a new formulation of the interface-aware sub-scale-dynamics (IA-SSD) closure model for multimaterial cells with voids, which is used in the Lagrangian stage of our indirect ALE scheme. The results of the comprehensive testing of the new model are presented for one- and two-dimensional multimaterial calculations in the presence of voids. Finally, we also present a sneak peek of amore » realistic shaped charge calculation in the presence of voids and solids.« less

Constrained optimization framework for interface-aware sub-scale dynamics models for voids closure in Lagrangian hydrodynamics

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

Barlow, Andrew; Klima, Matej; Shashkov, Mikhail

In hydrocodes, voids are used to represent vacuum and model free boundaries between vacuum and real materials. We give a systematic description of a new treatment of void closure in the framework of the multimaterial arbitrary Lagrangian–Eulerian (ALE) methods. This includes a new formulation of the interface-aware sub-scale-dynamics (IA-SSD) closure model for multimaterial cells with voids, which is used in the Lagrangian stage of our indirect ALE scheme. The results of the comprehensive testing of the new model are presented for one- and two-dimensional multimaterial calculations in the presence of voids. Finally, we also present a sneak peek of amore » realistic shaped charge calculation in the presence of voids and solids.« less

Novel application of explicit dynamics occupancy models to ongoing aquatic invasions

USGS Publications Warehouse

Sepulveda, Adam J.

2018-01-01

Identification of suitable habitats, where invasive species can establish, is an important step towards controlling their spread. Accurate identification is difficult for new or slow invaders because unoccupied habitats may be suitable, given enough time for dispersal, while occupied habitats may prove to be unsuitable for establishment.To identify the suitable habitat of a recent invader, I used an explicit dynamics occupancy modelling framework to evaluate habitat covariates related to successful and failed establishments of American bullfrogs (Lithobates catesbeianus) within the Yellowstone River floodplain of Montana, USA from 2012-2016.During this five-year period, bullfrogs failed to establish at most sites they colonized. Bullfrog establishment was most likely to occur and least likely to fail at sites closest to human-modified ponds and lakes and those with emergent vegetation. These habitat covariates were generally associated with the presence of permanent water.Suitable habitat for bullfrog establishment is abundant in the Yellowstone River floodplain, though many sites with suitable habitat remain uncolonized. Thus, the maximum distribution of bullfrogs is much greater than their current distribution.Synthesis and applications. Focused control efforts on habitats with or proximate to permanent waters are most likely to reduce the potential for invasive bullfrog establishment and spread in the Yellowstone River. The novel application of explicit dynamics occupancy models is a useful and widely applicable tool for guiding management efforts towards those habitats where new or slow invaders are most likely to establish and persist.

Lagrangian averaging with geodesic mean

NASA Astrophysics Data System (ADS)

Oliver, Marcel

2017-11-01

This paper revisits the derivation of the Lagrangian averaged Euler (LAE), or Euler-α equations in the light of an intrinsic definition of the averaged flow map as the geodesic mean on the volume-preserving diffeomorphism group. Under the additional assumption that first-order fluctuations are statistically isotropic and transported by the mean flow as a vector field, averaging of the kinetic energy Lagrangian of an ideal fluid yields the LAE Lagrangian. The derivation presented here assumes a Euclidean spatial domain without boundaries.

Lagrangian averaging with geodesic mean.

PubMed

Oliver, Marcel

2017-11-01

This paper revisits the derivation of the Lagrangian averaged Euler (LAE), or Euler- α equations in the light of an intrinsic definition of the averaged flow map as the geodesic mean on the volume-preserving diffeomorphism group. Under the additional assumption that first-order fluctuations are statistically isotropic and transported by the mean flow as a vector field, averaging of the kinetic energy Lagrangian of an ideal fluid yields the LAE Lagrangian. The derivation presented here assumes a Euclidean spatial domain without boundaries.

Lagrangian geometrical optics of nonadiabatic vector waves and spin particles

DOE PAGES

Ruiz, D. E.; Dodin, I. Y.

2015-07-29

Linear vector waves, both quantum and classical, experience polarization-driven bending of ray trajectories and polarization dynamics that can be interpreted as the precession of the "wave spin". Here, both phenomena are governed by an effective gauge Hamiltonian vanishing in leading-order geometrical optics. This gauge Hamiltonian can be recognized as a generalization of the Stern-Gerlach Hamiltonian that is commonly known for spin-1/2 quantum particles. The corresponding reduced Lagrangians for continuous nondissipative waves and their geometrical-optics rays are derived from the fundamental wave Lagrangian. The resulting Euler-Lagrange equations can describe simultaneous interactions of N resonant modes, where N is arbitrary, and leadmore » to equations for the wave spin, which happens to be an (N 2 - 1)-dimensional spin vector. As a special case, classical equations for a Dirac particle (N = 2) are deduced formally, without introducing additional postulates or interpretations, from the Dirac quantum Lagrangian with the Pauli term. The model reproduces the Bargmann-Michel-Telegdi equations with added Stern-Gerlach force.« less

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics

PubMed Central

Armen, Roger S.; Chen, Jianhan; Brooks, Charles L.

2009-01-01

Incorporating receptor flexibility into molecular docking should improve results for flexible proteins. However, the incorporation of explicit all-atom flexibility with molecular dynamics for the entire protein chain may also introduce significant error and “noise” that could decrease docking accuracy and deteriorate the ability of a scoring function to rank native-like poses. We address this apparent paradox by comparing the success of several flexible receptor models in cross-docking and multiple receptor ensemble docking for p38α mitogen-activated protein (MAP) kinase. Explicit all-atom receptor flexibility has been incorporated into a CHARMM-based molecular docking method (CDOCKER) using both molecular dynamics (MD) and torsion angle molecular dynamics (TAMD) for the refinement of predicted protein-ligand binding geometries. These flexible receptor models have been evaluated, and the accuracy and efficiency of TAMD sampling is directly compared to MD sampling. Several flexible receptor models are compared, encompassing flexible side chains, flexible loops, multiple flexible backbone segments, and treatment of the entire chain as flexible. We find that although including side chain and some backbone flexibility is required for improved docking accuracy as expected, docking accuracy also diminishes as additional and unnecessary receptor flexibility is included into the conformational search space. Ensemble docking results demonstrate that including protein flexibility leads to to improved agreement with binding data for 227 active compounds. This comparison also demonstrates that a flexible receptor model enriches high affinity compound identification without significantly increasing the number of false positives from low affinity compounds. PMID:20160879

A Globally Convergent Augmented Lagrangian Pattern Search Algorithm for Optimization with General Constraints and Simple Bounds

NASA Technical Reports Server (NTRS)

Lewis, Robert Michael; Torczon, Virginia

1998-01-01

We give a pattern search adaptation of an augmented Lagrangian method due to Conn, Gould, and Toint. The algorithm proceeds by successive bound constrained minimization of an augmented Lagrangian. In the pattern search adaptation we solve this subproblem approximately using a bound constrained pattern search method. The stopping criterion proposed by Conn, Gould, and Toint for the solution of this subproblem requires explicit knowledge of derivatives. Such information is presumed absent in pattern search methods; however, we show how we can replace this with a stopping criterion based on the pattern size in a way that preserves the convergence properties of the original algorithm. In this way we proceed by successive, inexact, bound constrained minimization without knowing exactly how inexact the minimization is. So far as we know, this is the first provably convergent direct search method for general nonlinear programming.

Cognitive conflict without explicit conflict monitoring in a dynamical agent.

PubMed

Ward, Robert; Ward, Ronnie

2006-11-01

We examine mechanisms for resolving cognitive conflict in an embodied, situated, and dynamic agent, developed through an evolutionary learning process. The agent was required to solve problems of response conflict in a dual-target "catching" task, focusing response on one of the targets while ignoring the other. Conflict in the agent was revealed at the behavioral level in terms of increased latencies to the second target. This behavioral interference was correlated to peak violations of the network's stable state equation. At the level of the agent's neural network, peak violations were also correlated to periods of disagreement in source inputs to the agent's motor effectors. Despite observing conflict at these numerous levels, we did not find any explicit conflict monitoring mechanisms within the agent. We instead found evidence of a distributed conflict management system, characterized by competitive sources within the network. In contrast to the conflict monitoring hypothesis [Botvinick, M. M., Braver, T. S., Barch, D. M., Carter, C. S., & Cohen, J. D. (2001). Conflict monitoring and cognitive control. Psychological Review, 108(3), 624-652], this agent demonstrates that resolution of cognitive conflict does not require explicit conflict monitoring. We consider the implications of our results for the conflict monitoring hypothesis.

Sigma decomposition: the CP-odd Lagrangian

NASA Astrophysics Data System (ADS)

Hierro, I. M.; Merlo, L.; Rigolin, S.

2016-04-01

In Alonso et al., JHEP 12 (2014) 034, the CP-even sector of the effective chiral Lagrangian for a generic composite Higgs model with a symmetric coset has been constructed, up to four momenta. In this paper, the CP-odd couplings are studied within the same context. If only the Standard Model bosonic sources of custodial symmetry breaking are considered, then at most six independent operators form a basis. One of them is the weak- θ term linked to non-perturbative sources of CP violation, while the others describe CP-odd perturbative couplings between the Standard Model gauge bosons and an Higgs-like scalar belonging to the Goldstone boson sector. The procedure is then applied to three distinct exemplifying frameworks: the original SU(5)/SO(5) Georgi-Kaplan model, the minimal custodial-preserving SO(5)/SO(4) model and the minimal SU(3)/(SU(2) × U(1)) model, which intrinsically breaks custodial symmetry. Moreover, the projection of the high-energy electroweak effective theory to the low-energy chiral effective Lagrangian for a dynamical Higgs is performed, uncovering strong relations between the operator coefficients and pinpointing the differences with the elementary Higgs scenario.

Unambiguous formalism for higher order Lagrangian field theories

NASA Astrophysics Data System (ADS)

Campos, Cédric M.; de León, Manuel; Martín de Diego, David; Vankerschaver, Joris

2009-11-01

The aim of this paper is to propose an unambiguous intrinsic formalism for higher order field theories which avoids the arbitrariness in the generalization of the conventional description of field theories, and implies the existence of different Cartan forms and Legendre transformations. We propose a differential-geometric setting for the dynamics of a higher order field theory, based on the Skinner and Rusk formalism for mechanics. This approach incorporates aspects of both the Lagrangian and the Hamiltonian description, since the field equations are formulated using the Lagrangian on a higher order jet bundle and the canonical multisymplectic form on its affine dual. As both of these objects are uniquely defined, the Skinner-Rusk approach has the advantage that it does not suffer from the arbitrariness in conventional descriptions. The result is that we obtain a unique and global intrinsic version of the Euler-Lagrange equations for higher order field theories. Several examples illustrate our construction.

Lagrangian postprocessing of computational hemodynamics.

PubMed

Shadden, Shawn C; Arzani, Amirhossein

2015-01-01

Recent advances in imaging, modeling, and computing have rapidly expanded our capabilities to model hemodynamics in the large vessels (heart, arteries, and veins). This data encodes a wealth of information that is often under-utilized. Modeling (and measuring) blood flow in the large vessels typically amounts to solving for the time-varying velocity field in a region of interest. Flow in the heart and larger arteries is often complex, and velocity field data provides a starting point for investigating the hemodynamics. This data can be used to perform Lagrangian particle tracking, and other Lagrangian-based postprocessing. As described herein, Lagrangian methods are necessary to understand inherently transient hemodynamic conditions from the fluid mechanics perspective, and to properly understand the biomechanical factors that lead to acute and gradual changes of vascular function and health. The goal of the present paper is to review Lagrangian methods that have been used in post-processing velocity data of cardiovascular flows.

Lagrangian postprocessing of computational hemodynamics

PubMed Central

Shadden, Shawn C.; Arzani, Amirhossein

2014-01-01

Recent advances in imaging, modeling and computing have rapidly expanded our capabilities to model hemodynamics in the large vessels (heart, arteries and veins). This data encodes a wealth of information that is often under-utilized. Modeling (and measuring) blood flow in the large vessels typically amounts to solving for the time-varying velocity field in a region of interest. Flow in the heart and larger arteries is often complex, and velocity field data provides a starting point for investigating the hemodynamics. This data can be used to perform Lagrangian particle tracking, and other Lagrangian-based postprocessing. As described herein, Lagrangian methods are necessary to understand inherently transient hemodynamic conditions from the fluid mechanics perspective, and to properly understand the biomechanical factors that lead to acute and gradual changes of vascular function and health. The goal of the present paper is to review Lagrangian methods that have been used in post-processing velocity data of cardiovascular flows. PMID:25059889

Nonlinear dynamics of steep surface waves as derived from a Lagrangian

NASA Astrophysics Data System (ADS)

Longuet-Higgins, Michael

1999-11-01

A simple and natural method for calculating the deformation of surface gravity waves on deep water was recently formulated by A.M. Balk (1996). The equations of motion are derived from a Lagrangian (T-V) where T and V are the kinetic and potential energies, expressed in terms of the Fourier coefficients a_n(t) of the motion in an auxiliary half-space. The method has certain advantages over the more usual Hamiltonian equations: (1) The expressions for T and V are of finite order N <= 4 in the Fourier coefficients a_n(t) and their rates of change dota(t); (2) the constants in these expressions are low integers, mainly ± 1 or 0; (3) breaking or overturning waves are described by single-valued functions of a parameter. The analysis leads to dynamical equations for än of the form sumj P_ij äj = Qi (a, ; dota) (P_ij and Qi being polynomials of low degree in the coefficients a_n) which can in general be solved to allow time-stepping to proceed. Conveniently, the determinant Δ of P_ij is found to factorise. Some examples will be discussed, particularly the case of standing waves, when the coefficients a_n(t) are all real. The phenomena of ``flip through'' and jet formation are of special interest.

a Marker-Based Eulerian-Lagrangian Method for Multiphase Flow with Supersonic Combustion Applications

NASA Astrophysics Data System (ADS)

Fan, Xiaofeng; Wang, Jiangfeng

2016-06-01

The atomization of liquid fuel is a kind of intricate dynamic process from continuous phase to discrete phase. Procedures of fuel spray in supersonic flow are modeled with an Eulerian-Lagrangian computational fluid dynamics methodology. The method combines two distinct techniques and develops an integrated numerical simulation method to simulate the atomization processes. The traditional finite volume method based on stationary (Eulerian) Cartesian grid is used to resolve the flow field, and multi-component Navier-Stokes equations are adopted in present work, with accounting for the mass exchange and heat transfer occupied by vaporization process. The marker-based moving (Lagrangian) grid is utilized to depict the behavior of atomized liquid sprays injected into a gaseous environment, and discrete droplet model 13 is adopted. To verify the current approach, the proposed method is applied to simulate processes of liquid atomization in supersonic cross flow. Three classic breakup models, TAB model, wave model and K-H/R-T hybrid model, are discussed. The numerical results are compared with multiple perspectives quantitatively, including spray penetration height and droplet size distribution. In addition, the complex flow field structures induced by the presence of liquid spray are illustrated and discussed. It is validated that the maker-based Eulerian-Lagrangian method is effective and reliable.

Option volatility and the acceleration Lagrangian

NASA Astrophysics Data System (ADS)

Baaquie, Belal E.; Cao, Yang

2014-01-01

This paper develops a volatility formula for option on an asset from an acceleration Lagrangian model and the formula is calibrated with market data. The Black-Scholes model is a simpler case that has a velocity dependent Lagrangian. The acceleration Lagrangian is defined, and the classical solution of the system in Euclidean time is solved by choosing proper boundary conditions. The conditional probability distribution of final position given the initial position is obtained from the transition amplitude. The volatility is the standard deviation of the conditional probability distribution. Using the conditional probability and the path integral method, the martingale condition is applied, and one of the parameters in the Lagrangian is fixed. The call option price is obtained using the conditional probability and the path integral method.

Statistical Decoupling of a Lagrangian Fluid Parcel in Newtonian Cosmology

NASA Astrophysics Data System (ADS)

Wang, Xin; Szalay, Alex

2016-03-01

The Lagrangian dynamics of a single fluid element within a self-gravitational matter field is intrinsically non-local due to the presence of the tidal force. This complicates the theoretical investigation of the nonlinear evolution of various cosmic objects, e.g., dark matter halos, in the context of Lagrangian fluid dynamics, since fluid parcels with given initial density and shape may evolve differently depending on their environments. In this paper, we provide a statistical solution that could decouple this environmental dependence. After deriving the evolution equation for the probability distribution of the matter field, our method produces a set of closed ordinary differential equations whose solution is uniquely determined by the initial condition of the fluid element. Mathematically, it corresponds to the projected characteristic curve of the transport equation of the density-weighted probability density function (ρPDF). Consequently it is guaranteed that the one-point ρPDF would be preserved by evolving these local, yet nonlinear, curves with the same set of initial data as the real system. Physically, these trajectories describe the mean evolution averaged over all environments by substituting the tidal tensor with its conditional average. For Gaussian distributed dynamical variables, this mean tidal tensor is simply proportional to the velocity shear tensor, and the dynamical system would recover the prediction of the Zel’dovich approximation (ZA) with the further assumption of the linearized continuity equation. For a weakly non-Gaussian field, the averaged tidal tensor could be expanded perturbatively as a function of all relevant dynamical variables whose coefficients are determined by the statistics of the field.

Stochastic modeling of Lagrangian accelerations

NASA Astrophysics Data System (ADS)

Reynolds, Andy

2002-11-01

It is shown how Sawford's second-order Lagrangian stochastic model (Phys. Fluids A 3, 1577-1586, 1991) for fluid-particle accelerations can be combined with a model for the evolution of the dissipation rate (Pope and Chen, Phys. Fluids A 2, 1437-1449, 1990) to produce a Lagrangian stochastic model that is consistent with both the measured distribution of Lagrangian accelerations (La Porta et al., Nature 409, 1017-1019, 2001) and Kolmogorov's similarity theory. The later condition is found not to be satisfied when a constant dissipation rate is employed and consistency with prescribed acceleration statistics is enforced through fulfilment of a well-mixed condition.

Finite Element Simulation of a Space Shuttle Solid Rocket Booster Aft Skirt Splashdown Using an Arbitrary Lagrangian-Eulerian Approach

NASA Astrophysics Data System (ADS)

Melis, Matthew E.

2003-01-01

Explicit finite element techniques employing an Arbitrary Lagrangian-Eulerian (ALE) methodology, within the transient dynamic code LS-DYNA, are used to predict splashdown loads on a proposed replacement/upgrade of the hydrazine tanks on the thrust vector control system housed within the aft skirt of a Space Shuttle Solid Rocket Booster. Two preliminary studies are performed prior to the full aft skirt analysis: An analysis of the proposed tank impacting water without supporting aft skirt structure, and an analysis of space capsule water drop tests conducted at NASA's Langley Research Center. Results from the preliminary studies provide confidence that useful predictions can be made by applying the ALE methodology to a detailed analysis of a 26-degree section of the skirt with proposed tank attached. Results for all three studies are presented and compared to limited experimental data. The challenges of using the LS-DYNA ALE capability for this type of analysis are discussed.

Finite Element Simulation of a Space Shuttle Solid Rocket Booster Aft Skirt Splashdown Using an Arbitrary Lagrangian-eulerian Approach

NASA Technical Reports Server (NTRS)

Melis, Matthew E.

2003-01-01

Explicit finite element techniques employing an Arbitrary Lagrangian-Eulerian (ALE) methodology, within the transient dynamic code LS-DYNA, are used to predict splashdown loads on a proposed replacement/upgrade of the hydrazine tanks on the thrust vector control system housed within the aft skirt of a Space Shuttle Solid Rocket Booster. Two preliminary studies are performed prior to the full aft skirt analysis: An analysis of the proposed tank impacting water without supporting aft skirt structure, and an analysis of space capsule water drop tests conducted at NASA's Langley Research Center. Results from the preliminary studies provide confidence that useful predictions can be made by applying the ALE methodology to a detailed analysis of a 26-degree section of the skirt with proposed tank attached. Results for all three studies are presented and compared to limited experimental data. The challenges of using the LS-DYNA ALE capability for this type of analysis are discussed.

Microscopic Lagrangian description of warm plasmas. I - Linear wave propagation. II - Nonlinear wave interactions

NASA Technical Reports Server (NTRS)

Kim, H.; Crawford, F. W.

1977-01-01

It is pointed out that the conventional iterative analysis of nonlinear plasma wave phenomena, which involves a direct use of Maxwell's equations and the equations describing the particle dynamics, leads to formidable theoretical and algebraic complexities, especially for warm plasmas. As an effective alternative, the Lagrangian method may be applied. It is shown how this method may be used in the microscopic description of small-signal wave propagation and in the study of nonlinear wave interactions. The linear theory is developed for an infinite, homogeneous, collisionless, warm magnetoplasma. A summary is presented of a perturbation expansion scheme described by Galloway and Kim (1971), and Lagrangians to third order in perturbation are considered. Attention is given to the averaged-Lagrangian density, the action-transfer and coupled-mode equations, and the general solution of the coupled-mode equations.

Arbitrary Lagrangian-Eulerian Method with Local Structured Adaptive Mesh Refinement for Modeling Shock Hydrodynamics

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

Anderson, R W; Pember, R B; Elliott, N S

2001-10-22

A new method that combines staggered grid Arbitrary Lagrangian-Eulerian (ALE) techniques with structured local adaptive mesh refinement (AMR) has been developed for solution of the Euler equations. This method facilitates the solution of problems currently at and beyond the boundary of soluble problems by traditional ALE methods by focusing computational resources where they are required through dynamic adaption. Many of the core issues involved in the development of the combined ALEAMR method hinge upon the integration of AMR with a staggered grid Lagrangian integration method. The novel components of the method are mainly driven by the need to reconcile traditionalmore » AMR techniques, which are typically employed on stationary meshes with cell-centered quantities, with the staggered grids and grid motion employed by Lagrangian methods. Numerical examples are presented which demonstrate the accuracy and efficiency of the method.« less

Alternative kinetic energy metrics for Lagrangian systems

NASA Astrophysics Data System (ADS)

Sarlet, W.; Prince, G.

2010-11-01

We examine Lagrangian systems on \\ {R}^n with standard kinetic energy terms for the possibility of additional, alternative Lagrangians with kinetic energy metrics different to the Euclidean one. Using the techniques of the inverse problem in the calculus of variations we find necessary and sufficient conditions for the existence of such Lagrangians. We illustrate the problem in two and three dimensions with quadratic and cubic potentials. As an aside we show that the well-known anomalous Lagrangians for the Coulomb problem can be removed by switching on a magnetic field, providing an appealing resolution of the ambiguous quantizations of the hydrogen atom.

Hamiltonian analysis for linearly acceleration-dependent Lagrangians

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

Cruz, Miguel, E-mail: miguelcruz02@uv.mx, E-mail: roussjgc@gmail.com, E-mail: molgado@fc.uaslp.mx, E-mail: efrojas@uv.mx; Gómez-Cortés, Rosario, E-mail: miguelcruz02@uv.mx, E-mail: roussjgc@gmail.com, E-mail: molgado@fc.uaslp.mx, E-mail: efrojas@uv.mx; Rojas, Efraín, E-mail: miguelcruz02@uv.mx, E-mail: roussjgc@gmail.com, E-mail: molgado@fc.uaslp.mx, E-mail: efrojas@uv.mx

2016-06-15

We study the constrained Ostrogradski-Hamilton framework for the equations of motion provided by mechanical systems described by second-order derivative actions with a linear dependence in the accelerations. We stress out the peculiar features provided by the surface terms arising for this type of theories and we discuss some important properties for this kind of actions in order to pave the way for the construction of a well defined quantum counterpart by means of canonical methods. In particular, we analyse in detail the constraint structure for these theories and its relation to the inherent conserved quantities where the associated energies togethermore » with a Noether charge may be identified. The constraint structure is fully analyzed without the introduction of auxiliary variables, as proposed in recent works involving higher order Lagrangians. Finally, we also provide some examples where our approach is explicitly applied and emphasize the way in which our original arrangement results in propitious for the Hamiltonian formulation of covariant field theories.« less

Lagrangian Statistics and Intermittency in Gulf of Mexico.

PubMed

Lin, Liru; Zhuang, Wei; Huang, Yongxiang

2017-12-12

Due to the nonlinear interaction between different flow patterns, for instance, ocean current, meso-scale eddies, waves, etc, the movement of ocean is extremely complex, where a multiscale statistics is then relevant. In this work, a high time-resolution velocity with a time step 15 minutes obtained by the Lagrangian drifter deployed in the Gulf of Mexico (GoM) from July 2012 to October 2012 is considered. The measured Lagrangian velocity correlation function shows a strong daily cycle due to the diurnal tidal cycle. The estimated Fourier power spectrum E(f) implies a dual-power-law behavior which is separated by the daily cycle. The corresponding scaling exponents are close to -1.75 and -2.75 respectively for the time scale larger (resp. 0.1 ≤ f ≤ 0.4 day -1 ) and smaller (resp. 2 ≤ f ≤ 8 day -1 ) than 1 day. A Hilbert-based approach is then applied to this data set to identify the possible multifractal property of the cascade process. The results show an intermittent dynamics for the time scale larger than 1 day, while a less intermittent dynamics for the time scale smaller than 1 day. It is speculated that the energy is partially injected via the diurnal tidal movement and then transferred to larger and small scales through a complex cascade process, which needs more studies in the near future.

An extended Lagrangian method

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing

1992-01-01

A unique formulation of describing fluid motion is presented. The method, referred to as 'extended Lagrangian method', is interesting from both theoretical and numerical points of view. The formulation offers accuracy in numerical solution by avoiding numerical diffusion resulting from mixing of fluxes in the Eulerian description. Meanwhile, it also avoids the inaccuracy incurred due to geometry and variable interpolations used by the previous Lagrangian methods. Unlike the Lagrangian method previously imposed which is valid only for supersonic flows, the present method is general and capable of treating subsonic flows as well as supersonic flows. The method proposed in this paper is robust and stable. It automatically adapts to flow features without resorting to clustering, thereby maintaining rather uniform grid spacing throughout and large time step. Moreover, the method is shown to resolve multi-dimensional discontinuities with a high level of accuracy, similar to that found in one-dimensional problems.

Frequency response function-based explicit framework for dynamic identification in human-structure systems

NASA Astrophysics Data System (ADS)

Wei, Xiaojun; Živanović, Stana

2018-05-01

The aim of this paper is to propose a novel theoretical framework for dynamic identification in a structure occupied by a single human. The framework enables the prediction of the dynamics of the human-structure system from the known properties of the individual system components, the identification of human body dynamics from the known dynamics of the empty structure and the human-structure system and the identification of the properties of the structure from the known dynamics of the human and the human-structure system. The novelty of the proposed framework is the provision of closed-form solutions in terms of frequency response functions obtained by curve fitting measured data. The advantages of the framework over existing methods are that there is neither need for nonlinear optimisation nor need for spatial/modal models of the empty structure and the human-structure system. In addition, the second-order perturbation method is employed to quantify the effect of uncertainties in human body dynamics on the dynamic identification of the empty structure and the human-structure system. The explicit formulation makes the method computationally efficient and straightforward to use. A series of numerical examples and experiments are provided to illustrate the working of the method.

Target Lagrangian kinematic simulation for particle-laden flows.

PubMed

Murray, S; Lightstone, M F; Tullis, S

2016-09-01

The target Lagrangian kinematic simulation method was motivated as a stochastic Lagrangian particle model that better synthesizes turbulence structure, relative to stochastic separated flow models. By this method, the trajectories of particles are constructed according to synthetic turbulent-like fields, which conform to a target Lagrangian integral timescale. In addition to recovering the expected Lagrangian properties of fluid tracers, this method is shown to reproduce the crossing trajectories and continuity effects, in agreement with an experimental benchmark.

Elements of Dynamics of a One-Dimensional Trapped Bose-Einstein Condensate Excited by a Time-Dependent Dimple: A Lagrangian Variational Approach

NASA Astrophysics Data System (ADS)

Sakhel, Asaad R.; Sakhel, Roger R.

2018-02-01

We examine the dynamics of a one-dimensional harmonically trapped Bose-Einstein condensate (BEC), induced by the addition of a dimple trap whose depth oscillates with time. For this purpose, the Lagrangian variational method (LVM) is applied to provide the required analytical equations. The goal is to provide an analytical explanation for the quasiperiodic oscillations of the BEC size at resonance, that is additional to the one given by Adhikari (J Phys B At Mol Opt Phys 36:1109, 2003). It is shown that LVM is able to reproduce instabilities in the dynamics along the same lines outlined by Lellouch et al. (Phys Rev X 7:021015, 2017). Moreover, it is found that at resonance the energy dynamics display ordered oscillations, whereas at off-resonance they tend to be chaotic. Further, by using the Poincare-Lindstedt method to solve the LVM equation of motion, the resulting solution is able to reproduce the quasiperiodic oscillations of the BEC.

Sensitivity Analysis of a Lagrangian Sea Ice Model

NASA Astrophysics Data System (ADS)

Rabatel, Matthias; Rampal, Pierre; Bertino, Laurent; Carrassi, Alberto; Jones, Christopher K. R. T.

2017-04-01

Large changes in the Arctic sea ice have been observed in the last decades in terms of the ice thickness, extension and drift. Understanding the mechanisms behind these changes is of paramount importance to enhance our modeling and forecasting capabilities. For 40 years, models have been developed to describe the non-linear dynamical response of the sea ice to a number of external and internal factors. Nevertheless, there still exists large deviations between predictions and observations. There are related to incorrect descriptions of the sea ice response and/or to the uncertainties about the different sources of information: parameters, initial and boundary conditions and external forcing. Data assimilation (DA) methods are used to combine observations with models, and there is nowadays an increasing interest of DA for sea-ice models and observations. We consider here the state-of-the art sea-ice model, neXtSIM te{Rampal2016a}, which is based on a time-varying Lagrangian mesh and makes use of the Elasto-Brittle rheology. Our ultimate goal is designing appropriate DA scheme for such a modelling facility. This contribution reports about the first milestone along this line: a sensitivity analysis in order to quantify forecast error to guide model development and to set basis for further Lagrangian DA methods. Specific features of the sea-ice dynamics in relation to the wind are thus analysed. Virtual buoys are deployed across the Arctic domain and their trajectories of motion are analysed. The simulated trajectories are also compared to real buoys trajectories observed. The model response is also compared with that one from a model version not including internal forcing to highlight the role of the rheology. Conclusions and perspectives for the general DA implementation are also discussed. \\bibitem{Rampal2016a} P. Rampal, S. Bouillon, E. Ólason, and M. Morlighem. ne{X}t{SIM}: a new {L}agrangian sea ice model. The Cryosphere, 10 (3): 1055-1073, 2016.

Lagrangian model of copepod dynamics: Clustering by escape jumps in turbulence

NASA Astrophysics Data System (ADS)

Ardeshiri, H.; Benkeddad, I.; Schmitt, F. G.; Souissi, S.; Toschi, F.; Calzavarini, E.

2016-04-01

Planktonic copepods are small crustaceans that have the ability to swim by quick powerful jumps. Such an aptness is used to escape from high shear regions, which may be caused either by flow perturbations, produced by a large predator (i.e., fish larvae), or by the inherent highly turbulent dynamics of the ocean. Through a combined experimental and numerical study, we investigate the impact of jumping behavior on the small-scale patchiness of copepods in a turbulent environment. Recorded velocity tracks of copepods displaying escape response jumps in still water are here used to define and tune a Lagrangian copepod (LC) model. The model is further employed to simulate the behavior of thousands of copepods in a fully developed hydrodynamic turbulent flow obtained by direct numerical simulation of the Navier-Stokes equations. First, we show that the LC velocity statistics is in qualitative agreement with available experimental observations of copepods in turbulence. Second, we quantify the clustering of LC, via the fractal dimension D2. We show that D2 can be as low as ˜2.3 and that it critically depends on the shear-rate sensitivity of the proposed LC model, in particular it exhibits a minimum in a narrow range of shear-rate values. We further investigate the effect of jump intensity, jump orientation, and geometrical aspect ratio of the copepods on the small-scale spatial distribution. At last, possible ecological implications of the observed clustering on encounter rates and mating success are discussed.

Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.

PubMed

Krause, Katharina; Klopper, Wim

2016-01-28

A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

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

Krause, Katharina; Klopper, Wim, E-mail: klopper@kit.edu

A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

STATISTICAL DECOUPLING OF A LAGRANGIAN FLUID PARCEL IN NEWTONIAN COSMOLOGY

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

Wang, Xin; Szalay, Alex, E-mail: xwang@cita.utoronto.ca

The Lagrangian dynamics of a single fluid element within a self-gravitational matter field is intrinsically non-local due to the presence of the tidal force. This complicates the theoretical investigation of the nonlinear evolution of various cosmic objects, e.g., dark matter halos, in the context of Lagrangian fluid dynamics, since fluid parcels with given initial density and shape may evolve differently depending on their environments. In this paper, we provide a statistical solution that could decouple this environmental dependence. After deriving the evolution equation for the probability distribution of the matter field, our method produces a set of closed ordinary differentialmore » equations whose solution is uniquely determined by the initial condition of the fluid element. Mathematically, it corresponds to the projected characteristic curve of the transport equation of the density-weighted probability density function (ρPDF). Consequently it is guaranteed that the one-point ρPDF would be preserved by evolving these local, yet nonlinear, curves with the same set of initial data as the real system. Physically, these trajectories describe the mean evolution averaged over all environments by substituting the tidal tensor with its conditional average. For Gaussian distributed dynamical variables, this mean tidal tensor is simply proportional to the velocity shear tensor, and the dynamical system would recover the prediction of the Zel’dovich approximation (ZA) with the further assumption of the linearized continuity equation. For a weakly non-Gaussian field, the averaged tidal tensor could be expanded perturbatively as a function of all relevant dynamical variables whose coefficients are determined by the statistics of the field.« less

Lagrangian descriptors of driven chemical reaction manifolds.

PubMed

Craven, Galen T; Junginger, Andrej; Hernandez, Rigoberto

2017-08-01

The persistence of a transition state structure in systems driven by time-dependent environments allows the application of modern reaction rate theories to solution-phase and nonequilibrium chemical reactions. However, identifying this structure is problematic in driven systems and has been limited by theories built on series expansion about a saddle point. Recently, it has been shown that to obtain formally exact rates for reactions in thermal environments, a transition state trajectory must be constructed. Here, using optimized Lagrangian descriptors [G. T. Craven and R. Hernandez, Phys. Rev. Lett. 115, 148301 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.148301], we obtain this so-called distinguished trajectory and the associated moving reaction manifolds on model energy surfaces subject to various driving and dissipative conditions. In particular, we demonstrate that this is exact for harmonic barriers in one dimension and this verification gives impetus to the application of Lagrangian descriptor-based methods in diverse classes of chemical reactions. The development of these objects is paramount in the theory of reaction dynamics as the transition state structure and its underlying network of manifolds directly dictate reactivity and selectivity.

A Chiang-type lagrangian in CP^2

NASA Astrophysics Data System (ADS)

Cannas da Silva, Ana

2018-03-01

We analyse a monotone lagrangian in CP^2 that is hamiltonian isotopic to the standard lagrangian RP^2, yet exhibits a distinguishing behaviour under reduction by one of the toric circle actions, namely it intersects transversally the reduction level set and it projects one-to-one onto a great circle in CP^1. This lagrangian thus provides an example of embedded composition fitting work of Wehrheim-Woodward and Weinstein.

Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics Simulations

PubMed Central

2012-01-01

Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It is frequently used in molecular simulations to reduce the computational cost of solvent treatment. In the first instance, the free energy of solvation and the associated solvent–solute forces can be approximated by a function of the solvent-accessible surface area (SASA) of the solute and differentiated by an atom–specific solvation parameter σiSASA. A procedure for the determination of values for the σiSASA parameters through matching of explicit and implicit solvation forces is proposed. Using the results of Molecular Dynamics simulations of 188 topologically diverse protein structures in water and in implicit solvent, values for the σiSASA parameters for atom types i of the standard amino acids in the GROMOS force field have been determined. A simplified representation based on groups of atom types σgSASA was obtained via partitioning of the atom–type σiSASA distributions by dynamic programming. Three groups of atom types with well separated parameter ranges were obtained, and their performance in implicit versus explicit simulations was assessed. The solvent forces are available at http://mathbio.nimr.mrc.ac.uk/wiki/Solvent_Forces. PMID:23180979

Special Bohr-Sommerfeld Lagrangian submanifolds

NASA Astrophysics Data System (ADS)

Tyurin, N. A.

2016-12-01

We introduce a new notion in symplectic geometry, that of speciality for Lagrangian submanifolds satisfying the Bohr- Sommerfeld condition. We show that it enables one to construct finite-dimensional moduli spaces of special Bohr- Sommerfeld Lagrangian submanifolds with respect to any ample line bundle on an algebraic variety with a Hodge metric regarded as the symplectic form. This construction can be used to study mirror symmetry.

Computing eddy-driven effective diffusivity using Lagrangian particles

DOE PAGES

Wolfram, Phillip J.; Ringler, Todd D.

2017-08-14

A novel method to derive effective diffusivity from Lagrangian particle trajectory data sets is developed and then analyzed relative to particle-derived meridional diffusivity for eddy-driven mixing in an idealized circumpolar current. Quantitative standard dispersion- and transport-based mixing diagnostics are defined, compared and contrasted to motivate the computation and use of effective diffusivity derived from Lagrangian particles. We compute the effective diffusivity by first performing scalar transport on Lagrangian control areas using stored trajectories computed from online Lagrangian In-situ Global High-performance particle Tracking (LIGHT) using the Model for Prediction Across Scales Ocean (MPAS-O). Furthermore, the Lagrangian scalar transport scheme is comparedmore » against an Eulerian scalar transport scheme. Spatially-variable effective diffusivities are computed from resulting time-varying cumulative concentrations that vary as a function of cumulative area. The transport-based Eulerian and Lagrangian effective diffusivity diagnostics are found to be qualitatively consistent with the dispersion-based diffusivity. All diffusivity estimates show a region of increased subsurface diffusivity within the core of an idealized circumpolar current and results are within a factor of two of each other. The Eulerian and Lagrangian effective diffusivities are most similar; smaller and more spatially diffused values are obtained with the dispersion-based diffusivity computed with particle clusters.« less

Computing eddy-driven effective diffusivity using Lagrangian particles

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

Wolfram, Phillip J.; Ringler, Todd D.

A novel method to derive effective diffusivity from Lagrangian particle trajectory data sets is developed and then analyzed relative to particle-derived meridional diffusivity for eddy-driven mixing in an idealized circumpolar current. Quantitative standard dispersion- and transport-based mixing diagnostics are defined, compared and contrasted to motivate the computation and use of effective diffusivity derived from Lagrangian particles. We compute the effective diffusivity by first performing scalar transport on Lagrangian control areas using stored trajectories computed from online Lagrangian In-situ Global High-performance particle Tracking (LIGHT) using the Model for Prediction Across Scales Ocean (MPAS-O). Furthermore, the Lagrangian scalar transport scheme is comparedmore » against an Eulerian scalar transport scheme. Spatially-variable effective diffusivities are computed from resulting time-varying cumulative concentrations that vary as a function of cumulative area. The transport-based Eulerian and Lagrangian effective diffusivity diagnostics are found to be qualitatively consistent with the dispersion-based diffusivity. All diffusivity estimates show a region of increased subsurface diffusivity within the core of an idealized circumpolar current and results are within a factor of two of each other. The Eulerian and Lagrangian effective diffusivities are most similar; smaller and more spatially diffused values are obtained with the dispersion-based diffusivity computed with particle clusters.« less

Modeling of combustion processes of stick propellants via combined Eulerian-Lagrangian approach

NASA Technical Reports Server (NTRS)

Kuo, K. K.; Hsieh, K. C.; Athavale, M. M.

1988-01-01

This research is motivated by the improved ballistic performance of large-caliber guns using stick propellant charges. A comprehensive theoretical model for predicting the flame spreading, combustion, and grain deformation phenomena of long, unslotted stick propellants is presented. The formulation is based upon a combined Eulerian-Lagrangian approach to simulate special characteristics of the two phase combustion process in a cartridge loaded with a bundle of sticks. The model considers five separate regions consisting of the internal perforation, the solid phase, the external interstitial gas phase, and two lumped parameter regions at either end of the stick bundle. For the external gas phase region, a set of transient one-dimensional fluid-dynamic equations using the Eulerian approach is obtained; governing equations for the stick propellants are formulated using the Lagrangian approach. The motion of a representative stick is derived by considering the forces acting on the entire propellant stick. The instantaneous temperature and stress fields in the stick propellant are modeled by considering the transient axisymmetric heat conduction equation and dynamic structural analysis.

Parallel computing using a Lagrangian formulation

NASA Technical Reports Server (NTRS)

Liou, May-Fun; Loh, Ching Yuen

1991-01-01

A new Lagrangian formulation of the Euler equation is adopted for the calculation of 2-D supersonic steady flow. The Lagrangian formulation represents the inherent parallelism of the flow field better than the common Eulerian formulation and offers a competitive alternative on parallel computers. The implementation of the Lagrangian formulation on the Thinking Machines Corporation CM-2 Computer is described. The program uses a finite volume, first-order Godunov scheme and exhibits high accuracy in dealing with multidimensional discontinuities (slip-line and shock). By using this formulation, a better than six times speed-up was achieved on a 8192-processor CM-2 over a single processor of a CRAY-2.

Parallel computing using a Lagrangian formulation

NASA Technical Reports Server (NTRS)

Liou, May-Fun; Loh, Ching-Yuen

1992-01-01

This paper adopts a new Lagrangian formulation of the Euler equation for the calculation of two dimensional supersonic steady flow. The Lagrangian formulation represents the inherent parallelism of the flow field better than the common Eulerian formulation and offers a competitive alternative on parallel computers. The implementation of the Lagrangian formulation on the Thinking Machines Corporation CM-2 Computer is described. The program uses a finite volume, first-order Godunov scheme and exhibits high accuracy in dealing with multidimensional discontinuities (slip-line and shock). By using this formulation, we have achieved better than six times speed-up on a 8192-processor CM-2 over a single processor of a CRAY-2.

Dynamic Assessment of Writing: The Impact of Implicit/Explicit Mediations on L2 Learners' Internalization of Writing Skills and Strategies

ERIC Educational Resources Information Center

Alavi, Sayyed Mohammad; Taghizadeh, Mahboubeh

2014-01-01

Dynamic assessment is a procedure in which development is simultaneously assessed and improved with regard to the individual's or group's Zone of Proximal Development (ZPD; Lantolf & Poehner, 2004). This study aimed to follow dynamic assessment and investigate the impact of three types of implicit and explicit feedback on the essay writing of…

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

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

Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu

2014-01-21

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents formore » a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally

An Eulerian-Lagrangian description for fluvial coarse sediment transport: theory and verification with low-cost inertial sensors.

NASA Astrophysics Data System (ADS)

Maniatis, Georgios

2017-04-01

Fluvial sediment transport is controlled by hydraulics, sediment properties and arrangement, and flow history across a range of time scales. One reference frame descriptions (Eulerian or Lagrangian) yield useful results but restrict the theoretical understanding of the process as differences between the two phases (liquid and solid) are not explicitly accounted. Recently, affordable Inertial Measurement Units (IMUs) that can be embedded in coarse (100 mm diameter scale) natural or artificial particles became available. These sensors are subjected to technical limitations when deployed for natural sediment transport. However, they give us the ability to measure for the first time the inertial dynamics (acceleration and angular velocity) of moving sediment grains under fluvial transport. Theoretically, the assumption of an ideal (IMU), rigidly attached at the centre of the mass of a sediment particle can simplify greatly the derivation of a general Eulerian-Lagrangian (E-L) model. This approach accounts for inertial characteristics of particles in a Lagrangian (particle fixed) frame, and for the hydrodynamics in an independent Eulerian frame. Simplified versions of the E-L model have been evaluated in laboratory experiments using real-IMUs [Maniatis et. al 2015]. Here, experimental results are presented relevant to the evaluation of the complete E-L model. Artificial particles were deployed in a series of laboratory and field experiments. The particles are equipped with an IMU capable of recording acceleration at ± 400 g and angular velocities at ± 1200 rads/sec ranges. The sampling frequency ranges from 50 to 200 Hz for the total IMU measurement. Two sets of laboratory experiments were conducted in a 0.9m wide laboratory flume. The first is a set of entrainment threshold experiments using two artificial particles: a spherical of D=90mm (A) and an ellipsoid with axes of 100, 70 and 30 mm (B). For the second set of experiments, a spherical artificial enclosure of D

Eulerian Lagrangian Adaptive Fup Collocation Method for solving the conservative solute transport in heterogeneous porous media

NASA Astrophysics Data System (ADS)

Gotovac, Hrvoje; Srzic, Veljko

2014-05-01

Contaminant transport in natural aquifers is a complex, multiscale process that is frequently studied using different Eulerian, Lagrangian and hybrid numerical methods. Conservative solute transport is typically modeled using the advection-dispersion equation (ADE). Despite the large number of available numerical methods that have been developed to solve it, the accurate numerical solution of the ADE still presents formidable challenges. In particular, current numerical solutions of multidimensional advection-dominated transport in non-uniform velocity fields are affected by one or all of the following problems: numerical dispersion that introduces artificial mixing and dilution, grid orientation effects, unresolved spatial and temporal scales and unphysical numerical oscillations (e.g., Herrera et al, 2009; Bosso et al., 2012). In this work we will present Eulerian Lagrangian Adaptive Fup Collocation Method (ELAFCM) based on Fup basis functions and collocation approach for spatial approximation and explicit stabilized Runge-Kutta-Chebyshev temporal integration (public domain routine SERK2) which is especially well suited for stiff parabolic problems. Spatial adaptive strategy is based on Fup basis functions which are closely related to the wavelets and splines so that they are also compactly supported basis functions; they exactly describe algebraic polynomials and enable a multiresolution adaptive analysis (MRA). MRA is here performed via Fup Collocation Transform (FCT) so that at each time step concentration solution is decomposed using only a few significant Fup basis functions on adaptive collocation grid with appropriate scales (frequencies) and locations, a desired level of accuracy and a near minimum computational cost. FCT adds more collocations points and higher resolution levels only in sensitive zones with sharp concentration gradients, fronts and/or narrow transition zones. According to the our recent achievements there is no need for solving the large

Evaluation of the HF-Radar network system around Taiwan using normalized cumulative Lagrangian separation.

NASA Astrophysics Data System (ADS)

Fredj, Erick; Kohut, Josh; Roarty, Hugh; Lai, Jian-Wu

2017-04-01

The Lagrangian separation distance between the endpoints of simulated and observed drifter trajectories is often used to assess the performance of numerical particle trajectory models. However, the separation distance fails to indicate relative model performance in weak and strong current regions, such as over continental shelves and the adjacent deep ocean. A skill score described in detail by (Lui et.al. 2011) was applied to estimate the cumulative Lagrangian separation distances normalized by the associated cumulative trajectory lengths. In contrast, the Lagrangian separation distance alone gives a misleading result. The proposed dimensionless skill score is particularly useful when the number of drifter trajectories is limited and neither a conventional Eulerian-based velocity nor a Lagrangian based probability density function may be estimated. The skill score assesses The Taiwan Ocean Radar Observing System (TOROS) performance. TOROS consists of 17 SeaSonde type radars around the Taiwan Island. The currents off Taiwan are significantly influenced by the nearby Kuroshio current. The main stream of the Kuroshio flows along the east coast of Taiwan to the north throughout the year. Sometimes its branch current also bypasses the south end of Taiwan and goes north along the west coast of Taiwan. The Kuroshio is also prone to seasonal change in its speed of flow, current capacity, distribution width, and depth. The evaluations of HF-Radar National Taiwanese network performance using Lagrangian drifter records demonstrated the high quality and robustness of TOROS HF-Radar data using a purely trajectory-based non-dimensional index. Yonggang Liu and Robert H. Weisberg, "Evaluation of trajectory modeling in different dynamic regions using normalized cumulative Lagrangian separation", Journal of Geophysical Research, Vol. 116, C09013, doi:10.1029/2010JC006837, 2011

Structure and dynamics of human vimentin intermediate filament dimer and tetramer in explicit and implicit solvent models.

PubMed

Qin, Zhao; Buehler, Markus J

2011-01-01

Intermediate filaments, in addition to microtubules and microfilaments, are one of the three major components of the cytoskeleton in eukaryotic cells, and play an important role in mechanotransduction as well as in providing mechanical stability to cells at large stretch. The molecular structures, mechanical and dynamical properties of the intermediate filament basic building blocks, the dimer and the tetramer, however, have remained elusive due to persistent experimental challenges owing to the large size and fibrillar geometry of this protein. We have recently reported an atomistic-level model of the human vimentin dimer and tetramer, obtained through a bottom-up approach based on structural optimization via molecular simulation based on an implicit solvent model (Qin et al. in PLoS ONE 2009 4(10):e7294, 9). Here we present extensive simulations and structural analyses of the model based on ultra large-scale atomistic-level simulations in an explicit solvent model, with system sizes exceeding 500,000 atoms and simulations carried out at 20 ns time-scales. We report a detailed comparison of the structural and dynamical behavior of this large biomolecular model with implicit and explicit solvent models. Our simulations confirm the stability of the molecular model and provide insight into the dynamical properties of the dimer and tetramer. Specifically, our simulations reveal a heterogeneous distribution of the bending stiffness along the molecular axis with the formation of rather soft and highly flexible hinge-like regions defined by non-alpha-helical linker domains. We report a comparison of Ramachandran maps and the solvent accessible surface area between implicit and explicit solvent models, and compute the persistence length of the dimer and tetramer structure of vimentin intermediate filaments for various subdomains of the protein. Our simulations provide detailed insight into the dynamical properties of the vimentin dimer and tetramer intermediate filament

Extracting quasi-steady Lagrangian transport patterns from the ocean circulation: An application to the Gulf of Mexico.

PubMed

Duran, R; Beron-Vera, F J; Olascoaga, M J

2018-03-26

We construct a climatology of Lagrangian coherent structures (LCSs)-the concealed skeleton that shapes transport-with a twelve-year-long data-assimilative simulation of the sea-surface circulation in the Gulf of Mexico (GoM). Computed as time-mean Cauchy-Green strain tensorlines of the climatological velocity, the climatological LCSs (cLCSs) unveil recurrent Lagrangian circulation patterns. The cLCSs strongly constrain the ensemble-mean Lagrangian circulation of the instantaneous model velocity, showing that a climatological velocity can preserve meaningful transport information. The quasi-steady transport patterns revealed by the cLCSs agree well with aspects of the GoM circulation described in several previous observational and numerical studies. For example, the cLCSs identify regions of persistent isolation, and suggest that coastal regions previously identified as high-risk for pollution impact are regions of maximal attraction. We also show that cLCSs are remarkably accurate at identifying transport patterns observed during the Deepwater Horizon and Ixtoc oil spills, and during the Grand LAgrangian Deployment (GLAD) experiment. Thus it is shown that computing cLCSs is an efficient and meaningful way of synthesizing vast amounts of Lagrangian information. The cLCS method confirms previous GoM studies, and contributes to our understanding by revealing the persistent nature of the dynamics and kinematics treated therein.

Unsteady force estimation using a Lagrangian drift-volume approach

NASA Astrophysics Data System (ADS)

McPhaden, Cameron J.; Rival, David E.

2018-04-01

A novel Lagrangian force estimation technique for unsteady fluid flows has been developed, using the concept of a Darwinian drift volume to measure unsteady forces on accelerating bodies. The construct of added mass in viscous flows, calculated from a series of drift volumes, is used to calculate the reaction force on an accelerating circular flat plate, containing highly-separated, vortical flow. The net displacement of fluid contained within the drift volumes is, through Darwin's drift-volume added-mass proposition, equal to the added mass of the plate and provides the reaction force of the fluid on the body. The resultant unsteady force estimates from the proposed technique are shown to align with the measured drag force associated with a rapid acceleration. The critical aspects of understanding unsteady flows, relating to peak and time-resolved forces, often lie within the acceleration phase of the motions, which are well-captured by the drift-volume approach. Therefore, this Lagrangian added-mass estimation technique opens the door to fluid-dynamic analyses in areas that, until now, were inaccessible by conventional means.

Comparison of updated Lagrangian FEM with arbitrary Lagrangian Eulerian method for 3D thermo-mechanical extrusion of a tube profile

NASA Astrophysics Data System (ADS)

Kronsteiner, J.; Horwatitsch, D.; Zeman, K.

2017-10-01

Thermo-mechanical numerical modelling and simulation of extrusion processes faces several serious challenges. Large plastic deformations in combination with a strong coupling of thermal with mechanical effects leads to a high numerical demand for the solution as well as for the handling of mesh distortions. The two numerical methods presented in this paper also reflect two different ways to deal with mesh distortions. Lagrangian Finite Element Methods (FEM) tackle distorted elements by building a new mesh (called re-meshing) whereas Arbitrary Lagrangian Eulerian (ALE) methods use an "advection" step to remap the solution from the distorted to the undistorted mesh. Another difference between conventional Lagrangian and ALE methods is the separate treatment of material and mesh in ALE, allowing the definition of individual velocity fields. In theory, an ALE formulation contains the Eulerian formulation as a subset to the Lagrangian description of the material. The investigations presented in this paper were dealing with the direct extrusion of a tube profile using EN-AW 6082 aluminum alloy and a comparison of experimental with Lagrangian and ALE results. The numerical simulations cover the billet upsetting and last until one third of the billet length is extruded. A good qualitative correlation of experimental and numerical results could be found, however, major differences between Lagrangian and ALE methods concerning thermo-mechanical coupling lead to deviations in the thermal results.

Gravity, Time, and Lagrangians

NASA Astrophysics Data System (ADS)

Huggins, Elisha

2010-11-01

Feynman mentioned to us that he understood a topic in physics if he could explain it to a college freshman, a high school student, or a dinner guest. Here we will discuss two topics that took us a while to get to that level. One is the relationship between gravity and time. The other is the minus sign that appears in the Lagrangian. (Why would one subtract potential energy from kinetic energy?) In this paper we discuss a thought experiment that relates gravity and time. Then we use a Feynman thought experiment to explain the minus sign in the Lagrangian. Our surprise was that these two topics are related.

Nonstationary magnetosonic wave dynamics in plasmas exhibiting collapse.

PubMed

Chakrabarti, Nikhil; Maity, Chandan; Schamel, Hans

2013-08-01

In a Lagrangian fluid approach, an explicit method has been presented previously to obtain an exact nonstationary magnetosonic-type wave solution in compressible magnetized plasmas of arbitrary resistivity showing competition among hydrodynamic convection, magnetic field diffusion, and dispersion [Chakrabarti et al., Phys. Rev. Lett. 106, 145003 (2011)]. The purpose of the present work is twofold: it serves (i) to describe the physical and mathematical background of the involved magnetosonic wave dynamics in more detail, as proposed by our original Letter, and (ii) to present an alternative approach, which utilizes the Lagrangian mass variable as a new spatial coordinate [Schamel, Phys. Rep. 392, 279 (2004)]. The obtained exact nonlinear wave solutions confirm the correctness of our previous results, indicating a collapse of the magnetic field irrespective of the presence of dispersion and resistivity. The mean plasma density, on the other hand, is less singular, showing collapse only when dispersive effects are negligible. These results may contribute to our understanding of the generation of strongly localized magnetic fields (and currents) in plasmas, and they are expected to be of special importance in the astrophysical context of magnetic star formation.

Analytical solution of the problem of a shock wave in the collapsing gas in Lagrangian coordinates

NASA Astrophysics Data System (ADS)

Kuropatenko, V. F.; Shestakovskaya, E. S.

2016-10-01

It is proposed the exact solution of the problem of a convergent shock wave and gas dynamic compression in a spherical vessel with an impermeable wall in Lagrangian coordinates. At the initial time the speed of cold ideal gas is equal to zero, and a negative velocity is set on boundary of the sphere. When t > t0 the shock wave spreads from this point into the gas. The boundary of the sphere will move under the certain law correlated with the motion of the shock wave. The trajectories of the gas particles in Lagrangian coordinates are straight lines. The equations determining the structure of the gas flow between the shock front and gas border have been found as a function of time and Lagrangian coordinate. The dependence of the entropy on the velocity of the shock wave has been found too. For Lagrangian coordinates the problem is first solved. It is fundamentally different from previously known formulations of the problem of the self-convergence of the self-similar shock wave to the center of symmetry and its reflection from the center, which was built up for the infinite area in Euler coordinates.

Implications of Lagrangian Tracer Transport for Coupled Chemistry-Climate Simulations

NASA Astrophysics Data System (ADS)

Stenke, A.

2009-05-01

Today's coupled chemistry-climate models (CCM) consider a large number of trace species and feedback processes. Due to the radiative effect of some species, errors in simulated tracer distributions can feed back to model dynamics. Thus, shortcomings of the applied transport schemes can have severe implications for the overall model performance. Traditional Eulerian approaches show a satisfactory performance in case of homogeneously distributed trace species, but they can lead to severe problems when applied to highly inhomogeneous tracer distributions. In case of sharp gradients many schemes show a considerable numerical diffusion. Lagrangian approaches, on the other hand, combine a number of favourable numerical properties: They are strictly mass-conserving and do not suffer from numerical diffusion. Therefore they are able to maintain steeper gradients. A further advantage is that they allow the transport of a large number of tracers without being prohibitively expensive. A variety of benefits for stratospheric dynamics and chemistry resulting from a Lagrangian transport algorithm are demonstrated by the example of the CCM E39C. In an updated version of E39C, called E39C-A, the operational semi-Lagrangian advection scheme has been replaced with the purely Lagrangian scheme ATTILA. It will be shown that several model deficiencies can be cured by the choice of an appropriate transport algorithm. The most important advancement concerns the reduction of a pronounced wet bias in the extra- tropical lowermost stratosphere. In turn, the associated temperature error ("cold bias") is significantly reduced. Stratospheric wind variations are now in better agreement with observations, e.g. E39C-A is able to reproduce the stratospheric wind reversal in the Southern Hemisphere in summer which was not captured by the previous model version. Resulting changes in wave propagation and dissipation lead to a weakening of the simulated mean meridional circulation and therefore a more

Recording High Resolution 3D Lagrangian Motions In Marine Dinoflagellates using Digital Holographic Microscopic Cinematography

NASA Astrophysics Data System (ADS)

Sheng, J.; Malkiel, E.; Katz, J.; Place, A. R.; Belas, R.

2006-11-01

Detailed data on swimming behavior and locomotion for dense population of dinoflagellates constitutes a key component to understanding cell migration, cell-cell interactions and predator-prey dynamics, all of which affect algae bloom dynamics. Due to the multi-dimensional nature of flagellated cell motions, spatial-temporal Lagrangian measurements of multiple cells in high concentration are very limited. Here we present detailed data on 3D Lagrangian motions for three marine dinoflagellates: Oxyrrhis marina, Karlodinium veneficum, and Pfiesteria piscicida, using digital holographic microscopic cinematography. The measurements are performed in a 5x5x25mm cuvette with cell densities varying from 50,000 ˜ 90,000 cells/ml. Approximately 200-500 cells are tracked simultaneously for 12s at 60fps in a sample volume of 1x1x5 mm at a spatial resolution of 0.4x0.4x2 μm. We fully resolve the longitudinal flagella (˜200nm) along with the Lagrangian trajectory of each organism. Species dependent swimming behavior are identified and categorized quantitatively by velocities, radii of curvature, and rotations of pitch. Statistics on locomotion, temporal & spatial scales, and diffusion rate show substantial differences between species. The scaling between turning radius and cell dimension can be explained by a distributed stokeslet model for a self-propelled body.

Lagrangian velocity and acceleration correlations of large inertial particles in a closed turbulent flow

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

Machicoane, Nathanaël; Volk, Romain

We investigate the response of large inertial particle to turbulent fluctuations in an inhomogeneous and anisotropic flow. We conduct a Lagrangian study using particles both heavier and lighter than the surrounding fluid, and whose diameters are comparable to the flow integral scale. Both velocity and acceleration correlation functions are analyzed to compute the Lagrangian integral time and the acceleration time scale of such particles. The knowledge of how size and density affect these time scales is crucial in understanding particle dynamics and may permit stochastic process modelization using two-time models (for instance, Sawford’s). As particles are tracked over long timesmore » in the quasi-totality of a closed flow, the mean flow influences their behaviour and also biases the velocity time statistics, in particular the velocity correlation functions. By using a method that allows for the computation of turbulent velocity trajectories, we can obtain unbiased Lagrangian integral time. This is particularly useful in accessing the scale separation for such particles and to comparing it to the case of fluid particles in a similar configuration.« less

Lagrangian formulation of the 2(2S+1)-component model and its connection with the skew symmetric/tensor description

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

Dvoeglazov, V.V.

1993-12-01

In the framework of the 2(2S + 1)-component theory for massless particles, the dynamical invariants have been derived from the Lagrangian density which is considered to be a 4-vector. A la Majorana interpretation of the 6-component spinors, the field operators of S=1 particles, as the left- and right-circularly polarized radiation, leads the author to the conserved quantities which are analogous to ones obtained by Lipkin and Sudbery. The scalar Lagrangian of this model is shown to be equivalent to the Lagrangian of a free massless field, introduced by Hayashi. As a consequence of a new {open_quotes}gauge{close_quotes} invariance this skew-symmetric fieldmore » describes physical particles with the longitudinal components only.« less

Testing higher-order Lagrangian perturbation theory against numerical simulations. 2: Hierarchical models

NASA Technical Reports Server (NTRS)

Melott, A. L.; Buchert, T.; Weib, A. G.

1995-01-01

We present results showing an improvement of the accuracy of perturbation theory as applied to cosmological structure formation for a useful range of scales. The Lagrangian theory of gravitational instability of Friedmann-Lemaitre cosmogonies is compared with numerical simulations. We study the dynamics of hierarchical models as a second step. In the first step we analyzed the performance of the Lagrangian schemes for pancake models, the difference being that in the latter models the initial power spectrum is truncated. This work probed the quasi-linear and weakly non-linear regimes. We here explore whether the results found for pancake models carry over to hierarchical models which are evolved deeply into the non-linear regime. We smooth the initial data by using a variety of filter types and filter scales in order to determine the optimal performance of the analytical models, as has been done for the 'Zel'dovich-approximation' - hereafter TZA - in previous work. We find that for spectra with negative power-index the second-order scheme performs considerably better than TZA in terms of statistics which probe the dynamics, and slightly better in terms of low-order statistics like the power-spectrum. However, in contrast to the results found for pancake models, where the higher-order schemes get worse than TZA at late non-linear stages and on small scales, we here find that the second-order model is as robust as TZA, retaining the improvement at later stages and on smaller scales. In view of these results we expect that the second-order truncated Lagrangian model is especially useful for the modelling of standard dark matter models such as Hot-, Cold-, and Mixed-Dark-Matter.

Lagrangian condensation microphysics with Twomey CCN activation

NASA Astrophysics Data System (ADS)

Grabowski, Wojciech W.; Dziekan, Piotr; Pawlowska, Hanna

2018-01-01

We report the development of a novel Lagrangian microphysics methodology for simulations of warm ice-free clouds. The approach applies the traditional Eulerian method for the momentum and continuous thermodynamic fields such as the temperature and water vapor mixing ratio, and uses Lagrangian super-droplets to represent condensed phase such as cloud droplets and drizzle or rain drops. In other applications of the Lagrangian warm-rain microphysics, the super-droplets outside clouds represent unactivated cloud condensation nuclei (CCN) that become activated upon entering a cloud and can further grow through diffusional and collisional processes. The original methodology allows for the detailed study of not only effects of CCN on cloud microphysics and dynamics, but also CCN processing by a cloud. However, when cloud processing is not of interest, a simpler and computationally more efficient approach can be used with super-droplets forming only when CCN is activated and no super-droplet existing outside a cloud. This is possible by applying the Twomey activation scheme where the local supersaturation dictates the concentration of cloud droplets that need to be present inside a cloudy volume, as typically used in Eulerian bin microphysics schemes. Since a cloud volume is a small fraction of the computational domain volume, the Twomey super-droplets provide significant computational advantage when compared to the original super-droplet methodology. Additional advantage comes from significantly longer time steps that can be used when modeling of CCN deliquescence is avoided. Moreover, other formulation of the droplet activation can be applied in case of low vertical resolution of the host model, for instance, linking the concentration of activated cloud droplets to the local updraft speed. This paper discusses the development and testing of the Twomey super-droplet methodology, focusing on the activation and diffusional growth. Details of the activation

Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations

PubMed Central

Henriksen, Niel M.; Roe, Daniel R.; Cheatham, Thomas E.

2013-01-01

Molecular dynamics force field development and assessment requires a reliable means for obtaining a well-converged conformational ensemble of a molecule in both a time-efficient and cost-effective manner. This remains a challenge for RNA because its rugged energy landscape results in slow conformational sampling and accurate results typically require explicit solvent which increases computational cost. To address this, we performed both traditional and modified replica exchange molecular dynamics simulations on a test system (alanine dipeptide) and an RNA tetramer known to populate A-form-like conformations in solution (single-stranded rGACC). A key focus is on providing the means to demonstrate that convergence is obtained, for example by investigating replica RMSD profiles and/or detailed ensemble analysis through clustering. We found that traditional replica exchange simulations still require prohibitive time and resource expenditures, even when using GPU accelerated hardware, and our results are not well converged even at 2 microseconds of simulation time per replica. In contrast, a modified version of replica exchange, reservoir replica exchange in explicit solvent, showed much better convergence and proved to be both a cost-effective and reliable alternative to the traditional approach. We expect this method will be attractive for future research that requires quantitative conformational analysis from explicitly solvated simulations. PMID:23477537

Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations.

PubMed

Henriksen, Niel M; Roe, Daniel R; Cheatham, Thomas E

2013-04-18

Molecular dynamics force field development and assessment requires a reliable means for obtaining a well-converged conformational ensemble of a molecule in both a time-efficient and cost-effective manner. This remains a challenge for RNA because its rugged energy landscape results in slow conformational sampling and accurate results typically require explicit solvent which increases computational cost. To address this, we performed both traditional and modified replica exchange molecular dynamics simulations on a test system (alanine dipeptide) and an RNA tetramer known to populate A-form-like conformations in solution (single-stranded rGACC). A key focus is on providing the means to demonstrate that convergence is obtained, for example, by investigating replica RMSD profiles and/or detailed ensemble analysis through clustering. We found that traditional replica exchange simulations still require prohibitive time and resource expenditures, even when using GPU accelerated hardware, and our results are not well converged even at 2 μs of simulation time per replica. In contrast, a modified version of replica exchange, reservoir replica exchange in explicit solvent, showed much better convergence and proved to be both a cost-effective and reliable alternative to the traditional approach. We expect this method will be attractive for future research that requires quantitative conformational analysis from explicitly solvated simulations.

Two-dimensional Lagrangian simulation of suspended sediment

USGS Publications Warehouse

Schoellhamer, David H.

1988-01-01

A two-dimensional laterally averaged model for suspended sediment transport in steady gradually varied flow that is based on the Lagrangian reference frame is presented. The layered Lagrangian transport model (LLTM) for suspended sediment performs laterally averaged concentration. The elevations of nearly horizontal streamlines and the simulation time step are selected to optimize model stability and efficiency. The computational elements are parcels of water that are moved along the streamlines in the Lagrangian sense and are mixed with neighboring parcels. Three applications show that the LLTM can accurately simulate theoretical and empirical nonequilibrium suspended sediment distributions and slug injections of suspended sediment in a laboratory flume.

Spatially explicit modelling of cholera epidemics

NASA Astrophysics Data System (ADS)

Finger, F.; Bertuzzo, E.; Mari, L.; Knox, A. C.; Gatto, M.; Rinaldo, A.

2013-12-01

Epidemiological models can provide crucial understanding about the dynamics of infectious diseases. Possible applications range from real-time forecasting and allocation of health care resources to testing alternative intervention mechanisms such as vaccines, antibiotics or the improvement of sanitary conditions. We apply a spatially explicit model to the cholera epidemic that struck Haiti in October 2010 and is still ongoing. The dynamics of susceptibles as well as symptomatic and asymptomatic infectives are modelled at the scale of local human communities. Dissemination of Vibrio cholerae through hydrological transport and human mobility along the road network is explicitly taken into account, as well as the effect of rainfall as a driver of increasing disease incidence. The model is calibrated using a dataset of reported cholera cases. We further model the long term impact of several types of interventions on the disease dynamics by varying parameters appropriately. Key epidemiological mechanisms and parameters which affect the efficiency of treatments such as antibiotics are identified. Our results lead to conclusions about the influence of different intervention strategies on the overall epidemiological dynamics.

Compilation on the use of the stroboscopic method in orbital dynamics

NASA Astrophysics Data System (ADS)

Lecohier, G.

In this paper, the application of the stroboscopic method to orbital dynamics is described. As opposed to averaging methods, the stroboscopic solutions of the perturbed Lagrangian system are derived explicitly in the osculating elements which eases greatly their utilization in practical cases. Using this semi-analytical method, the first order solutions of the Lagrange equations including the perturbations by central body gravity field, the third-bodies, the radiation pressure and by the air-drag are derived. In a next step, the accuracy of the first order solution derived for the classical and equinoctial elements is assessed for the long-term prediction of highly eccentric, low altitude, polar and geostationary orbits is estimated.

Scale-by-scale contributions to Lagrangian particle acceleration

NASA Astrophysics Data System (ADS)

Lalescu, Cristian C.; Wilczek, Michael

2017-11-01

Fluctuations on a wide range of scales in both space and time are characteristic of turbulence. Lagrangian particles, advected by the flow, probe these fluctuations along their trajectories. In an effort to isolate the influence of the different scales on Lagrangian statistics, we employ direct numerical simulations (DNS) combined with a filtering approach. Specifically, we study the acceleration statistics of tracers advected in filtered fields to characterize the smallest temporal scales of the flow. Emphasis is put on the acceleration variance as a function of filter scale, along with the scaling properties of the relevant terms of the Navier-Stokes equations. We furthermore discuss scaling ranges for higher-order moments of the tracer acceleration, as well as the influence of the choice of filter on the results. Starting from the Lagrangian tracer acceleration as the short time limit of the Lagrangian velocity increment, we also quantify the influence of filtering on Lagrangian intermittency. Our work complements existing experimental results on intermittency and accelerations of finite-sized, neutrally-buoyant particles: for the passive tracers used in our DNS, feedback effects are neglected such that the spatial averaging effect is cleanly isolated.

Lagrangian statistics in compressible isotropic homogeneous turbulence

NASA Astrophysics Data System (ADS)

Yang, Yantao; Wang, Jianchun; Shi, Yipeng; Chen, Shiyi

2011-11-01

In this work we conducted the Direct Numerical Simulation (DNS) of a forced compressible isotropic homogeneous turbulence and investigated the flow statistics from the Lagrangian point of view, namely the statistics is computed following the passive tracers trajectories. The numerical method combined the Eulerian field solver which was developed by Wang et al. (2010, J. Comp. Phys., 229, 5257-5279), and a Lagrangian module for tracking the tracers and recording the data. The Lagrangian probability density functions (p.d.f.'s) have then been calculated for both kinetic and thermodynamic quantities. In order to isolate the shearing part from the compressing part of the flow, we employed the Helmholtz decomposition to decompose the flow field (mainly the velocity field) into the solenoidal and compressive parts. The solenoidal part was compared with the incompressible case, while the compressibility effect showed up in the compressive part. The Lagrangian structure functions and cross-correlation between various quantities will also be discussed. This work was supported in part by the China's Turbulence Program under Grant No.2009CB724101.

Lagrangian theory of structure formation in relativistic cosmology. IV. Lagrangian approach to gravitational waves

NASA Astrophysics Data System (ADS)

Al Roumi, Fosca; Buchert, Thomas; Wiegand, Alexander

2017-12-01

The relativistic generalization of the Newtonian Lagrangian perturbation theory is investigated. In previous works, the perturbation and solution schemes that are generated by the spatially projected gravitoelectric part of the Weyl tensor were given to any order of the perturbations, together with extensions and applications for accessing the nonperturbative regime. We here discuss more in detail the general first-order scheme within the Cartan formalism including and concentrating on the gravitational wave propagation in matter. We provide master equations for all parts of Lagrangian-linearized perturbations propagating in the perturbed spacetime, and we outline the solution procedure that allows one to find general solutions. Particular emphasis is given to global properties of the Lagrangian perturbation fields by employing results of Hodge-de Rham theory. We here discuss how the Hodge decomposition relates to the standard scalar-vector-tensor decomposition. Finally, we demonstrate that we obtain the known linear perturbation solutions of the standard relativistic perturbation scheme by performing two steps: first, by restricting our solutions to perturbations that propagate on a flat unperturbed background spacetime and, second, by transforming to Eulerian background coordinates with truncation of nonlinear terms.

Imposing a Lagrangian Particle Framework on an Eulerian Hydrodynamics Infrastructure in Flash

NASA Technical Reports Server (NTRS)

Dubey, A.; Daley, C.; ZuHone, J.; Ricker, P. M.; Weide, K.; Graziani, C.

2012-01-01

In many astrophysical simulations, both Eulerian and Lagrangian quantities are of interest. For example, in a galaxy cluster merger simulation, the intracluster gas can have Eulerian discretization, while dark matter can be modeled using particles. FLASH, a component-based scientific simulation code, superimposes a Lagrangian framework atop an adaptive mesh refinement Eulerian framework to enable such simulations. The discretization of the field variables is Eulerian, while the Lagrangian entities occur in many different forms including tracer particles, massive particles, charged particles in particle-in-cell mode, and Lagrangian markers to model fluid structure interactions. These widely varying roles for Lagrangian entities are possible because of the highly modular, flexible, and extensible architecture of the Lagrangian framework. In this paper, we describe the Lagrangian framework in FLASH in the context of two very different applications, Type Ia supernovae and galaxy cluster mergers, which use the Lagrangian entities in fundamentally different ways.

Imposing a Lagrangian Particle Framework on an Eulerian Hydrodynamics Infrastructure in FLASH

NASA Astrophysics Data System (ADS)

Dubey, A.; Daley, C.; ZuHone, J.; Ricker, P. M.; Weide, K.; Graziani, C.

2012-08-01

In many astrophysical simulations, both Eulerian and Lagrangian quantities are of interest. For example, in a galaxy cluster merger simulation, the intracluster gas can have Eulerian discretization, while dark matter can be modeled using particles. FLASH, a component-based scientific simulation code, superimposes a Lagrangian framework atop an adaptive mesh refinement Eulerian framework to enable such simulations. The discretization of the field variables is Eulerian, while the Lagrangian entities occur in many different forms including tracer particles, massive particles, charged particles in particle-in-cell mode, and Lagrangian markers to model fluid-structure interactions. These widely varying roles for Lagrangian entities are possible because of the highly modular, flexible, and extensible architecture of the Lagrangian framework. In this paper, we describe the Lagrangian framework in FLASH in the context of two very different applications, Type Ia supernovae and galaxy cluster mergers, which use the Lagrangian entities in fundamentally different ways.

A Lagrangian mixing frequency model for transported PDF modeling

NASA Astrophysics Data System (ADS)

Turkeri, Hasret; Zhao, Xinyu

2017-11-01

In this study, a Lagrangian mixing frequency model is proposed for molecular mixing models within the framework of transported probability density function (PDF) methods. The model is based on the dissipations of mixture fraction and progress variables obtained from Lagrangian particles in PDF methods. The new model is proposed as a remedy to the difficulty in choosing the optimal model constant parameters when using conventional mixing frequency models. The model is implemented in combination with the Interaction by exchange with the mean (IEM) mixing model. The performance of the new model is examined by performing simulations of Sandia Flame D and the turbulent premixed flame from the Cambridge stratified flame series. The simulations are performed using the pdfFOAM solver which is a LES/PDF solver developed entirely in OpenFOAM. A 16-species reduced mechanism is used to represent methane/air combustion, and in situ adaptive tabulation is employed to accelerate the finite-rate chemistry calculations. The results are compared with experimental measurements as well as with the results obtained using conventional mixing frequency models. Dynamic mixing frequencies are predicted using the new model without solving additional transport equations, and good agreement with experimental data is observed.

COLAcode: COmoving Lagrangian Acceleration code

NASA Astrophysics Data System (ADS)

Tassev, Svetlin V.

2016-02-01

COLAcode is a serial particle mesh-based N-body code illustrating the COLA (COmoving Lagrangian Acceleration) method; it solves for Large Scale Structure (LSS) in a frame that is comoving with observers following trajectories calculated in Lagrangian Perturbation Theory (LPT). It differs from standard N-body code by trading accuracy at small-scales to gain computational speed without sacrificing accuracy at large scales. This is useful for generating large ensembles of accurate mock halo catalogs required to study galaxy clustering and weak lensing; such catalogs are needed to perform detailed error analysis for ongoing and future surveys of LSS.

CELFE: Coupled Eulerian-Lagrangian Finite Element program for high velocity impact. Part 1: Theory and formulation. [hydroelasto-viscoplastic model

NASA Technical Reports Server (NTRS)

Lee, C. H.

1978-01-01

A 3-D finite element program capable of simulating the dynamic behavior in the vicinity of the impact point, together with predicting the dynamic response in the remaining part of the structural component subjected to high velocity impact is discussed. The finite algorithm is formulated in a general moving coordinate system. In the vicinity of the impact point contained by a moving failure front, the relative velocity of the coordinate system will approach the material particle velocity. The dynamic behavior inside the region is described by Eulerian formulation based on a hydroelasto-viscoplastic model. The failure front which can be regarded as the boundary of the impact zone is described by a transition layer. The layer changes the representation from the Eulerian mode to the Lagrangian mode outside the failure front by varying the relative velocity of the coordinate system to zero. The dynamic response in the remaining part of the structure described by the Lagrangian formulation is treated using advanced structural analysis. An interfacing algorithm for coupling CELFE with NASTRAN is constructed to provide computational capabilities for large structures.

Lagrangian approach to understanding the origin of the gill-kinematics switch in mayfly nymphs.

PubMed

Chabreyrie, R; Balaras, E; Abdelaziz, K; Kiger, K

2014-12-01

The mayfly nymph breathes under water through an oscillating array of plate-shaped tracheal gills. As the nymph grows, the kinematics of these gills change abruptly from rowing to flapping. The classical fluid dynamics approach to consider the mayfly nymph as a pumping device fails in giving clear reasons for this switch. In order to shed some light on this switch between the two distinct kinematics, we analyze the problem under a Lagrangian viewpoint. We consider that a good Lagrangian transport that effectively distributes and stirs water and dissolved oxygen between and around the gills is the main goal of the gill motion. Using this Lagrangian approach, we are able to provide possible reasons behind the observed switch from rowing to flapping. More precisely, we conduct a series of in silico mayfly nymph experiments, where body shape, as well as gill shapes, structures, and kinematics are matched to those from in vivo. In this paper, we show both qualitatively and quantitatively how the change of kinematics enables better attraction, confinement, and stirring of water charged of dissolved oxygen inside the gills area. We reveal the attracting barriers to transport, i.e., attracting Lagrangian coherent structures, that form the transport skeleton between and around the gills. In addition, we quantify how well the fluid particles are stirred inside the gills area, which by extension leads us to conclude that it will increase the proneness of molecules of dissolved oxygen to be close enough to the gills for extraction.

An adaptively refined phase-space element method for cosmological simulations and collisionless dynamics

NASA Astrophysics Data System (ADS)

Hahn, Oliver; Angulo, Raul E.

2016-01-01

N-body simulations are essential for understanding the formation and evolution of structure in the Universe. However, the discrete nature of these simulations affects their accuracy when modelling collisionless systems. We introduce a new approach to simulate the gravitational evolution of cold collisionless fluids by solving the Vlasov-Poisson equations in terms of adaptively refineable `Lagrangian phase-space elements'. These geometrical elements are piecewise smooth maps between Lagrangian space and Eulerian phase-space and approximate the continuum structure of the distribution function. They allow for dynamical adaptive splitting to accurately follow the evolution even in regions of very strong mixing. We discuss in detail various one-, two- and three-dimensional test problems to demonstrate the performance of our method. Its advantages compared to N-body algorithms are: (I) explicit tracking of the fine-grained distribution function, (II) natural representation of caustics, (III) intrinsically smooth gravitational potential fields, thus (IV) eliminating the need for any type of ad hoc force softening. We show the potential of our method by simulating structure formation in a warm dark matter scenario. We discuss how spurious collisionality and large-scale discreteness noise of N-body methods are both strongly suppressed, which eliminates the artificial fragmentation of filaments. Therefore, we argue that our new approach improves on the N-body method when simulating self-gravitating cold and collisionless fluids, and is the first method that allows us to explicitly follow the fine-grained evolution in six-dimensional phase-space.

A Constructive Approach to Regularity of Lagrangian Trajectories for Incompressible Euler Flow in a Bounded Domain

NASA Astrophysics Data System (ADS)

Besse, Nicolas; Frisch, Uriel

2017-04-01

The 3D incompressible Euler equations are an important research topic in the mathematical study of fluid dynamics. Not only is the global regularity for smooth initial data an open issue, but the behaviour may also depend on the presence or absence of boundaries. For a good understanding, it is crucial to carry out, besides mathematical studies, high-accuracy and well-resolved numerical exploration. Such studies can be very demanding in computational resources, but recently it has been shown that very substantial gains can be achieved first, by using Cauchy's Lagrangian formulation of the Euler equations and second, by taking advantage of analyticity results of the Lagrangian trajectories for flows whose initial vorticity is Hölder-continuous. The latter has been known for about 20 years (Serfati in J Math Pures Appl 74:95-104, 1995), but the combination of the two, which makes use of recursion relations among time-Taylor coefficients to obtain constructively the time-Taylor series of the Lagrangian map, has been achieved only recently (Frisch and Zheligovsky in Commun Math Phys 326:499-505, 2014; Podvigina et al. in J Comput Phys 306:320-342, 2016 and references therein). Here we extend this methodology to incompressible Euler flow in an impermeable bounded domain whose boundary may be either analytic or have a regularity between indefinite differentiability and analyticity. Non-constructive regularity results for these cases have already been obtained by Glass et al. (Ann Sci Éc Norm Sup 45:1-51, 2012). Using the invariance of the boundary under the Lagrangian flow, we establish novel recursion relations that include contributions from the boundary. This leads to a constructive proof of time-analyticity of the Lagrangian trajectories with analytic boundaries, which can then be used subsequently for the design of a very high-order Cauchy-Lagrangian method.

The Repeated Replacement Method: A Pure Lagrangian Meshfree Method for Computational Fluid Dynamics

PubMed Central

Walker, Wade A.

2012-01-01

In this paper we describe the repeated replacement method (RRM), a new meshfree method for computational fluid dynamics (CFD). RRM simulates fluid flow by modeling compressible fluids’ tendency to evolve towards a state of constant density, velocity, and pressure. To evolve a fluid flow simulation forward in time, RRM repeatedly “chops out” fluid from active areas and replaces it with new “flattened” fluid cells with the same mass, momentum, and energy. We call the new cells “flattened” because we give them constant density, velocity, and pressure, even though the chopped-out fluid may have had gradients in these primitive variables. RRM adaptively chooses the sizes and locations of the areas it chops out and replaces. It creates more and smaller new cells in areas of high gradient, and fewer and larger new cells in areas of lower gradient. This naturally leads to an adaptive level of accuracy, where more computational effort is spent on active areas of the fluid, and less effort is spent on inactive areas. We show that for common test problems, RRM produces results similar to other high-resolution CFD methods, while using a very different mathematical framework. RRM does not use Riemann solvers, flux or slope limiters, a mesh, or a stencil, and it operates in a purely Lagrangian mode. RRM also does not evaluate numerical derivatives, does not integrate equations of motion, and does not solve systems of equations. PMID:22866175

Lagrangian methods for blood damage estimation in cardiovascular devices--How numerical implementation affects the results.

PubMed

Marom, Gil; Bluestein, Danny

2016-01-01

This paper evaluated the influence of various numerical implementation assumptions on predicting blood damage in cardiovascular devices using Lagrangian methods with Eulerian computational fluid dynamics. The implementation assumptions that were tested included various seeding patterns, stochastic walk model, and simplified trajectory calculations with pathlines. Post processing implementation options that were evaluated included single passage and repeated passages stress accumulation and time averaging. This study demonstrated that the implementation assumptions can significantly affect the resulting stress accumulation, i.e., the blood damage model predictions. Careful considerations should be taken in the use of Lagrangian models. Ultimately, the appropriate assumptions should be considered based the physics of the specific case and sensitivity analysis, similar to the ones presented here, should be employed.

Lagrangian methods for blood damage estimation in cardiovascular devices - How numerical implementation affects the results

PubMed Central

Marom, Gil; Bluestein, Danny

2016-01-01

Summary This paper evaluated the influence of various numerical implementation assumptions on predicting blood damage in cardiovascular devices using Lagrangian methods with Eulerian computational fluid dynamics. The implementation assumptions that were tested included various seeding patterns, stochastic walk model, and simplified trajectory calculations with pathlines. Post processing implementation options that were evaluated included single passage and repeated passages stress accumulation and time averaging. This study demonstrated that the implementation assumptions can significantly affect the resulting stress accumulation, i.e., the blood damage model predictions. Careful considerations should be taken in the use of Lagrangian models. Ultimately, the appropriate assumptions should be considered based the physics of the specific case and sensitivity analysis, similar to the ones presented here, should be employed. PMID:26679833

Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer

PubMed Central

Magalhães, Pedro R.; Machuqueiro, Miguel; Baptista, António M.

2015-01-01

To our knowledge, we present the first constant-pH molecular dynamics study of the neuropeptide kyotorphin in the presence of an explicit lipid bilayer. The overall conformation freedom of the peptide was found to be affected by the interaction with the membrane, in accordance with previous results using different methodologies. Analysis of the interactions between the N-terminus amine group of the peptide and several lipid atoms shows that the membrane is able to stabilize both ionized and neutral forms of kyotorphin, resulting in a pKa value that is similar to the one obtained in water. This illustrates how a detailed molecular model of the membrane leads to rather different results than would be expected from simply regarding it as a low-dielectric slab. PMID:25954885

Scalar curvature of Lagrangian Riemannian submersions and their harmonicity

NASA Astrophysics Data System (ADS)

Eken Meri˙ç, Şemsi; Kiliç, Erol; Sağiroğlu, Yasemi˙n

In this paper, we consider a Lagrangian Riemannian submersion from a Hermitian manifold to a Riemannian manifold and establish some basic inequalities to obtain relationships between the intrinsic and extrinsic invariants for such a submersion. Indeed, using these inequalities, we provide necessary and sufficient conditions for which a Lagrangian Riemannian submersion π has totally geodesic or totally umbilical fibers. Moreover, we study the harmonicity of Lagrangian Riemannian submersions and obtain a characterization for such submersions to be harmonic.

A Lagrangian effective field theory

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

Vlah, Zvonimir; White, Martin; Aviles, Alejandro

We have continued the development of Lagrangian, cosmological perturbation theory for the low-order correlators of the matter density field. We provide a new route to understanding how the effective field theory (EFT) of large-scale structure can be formulated in the Lagrandian framework and a new resummation scheme, comparing our results to earlier work and to a series of high-resolution N-body simulations in both Fourier and configuration space. The `new' terms arising from EFT serve to tame the dependence of perturbation theory on small-scale physics and improve agreement with simulations (though with an additional free parameter). We find that all ofmore » our models fare well on scales larger than about two to three times the non-linear scale, but fail as the non-linear scale is approached. This is slightly less reach than has been seen previously. At low redshift the Lagrangian model fares as well as EFT in its Eulerian formulation, but at higher z the Eulerian EFT fits the data to smaller scales than resummed, Lagrangian EFT. Furthermore, all the perturbative models fare better than linear theory.« less

A Lagrangian effective field theory

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

Vlah, Zvonimir; White, Martin; Aviles, Alejandro, E-mail: zvlah@stanford.edu, E-mail: mwhite@berkeley.edu, E-mail: aviles@berkeley.edu

We have continued the development of Lagrangian, cosmological perturbation theory for the low-order correlators of the matter density field. We provide a new route to understanding how the effective field theory (EFT) of large-scale structure can be formulated in the Lagrandian framework and a new resummation scheme, comparing our results to earlier work and to a series of high-resolution N-body simulations in both Fourier and configuration space. The 'new' terms arising from EFT serve to tame the dependence of perturbation theory on small-scale physics and improve agreement with simulations (though with an additional free parameter). We find that all ofmore » our models fare well on scales larger than about two to three times the non-linear scale, but fail as the non-linear scale is approached. This is slightly less reach than has been seen previously. At low redshift the Lagrangian model fares as well as EFT in its Eulerian formulation, but at higher z the Eulerian EFT fits the data to smaller scales than resummed, Lagrangian EFT. All the perturbative models fare better than linear theory.« less

A Lagrangian effective field theory

DOE PAGES

Vlah, Zvonimir; White, Martin; Aviles, Alejandro

2015-09-02

We have continued the development of Lagrangian, cosmological perturbation theory for the low-order correlators of the matter density field. We provide a new route to understanding how the effective field theory (EFT) of large-scale structure can be formulated in the Lagrandian framework and a new resummation scheme, comparing our results to earlier work and to a series of high-resolution N-body simulations in both Fourier and configuration space. The `new' terms arising from EFT serve to tame the dependence of perturbation theory on small-scale physics and improve agreement with simulations (though with an additional free parameter). We find that all ofmore » our models fare well on scales larger than about two to three times the non-linear scale, but fail as the non-linear scale is approached. This is slightly less reach than has been seen previously. At low redshift the Lagrangian model fares as well as EFT in its Eulerian formulation, but at higher z the Eulerian EFT fits the data to smaller scales than resummed, Lagrangian EFT. Furthermore, all the perturbative models fare better than linear theory.« less

Lagrangian methods of cosmic web classification

NASA Astrophysics Data System (ADS)

Fisher, J. D.; Faltenbacher, A.; Johnson, M. S. T.

2016-05-01

The cosmic web defines the large-scale distribution of matter we see in the Universe today. Classifying the cosmic web into voids, sheets, filaments and nodes allows one to explore structure formation and the role environmental factors have on halo and galaxy properties. While existing studies of cosmic web classification concentrate on grid-based methods, this work explores a Lagrangian approach where the V-web algorithm proposed by Hoffman et al. is implemented with techniques borrowed from smoothed particle hydrodynamics. The Lagrangian approach allows one to classify individual objects (e.g. particles or haloes) based on properties of their nearest neighbours in an adaptive manner. It can be applied directly to a halo sample which dramatically reduces computational cost and potentially allows an application of this classification scheme to observed galaxy samples. Finally, the Lagrangian nature admits a straightforward inclusion of the Hubble flow negating the necessity of a visually defined threshold value which is commonly employed by grid-based classification methods.

Flow stagnation volume and abdominal aortic aneurysm growth: Insights from patient-specific computational flow dynamics of Lagrangian-coherent structures.

PubMed

Joly, Florian; Soulez, Gilles; Garcia, Damien; Lessard, Simon; Kauffmann, Claude

2018-01-01

Abdominal aortic aneurysms (AAA) are localized, commonly-occurring dilations of the aorta. When equilibrium between blood pressure (loading) and wall mechanical resistance is lost, rupture ensues, and patient death follows, if not treated immediately. Experimental and numerical analyses of flow patterns in arteries show direct correlations between wall shear stress and wall mechano-adaptation with the development of zones prone to thrombus formation. For further insights into AAA flow topology/growth interaction, a workout of patient-specific computational flow dynamics (CFD) is proposed to compute finite-time Lyapunov exponents and extract Lagrangian-coherent structures (LCS). This computational model was first compared with 4-D phase-contrast magnetic resonance imaging (MRI) in 5 patients. To better understand the impact of flow topology and transport on AAA growth, hyperbolic, repelling LCS were computed in 1 patient during 8-year follow-up, including 9 volumetric morphologic AAA measures by computed tomography-angiography (CTA). LCS defined barriers to Lagrangian jet cores entering AAA. Domains enclosed between LCS and the aortic wall were considered to be stagnation zones. Their evolution was studied during AAA growth. Good correlation - 2-D cross-correlation coefficients of 0.65, 0.86 and 0.082 (min, max, SD) - was obtained between numerical simulations and 4-D MRI acquisitions in 6 specific cross-sections from 4 patients. In follow-up study, LCS divided AAA lumens into 3 dynamically-isolated zones: 2 stagnation volumes lying in dilated portions of the AAA, and circulating volume connecting the inlet to the outlet. The volume of each zone was tracked over time. Although circulating volume remained unchanged during 8-year follow-up, the AAA lumen and main stagnation zones grew significantly (8 cm 3 /year and 6 cm 3 /year, respectively). This study reveals that transient transport topology can be quantified in patient-specific AAA during disease progression

Bayesian Nonlinear Assimilation of Eulerian and Lagrangian Coastal Flow Data

DTIC Science & Technology

2015-09-30

Lagrangian Coastal Flow Data Dr. Pierre F.J. Lermusiaux Department of Mechanical Engineering Center for Ocean Science and Engineering Massachusetts...Develop and apply theory, schemes and computational systems for rigorous Bayesian nonlinear assimilation of Eulerian and Lagrangian coastal flow data...coastal ocean fields, both in Eulerian and Lagrangian forms. - Further develop and implement our GMM-DO schemes for robust Bayesian nonlinear estimation

A new approach to enforce element-wise mass/species balance using the augmented Lagrangian method

NASA Astrophysics Data System (ADS)

Chang, J.; Nakshatrala, K.

2015-12-01

The least-squares finite element method (LSFEM) is one of many ways in which one can discretize and express a set of first ordered partial differential equations as a mixed formulation. However, the standard LSFEM is not locally conservative by design. The absence of this physical property can have serious implications in the numerical simulation of subsurface flow and transport. Two commonly employed ways to circumvent this issue is through the Lagrange multiplier method, which explicitly satisfies the element-wise divergence by introducing new unknowns, or through appending a penalty factor to the continuity constraint, which reduces the violation in the mass balance. However, these methodologies have some well-known drawbacks. Herein, we propose a new approach to improve the local balance of species/mass balance. The approach augments constraints to a least-square function by a novel mathematical construction of the local species/mass balance, which is different from the conventional ways. The resulting constrained optimization problem is solved using the augmented Lagrangian, which corrects the balance errors in an iterative fashion. The advantages of this methodology are that the problem size is not increased (thus preserving the symmetry and positive definite-ness) and that one need not provide an accurate guess for the initial penalty to reach a prescribed mass balance tolerance. We derive the least-squares weighting needed to ensure accurate solutions. We also demonstrate the robustness of the weighted LSFEM coupled with the augmented Lagrangian by solving large-scale heterogenous and variably saturated flow through porous media problems. The performance of the iterative solvers with respect to various user-defined augmented Lagrangian parameters will be documented.

Euler-Lagrangian computation for estuarine hydrodynamics

USGS Publications Warehouse

Cheng, Ralph T.

1983-01-01

The transport of conservative and suspended matter in fluid flows is a phenomenon of Lagrangian nature because the process is usually convection dominant. Nearly all numerical investigations of such problems use an Eulerian formulation for the convenience that the computational grids are fixed in space and because the vast majority of field data are collected in an Eulerian reference frame. Several examples are given in this paper to illustrate a modeling approach which combines the advantages of both the Eulerian and Lagrangian computational techniques.

Detecting reactive islands using Lagrangian descriptors and the relevance to transition path sampling.

PubMed

Patra, Sarbani; Keshavamurthy, Srihari

2018-02-14

It has been known for sometime now that isomerization reactions, classically, are mediated by phase space structures called reactive islands (RI). RIs provide one possible route to correct for the nonstatistical effects in the reaction dynamics. In this work, we map out the reactive islands for the two dimensional Müller-Brown model potential and show that the reactive islands are intimately linked to the issue of rare event sampling. In particular, we establish the sensitivity of the so called committor probabilities, useful quantities in the transition path sampling technique, to the hierarchical RI structures. Mapping out the RI structure for high dimensional systems, however, is a challenging task. Here, we show that the technique of Lagrangian descriptors is able to effectively identify the RI hierarchy in the model system. Based on our results, we suggest that the Lagrangian descriptors can be useful for detecting RIs in high dimensional systems.

An extended Lagrangian method

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing

1993-01-01

A unique formulation of describing fluid motion is presented. The method, referred to as 'extended Lagrangian method', is interesting from both theoretical and numerical points of view. The formulation offers accuracy in numerical solution by avoiding numerical diffusion resulting from mixing of fluxes in the Eulerian description. Meanwhile, it also avoids the inaccuracy incurred due to geometry and variable interpolations used by the previous Lagrangian methods. The present method is general and capable of treating subsonic flows as well as supersonic flows. The method proposed in this paper is robust and stable. It automatically adapts to flow features without resorting to clustering, thereby maintaining rather uniform grid spacing throughout and large time step. Moreover, the method is shown to resolve multidimensional discontinuities with a high level of accuracy, similar to that found in 1D problems.

An Eulerian/Lagrangian coupling procedure for three-dimensional vortical flows

NASA Technical Reports Server (NTRS)

Felici, Helene M.; Drela, Mark

1993-01-01

A coupled Eulerian/Lagrangian method is presented for the reduction of numerical diffusion observed in solutions of 3D vortical flows using standard Eulerian finite-volume time-marching procedures. A Lagrangian particle tracking method, added to the Eulerian time-marching procedure, provides a correction of the Eulerian solution. In turn, the Eulerian solution is used to integrate the Lagrangian state-vector along the particles trajectories. While the Eulerian solution ensures the conservation of mass and sets the pressure field, the particle markers describe accurately the convection properties and enhance the vorticity and entropy capturing capabilities of the Eulerian solver. The Eulerian/Lagrangian coupling strategies are discussed and the combined scheme is tested on a constant stagnation pressure flow in a 90 deg bend and on a swirling pipe flow. As the numerical diffusion is reduced when using the Lagrangian correction, a vorticity gradient augmentation is identified as a basic problem of this inviscid calculation.

Extended hamiltonian formalism and Lorentz-violating lagrangians

NASA Astrophysics Data System (ADS)

Colladay, Don

2017-09-01

A new perspective on the classical mechanical formulation of particle trajectories in Lorentz-violating theories is presented. Using the extended hamiltonian formalism, a Legendre Transformation between the associated covariant lagrangian and hamiltonian varieties is constructed. This approach enables calculation of trajectories using Hamilton's equations in momentum space and the Euler-Lagrange equations in velocity space away from certain singular points that arise in the theory. Singular points are naturally de-singularized by requiring the trajectories to be smooth functions of both velocity and momentum variables. In addition, it is possible to identify specific sheets of the dispersion relations that correspond to specific solutions for the lagrangian. Examples corresponding to bipartite Finsler functions are computed in detail. A direct connection between the lagrangians and the field-theoretic solutions to the Dirac equation is also established for a special case.

On Lagrangian residual currents with applications in south San Francisco Bay, California

USGS Publications Warehouse

Cheng, Ralph T.; Casulli, Vincenzo

1982-01-01

The Lagrangian residual circulation has often been introduced as the sum of the Eulerian residual circulation and the Stokes' drift. Unfortunately, this definition of the Lagrangian residual circulation is conceptually incorrect because both the Eulerian residual circulation and the Stokes' drift are Eulerian variables. In this paper a classification of various residual variables are reviewed and properly defined. The Lagrangian residual circulation is then studied by means of a two-stage formulation of a computer model. The tidal circulation is first computed in a conventional Eulerian way, and then the Lagrangian residual circulation is determined by a method patterned after the method of markers and cells. To demonstrate properties of the Lagrangian residual circulation, application of this approach in South San Francisco Bay, California, is considered. With the aid of the model results, properties of the Eulerian and Lagrangian residual circulation are examined. It can be concluded that estimation of the Lagrangian residual circulation from Eulerian data may lead to unacceptable error, particularly in a tidal estuary where the tidal excursion is of the same order of magnitude as the length scale of the basin. A direction calculation of the Lagrangian residual circulation must be made and has been shown to be feasible.

Pupil Dilation to Explicit and Non-Explicit Sexual Stimuli.

PubMed

Watts, Tuesday M; Holmes, Luke; Savin-Williams, Ritch C; Rieger, Gerulf

2017-01-01

Pupil dilation to explicit sexual stimuli (footage of naked and aroused men or women) can elicit sex and sexual orientation differences in sexual response. If similar patterns were replicated with non-explicit sexual stimuli (footage of dressed men and women), then pupil dilation could be indicative of automatic sexual response in fully noninvasive designs. We examined this in 325 men and women with varied sexual orientations to determine whether dilation patterns to non-explicit sexual stimuli resembled those to explicit sexual stimuli depicting the same sex or other sex. Sexual orientation differences in pupil dilation to non-explicit sexual stimuli mirrored those to explicit sexual stimuli. However, the relationship of dilation to non-explicit sexual stimuli with dilation to corresponding explicit sexual stimuli was modest, and effect magnitudes were smaller with non-explicit sexual stimuli than explicit sexual stimuli. The prediction that sexual orientation differences in pupil dilation are larger in men than in women was confirmed with explicit sexual stimuli but not with non-explicit sexual stimuli.

On the Lagrangian description of dissipative systems

NASA Astrophysics Data System (ADS)

Martínez-Pérez, N. E.; Ramírez, C.

2018-03-01

We consider the Lagrangian formulation with duplicated variables of dissipative mechanical systems. The application of Noether theorem leads to physical observable quantities which are not conserved, like energy and angular momentum, and conserved quantities, like the Hamiltonian, that generate symmetry transformations and do not correspond to observables. We show that there are simple relations among the equations satisfied by these two types of quantities. In the case of the damped harmonic oscillator, from the quantities obtained by the Noether theorem follows the algebra of Feshbach and Tikochinsky. Furthermore, if we consider the whole dynamics, the degrees of freedom separate into a physical and an unphysical sector. We analyze several cases, with linear and nonlinear dissipative forces; the physical consistency of the solutions is ensured, observing that the unphysical sector has always the trivial solution.

Explicit filtering in large eddy simulation using a discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Brazell, Matthew J.

The discontinuous Galerkin (DG) method is a formulation of the finite element method (FEM). DG provides the ability for a high order of accuracy in complex geometries, and allows for highly efficient parallelization algorithms. These attributes make the DG method attractive for solving the Navier-Stokes equations for large eddy simulation (LES). The main goal of this work is to investigate the feasibility of adopting an explicit filter in the numerical solution of the Navier-Stokes equations with DG. Explicit filtering has been shown to increase the numerical stability of under-resolved simulations and is needed for LES with dynamic sub-grid scale (SGS) models. The explicit filter takes advantage of DG's framework where the solution is approximated using a polyno- mial basis where the higher modes of the solution correspond to a higher order polynomial basis. By removing high order modes, the filtered solution contains low order frequency content much like an explicit low pass filter. The explicit filter implementation is tested on a simple 1-D solver with an initial condi- tion that has some similarity to turbulent flows. The explicit filter does restrict the resolution as well as remove accumulated energy in the higher modes from aliasing. However, the ex- plicit filter is unable to remove numerical errors causing numerical dissipation. A second test case solves the 3-D Navier-Stokes equations of the Taylor-Green vortex flow (TGV). The TGV is useful for SGS model testing because it is initially laminar and transitions into a fully turbulent flow. The SGS models investigated include the constant coefficient Smagorinsky model, dynamic Smagorinsky model, and dynamic Heinz model. The constant coefficient Smagorinsky model is over dissipative, this is generally not desirable however it does add stability. The dynamic Smagorinsky model generally performs better, especially during the laminar-turbulent transition region as expected. The dynamic Heinz model which is

Parent formulation at the Lagrangian level

NASA Astrophysics Data System (ADS)

Grigoriev, Maxim

2011-07-01

The recently proposed first-order parent formalism at the level of equations of motion is specialized to the case of Lagrangian systems. It is shown that for diffeomorphism-invariant theories the parent formulation takes the form of an AKSZ-type sigma model. The proposed formulation can be also seen as a Lagrangian version of the BV-BRST extension of the Vasiliev unfolded approach. We also discuss its possible interpretation as a multidimensional generalization of the Hamiltonian BFV-BRST formalism. The general construction is illustrated by examples of (parametrized) mechanics, relativistic particle, Yang-Mills theory, and gravity.

Assimilating Eulerian and Lagrangian data in traffic-flow models

NASA Astrophysics Data System (ADS)

Xia, Chao; Cochrane, Courtney; DeGuire, Joseph; Fan, Gaoyang; Holmes, Emma; McGuirl, Melissa; Murphy, Patrick; Palmer, Jenna; Carter, Paul; Slivinski, Laura; Sandstede, Björn

2017-05-01

Data assimilation of traffic flow remains a challenging problem. One difficulty is that data come from different sources ranging from stationary sensors and camera data to GPS and cell phone data from moving cars. Sensors and cameras give information about traffic density, while GPS data provide information about the positions and velocities of individual cars. Previous methods for assimilating Lagrangian data collected from individual cars relied on specific properties of the underlying computational model or its reformulation in Lagrangian coordinates. These approaches make it hard to assimilate both Eulerian density and Lagrangian positional data simultaneously. In this paper, we propose an alternative approach that allows us to assimilate both Eulerian and Lagrangian data. We show that the proposed algorithm is accurate and works well in different traffic scenarios and regardless of whether ensemble Kalman or particle filters are used. We also show that the algorithm is capable of estimating parameters and assimilating real traffic observations and synthetic observations obtained from microscopic models.

Hamiltonian stability for weighted measure and generalized Lagrangian mean curvature flow

NASA Astrophysics Data System (ADS)

Kajigaya, Toru; Kunikawa, Keita

2018-06-01

In this paper, we generalize several results for the Hamiltonian stability and the mean curvature flow of Lagrangian submanifolds in a Kähler-Einstein manifold to more general Kähler manifolds including a Fano manifold equipped with a Kähler form ω ∈ 2 πc1(M) by using the method proposed by Behrndt (2011). Namely, we first consider a weighted measure on a Lagrangian submanifold L in a Kähler manifold M and investigate the variational problem of L for the weighted volume functional. We call a stationary point of the weighted volume functional f-minimal, and define the notion of Hamiltonian f-stability as a local minimizer under Hamiltonian deformations. We show such examples naturally appear in a toric Fano manifold. Moreover, we consider the generalized Lagrangian mean curvature flow in a Fano manifold which is introduced by Behrndt and Smoczyk-Wang. We generalize the result of H. Li, and show that if the initial Lagrangian submanifold is a small Hamiltonian deformation of an f-minimal and Hamiltonian f-stable Lagrangian submanifold, then the generalized MCF converges exponentially fast to an f-minimal Lagrangian submanifold.

A macroscopic plasma Lagrangian and its application to wave interactions and resonances

NASA Technical Reports Server (NTRS)

Peng, Y. K. M.

1974-01-01

The derivation of a macroscopic plasma Lagrangian is considered, along with its application to the description of nonlinear three-wave interaction in a homogeneous plasma and linear resonance oscillations in a inhomogeneous plasma. One approach to obtain the Lagrangian is via the inverse problem of the calculus of variations for arbitrary first and second order quasilinear partial differential systems. Necessary and sufficient conditions for the given equations to be Euler-Lagrange equations of a Lagrangian are obtained. These conditions are then used to determine the transformations that convert some classes of non-Euler-Lagrange equations to Euler-Lagrange equation form. The Lagrangians for a linear resistive transmission line and a linear warm collisional plasma are derived as examples. Using energy considerations, the correct macroscopic plasma Lagrangian is shown to differ from the velocity-integrated low Lagrangian by a macroscopic potential energy that equals twice the particle thermal kinetic energy plus the energy lost by heat conduction.

Atomization simulations using an Eulerian-VOF-Lagrangian method

NASA Technical Reports Server (NTRS)

Chen, Yen-Sen; Shang, Huan-Min; Liaw, Paul; Chen, C. P.

1994-01-01

This paper summarizes the technical development and validation of a multiphase computational fluid dynamics (CFD) numerical method using the volume-of-fluid (VOF) model and a Lagrangian tracking model which can be employed to analyze general multiphase flow problems with free surface mechanism. The gas-liquid interface mass, momentum and energy conservations are modeled by continuum surface mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed flow regimes. The objectives of the present study are to develop and verify the fractional volume-of-fluid cell partitioning approach into a predictor-corrector algorithm and to demonstrate the effectiveness of the present innovative approach by simulating benchmark problems including the coaxial jet atomization.

A shifted hyperbolic augmented Lagrangian-based artificial fish two-swarm algorithm with guaranteed convergence for constrained global optimization

NASA Astrophysics Data System (ADS)

Rocha, Ana Maria A. C.; Costa, M. Fernanda P.; Fernandes, Edite M. G. P.

2016-12-01

This article presents a shifted hyperbolic penalty function and proposes an augmented Lagrangian-based algorithm for non-convex constrained global optimization problems. Convergence to an ?-global minimizer is proved. At each iteration k, the algorithm requires the ?-global minimization of a bound constrained optimization subproblem, where ?. The subproblems are solved by a stochastic population-based metaheuristic that relies on the artificial fish swarm paradigm and a two-swarm strategy. To enhance the speed of convergence, the algorithm invokes the Nelder-Mead local search with a dynamically defined probability. Numerical experiments with benchmark functions and engineering design problems are presented. The results show that the proposed shifted hyperbolic augmented Lagrangian compares favorably with other deterministic and stochastic penalty-based methods.

The coupling effects of kinematics and flexibility on the Lagrangian dynamic formulation of open chain deformable links

NASA Technical Reports Server (NTRS)

Changizi, Koorosh

1989-01-01

A nonlinear Lagrangian formulation for the spatial kinematic and dynamic analysis of open chain deformable links consisting of cylindrical joints that connect pairs of flexible links is developed. The special cases of revolute or prismatic joint can also be obtained from the kinematic equations. The kinematic equations are described using a 4x4 matrix method. The configuration of each deformable link in the open loop kinematic chain is identified using a coupled set of relative joint variables, constant geometric parameters, and elastic coordinates. The elastic coordinates define the link deformation with respect to a selected joint coordinate system that is consistent with the kinematic constraints on the boundary of the deformable link. These coordinates can be introduced using approximation techniques such as Rayleigh-Ritz method, finite element technique or any other desired approach. The large relative motion between two neighboring links are defined by a set of joint coordinates which describes the large relative translational and rotational motion between two neighboring joint coordinate systems. The origin of these coordinate systems are rigidly attached to the neighboring links at the joint definition points along the axis of motion.

Microscopic Lagrangian description of warm plasmas. IV - Macroscopic approximation

NASA Technical Reports Server (NTRS)

Kim, H.; Crawford, F. W.

1983-01-01

The averaged-Lagrangian method is applied to linear wave propagation and nonlinear three-wave interaction in a warm magnetoplasma, in the macroscopic approximation. The microscopic Lagrangian treated by Kim and Crawford (1977) and by Galloway and Crawford (1977) is first expanded to third order in perturbation. Velocity integration is then carried out, before applying Hamilton's principle to obtain a general description of wave propagation and coupling. The results are specialized to the case of interaction between two electron plasma waves and an Alfven wave. The method is shown to be more powerful than the alternative possibility of working from the beginning with a macroscopic Lagrangian density.

Extending geometrical optics: A Lagrangian theory for vector waves

NASA Astrophysics Data System (ADS)

Ruiz, D. E.

2016-10-01

Even diffraction aside, the commonly known equations of geometrical optics (GO) are not entirely accurate. GO considers wave rays as classical particles, which are completely described by their coordinates and momenta, but rays have another degree of freedom, namely, polarization. As a result, wave rays can behave as particles with spin. A well-known example of polarization dynamics is wave-mode conversion, which can be interpreted as rotation of the (classical) ``wave spin.'' However, there are other less-known manifestations of the wave spin, such as polarization precession and polarization-driven bending of ray trajectories. This talk presents recent advances in extending and reformulating GO as a first-principle Lagrangian theory, whose effective-gauge Hamiltonian governs both mentioned polarization phenomena simultaneously. Examples and numerical results are presented. When applied to classical waves, the theory correctly predicts the polarization-driven divergence of left- and right- polarized electromagnetic waves in isotropic media, such as dielectrics and nonmagnetized plasmas. In the case of particles with spin, the formalism also yields a point-particle Lagrangian model for the Dirac electron, i.e. the relativistic spin-1/2 electron, which includes both the Stern-Gerlach spin potential and the Bargmann-Michel-Telegdi spin precession. Additionally, the same theory contributes, perhaps unexpectedly, to the understanding of ponderomotive effects in both wave and particle dynamics; e.g., the formalism allows to obtain the ponderomotive Hamiltonian for a Dirac electron interacting with an arbitrarily large electromagnetic laser field with spin effects included. Supported by the NNSA SSAA Program through DOE Research Grant No. DE-NA0002948, by the U.S. DOE through Contract No. DE-AC02-09CH11466, and by the U.S. DOD NDSEG Fellowship through Contract No. 32-CFR-168a.

Functional integral for non-Lagrangian systems

NASA Astrophysics Data System (ADS)

Kochan, Denis

2010-02-01

A functional integral formulation of quantum mechanics for non-Lagrangian systems is presented. The approach, which we call “stringy quantization,” is based solely on classical equations of motion and is free of any ambiguity arising from Lagrangian and/or Hamiltonian formulation of the theory. The functionality of the proposed method is demonstrated on several examples. Special attention is paid to the stringy quantization of systems with a general A-power friction force -κq˙A. Results for A=1 are compared with those obtained in the approaches by Caldirola-Kanai, Bateman, and Kostin. Relations to the Caldeira-Leggett model and to the Feynman-Vernon approach are discussed as well.

Effective Lagrangian in de Sitter spacetime

NASA Astrophysics Data System (ADS)

Kitamoto, Hiroyuki; Kitazawa, Yoshihisa

2017-01-01

Scale invariant fluctuations of metric are a universal feature of quantum gravity in de Sitter spacetime. We construct an effective Lagrangian which summarizes their implications on local physics by integrating superhorizon metric fluctuations. It shows infrared quantum effects are local and render fundamental couplings time dependent. We impose Lorenz invariance on the effective Lagrangian as it is required by the principle of general covariance. We show that such a requirement leads to unique physical predictions by fixing the quantization ambiguities. We explain how the gauge parameter dependence of observables is canceled. In particular the relative evolution speed of the couplings are shown to be gauge invariant.

Lagrangian transport near perturbed periodic lines in three-dimensional unsteady flows

NASA Astrophysics Data System (ADS)

Speetjens, Michel

2015-11-01

Periodic lines formed by continuous strings of periodic points are key organizing entities in the Lagrangian flow topology of certain three-dimensional (3D) time-periodic flows. Such lines generically consist of elliptic and/or hyperbolic points and thus give rise to 3D flow topologies made up of families of concentric closed trajectories embedded in chaotic regions. Weak perturbation destroys the periodic lines and causes said trajectories to coalesce into families of concentric tubes. However, emergence of isolated periodic points near the disintegrating periodic lines and/or partitioning of the original lines into elliptic and hyperbolic segments interrupt the tube formation. This yields incomplete tubes that interact with the (chaotic) environment through their open ends, resulting in intricate and essentially 3D flow topologies These phenomena have been observed in various realistic flows yet the underlying mechanisms are to date only partially understood. This study deepens insight into the (perturbed) Lagrangian dynamics of these flows by way of a linearized representation of the equations of motion near the periodic lines. Predictions on the basis of this investigation are in full (qualitative) agreement with observed behavior in the actual flows

Forms of null Lagrangians in field theories of continuum mechanics

NASA Astrophysics Data System (ADS)

Kovalev, V. A.; Radaev, Yu. N.

2012-02-01

The divergence representation of a null Lagrangian that is regular in a star-shaped domain is used to obtain its general expression containing field gradients of order ≤ 1 in the case of spacetime of arbitrary dimension. It is shown that for a static three-component field in the three-dimensional space, a null Lagrangian can contain up to 15 independent elements in total. The general form of a null Lagrangian in the four-dimensional Minkowski spacetime is obtained (the number of physical field variables is assumed arbitrary). A complete theory of the null Lagrangian for the n-dimensional spacetime manifold (including the four-dimensional Minkowski spacetime as a special case) is given. Null Lagrangians are then used as a basis for solving an important variational problem of an integrating factor. This problem involves searching for factors that depend on the spacetime variables, field variables, and their gradients and, for a given system of partial differential equations, ensure the equality between the scalar product of a vector multiplier by the system vector and some divergence expression for arbitrary field variables and, hence, allow one to formulate a divergence conservation law on solutions to the system.

The canonical Lagrangian approach to three-space general relativity

NASA Astrophysics Data System (ADS)

Shyam, Vasudev; Venkatesh, Madhavan

2013-07-01

We study the action for the three-space formalism of general relativity, better known as the Barbour-Foster-Ó Murchadha action, which is a square-root Baierlein-Sharp-Wheeler action. In particular, we explore the (pre)symplectic structure by pulling it back via a Legendre map to the tangent bundle of the configuration space of this action. With it we attain the canonical Lagrangian vector field which generates the gauge transformations (3-diffeomorphisms) and the true physical evolution of the system. This vector field encapsulates all the dynamics of the system. We also discuss briefly the observables and perennials for this theory. We then present a symplectic reduction of the constrained phase space.

Lagrangian turbulence: Structures and mixing in admissible model flows

NASA Astrophysics Data System (ADS)

Ottino, Julio M.

1991-12-01

The goal of our research was to bridge the gap between modern ideas from dynamical systems and chaos and more traditional approaches to turbulence. In order to reach this objective we conducted theoretical and computational work on two systems: (1) a perturbed-Kelvin cat eyes flow, and (2) prototype solutions of the Navier-Stokes equations near solid walls. The main results obtained are two-fold: we have been able to produce flows capable of producing complex distributions of vorticity, and we have been able to construct flowfields, based on solutions of the Navier-Stokes equations, which are capable of displaying both Eulerian and Lagrangian turbulence. These results exemplify typical mechanisms of mixing enhancement in transitional flows.

The Monotonic Lagrangian Grid for Rapid Air-Traffic Evaluation

NASA Technical Reports Server (NTRS)

Kaplan, Carolyn; Dahm, Johann; Oran, Elaine; Alexandrov, Natalia; Boris, Jay

2010-01-01

The Air Traffic Monotonic Lagrangian Grid (ATMLG) is presented as a tool to evaluate new air traffic system concepts. The model, based on an algorithm called the Monotonic Lagrangian Grid (MLG), can quickly sort, track, and update positions of many aircraft, both on the ground (at airports) and in the air. The underlying data structure is based on the MLG, which is used for sorting and ordering positions and other data needed to describe N moving bodies and their interactions. Aircraft that are close to each other in physical space are always near neighbors in the MLG data arrays, resulting in a fast nearest-neighbor interaction algorithm that scales as N. Recent upgrades to ATMLG include adding blank place-holders within the MLG data structure, which makes it possible to dynamically change the MLG size and also improves the quality of the MLG grid. Additional upgrades include adding FAA flight plan data, such as way-points and arrival and departure times from the Enhanced Traffic Management System (ETMS), and combining the MLG with the state-of-the-art strategic and tactical conflict detection and resolution algorithms from the NASA-developed Stratway software. In this paper, we present results from our early efforts to couple ATMLG with the Stratway software, and we demonstrate that it can be used to quickly simulate air traffic flow for a very large ETMS dataset.

A unifying framework for ghost-free Lorentz-invariant Lagrangian field theories

NASA Astrophysics Data System (ADS)

Li, Wenliang

2018-04-01

We propose a framework for Lorentz-invariant Lagrangian field theories where Ostrogradsky's scalar ghosts could be absent. A key ingredient is the generalized Kronecker delta. The general Lagrangians are reformulated in the language of differential forms. The absence of higher order equations of motion for the scalar modes stems from the basic fact that every exact form is closed. The well-established Lagrangian theories for spin-0, spin-1, p-form, spin-2 fields have natural formulations in this framework. We also propose novel building blocks for Lagrangian field theories. Some of them are novel nonlinear derivative terms for spin-2 fields. It is nontrivial that Ostrogradsky's scalar ghosts are absent in these fully nonlinear theories.

A river-scale Lagrangian experiment examining controls on phytoplankton dynamics in the presence and absence of treated wastewater effluent high in ammonium

USGS Publications Warehouse

Kraus, Tamara; Carpenter, Kurt; Bergamaschi, Brian; Parker, Alexander; Stumpner, Elizabeth; Downing, Bryan D.; Travis, Nicole; Wilkerson, Frances; Kendall, Carol; Mussen, Timothy

2017-01-01

Phytoplankton are critical component of the food web in most large rivers and estuaries, and thus identifying dominant controls on phytoplankton abundance and species composition is important to scientists, managers, and policymakers. Recent studies from a variety of systems indicate that ammonium ( NH+4) in treated wastewater effluent decreases primary production and alters phytoplankton species composition. However, these findings are based mainly on laboratory and enclosure studies, which may not adequately represent natural systems. To test effects of effluent high in ammonium on phytoplankton at the ecosystem scale, we conducted whole-river–scale experiments by halting discharges to the Sacramento River from the regional wastewater treatment plant (WWTP), and used a Lagrangian approach to compare changes in phytoplankton abundance and species composition in the presence (+EFF) and absence (−EFF) of effluent. Over 5 d of downstream travel from 20 km above to 50 km below the WWTP, chlorophyll concentrations declined from 15–25 to ∼2.5 μg L−1, irrespective of effluent addition. Benthic diatoms were dominant in most samples. We found no significant difference in phytoplankton abundance or species composition between +EFF and −EFF conditions. Moreover, greatest declines in chlorophyll occurred upstream of the WWTP where NH+4 concentrations were low. Grazing by clams and zooplankton could not account for observed losses, suggesting other factors such as hydrodynamics and light limitation were responsible for phytoplankton declines. These results highlight the advantages of conducting ecosystem-scale, Lagrangian-based experiments to understand the dynamic and complex interplay between physical, chemical, and biological factors that control phytoplankton populations.

Leading-order classical Lagrangians for the nonminimal standard-model extension

NASA Astrophysics Data System (ADS)

Reis, J. A. A. S.; Schreck, M.

2018-03-01

In this paper, we derive the general leading-order classical Lagrangian covering all fermion operators of the nonminimal standard-model extension (SME). Such a Lagrangian is considered to be the point-particle analog of the effective field theory description of Lorentz violation that is provided by the SME. At leading order in Lorentz violation, the Lagrangian obtained satisfies the set of five nonlinear equations that govern the map from the field theory to the classical description. This result can be of use for phenomenological studies of classical bodies in gravitational fields.

Spinor matter fields in SL(2,C) gauge theories of gravity: Lagrangian and Hamiltonian approaches

NASA Astrophysics Data System (ADS)

Antonowicz, Marek; Szczyrba, Wiktor

1985-06-01

We consider the SL(2,C)-covariant Lagrangian formulation of gravitational theories with the presence of spinor matter fields. The invariance properties of such theories give rise to the conservation laws (the contracted Bianchi identities) having in the presence of matter fields a more complicated form than those known in the literature previously. A general SL(2,C) gauge theory of gravity is cast into an SL(2,C)-covariant Hamiltonian formulation. Breaking the SL(2,C) symmetry of the system to the SU(2) symmetry, by introducing a spacelike slicing of spacetime, we get an SU(2)-covariant Hamiltonian picture. The qualitative analysis of SL(2,C) gauge theories of gravity in the SU(2)-covariant formulation enables us to define the dynamical symplectic variables and the gauge variables of the theory under consideration as well as to divide the set of field equations into the dynamical equations and the constraints. In the SU(2)-covariant Hamiltonian formulation the primary constraints, which are generic for first-order matter Lagrangians (Dirac, Weyl, Fierz-Pauli), can be reduced. The effective matter symplectic variables are given by SU(2)-spinor-valued half-forms on three-dimensional slices of spacetime. The coupled Einstein-Cartan-Dirac (Weyl, Fierz-Pauli) system is analyzed from the (3+1) point of view. This analysis is complete; the field equations of the Einstein-Cartan-Dirac theory split into 18 gravitational dynamical equations, 8 dynamical Dirac equations, and 7 first-class constraints. The system has 4+8=12 independent degrees of freedom in the phase space.

Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins.

PubMed

Junginger, Andrej; Duvenbeck, Lennart; Feldmaier, Matthias; Main, Jörg; Wunner, Günter; Hernandez, Rigoberto

2017-08-14

In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all times. This task is especially demanding in time-dependent or driven systems because therein the dividing surface (DS) between these states often exhibits a nontrivial time-dependence. The so-called transition state (TS) trajectory has been seen to define a DS which is free of recrossings in a large number of one-dimensional reactions across time-dependent barriers and thus, allows one to determine exact reaction rates. A fundamental challenge to applying this method is the construction of the TS trajectory itself. The minimization of Lagrangian descriptors (LDs) provides a general and powerful scheme to obtain that trajectory even when perturbation theory fails. Both approaches encounter possible breakdowns when the overall potential is bounded, admitting the possibility of returns to the barrier long after the trajectories have reached the product or reactant wells. Such global dynamics cannot be captured by perturbation theory. Meanwhile, in the LD-DS approach, it leads to the emergence of additional local minima which make it difficult to extract the optimal branch associated with the desired TS trajectory. In this work, we illustrate this behavior for a time-dependent double-well potential revealing a self-similar structure of the LD, and we demonstrate how the reflections and side-minima can be addressed by an appropriate modification of the LD associated with the direct rate across the barrier.

Lagrangian methods in nonlinear plasma wave interaction

NASA Technical Reports Server (NTRS)

Crawford, F. W.

1980-01-01

Analysis of nonlinear plasma wave interactions is usually very complicated, and simplifying mathematical approaches are highly desirable. The application of averaged-Lagrangian methods offers a considerable reduction in effort, with improved insight into synchronism and conservation (Manley-Rowe) relations. This chapter indicates how suitable Lagrangian densities have been defined, expanded, and manipulated to describe nonlinear wave-wave and wave-particle interactions in the microscopic, macroscopic and cold plasma models. Recently, further simplifications have been introduced by the use of techniques derived from Lie algebra. These and likely future developments are reviewed briefly.

Alignment dynamics of diffusive scalar gradient in a two-dimensional model flow

NASA Astrophysics Data System (ADS)

Gonzalez, M.

2018-04-01

The Lagrangian two-dimensional approach of scalar gradient kinematics is revisited accounting for molecular diffusion. Numerical simulations are performed in an analytic, parameterized model flow, which enables considering different regimes of scalar gradient dynamics. Attention is especially focused on the influence of molecular diffusion on Lagrangian statistical orientations and on the dynamics of scalar gradient alignment.

Rigid-flexible coupling dynamic modeling and investigation of a redundantly actuated parallel manipulator with multiple actuation modes

NASA Astrophysics Data System (ADS)

Liang, Dong; Song, Yimin; Sun, Tao; Jin, Xueying

2017-09-01

A systematic dynamic modeling methodology is presented to develop the rigid-flexible coupling dynamic model (RFDM) of an emerging flexible parallel manipulator with multiple actuation modes. By virtue of assumed mode method, the general dynamic model of an arbitrary flexible body with any number of lumped parameters is derived in an explicit closed form, which possesses the modular characteristic. Then the completely dynamic model of system is formulated based on the flexible multi-body dynamics (FMD) theory and the augmented Lagrangian multipliers method. An approach of combining the Udwadia-Kalaba formulation with the hybrid TR-BDF2 numerical algorithm is proposed to address the nonlinear RFDM. Two simulation cases are performed to investigate the dynamic performance of the manipulator with different actuation modes. The results indicate that the redundant actuation modes can effectively attenuate vibration and guarantee higher dynamic performance compared to the traditional non-redundant actuation modes. Finally, a virtual prototype model is developed to demonstrate the validity of the presented RFDM. The systematic methodology proposed in this study can be conveniently extended for the dynamic modeling and controller design of other planar flexible parallel manipulators, especially the emerging ones with multiple actuation modes.

Using Lagrangian Coherent Structures to understand coastal water quality

NASA Astrophysics Data System (ADS)

Fiorentino, L. A.; Olascoaga, M. J.; Reniers, A.; Feng, Z.; Beron-Vera, F. J.; MacMahan, J. H.

2012-09-01

The accumulation of pollutants near the shoreline can result in low quality coastal water with negative effects on human health. To understand the role of mixing by tidal flows in coastal water quality we study the nearshore Lagrangian circulation. Specifically, we reveal Lagrangian Coherent Structures (LCSs), i.e., distinguished material curves which shape global mixing patterns and thus act as skeletons of the Lagrangian circulation. This is done using the recently developed geodesic theory of transport barriers. Particular focus is placed on Hobie Beach, a recreational subtropical marine beach located in Virginia Key, Miami, Florida. According to studies of water quality, Hobie Beach is characterized by high microbial levels. Possible sources of pollution in Hobie Beach include human bather shedding, dog fecal matter, runoff, and sand efflux at high tides. Consistent with the patterns formed by satellite-tracked drifter trajectories, the LCSs extracted from simulated currents reveal a Lagrangian circulation favoring the retention near the shoreline of pollutants released along the shoreline, which can help explain the low quality water registered at Hobie Beach.

Integration over families of Lagrangian submanifolds in BV formalism

NASA Astrophysics Data System (ADS)

Mikhailov, Andrei

2018-03-01

Gauge fixing is interpreted in BV formalism as a choice of Lagrangian submanifold in an odd symplectic manifold (the BV phase space). A natural construction defines an integration procedure on families of Lagrangian submanifolds. In string perturbation theory, the moduli space integrals of higher genus amplitudes can be interpreted in this way. We discuss the role of gauge symmetries in this construction. We derive the conditions which should be imposed on gauge symmetries for the consistency of our integration procedure. We explain how these conditions behave under the deformations of the worldsheet theory. In particular, we show that integrated vertex operator is actually an inhomogeneous differential form on the space of Lagrangian submanifolds.

Flowfield-Dependent Mixed Explicit-Implicit (FDMEL) Algorithm for Computational Fluid Dynamics

NASA Technical Reports Server (NTRS)

Garcia, S. M.; Chung, T. J.

1997-01-01

Despite significant achievements in computational fluid dynamics, there still remain many fluid flow phenomena not well understood. For example, the prediction of temperature distributions is inaccurate when temperature gradients are high, particularly in shock wave turbulent boundary layer interactions close to the wall. Complexities of fluid flow phenomena include transition to turbulence, relaminarization separated flows, transition between viscous and inviscid incompressible and compressible flows, among others, in all speed regimes. The purpose of this paper is to introduce a new approach, called the Flowfield-Dependent Mixed Explicit-Implicit (FDMEI) method, in an attempt to resolve these difficult issues in Computational Fluid Dynamics (CFD). In this process, a total of six implicitness parameters characteristic of the current flowfield are introduced. They are calculated from the current flowfield or changes of Mach numbers, Reynolds numbers, Peclet numbers, and Damkoehler numbers (if reacting) at each nodal point and time step. This implies that every nodal point or element is provided with different or unique numerical scheme according to their current flowfield situations, whether compressible, incompressible, viscous, inviscid, laminar, turbulent, reacting, or nonreacting. In this procedure, discontinuities or fluctuations of an variables between adjacent nodal points are determined accurately. If these implicitness parameters are fixed to certain numbers instead of being calculated from the flowfield information, then practically all currently available schemes of finite differences or finite elements arise as special cases. Some benchmark problems to be presented in this paper will show the validity, accuracy, and efficiency of the proposed methodology.

Nano-colloid electrophoretic transport: Fully explicit modelling via dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Hassanzadeh Afrouzi, Hamid; Farhadi, Mousa; Sedighi, Kurosh; Moshfegh, Abouzar

2018-02-01

In present study, a novel fully explicit approach using dissipative particle dynamics (DPD) method is introduced for modelling electrophoretic transport of nano-colloids in an electrolyte solution. Slater type charge smearing function included in 3D Ewald summation method is employed to treat electrostatic interaction. Moreover, capability of different thermostats are challenged to control the system temperature and study the dynamic response of colloidal electrophoretic mobility under practical ranges of external electric field in nano scale application (0.072 < E < 0.361 v / nm) covering non-linear response regime, and ionic salt concentration (0.049 < SC < 0.69 [M]) covering weak to strong Debye screening of the colloid. The effect of different colloidal repulsions are then studied on temperature, reduced mobility and zeta potential which is computed based on charge distribution within the spherical colloidal EDL. System temperature and electrophoretic mobility both show a direct and inverse relationship respectively with electric field and colloidal repulsion. Mobility declining with colloidal repulsion reaches a plateau which is a relatively constant value at each electrolyte salinity for Aii > 600 in DPD units regardless of electric field intensity. Nosé-Hoover-Lowe-Andersen and Lowe-Andersen thermostats are found to function more effectively under high electric fields (E > 0.145 [ v / nm ]) while thermal equilibrium is maintained. Reasonable agreements are achieved by benchmarking the radial distribution function with available electrolyte structure modellings, as well as comparing reduced mobility against conventional Smoluchowski and Hückel theories, and numerical solution of Poisson-Boltzmann equation.

Simulations of Sea-Ice Dynamics Using the Material-Point Method

NASA Technical Reports Server (NTRS)

Sulsky, D.; Schreyer, H.; Peterson, K.; Nguyen, G.; Coon, G.; Kwok, R.

2006-01-01

In recent years, the availability of large volumes of recorded ice motion derived from high-resolution SAR data has provided an amazingly detailed look at the deformation of the ice cover. The deformation is dominated by the appearance of linear kinematic features that have been associated with the presence of leads. These remarkable data put us in a position to begin detailed evaluation of current coupled mechanical and thermodynamic models of sea ice. This presentation will describe the material point method (MPM) for solving these model equations. MPM is a numerical method for continuum mechanics that combines the best aspects of Lagrangian and Eulerian discretizations. The material points provide a Lagrangian description of the ice that models convection naturally. Thus, properties such as ice thickness and compactness are computed in a Lagrangian frame and do not suffer from errors associated with Eulerian advection schemes, such as artificial diffusion, dispersion, or oscillations near discontinuities. This desirable property is illustrated by solving transport of ice in uniform, rotational and convergent velocity fields. Moreover, the ice geometry is represented by unconnected material points rather than a grid. This representation facilitates modeling the large deformations observed in the Arctic, as well as localized deformation along leads, and admits a sharp representation of the ice edge. MPM also easily allows the use of any ice constitutive model. The versatility of MPM is demonstrated by using two constitutive models for simulations of wind-driven ice. The first model is a standard viscous-plastic model with two thickness categories. The MPM solution to the viscous-plastic model agrees with previously published results using finite elements. The second model is a new elastic-decohesive model that explicitly represents leads. The model includes a mechanism to initiate leads, and to predict their orientation and width. The elastic-decohesion model can

Lagrangian turbulence near walls: Structures and mixing in admissible model flows

NASA Astrophysics Data System (ADS)

Ottino, J. M.

1989-05-01

The general objective of work during this period was to bridge the gap between modern ideas from dynamical systems and chaos and more traditional approaches to turbulence. In order to reach this objective we conducted theoretical and computational work on two systems: a perturbed Kelvin cat eyes flow, and prototype solutions of the Navier-Stokes equations near solid walls. The main results obtained are two-fold: production flows capable of producing complex distributions of vorticity, and constructed flow fields, based on solutions of the Navier Stokes equations, which are capable of displaying both Eulerian and Lagrangian turbulence.

Implicit–explicit (IMEX) Runge–Kutta methods for non-hydrostatic atmospheric models

DOE PAGES

Gardner, David J.; Guerra, Jorge E.; Hamon, François P.; ...

2018-04-17

The efficient simulation of non-hydrostatic atmospheric dynamics requires time integration methods capable of overcoming the explicit stability constraints on time step size arising from acoustic waves. In this work, we investigate various implicit–explicit (IMEX) additive Runge–Kutta (ARK) methods for evolving acoustic waves implicitly to enable larger time step sizes in a global non-hydrostatic atmospheric model. The IMEX formulations considered include horizontally explicit – vertically implicit (HEVI) approaches as well as splittings that treat some horizontal dynamics implicitly. In each case, the impact of solving nonlinear systems in each implicit ARK stage in a linearly implicit fashion is also explored.The accuracymore » and efficiency of the IMEX splittings, ARK methods, and solver options are evaluated on a gravity wave and baroclinic wave test case. HEVI splittings that treat some vertical dynamics explicitly do not show a benefit in solution quality or run time over the most implicit HEVI formulation. While splittings that implicitly evolve some horizontal dynamics increase the maximum stable step size of a method, the gains are insufficient to overcome the additional cost of solving a globally coupled system. Solving implicit stage systems in a linearly implicit manner limits the solver cost but this is offset by a reduction in step size to achieve the desired accuracy for some methods. Overall, the third-order ARS343 and ARK324 methods performed the best, followed by the second-order ARS232 and ARK232 methods.« less

Implicit-explicit (IMEX) Runge-Kutta methods for non-hydrostatic atmospheric models

NASA Astrophysics Data System (ADS)

Gardner, David J.; Guerra, Jorge E.; Hamon, François P.; Reynolds, Daniel R.; Ullrich, Paul A.; Woodward, Carol S.

2018-04-01

The efficient simulation of non-hydrostatic atmospheric dynamics requires time integration methods capable of overcoming the explicit stability constraints on time step size arising from acoustic waves. In this work, we investigate various implicit-explicit (IMEX) additive Runge-Kutta (ARK) methods for evolving acoustic waves implicitly to enable larger time step sizes in a global non-hydrostatic atmospheric model. The IMEX formulations considered include horizontally explicit - vertically implicit (HEVI) approaches as well as splittings that treat some horizontal dynamics implicitly. In each case, the impact of solving nonlinear systems in each implicit ARK stage in a linearly implicit fashion is also explored. The accuracy and efficiency of the IMEX splittings, ARK methods, and solver options are evaluated on a gravity wave and baroclinic wave test case. HEVI splittings that treat some vertical dynamics explicitly do not show a benefit in solution quality or run time over the most implicit HEVI formulation. While splittings that implicitly evolve some horizontal dynamics increase the maximum stable step size of a method, the gains are insufficient to overcome the additional cost of solving a globally coupled system. Solving implicit stage systems in a linearly implicit manner limits the solver cost but this is offset by a reduction in step size to achieve the desired accuracy for some methods. Overall, the third-order ARS343 and ARK324 methods performed the best, followed by the second-order ARS232 and ARK232 methods.

Implicit–explicit (IMEX) Runge–Kutta methods for non-hydrostatic atmospheric models

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

Gardner, David J.; Guerra, Jorge E.; Hamon, François P.

The efficient simulation of non-hydrostatic atmospheric dynamics requires time integration methods capable of overcoming the explicit stability constraints on time step size arising from acoustic waves. In this work, we investigate various implicit–explicit (IMEX) additive Runge–Kutta (ARK) methods for evolving acoustic waves implicitly to enable larger time step sizes in a global non-hydrostatic atmospheric model. The IMEX formulations considered include horizontally explicit – vertically implicit (HEVI) approaches as well as splittings that treat some horizontal dynamics implicitly. In each case, the impact of solving nonlinear systems in each implicit ARK stage in a linearly implicit fashion is also explored.The accuracymore » and efficiency of the IMEX splittings, ARK methods, and solver options are evaluated on a gravity wave and baroclinic wave test case. HEVI splittings that treat some vertical dynamics explicitly do not show a benefit in solution quality or run time over the most implicit HEVI formulation. While splittings that implicitly evolve some horizontal dynamics increase the maximum stable step size of a method, the gains are insufficient to overcome the additional cost of solving a globally coupled system. Solving implicit stage systems in a linearly implicit manner limits the solver cost but this is offset by a reduction in step size to achieve the desired accuracy for some methods. Overall, the third-order ARS343 and ARK324 methods performed the best, followed by the second-order ARS232 and ARK232 methods.« less

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids.

PubMed

Andrews, Casey T; Elcock, Adrian H

2014-11-11

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions-which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)-quantitatively reproduced all of the "target" MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic ( PLoS Comput. Biol. 2014 , 5 , e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP's nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically disordered

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids

PubMed Central

2015-01-01

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions—which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)—quantitatively reproduced all of the “target” MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic (PLoS Comput. Biol.2014, 5, e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP’s nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically

Influence of compressibility on the Lagrangian statistics of vorticity-strain-rate interactions.

PubMed

Danish, Mohammad; Sinha, Sawan Suman; Srinivasan, Balaji

2016-07-01

The objective of this study is to investigate the influence of compressibility on Lagrangian statistics of vorticity and strain-rate interactions. The Lagrangian statistics are extracted from "almost" time-continuous data sets of direct numerical simulations of compressible decaying isotropic turbulence by employing a cubic spline-based Lagrangian particle tracker. We study the influence of compressibility on Lagrangian statistics of alignment in terms of compressibility parameters-turbulent Mach number, normalized dilatation-rate, and flow topology. In comparison to incompressible turbulence, we observe that the presence of compressibility in a flow field weakens the alignment tendency of vorticity toward the largest strain-rate eigenvector. Based on the Lagrangian statistics of alignment conditioned on dilatation and topology, we find that the weakened tendency of alignment observed in compressible turbulence is because of a special group of fluid particles that have an initially negligible dilatation-rate and are associated with stable-focus-stretching topology.

An extended Lagrangian method for subsonic flows

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Loh, Ching Y.

1992-01-01

It is well known that fluid motion can be specified by either the Eulerian of Lagrangian description. Most of Computational Fluid Dynamics (CFD) developments over the last three decades have been based on the Eulerian description and considerable progress has been made. In particular, the upwind methods, inspired and guided by the work of Gudonov, have met with many successes in dealing with complex flows, especially where discontinuities exist. However, this shock capturing property has proven to be accurate only when the discontinuity is aligned with one of the grid lines since most upwind methods are strictly formulated in 1-D framework and only formally extended to multi-dimensions. Consequently, the attractive property of crisp resolution of these discontinuities is lost and research on genuine multi-dimensional approach has just been undertaken by several leading researchers. Nevertheless they are still based on the Eulerian description.

Lagrangian solution of supersonic real gas flows

NASA Technical Reports Server (NTRS)

Loh, Ching-Yuen; Liou, Meng-Sing

1993-01-01

The present extention of a Lagrangian approach of the Riemann solution procedure, which was originally proposed for perfect gases, to real gases, is nontrivial and requires the development of an exact real-gas Riemann solver for the Lagrangian form of the conservation laws. Calculations including complex wave interactions of various types were conducted to test the accuracy and robustness of the approach. Attention is given to the case of 2D oblique waves' capture, where a slip line is clearly in evidence; the real gas effect is demonstrated in the case of a generic engine nozzle.

Intermittent Lagrangian velocities and accelerations in three-dimensional porous medium flow.

PubMed

Holzner, M; Morales, V L; Willmann, M; Dentz, M

2015-07-01

Intermittency of Lagrangian velocity and acceleration is a key to understanding transport in complex systems ranging from fluid turbulence to flow in porous media. High-resolution optical particle tracking in a three-dimensional (3D) porous medium provides detailed 3D information on Lagrangian velocities and accelerations. We find sharp transitions close to pore throats, and low flow variability in the pore bodies, which gives rise to stretched exponential Lagrangian velocity and acceleration distributions characterized by a sharp peak at low velocity, superlinear evolution of particle dispersion, and double-peak behavior in the propagators. The velocity distribution is quantified in terms of pore geometry and flow connectivity, which forms the basis for a continuous-time random-walk model that sheds light on the observed Lagrangian flow and transport behaviors.

The time course of explicit and implicit categorization.

PubMed

Smith, J David; Zakrzewski, Alexandria C; Herberger, Eric R; Boomer, Joseph; Roeder, Jessica L; Ashby, F Gregory; Church, Barbara A

2015-10-01

Contemporary theory in cognitive neuroscience distinguishes, among the processes and utilities that serve categorization, explicit and implicit systems of category learning that learn, respectively, category rules by active hypothesis testing or adaptive behaviors by association and reinforcement. Little is known about the time course of categorization within these systems. Accordingly, the present experiments contrasted tasks that fostered explicit categorization (because they had a one-dimensional, rule-based solution) or implicit categorization (because they had a two-dimensional, information-integration solution). In Experiment 1, participants learned categories under unspeeded or speeded conditions. In Experiment 2, they applied previously trained category knowledge under unspeeded or speeded conditions. Speeded conditions selectively impaired implicit category learning and implicit mature categorization. These results illuminate the processing dynamics of explicit/implicit categorization.

A bi-population based scheme for an explicit exploration/exploitation trade-off in dynamic environments

NASA Astrophysics Data System (ADS)

Ben-Romdhane, Hajer; Krichen, Saoussen; Alba, Enrique

2017-05-01

Optimisation in changing environments is a challenging research topic since many real-world problems are inherently dynamic. Inspired by the natural evolution process, evolutionary algorithms (EAs) are among the most successful and promising approaches that have addressed dynamic optimisation problems. However, managing the exploration/exploitation trade-off in EAs is still a prevalent issue, and this is due to the difficulties associated with the control and measurement of such a behaviour. The proposal of this paper is to achieve a balance between exploration and exploitation in an explicit manner. The idea is to use two equally sized populations: the first one performs exploration while the second one is responsible for exploitation. These tasks are alternated from one generation to the next one in a regular pattern, so as to obtain a balanced search engine. Besides, we reinforce the ability of our algorithm to quickly adapt after cnhanges by means of a memory of past solutions. Such a combination aims to restrain the premature convergence, to broaden the search area, and to speed up the optimisation. We show through computational experiments, and based on a series of dynamic problems and many performance measures, that our approach improves the performance of EAs and outperforms competing algorithms.

Lagrangian Approach to Study Catalytic Fluidized Bed Reactors

NASA Astrophysics Data System (ADS)

Madi, Hossein; Hossein Madi Team; Marcelo Kaufman Rechulski Collaboration; Christian Ludwig Collaboration; Tilman Schildhauer Collaboration

2013-03-01

Lagrangian approach of fluidized bed reactors is a method, which simulates the movement of catalyst particles (caused by the fluidization) by changing the gas composition around them. Application of such an investigation is in the analysis of the state of catalysts and surface reactions under quasi-operando conditions. The hydrodynamics of catalyst particles within a fluidized bed reactor was studied to improve a Lagrangian approach. A fluidized bed methanation employed in the production of Synthetic Natural Gas from wood was chosen as the case study. The Lagrangian perspective was modified and improved to include different particle circulation patterns, which were investigated through this study. Experiments were designed to evaluate the concepts of the model. The results indicate that the setup is able to perform the designed experiments and a good agreement between the simulation and the experimental results were observed. It has been shown that fluidized bed reactors, as opposed to fixed beds, can be used to avoid the deactivation of the methanation catalyst due to carbon deposits. Carbon deposition on the catalysts tested with the Lagrangian approach was investigated by temperature programmed oxidation (TPO) analysis of ex-situ catalyst samples. This investigation was done to identify the effects of particles velocity and their circulation patterns on the amount and type of deposited carbon on the catalyst surface. Ecole Polytechnique Federale de Lausanne(EPFL), Paul Scherrer Institute (PSI)

Dynamics of tethered satellites in the vicinity of the Lagrangian point L2 of the Earth-Moon system

NASA Astrophysics Data System (ADS)

Baião, M. F.; Stuchi, T. J.

2017-08-01

This paper analyzes the dynamical evolution of satellites formed by two masses connected by a cable— tethered satellites. We derive the Lagrangian equations of motion in the neighborhood of the collinear equilibrium points, especially for the L2 , of the restricted problem of three bodies. The rigid body configuration is expanded in Legendre polynomials up to fourth degree. We present some numerical simulations of the influence of the parameters such as cable length, mass ratio and initial conditions in the behavior of the tethered satellites. The equation for the collinear equilibrium point is derived and numerically solved. The evolution of the equilibria with the variation of the cable length as a parameter is studied. We also present a discussion of the linear stability around these equilibria. Based on this analysis calculate some unstable Lyapunov orbits associated to these equilibrium points. We found periodic orbits in which the tether travels parallel to itself without involving the angular motion. The numerical applications are focused on the Earth-Moon system. However, the general character of the equations allows applications to the L1 equilibrium and obviously to systems other than the Earth-Moon.

Dynamic analysis of a needle insertion for soft materials: Arbitrary Lagrangian-Eulerian-based three-dimensional finite element analysis.

PubMed

Yamaguchi, Satoshi; Tsutsui, Kihei; Satake, Koji; Morikawa, Shigehiro; Shirai, Yoshiaki; Tanaka, Hiromi T

2014-10-01

Our goal was to develop a three-dimensional finite element model that enables dynamic analysis of needle insertion for soft materials. To demonstrate large deformation and fracture, we used the arbitrary Lagrangian-Eulerian (ALE) method for fluid analysis. We performed ALE-based finite element analysis for 3% agar gel and three types of copper needle with bevel tips. To evaluate simulation results, we compared the needle deflection and insertion force with corresponding experimental results acquired with a uniaxial manipulator. We studied the shear stress distribution of agar gel on various time scales. For 30°, 45°, and 60°, differences in deflections of each needle between both sets of results were 2.424, 2.981, and 3.737mm, respectively. For the insertion force, there was no significant difference for mismatching area error (p<0.05) between simulation and experimental results. Our results have the potential to be a stepping stone to develop pre-operative surgical planning to estimate an optimal needle insertion path for MR image-guided microwave coagulation therapy and for analyzing large deformation and fracture in biological tissues. Copyright © 2014 Elsevier Ltd. All rights reserved.

Lagrangian-based Backtracking of Oil Spill Dynamics from SAR Images: Application to Montara Case

NASA Astrophysics Data System (ADS)

Gautama, Budhi Gunadharma; Mercier, Gregoire; Fablet, Ronan; Longepe, Nicolas

2016-08-01

Within the framework of INDESO project (Infrastructure Development Space Oceanography), we address the issue of oilspill and aim at developing an operational SAR- based system for monitoring this issue in Indonesian waters from space. In this work, we focus on the backtrack- ing of an oilspill detected from SAR observations. As a case-study, we consider one large oil spill event that happened in Indonesian waters in 2009, referred to as the Montara oilspill. On 21 August 2009, the Montara Wellhead Platform had an uncontrolled release of hydrocarbons from one of the platform wells. It was estimated that 400 barrels (or approximately 64 tonnes) of crude oil were being lost per day. The uncontrolled release continued until 3 November 2009 and response operations continued until 3 December 2009. In this work, we develop a Langragian analysis and associated numerical inversion tools with a view to further analyzing the oil spread due to the Montara Wellhead Platform. Our model relies on a 2D Lagrangian transport model developed by CLS (Collecte Localisation Satellite). Our model involves four main parameters : the weights of wind- related and current-related advection, the origin and the duration of the oil leakage. Given SAR oilspill detections, we propose a numerical inversion of the parameters of the Lagrangian model, so that the simulated drift match the SAR observations of the oil spill. We demonstrate the relevance of the proposed model and numerical scheme for the Montara oilspill and further discuss their operational interest for the space-based oilspill backtracking and forecasting.

Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent.

PubMed

Doshi, Urmi; Hamelberg, Donald

2014-04-03

Molecular dynamics simulations can provide valuable atomistic insights into biomolecular function. However, the accuracy of molecular simulations on general-purpose computers depends on the time scale of the events of interest. Advanced simulation methods, such as accelerated molecular dynamics, have shown tremendous promise in sampling the conformational dynamics of biomolecules, where standard molecular dynamics simulations are nonergodic. Here we present a sampling method based on accelerated molecular dynamics in which rotatable dihedral angles and nonbonded interactions are boosted separately. This method (RaMD-db) is a different implementation of the dual-boost accelerated molecular dynamics, introduced earlier. The advantage is that this method speeds up sampling of the conformational space of biomolecules in explicit solvent, as the degrees of freedom most relevant for conformational transitions are accelerated. We tested RaMD-db on one of the most difficult sampling problems - protein folding. Starting from fully extended polypeptide chains, two fast folding α-helical proteins (Trpcage and the double mutant of C-terminal fragment of Villin headpiece) and a designed β-hairpin (Chignolin) were completely folded to their native structures in very short simulation time. Multiple folding/unfolding transitions could be observed in a single trajectory. Our results show that RaMD-db is a promisingly fast and efficient sampling method for conformational transitions in explicit solvent. RaMD-db thus opens new avenues for understanding biomolecular self-assembly and functional dynamics occurring on long time and length scales.

Lagrangian statistics and flow topology in forced two-dimensional turbulence.

PubMed

Kadoch, B; Del-Castillo-Negrete, D; Bos, W J T; Schneider, K

2011-03-01

A study of the relationship between Lagrangian statistics and flow topology in fluid turbulence is presented. The topology is characterized using the Weiss criterion, which provides a conceptually simple tool to partition the flow into topologically different regions: elliptic (vortex dominated), hyperbolic (deformation dominated), and intermediate (turbulent background). The flow corresponds to forced two-dimensional Navier-Stokes turbulence in doubly periodic and circular bounded domains, the latter with no-slip boundary conditions. In the double periodic domain, the probability density function (pdf) of the Weiss field exhibits a negative skewness consistent with the fact that in periodic domains the flow is dominated by coherent vortex structures. On the other hand, in the circular domain, the elliptic and hyperbolic regions seem to be statistically similar. We follow a Lagrangian approach and obtain the statistics by tracking large ensembles of passively advected tracers. The pdfs of residence time in the topologically different regions are computed introducing the Lagrangian Weiss field, i.e., the Weiss field computed along the particles' trajectories. In elliptic and hyperbolic regions, the pdfs of the residence time have self-similar algebraic decaying tails. In contrast, in the intermediate regions the pdf has exponential decaying tails. The conditional pdfs (with respect to the flow topology) of the Lagrangian velocity exhibit Gaussian-like behavior in the periodic and in the bounded domains. In contrast to the freely decaying turbulence case, the conditional pdfs of the Lagrangian acceleration in forced turbulence show a comparable level of intermittency in both the periodic and the bounded domains. The conditional pdfs of the Lagrangian curvature are characterized, in all cases, by self-similar power-law behavior with a decay exponent of order -2.

Measuring Explicit Word Learning of Preschool Children: A Development Study.

PubMed

Kelley, Elizabeth Spencer

2017-08-15

The purpose of this article is to present preliminary results related to the development of a new measure of explicit word learning. The measure incorporated elements of explicit vocabulary instruction and dynamic assessment and was designed to be sensitive to differences in word learning skill and to be feasible for use in clinical settings. The explicit word learning measure included brief teaching trials and repeated fine-grained measurement of semantic knowledge and production of 3 novel words (2 verbs and 1 adjective). Preschool children (N = 23) completed the measure of explicit word learning; standardized, norm-referenced measures of expressive and receptive vocabulary; and an incidental word learning task. The measure of explicit word learning provided meaningful information about word learning. Performance on the explicit measure was related to existing vocabulary knowledge and incidental word learning. Findings from this development study indicate that further examination of the measure of explicit word learning is warranted. The measure may have the potential to identify children who are poor word learners. https://doi.org/10.23641/asha.5170738.

The Lagrangian-Hamiltonian formalism for higher order field theories

NASA Astrophysics Data System (ADS)

Vitagliano, Luca

2010-06-01

We generalize the Lagrangian-Hamiltonian formalism of Skinner and Rusk to higher order field theories on fiber bundles. As a byproduct we solve the long standing problem of defining, in a coordinate free manner, a Hamiltonian formalism for higher order Lagrangian field theories. Namely, our formalism does only depend on the action functional and, therefore, unlike previously proposed ones, is free from any relevant ambiguity.

Applying the Explicit Time Central Difference Method for Numerical Simulation of the Dynamic Behavior of Elastoplastic Flexible Reinforced Plates

NASA Astrophysics Data System (ADS)

Yankovskii, A. P.

2017-12-01

Based on a stepwise algorithm involving central finite differences for the approximation in time, a mathematical model is developed for elastoplastic deformation of cross-reinforced plates with isotropically hardening materials of components of the composition. The model allows obtaining the solution of elastoplastic problems at discrete points in time by an explicit scheme. The initial boundary value problem of the dynamic behavior of flexible plates reinforced in their own plane is formulated in the von Kármán approximation with allowance for their weakened resistance to the transverse shear. With a common approach, the resolving equations corresponding to two variants of the Timoshenko theory are obtained. An explicit "cross" scheme for numerical integration of the posed initial boundary value problem has been constructed. The scheme is consistent with the incremental algorithm used for simulating the elastoplastic behavior of a reinforced medium. Calculations of the dynamic behavior have been performed for elastoplastic cylindrical bending of differently reinforced fiberglass rectangular elongated plates. It is shown that the reinforcement structure significantly affects their elastoplastic dynamic behavior. It has been found that the classical theory of plates is as a rule unacceptable for carrying out the required calculations (except for very thin plates), and the first version of the Timoshenko theory yields reasonable results only in cases of relatively thin constructions reinforced by lowmodulus fibers. Proceeding from the results of the work, it is recommended to use the second variant of the Timoshenko theory (as a more accurate one) for calculations of the elastoplastic behavior of reinforced plates.

Near-Surface Monsoonal Circulation of the Vietnam East Sea from Lagrangian Drifters

DTIC Science & Technology

2015-09-30

Sea from Lagrangian Drifters Luca Centurioni Scripps Institution of Oceanography 9500 Gilman Drive Mail Code 0213 La Jolla, California 92103...Contribute to the study of coastal and open ocean current systems in sparsely sampled regions such us the South China Sea (SCS), using a Lagrangian ...We intend to make new Lagrangian and Eulerian observations to measure the seasonal circulation 1) in the coastal waters of Vietnam and 2) in the SCS

Space tether dynamics: an introduction

NASA Astrophysics Data System (ADS)

Denny, Mark

2018-05-01

The dynamics of orbiting tethers (space elevators and skyhooks) is developed from an unusual direction: Lagrangian rather than Newtonian mechanics. These basic results are derived among others: space elevator required length with and without counterweight, location and magnitude of maximum tether tension, skyhook orbital parameters and tether tension. These conceptual devices are being increasingly discussed as technologically feasible; here they make an interesting pedagogical application of Lagrangian mechanics suitable for undergraduate physics students.

Lagrangian and Hamiltonian constraints for guiding-center Hamiltonian theories

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

Tronko, Natalia; Brizard, Alain J.

A consistent guiding-center Hamiltonian theory is derived by Lie-transform perturbation method, with terms up to second order in magnetic-field nonuniformity. Consistency is demonstrated by showing that the guiding-center transformation presented here satisfies separate Jacobian and Lagrangian constraints that have not been explored before. A new first-order term appearing in the guiding-center phase-space Lagrangian is identified through a calculation of the guiding-center polarization. It is shown that this new polarization term also yields a simpler expression of the guiding-center toroidal canonical momentum, which satisfies an exact conservation law in axisymmetric magnetic geometries. Finally, an application of the guiding-center Lagrangian constraint onmore » the guiding-center Hamiltonian yields a natural interpretation for its higher-order corrections.« less

Eulerian-Lagrangian CFD modelling of pesticide dust emissions from maize planters

NASA Astrophysics Data System (ADS)

Devarrewaere, Wouter; Foqué, Dieter; Nicolai, Bart; Nuyttens, David; Verboven, Pieter

2018-07-01

An Eulerian-Lagrangian 3D computational fluid dynamics (CFD) model of pesticide dust drift from precision vacuum planters in field conditions was developed. Tractor and planter models were positioned in an atmospheric computational domain, representing the field and its edges. Physicochemical properties of dust abraded from maize seeds (particle size, shape, porosity, density, a.i. content), dust emission rates and exhaust air velocity values at the planter fan outlets were measured experimentally and implemented in the model. The wind profile, the airflow pattern around the machines and the dust dispersion were computed. Various maize sowing scenarios with different wind conditions, dust properties, planter designs and vacuum pressures were simulated. Dust particle trajectories were calculated by means of Lagrangian particle tracking, considering nonspherical particle drag, gravity and turbulent dispersion. The dust dispersion model was previously validated with wind tunnel data. In this study, simulated pesticide concentrations in the air and on the soil in the different sowing scenarios were compared and discussed. The model predictions were similar to experimental literature data in terms of concentrations and drift distance. Pesticide exposure levels to bees during flight and foraging were estimated from the simulated concentrations. The proposed CFD model can be used in risk assessment studies and in the evaluation of dust drift mitigation measures.

Spectral-clustering approach to Lagrangian vortex detection.

PubMed

Hadjighasem, Alireza; Karrasch, Daniel; Teramoto, Hiroshi; Haller, George

2016-06-01

One of the ubiquitous features of real-life turbulent flows is the existence and persistence of coherent vortices. Here we show that such coherent vortices can be extracted as clusters of Lagrangian trajectories. We carry out the clustering on a weighted graph, with the weights measuring pairwise distances of fluid trajectories in the extended phase space of positions and time. We then extract coherent vortices from the graph using tools from spectral graph theory. Our method locates all coherent vortices in the flow simultaneously, thereby showing high potential for automated vortex tracking. We illustrate the performance of this technique by identifying coherent Lagrangian vortices in several two- and three-dimensional flows.

Turbomachinery Application of Lagrangian Dynamics to the Motion of Continuous Discrete Rotors

NASA Technical Reports Server (NTRS)

2005-01-01

The stability/instability condition of a turbine rotor with axisymmetric supports is determined in the presence of gyroscopic loads and rub-induced destabilizing forces. A modal representation of the turbine engine is used, with one mode in each of the vertical and horizontal planes. The use of non-spinning rotor modes permits an explicit treatment of gyroscopic effects. The two linearized modal equations of motion of a rotor with axisymmetric supports are reduced to a single equation in a complex variable. The resulting eigenvalues yield explicit expressions at the stability boundary, for the whirl frequency as well as the required damping in the presence of the available rub-induced destabilization. Conversely, the allowable destabilization in the presence of the available damping is also given.

The Time Course of Explicit and Implicit Categorization

PubMed Central

Zakrzewski, Alexandria C.; Herberger, Eric; Boomer, Joseph; Roeder, Jessica; Ashby, F. Gregory; Church, Barbara A.

2015-01-01

Contemporary theory in cognitive neuroscience distinguishes, among the processes and utilities that serve categorization, explicit and implicit systems of category learning that learn, respectively, category rules by active hypothesis testing or adaptive behaviors by association and reinforcement. Little is known about the time course of categorization within these systems. Accordingly, the present experiments contrasted tasks that fostered explicit categorization (because they had a one-dimensional, rule-based solution) or implicit categorization (because they had a two-dimensional, information-integration solution). In Experiment 1, participants learned categories under unspeeded or speeded conditions. In Experiment 2, they applied previously trained category knowledge under unspeeded or speeded conditions. Speeded conditions selectively impaired implicit category learning and implicit mature categorization. These results illuminate the processing dynamics of explicit/implicit categorization. PMID:26025556

Extending geometrical optics: A Lagrangian theory for vector waves

DOE PAGES

Ruiz, D. E.; Dodin, I. Y.

2017-03-16

Even when neglecting diffraction effects, the well-known equations of geometrical optics (GO) are not entirely accurate. Traditional GO treats wave rays as classical particles, which are completely described by their coordinates and momenta, but vector-wave rays have another degree of freedom, namely, their polarization. The polarization degree of freedom manifests itself as an effective (classical) “wave spin” that can be assigned to rays and can affect the wave dynamics accordingly. A well-known manifestation of polarization dynamics is mode conversion, which is the linear exchange of quanta between different wave modes and can be interpreted as a rotation of the wavemore » spin. Another, less-known polarization effect is the polarization-driven bending of ray trajectories. Here, this work presents an extension and reformulation of GO as a first-principle Lagrangian theory, whose effective Hamiltonian governs the aforementioned polarization phenomena simultaneously. As an example, the theory is applied to describe the polarization-driven divergence of right-hand and left-hand circularly polarized electromagnetic waves in weakly magnetized plasma.« less

Extending geometrical optics: A Lagrangian theory for vector waves

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

Ruiz, D. E.; Dodin, I. Y.

Even when neglecting diffraction effects, the well-known equations of geometrical optics (GO) are not entirely accurate. Traditional GO treats wave rays as classical particles, which are completely described by their coordinates and momenta, but vector-wave rays have another degree of freedom, namely, their polarization. The polarization degree of freedom manifests itself as an effective (classical) “wave spin” that can be assigned to rays and can affect the wave dynamics accordingly. A well-known manifestation of polarization dynamics is mode conversion, which is the linear exchange of quanta between different wave modes and can be interpreted as a rotation of the wavemore » spin. Another, less-known polarization effect is the polarization-driven bending of ray trajectories. Here, this work presents an extension and reformulation of GO as a first-principle Lagrangian theory, whose effective Hamiltonian governs the aforementioned polarization phenomena simultaneously. As an example, the theory is applied to describe the polarization-driven divergence of right-hand and left-hand circularly polarized electromagnetic waves in weakly magnetized plasma.« less

Multiphase Fluid Dynamics for Spacecraft Applications

NASA Astrophysics Data System (ADS)

Shyy, W.; Sim, J.

2011-09-01

Multiphase flows involving moving interfaces between different fluids/phases are observed in nature as well as in a wide range of engineering applications. With the recent development of high fidelity computational techniques, a number of challenging multiphase flow problems can now be computed. We introduce the basic notion of the main categories of multiphase flow computation; Lagrangian, Eulerian, and Eulerian-Lagrangian techniques to represent and follow interface, and sharp and continuous interface methods to model interfacial dynamics. The marker-based adaptive Eulerian-Lagrangian method, which is one of the most popular methods, is highlighted with microgravity and space applications including droplet collision and spacecraft liquid fuel tank surface stability.

Lagrangians for generalized Argyres-Douglas theories

NASA Astrophysics Data System (ADS)

Benvenuti, Sergio; Giacomelli, Simone

2017-10-01

We continue the study of Lagrangian descriptions of N=2 Argyres-Douglas theories. We use our recent interpretation in terms of sequential confinement to guess the Lagrangians of all the Argyres-Douglas models with Abelian three dimensional mirror. We find classes of four dimensional N=1 quivers that flow in the infrared to generalized Argyres-Douglas theories, such as the ( A k , A kN + N -1) models. We study in detail how the N=1 chiral rings map to the Coulomb and Higgs Branches of the N=2 CFT's. The three dimensional mirror RG flows are shown to land on the N=4 complete graph quivers. We also compactify to three dimensions the gauge theory dual to ( A 1, D 4), and find the expected Abelianization duality with N=4 SQED with 3 flavors.

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

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

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressuremore » gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. Furthermore, these simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.« less

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

NASA Astrophysics Data System (ADS)

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun; Lane, J. Matthew D.

2018-05-01

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressure gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. These simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

DOE PAGES

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun; ...

2018-05-04

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressuremore » gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. Furthermore, these simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.« less

Lagrangian Assimilation of Satellite Data for Climate Studies in the Arctic

NASA Technical Reports Server (NTRS)

Lindsay, Ronald W.; Zhang, Jin-Lun; Stern, Harry

2004-01-01

Under this grant we have developed and tested a new Lagrangian model of sea ice. A Lagrangian model keeps track of material parcels as they drift in the model domain. Besides providing a natural framework for the assimilation of Lagrangian data, it has other advantages: 1) a model that follows material elements is well suited for a medium such as sea ice in which an element retains its identity for a long period of time; 2) model cells can be added or dropped as needed, allowing the spatial resolution to be increased in areas of high variability or dense observations; 3) ice from particular regions, such as the marginal seas, can be marked and traced for a long time; and 4) slip lines in the ice motion are accommodated more naturally because there is no internal grid. Our work makes use of these strengths of the Lagrangian formulation.

Lagrangian Coherent Structures, Hyperbolicity, and Lyapunov Exponents

NASA Astrophysics Data System (ADS)

Haller, George

2010-05-01

We review the fundamental physical motivation behind the definition of Lagrangian Coherent Structures (LCS) and show how it leads to the concept of finite-time hyperbolicity in non-autonomous dynamical systems. Using this concept of hyperbolicity, we obtain a self-consistent criterion for the existence of attracting and repelling material surfaces in unsteady fluid flows, such as those in the atmosphere and the ocean. The existence of LCS is often postulated in terms of features of the Finite-Time Lyapunov Exponent (FTLE) field associated with the system. As simple examples show, however, the FTLE field does not necessarily highlight LCS, or may ighlight structures that are not LCS. Under appropriate nondegeneracy conditions, we show that ridges of the FTLE field indeed coincide with LCS in volume-preserving flows. For general flows, we obtain a more general scalar field whose ridges correspond to LCS. We finally review recent applications of LCS techniques to flight safety analysis at Hong Kong International Airport.

Gravity, Time, and Lagrangians

ERIC Educational Resources Information Center

Huggins, Elisha

2010-01-01

Feynman mentioned to us that he understood a topic in physics if he could explain it to a college freshman, a high school student, or a dinner guest. Here we will discuss two topics that took us a while to get to that level. One is the relationship between gravity and time. The other is the minus sign that appears in the Lagrangian. (Why would one…

Coupled Eulerian-Lagrangian transport of large debris by tsunamis

NASA Astrophysics Data System (ADS)

Conde, Daniel A. S.; Ferreira, Rui M. L.; Sousa Oliveira, Carlos

2016-04-01

Tsunamis are notorious for the large disruption they can cause on coastal environments, not only due to the imparted momentum of the incoming wave but also due to its capacity to transport large quantities of solid debris, either from natural or human-made sources, over great distances. A 2DH numerical model under development at CERIS-IST (Ferreira et al., 2009; Conde, 2013) - STAV2D - capable of simulating solid transport in both Eulerian and Lagrangian paradigms will be used to assess the relevance of Lagrangian-Eulerian coupling when modelling the transport of solid debris by tsunamis. The model has been previously validated and applied to tsunami scenarios (Conde, 2013), being well-suited for overland tsunami propagation and capable of handling morphodynamic changes in estuaries and seashores. The discretization scheme is an explicit Finite Volume technique employing flux-vector splitting and a reviewed Roe-Riemann solver. Source term formulations are employed in a semi-implicit way, including the two-way coupling of the Lagrangian and Eulerian solvers by means of conservative mass and momentum transfers between fluid and solid phases. The model was applied to Sines Port, a major commercial port in Portugal, where two tsunamigenic scenarios are considered: an 8.5 Mw scenario, consistent with the Great Lisbon Earthquake and Tsunami of the 1st November 1755 (Baptista, 2009), and an hypothetical 9.5 Mw worst-case scenario based on the same historical event. Open-ocean propagation of these scenarios were simulated with GeoClaw model from ClawPack (Leveque, 2011). Following previous efforts on the modelling of debris transport by tsunamis in seaports (Conde, 2015), this work discusses the sensitivity of the obtained results with respect to the phenomenological detail of the employed Eulerian-Lagrangian formulation and the resolution of the mesh used in the Eulerian solver. The results have shown that the fluid to debris mass ratio is the key parameter regarding the

Users manual for a one-dimensional Lagrangian transport model

USGS Publications Warehouse

Schoellhamer, D.H.; Jobson, H.E.

1986-01-01

A Users Manual for the Lagrangian Transport Model (LTM) is presented. The LTM uses Lagrangian calculations that are based on a reference frame moving with the river flow. The Lagrangian reference frame eliminates the need to numerically solve the convective term of the convection-diffusion equation and provides significant numerical advantages over the more commonly used Eulerian reference frame. When properly applied, the LTM can simulate riverine transport and decay processes within the accuracy required by most water quality studies. The LTM is applicable to steady or unsteady one-dimensional unidirectional flows in fixed channels with tributary and lateral inflows. Application of the LTM is relatively simple and optional capabilities improve the model 's convenience. Appendices give file formats and three example LTM applications that include the incorporation of the QUAL II water quality model 's reaction kinetics into the LTM. (Author 's abstract)

Mass and tracer transport within oceanic Lagrangian coherent vortices as diagnosed in a global mesoscale eddying climate model

NASA Astrophysics Data System (ADS)

Tarshish, Nathaniel; Abernathey, Ryan; Dufour, Carolina; Frenger, Ivy; Griffies, Stephen

2017-04-01

Transient ocean mesoscale fluctuations play a central role in the global climate system, transporting climate relevant tracers such as heat and carbon. In satellite observations and numerical simulations, mesoscale vortices feature prominently as collectively rotating regions that remain visibly coherent. Prior studies on transport from ocean vortices typically rely on Eulerian identification methods, in which vortices are identified by selecting closed contours of Eulerian fields (e.g. sea surface height, or the Okubo-Weiss parameter) that satisfy geometric criteria and anomaly thresholds. In contrast, recent studies employ Lagrangian analysis of virtual particle trajectories initialized within the selected Eulerian contours, revealing significant discrepancies between the advection of the contour's material interior and the evolution of the Eulerian field contour. This work investigates the global mass and tracer transport associated with materially coherent surface ocean vortices. Further, it addresses differences between Eulerian and Lagrangian analyses for the detection of vortices. To do so, we use GFDL's CM2.6 coupled climate model with 5-10km horizontal grid spacing. We identify coherent vortices in CM2.6 by implementing the Rotationally Coherent Lagrangian Vortex (RCLV) framework, which recently emerged from dynamical systems theory. This approach involves the numerical advection of millions of Lagrangian particles and guarantees material coherence by construction. We compute the statistics, spatial distribution, and lifetimes of coherent vortices in addition to calculating the associated mass and tracer transports. We offer compelling evidence that Eulerian vortex methods are poorly suited to answer questions of mass and tracer transport.

An efficient, explicit finite-rate algorithm to compute flows in chemical nonequilibrium

NASA Technical Reports Server (NTRS)

Palmer, Grant

1989-01-01

An explicit finite-rate code was developed to compute hypersonic viscous chemically reacting flows about three-dimensional bodies. Equations describing the finite-rate chemical reactions were fully coupled to the gas dynamic equations using a new coupling technique. The new technique maintains stability in the explicit finite-rate formulation while permitting relatively large global time steps.

Evaluation of wastewater contaminant transport in surface waters using verified Lagrangian sampling.

PubMed

Antweiler, Ronald C; Writer, Jeffrey H; Murphy, Sheila F

2014-02-01

Contaminants released from wastewater treatment plants can persist in surface waters for substantial distances. Much research has gone into evaluating the fate and transport of these contaminants, but this work has often assumed constant flow from wastewater treatment plants. However, effluent discharge commonly varies widely over a 24-hour period, and this variation controls contaminant loading and can profoundly influence interpretations of environmental data. We show that methodologies relying on the normalization of downstream data to conservative elements can give spurious results, and should not be used unless it can be verified that the same parcel of water was sampled. Lagrangian sampling, which in theory samples the same water parcel as it moves downstream (the Lagrangian parcel), links hydrologic and chemical transformation processes so that the in-stream fate of wastewater contaminants can be quantitatively evaluated. However, precise Lagrangian sampling is difficult, and small deviations - such as missing the Lagrangian parcel by less than 1h - can cause large differences in measured concentrations of all dissolved compounds at downstream sites, leading to erroneous conclusions regarding in-stream processes controlling the fate and transport of wastewater contaminants. Therefore, we have developed a method termed "verified Lagrangian" sampling, which can be used to determine if the Lagrangian parcel was actually sampled, and if it was not, a means for correcting the data to reflect the concentrations which would have been obtained had the Lagrangian parcel been sampled. To apply the method, it is necessary to have concentration data for a number of conservative constituents from the upstream, effluent, and downstream sites, along with upstream and effluent concentrations that are constant over the short-term (typically 2-4h). These corrections can subsequently be applied to all data, including non-conservative constituents. Finally, we show how data

Mean-Lagrangian formalism and covariance of fluid turbulence.

PubMed

Ariki, Taketo

2017-05-01

Mean-field-based Lagrangian framework is developed for the fluid turbulence theory, which enables physically objective discussions, especially, of the history effect. Mean flow serves as a purely geometrical object of Lie group theory, providing useful operations to measure the objective rate and history integration of the general tensor field. The proposed framework is applied, on the one hand, to one-point closure model, yielding an objective expression of the turbulence viscoelastic effect. Application to two-point closure, on the other hand, is also discussed, where natural extension of known Lagrangian correlation is discovered on the basis of an extended covariance group.

The Case for Including Eulerian Kinematics in Undergraduate Dynamics.

ERIC Educational Resources Information Center

Uram, Earl M.

A Eulerian framework is proposed as an alternative to the Lagrangian framework usually used in undergraduate dynamics courses. An attempt to introduce Eulerian kinematics into a dynamics course is discussed. (LMH)

Lagrangian and Eulerian statistics obtained from direct numerical simulations of homogeneous turbulence

NASA Technical Reports Server (NTRS)

Squires, Kyle D.; Eaton, John K.

1991-01-01

Direct numerical simulation is used to study dispersion in decaying isotropic turbulence and homogeneous shear flow. Both Lagrangian and Eulerian data are presented allowing direct comparison, but at fairly low Reynolds number. The quantities presented include properties of the dispersion tensor, isoprobability contours of particle displacement, Lagrangian and Eulerian velocity autocorrelations and time scale ratios, and the eddy diffusivity tensor. The Lagrangian time microscale is found to be consistently larger than the Eulerian microscale, presumably due to the advection of the small scales by the large scales in the Eulerian reference frame.

Top marine predators track Lagrangian coherent structures

PubMed Central

Tew Kai, Emilie; Rossi, Vincent; Sudre, Joel; Weimerskirch, Henri; Lopez, Cristobal; Hernandez-Garcia, Emilio; Marsac, Francis; Garçon, Veronique

2009-01-01

Meso- and submesoscales (fronts, eddies, filaments) in surface ocean flow have a crucial influence on marine ecosystems. Their dynamics partly control the foraging behavior and the displacement of marine top predators (tuna, birds, turtles, and cetaceans). In this work we focus on the role of submesoscale structures in the Mozambique Channel in the distribution of a marine predator, the Great Frigatebird. Using a newly developed dynamic concept, the finite-size Lyapunov exponent (FSLE), we identified Lagrangian coherent structures (LCSs) present in the surface flow in the channel over a 2-month observation period (August and September 2003). By comparing seabird satellite positions with LCS locations, we demonstrate that frigatebirds track precisely these structures in the Mozambique Channel, providing the first evidence that a top predator is able to track these FSLE ridges to locate food patches. After comparing bird positions during long and short trips and different parts of these trips, we propose several hypotheses to understand how frigatebirds can follow these LCSs. The birds might use visual and/or olfactory cues and/or atmospheric current changes over the structures to move along these biologic corridors. The birds being often associated with tuna schools around foraging areas, a thorough comprehension of their foraging behavior and movement during the breeding season is crucial not only to seabird ecology but also to an appropriate ecosystemic approach to fisheries in the channel. PMID:19416811

Incomplete augmented Lagrangian preconditioner for steady incompressible Navier-Stokes equations.

PubMed

Tan, Ning-Bo; Huang, Ting-Zhu; Hu, Ze-Jun

2013-01-01

An incomplete augmented Lagrangian preconditioner, for the steady incompressible Navier-Stokes equations discretized by stable finite elements, is proposed. The eigenvalues of the preconditioned matrix are analyzed. Numerical experiments show that the incomplete augmented Lagrangian-based preconditioner proposed is very robust and performs quite well by the Picard linearization or the Newton linearization over a wide range of values of the viscosity on both uniform and stretched grids.

Incomplete Augmented Lagrangian Preconditioner for Steady Incompressible Navier-Stokes Equations

PubMed Central

Tan, Ning-Bo; Huang, Ting-Zhu; Hu, Ze-Jun

2013-01-01

An incomplete augmented Lagrangian preconditioner, for the steady incompressible Navier-Stokes equations discretized by stable finite elements, is proposed. The eigenvalues of the preconditioned matrix are analyzed. Numerical experiments show that the incomplete augmented Lagrangian-based preconditioner proposed is very robust and performs quite well by the Picard linearization or the Newton linearization over a wide range of values of the viscosity on both uniform and stretched grids. PMID:24235888

Lagrangian technique to calculate window interface velocity from shock velocity measurements: Application for quartz windows

DOE PAGES

McCoy, Chad A.; Knudson, Marcus D.

2017-08-24

Measurement of the window interface velocity is a common technique for investigating the dynamic response materials at high strain rates. However, these measurements are limited in pressure to the range where the window remains transparent. The most common window material for this application is lithium fluoride, which under single shock compression becomes opaque at ~200 GPa. To date, no other window material has been identified for use at higher pressures. Here, we present a Lagrangian technique to calculate the interface velocity from a continuously measured shock velocity, with application to quartz. The quartz shock front becomes reflective upon melt, atmore » ~100 GPa, enabling the use of velocity interferometry to continuously measure the shock velocity. This technique overlaps with the range of pressures accessible with LiF windows and extends the region where wave profile measurements are possible to pressures in excess of 2000 GPa. Lastly, we show through simulated data that the technique accurately reproduces the interface velocity within 20% of the initial state, and that the Lagrangian technique represents a significant improvement over a simple linear approximation.« less

Lagrangian technique to calculate window interface velocity from shock velocity measurements: Application for quartz windows

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

McCoy, Chad A.; Knudson, Marcus D.

Measurement of the window interface velocity is a common technique for investigating the dynamic response materials at high strain rates. However, these measurements are limited in pressure to the range where the window remains transparent. The most common window material for this application is lithium fluoride, which under single shock compression becomes opaque at ~200 GPa. To date, no other window material has been identified for use at higher pressures. Here, we present a Lagrangian technique to calculate the interface velocity from a continuously measured shock velocity, with application to quartz. The quartz shock front becomes reflective upon melt, atmore » ~100 GPa, enabling the use of velocity interferometry to continuously measure the shock velocity. This technique overlaps with the range of pressures accessible with LiF windows and extends the region where wave profile measurements are possible to pressures in excess of 2000 GPa. Lastly, we show through simulated data that the technique accurately reproduces the interface velocity within 20% of the initial state, and that the Lagrangian technique represents a significant improvement over a simple linear approximation.« less

Programmers manual for a one-dimensional Lagrangian transport model

USGS Publications Warehouse

Schoellhamer, D.H.; Jobson, H.E.

1986-01-01

A one-dimensional Lagrangian transport model for simulating water-quality constituents such as temperature, dissolved oxygen , and suspended sediment in rivers is presented in this Programmers Manual. Lagrangian transport modeling techniques, the model 's subroutines, and the user-written decay-coefficient subroutine are discussed in detail. Appendices list the program codes. The Programmers Manual is intended for the model user who needs to modify code either to adapt the model to a particular need or to use reaction kinetics not provided with the model. (Author 's abstract)

Lorentz Invariance of Gravitational Lagrangians in the Space of Reference Frames

NASA Astrophysics Data System (ADS)

Cognola, G.

1980-06-01

The recently proposed theories of gravitation in the space of reference frames S are based on a Lagrangian invariant with respect to the homogeneous Lorentz group. However, in theories of this kind, the Lorentz invariance is not a necessary consequence of some physical principles, as in the theories formulated in space-time, but rather a purely esthetic request. In the present paper, we give a systematic method for the construction of gravitational theories in the space S, without assuming a priori the Lorentz invariance of the Lagrangian. The Einstein-Cartan equations of gravitation are obtained requiring only that the Lagrangian is invariant under proper rotations and has particular transformation properties under space reflections and space-time dilatations

Collisionless Dynamics and the Cosmic Web

NASA Astrophysics Data System (ADS)

Hahn, Oliver

2016-10-01

I review the nature of three-dimensional collapse in the Zeldovich approximation, how it relates to the underlying nature of the three-dimensional Lagrangian manifold and naturally gives rise to a hierarchical structure formation scenario that progresses through collapse from voids to pancakes, filaments and then halos. I then discuss how variations of the Zeldovich approximation (based on the gravitational or the velocity potential) have been used to define classifications of the cosmic large-scale structure into dynamically distinct parts. Finally, I turn to recent efforts to devise new approaches relying on tessellations of the Lagrangian manifold to follow the fine-grained dynamics of the dark matter fluid into the highly non-linear regime and both extract the maximum amount of information from existing simulations as well as devise new simulation techniques for cold collisionless dynamics.

Overshooting thunderstorm cloud top dynamics as approximated by a linear Lagrangian parcel model with analytic exact solutions

NASA Technical Reports Server (NTRS)

Schlesinger, Robert E.

1990-01-01

Results are presented from a linear Lagrangian entraining parcel model of an overshooting thunderstorm cloud top. The model, which is similar to that of Adler and Mack (1986), gives analytic exact solutions for vertical velocity and temperature by representing mixing with Rayleigh damping instead of nonlinearly. Model results are presented for various combinations of stratospheric lapse rate, drag intensity, and mixing strength. The results are compared to those of Adler and Mack.

Explicit Computations of Instantons and Large Deviations in Beta-Plane Turbulence

NASA Astrophysics Data System (ADS)

Laurie, J.; Bouchet, F.; Zaboronski, O.

2012-12-01

We use a path integral formalism and instanton theory in order to make explicit analytical predictions about large deviations and rare events in beta-plane turbulence. The path integral formalism is a concise way to get large deviation results in dynamical systems forced by random noise. In the most simple cases, it leads to the same results as the Freidlin-Wentzell theory, but it has a wider range of applicability. This approach is however usually extremely limited, due to the complexity of the theoretical problems. As a consequence it provides explicit results in a fairly limited number of models, often extremely simple ones with only a few degrees of freedom. Few exception exist outside the realm of equilibrium statistical physics. We will show that the barotropic model of beta-plane turbulence is one of these non-equilibrium exceptions. We describe sets of explicit solutions to the instanton equation, and precise derivations of the action functional (or large deviation rate function). The reason why such exact computations are possible is related to the existence of hidden symmetries and conservation laws for the instanton dynamics. We outline several applications of this apporach. For instance, we compute explicitly the very low probability to observe flows with an energy much larger or smaller than the typical one. Moreover, we consider regimes for which the system has multiple attractors (corresponding to different numbers of alternating jets), and discuss the computation of transition probabilities between two such attractors. These extremely rare events are of the utmost importance as the dynamics undergo qualitative macroscopic changes during such transitions.

One-dimensional Lagrangian implicit hydrodynamic algorithm for Inertial Confinement Fusion applications

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

Ramis, Rafael, E-mail: rafael.ramis@upm.es

A new one-dimensional hydrodynamic algorithm, specifically developed for Inertial Confinement Fusion (ICF) applications, is presented. The scheme uses a fully conservative Lagrangian formulation in planar, cylindrical, and spherically symmetric geometries, and supports arbitrary equations of state with separate ion and electron components. Fluid equations are discretized on a staggered grid and stabilized by means of an artificial viscosity formulation. The space discretized equations are advanced in time using an implicit algorithm. The method includes several numerical parameters that can be adjusted locally. In regions with low Courant–Friedrichs–Lewy (CFL) number, where stability is not an issue, they can be adjusted tomore » optimize the accuracy. In typical problems, the truncation error can be reduced by a factor between 2 to 10 in comparison with conventional explicit algorithms. On the other hand, in regions with high CFL numbers, the parameters can be set to guarantee unconditional stability. The method can be integrated into complex ICF codes. This is demonstrated through several examples covering a wide range of situations: from thermonuclear ignition physics, where alpha particles are managed as an additional species, to low intensity laser–matter interaction, where liquid–vapor phase transitions occur.« less

Identifying Lagrangian fronts with favourable fishery conditions

NASA Astrophysics Data System (ADS)

Prants, S. V.; Budyansky, M. V.; Uleysky, M. Yu.

2014-08-01

Lagrangian fronts (LFs) in the ocean are defined as boundaries between surface waters with strongly different Lagrangian properties. They can be accurately detected in a given velocity field by computing synoptic maps for displacements of synthetic tracers and other Lagrangian indicators. We use Pacific saury catch and location data for a number of commercial fishery seasons in the region of the northwest Pacific with one of the richest fishery in the world. It is shown statistically that the saury fishing grounds with maximal catches are not randomly distributed over the region but located mainly along the sharp LFs where productive cold waters of the Oyashio Current, warmer waters of the southern branch of the Soya Current, and waters of warm-core Kuroshio rings converge. Computation of those fronts in altimetric geostrophic velocity fields both in the years with the First and Second Oyashio Intrusions shows that in spite of different oceanographic conditions LF locations may serve as good indicators of potential fishing grounds. Possible biophysical reasons for saury aggregation near sharp LFs are discussed. We propose a mechanism for effective export of nutrient rich waters based on stretching of material lines in the vicinity of hyperbolic objects in the ocean. The developed method, based on identifying LFs in any velocity fields, is quite general and may be applied to find potential fishing grounds for the other pelagic fish.

A coupled Eulerian/Lagrangian method for the solution of three-dimensional vortical flows

NASA Technical Reports Server (NTRS)

Felici, Helene Marie

1992-01-01

A coupled Eulerian/Lagrangian method is presented for the reduction of numerical diffusion observed in solutions of three-dimensional rotational flows using standard Eulerian finite-volume time-marching procedures. A Lagrangian particle tracking method using particle markers is added to the Eulerian time-marching procedure and provides a correction of the Eulerian solution. In turn, the Eulerian solutions is used to integrate the Lagrangian state-vector along the particles trajectories. The Lagrangian correction technique does not require any a-priori information on the structure or position of the vortical regions. While the Eulerian solution ensures the conservation of mass and sets the pressure field, the particle markers, used as 'accuracy boosters,' take advantage of the accurate convection description of the Lagrangian solution and enhance the vorticity and entropy capturing capabilities of standard Eulerian finite-volume methods. The combined solution procedures is tested in several applications. The convection of a Lamb vortex in a straight channel is used as an unsteady compressible flow preservation test case. The other test cases concern steady incompressible flow calculations and include the preservation of turbulent inlet velocity profile, the swirling flow in a pipe, and the constant stagnation pressure flow and secondary flow calculations in bends. The last application deals with the external flow past a wing with emphasis on the trailing vortex solution. The improvement due to the addition of the Lagrangian correction technique is measured by comparison with analytical solutions when available or with Eulerian solutions on finer grids. The use of the combined Eulerian/Lagrangian scheme results in substantially lower grid resolution requirements than the standard Eulerian scheme for a given solution accuracy.

Adaptive switching of interaction potentials in the time domain: an extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back.

PubMed

Böckmann, Marcus; Doltsinis, Nikos L; Marx, Dominik

2015-06-09

An extended Lagrangian formalism that allows for a smooth transition between two different descriptions of interactions during a molecular dynamics simulation is presented. This time-adaptive method is particularly useful in the context of multiscale simulation as it provides a sound recipe to switch on demand between different hierarchical levels of theory, for instance between ab initio ("QM") and force field ("MM") descriptions of a given (sub)system in the course of a molecular dynamics simulation. The equations of motion can be integrated straightforwardly using the usual propagators, such as the Verlet algorithm. First test cases include a bath of harmonic oscillators, of which a subset is switched to a different force constant and/or equilibrium position, as well as an all-MM to QM/MM transition in a hydrogen-bonded water dimer. The method is then applied to a smectic 8AB8 liquid crystal and is shown to be able to switch dynamically a preselected 8AB8 molecule from an all-MM to a QM/MM description which involves partition boundaries through covalent bonds. These examples show that the extended Lagrangian approach is not only easy to implement into existing code but that it is also efficient and robust. The technique moreover provides easy access to a conserved energy quantity, also in cases when Nosé-Hoover chain thermostatting is used throughout dynamical switching. A simple quadratic driving potential proves to be sufficient to guarantee a smooth transition whose time scale can be easily tuned by varying the fictitious mass parameter associated with the auxiliary variable used to extend the Lagrangian. The method is general and can be applied to time-adaptive switching on demand between two different levels of theory within the framework of hybrid scale-bridging simulations.

Distributed Containment Control for Multiple Unknown Second-Order Nonlinear Systems With Application to Networked Lagrangian Systems.

PubMed

Mei, Jie; Ren, Wei; Li, Bing; Ma, Guangfu

2015-09-01

In this paper, we consider the distributed containment control problem for multiagent systems with unknown nonlinear dynamics. More specifically, we focus on multiple second-order nonlinear systems and networked Lagrangian systems. We first study the distributed containment control problem for multiple second-order nonlinear systems with multiple dynamic leaders in the presence of unknown nonlinearities and external disturbances under a general directed graph that characterizes the interaction among the leaders and the followers. A distributed adaptive control algorithm with an adaptive gain design based on the approximation capability of neural networks is proposed. We present a necessary and sufficient condition on the directed graph such that the containment error can be reduced as small as desired. As a byproduct, the leaderless consensus problem is solved with asymptotical convergence. Because relative velocity measurements between neighbors are generally more difficult to obtain than relative position measurements, we then propose a distributed containment control algorithm without using neighbors' velocity information. A two-step Lyapunov-based method is used to study the convergence of the closed-loop system. Next, we apply the ideas to deal with the containment control problem for networked unknown Lagrangian systems under a general directed graph. All the proposed algorithms are distributed and can be implemented using only local measurements in the absence of communication. Finally, simulation examples are provided to show the effectiveness of the proposed control algorithms.

Parallel implementation of a Lagrangian-based model on an adaptive mesh in C++: Application to sea-ice

NASA Astrophysics Data System (ADS)

Samaké, Abdoulaye; Rampal, Pierre; Bouillon, Sylvain; Ólason, Einar

2017-12-01

We present a parallel implementation framework for a new dynamic/thermodynamic sea-ice model, called neXtSIM, based on the Elasto-Brittle rheology and using an adaptive mesh. The spatial discretisation of the model is done using the finite-element method. The temporal discretisation is semi-implicit and the advection is achieved using either a pure Lagrangian scheme or an Arbitrary Lagrangian Eulerian scheme (ALE). The parallel implementation presented here focuses on the distributed-memory approach using the message-passing library MPI. The efficiency and the scalability of the parallel algorithms are illustrated by the numerical experiments performed using up to 500 processor cores of a cluster computing system. The performance obtained by the proposed parallel implementation of the neXtSIM code is shown being sufficient to perform simulations for state-of-the-art sea ice forecasting and geophysical process studies over geographical domain of several millions squared kilometers like the Arctic region.

Ensemble Simulations with Coupled Atmospheric Dynamic and Dispersion Models: Illustrating Uncertainties in Dosage Simulations.

NASA Astrophysics Data System (ADS)

Warner, Thomas T.; Sheu, Rong-Shyang; Bowers, James F.; Sykes, R. Ian; Dodd, Gregory C.; Henn, Douglas S.

2002-05-01

Ensemble simulations made using a coupled atmospheric dynamic model and a probabilistic Lagrangian puff dispersion model were employed in a forensic analysis of the transport and dispersion of a toxic gas that may have been released near Al Muthanna, Iraq, during the Gulf War. The ensemble study had two objectives, the first of which was to determine the sensitivity of the calculated dosage fields to the choices that must be made about the configuration of the atmospheric dynamic model. In this test, various choices were used for model physics representations and for the large-scale analyses that were used to construct the model initial and boundary conditions. The second study objective was to examine the dispersion model's ability to use ensemble inputs to predict dosage probability distributions. Here, the dispersion model was used with the ensemble mean fields from the individual atmospheric dynamic model runs, including the variability in the individual wind fields, to generate dosage probabilities. These are compared with the explicit dosage probabilities derived from the individual runs of the coupled modeling system. The results demonstrate that the specific choices made about the dynamic-model configuration and the large-scale analyses can have a large impact on the simulated dosages. For example, the area near the source that is exposed to a selected dosage threshold varies by up to a factor of 4 among members of the ensemble. The agreement between the explicit and ensemble dosage probabilities is relatively good for both low and high dosage levels. Although only one ensemble was considered in this study, the encouraging results suggest that a probabilistic dispersion model may be of value in quantifying the effects of uncertainties in a dynamic-model ensemble on dispersion model predictions of atmospheric transport and dispersion.

The effects of sexually explicit material use on romantic relationship dynamics

PubMed Central

Minarcik, Jenny; Wetterneck, Chad T.; Short, MARY B.

2016-01-01

Background and aims Pornography use has become increasingly common. Studies have shown that individuals who use sexually explicit materials (SEMs) report negative effects (Schneider, 2000b). However, Bridges (2008b) found that couples who use SEM together have higher relationship satisfaction than those who use SEM independently. A further investigation into various types of SEM use in relationships may highlight how SEM is related to various areas of couple satisfaction. Thus, the purpose of the current study is to examine the impact of SEM use related to different relationship dynamics. Methods The current study included a college and Internet sample of 296 participants divided into groups based upon the SEM use in relationships (i.e., SEM alone, SEM use with partner, and no SEM use). Results There were significant differences between groups in relationship satisfaction [F(2, 252) = 3.69, p = .026], intimacy [F(2, 252) = 7.95, p = <.001], and commitment [F(2, 252) = 5.30, p = .006]. Post-hoc analyses revealed additional differences in relationship satisfaction [t(174) = 2.13, p = .035] and intimacy [t(174) = 2.76, p = .006] based on the frequency of SEM use. Discussion Further exploration of the SEM use function in couples will provide greater understanding of its role in romantic relationships. PMID:27784182

Symmetries of SU(2) Skyrmion in Hamiltonian and Lagrangian Approaches

NASA Astrophysics Data System (ADS)

Hong, Soon-Tae; Kim, Yong-Wan; Park, Young-Jai

We apply the Batalin-Fradkin-Tyutin (BFT) method to the SU(2) Skyrmion to study the full symmetry structure of the model at the first-class Hamiltonian level. On the other hand, we also analyze the symmetry structure of the action having the WZ term, which corresponds to this Hamiltonian, in the framework of the Lagrangian approach. Furthermore, following the BFV formalism we derive the BRST invariant gauge fixed Lagrangian from the above extended action.

Sea Fog Forecasting with Lagrangian Models

NASA Astrophysics Data System (ADS)

Lewis, J. M.

2014-12-01

In 1913, G. I. Taylor introduced us to a Lagrangian view of sea fog formation. He conducted his study off the coast of Newfoundland in the aftermath of the Titanic disaster. We briefly review Taylor's classic work and then apply these same principles to a case of sea fog formation and dissipation off the coast of California. The resources used in this study consist of: 1) land-based surface and upper-air observations, 2) NDBC (National Data Buoy Center) observations from moored buoys equipped to measure dew point temperature as well as the standard surface observations at sea (wind, sea surface temperature, pressure, and air temperature), 3) satellite observations of cloud, and 4) a one-dimensional (vertically directed) boundary layer model that tracks with the surface air motion and makes use of sophisticated turbulence-radiation parameterizations. Results of the investigation indicate that delicate interplay and interaction between the radiation and turbulence processes makes accurate forecasts of sea fog onset unlikely in the near future. This pessimistic attitude stems from inadequacy of the existing network of observations and uncertainties in modeling dynamical processes within the boundary layer.

A new method to calibrate Lagrangian model with ASAR images for oil slick trajectory.

PubMed

Tian, Siyu; Huang, Xiaoxia; Li, Hongga

2017-03-15

Since Lagrangian model coefficients vary with different conditions, it is necessary to calibrate the model to obtain optimal coefficient combination for special oil spill accident. This paper focuses on proposing a new method to calibrate Lagrangian model with time series of Envisat ASAR images. Oil slicks extracted from time series images form a detected trajectory of special oil slick. Lagrangian model is calibrated by minimizing the difference between simulated trajectory and detected trajectory. mean center position distance difference (MCPD) and rotation difference (RD) of Oil slicks' or particles' standard deviational ellipses (SDEs) are calculated as two evaluations. The two parameters are taken to evaluate the performance of Lagrangian transport model with different coefficient combinations. This method is applied to Penglai 19-3 oil spill accident. The simulation result with calibrated model agrees well with related satellite observations. It is suggested the new method is effective to calibrate Lagrangian model. Copyright © 2016 Elsevier Ltd. All rights reserved.

Differential geometry based solvation model II: Lagrangian formulation.

PubMed

Chen, Zhan; Baker, Nathan A; Wei, G W

2011-12-01

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The optimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and PB equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of

Differential geometry based solvation model II: Lagrangian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation model. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory (SPT) of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The minimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and Poisson-Boltzmann equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for

Disentangling the Cosmic Web with Lagrangian Submanifold

NASA Astrophysics Data System (ADS)

Shandarin, Sergei F.; Medvedev, Mikhail V.

2016-10-01

The Cosmic Web is a complicated highly-entangled geometrical object. Remarkably it has formed from practically Gaussian initial conditions, which may be regarded as the simplest departure from exactly uniform universe in purely deterministic mapping. The full complexity of the web is revealed neither in configuration no velocity spaces considered separately. It can be fully appreciated only in six-dimensional (6D) phase space. However, studies of the phase space is complicated by the fact that every projection of it on a three-dimensional (3D) space is multivalued and contained caustics. In addition phase space is not a metric space that complicates studies of geometry. We suggest to use Lagrangian submanifold i.e., x = x(q), where both x and q are 3D vectors instead of the phase space for studies the complexity of cosmic web in cosmological N-body dark matter simulations. Being fully equivalent in dynamical sense to the phase space it has an advantage of being a single valued and also metric space.

Implicit-Explicit Time Integration Methods for Non-hydrostatic Atmospheric Models

NASA Astrophysics Data System (ADS)

Gardner, D. J.; Guerra, J. E.; Hamon, F. P.; Reynolds, D. R.; Ullrich, P. A.; Woodward, C. S.

2016-12-01

The Accelerated Climate Modeling for Energy (ACME) project is developing a non-hydrostatic atmospheric dynamical core for high-resolution coupled climate simulations on Department of Energy leadership class supercomputers. An important factor in computational efficiency is avoiding the overly restrictive time step size limitations of fully explicit time integration methods due to the stiffest modes present in the model (acoustic waves). In this work we compare the accuracy and performance of different Implicit-Explicit (IMEX) splittings of the non-hydrostatic equations and various Additive Runge-Kutta (ARK) time integration methods. Results utilizing the Tempest non-hydrostatic atmospheric model and the ARKode package show that the choice of IMEX splitting and ARK scheme has a significant impact on the maximum stable time step size as well as solution quality. Horizontally Explicit Vertically Implicit (HEVI) approaches paired with certain ARK methods lead to greatly improved runtimes. With effective preconditioning IMEX splittings that incorporate some implicit horizontal dynamics can be competitive with HEVI results. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LLNL-ABS-699187

Lagrangian formulation of the general relativistic Poynting-Robertson effect

NASA Astrophysics Data System (ADS)

De Falco, Vittorio; Battista, Emmanuele; Falanga, Maurizio

2018-04-01

We propose the Lagrangian formulation for describing the motion of a test particle in a general relativistic, stationary, and axially symmetric spacetime. The test particle is also affected by a radiation field, modeled as a coherent flux of photons traveling along the null geodesics of the background spacetime, including the general relativistic Poynting-Robertson effect. The innovative part of this work is to prove the existence of the potential linked to the dissipative action caused by the Poynting-Robertson effect in general relativity through the help of an integrating factor, depending on the energy of the system. Generally, such kinds of inverse problems involving dissipative effects might not admit a Lagrangian formulation; especially, in general relativity, there are no examples of such attempts in the literature so far. We reduce this general relativistic Lagrangian formulation to the classic case in the weak-field limit. This approach facilitates further studies in improving the treatment of the radiation field, and it contains, for example, some implications for a deeper comprehension of the gravitational waves.

GPU-accelerated computing for Lagrangian coherent structures of multi-body gravitational regimes

NASA Astrophysics Data System (ADS)

Lin, Mingpei; Xu, Ming; Fu, Xiaoyu

2017-04-01

Based on a well-established theoretical foundation, Lagrangian Coherent Structures (LCSs) have elicited widespread research on the intrinsic structures of dynamical systems in many fields, including the field of astrodynamics. Although the application of LCSs in dynamical problems seems straightforward theoretically, its associated computational cost is prohibitive. We propose a block decomposition algorithm developed on Compute Unified Device Architecture (CUDA) platform for the computation of the LCSs of multi-body gravitational regimes. In order to take advantage of GPU's outstanding computing properties, such as Shared Memory, Constant Memory, and Zero-Copy, the algorithm utilizes a block decomposition strategy to facilitate computation of finite-time Lyapunov exponent (FTLE) fields of arbitrary size and timespan. Simulation results demonstrate that this GPU-based algorithm can satisfy double-precision accuracy requirements and greatly decrease the time needed to calculate final results, increasing speed by approximately 13 times. Additionally, this algorithm can be generalized to various large-scale computing problems, such as particle filters, constellation design, and Monte-Carlo simulation.

Variational Lagrangian data assimilation in open channel networks

NASA Astrophysics Data System (ADS)

Wu, Qingfang; Tinka, Andrew; Weekly, Kevin; Beard, Jonathan; Bayen, Alexandre M.

2015-04-01

This article presents a data assimilation method in a tidal system, where data from both Lagrangian drifters and Eulerian flow sensors were fused to estimate water velocity. The system is modeled by first-order, hyperbolic partial differential equations subject to periodic forcing. The estimation problem can then be formulated as the minimization of the difference between the observed variables and model outputs, and eventually provide the velocity and water stage of the hydrodynamic system. The governing equations are linearized and discretized using an implicit discretization scheme, resulting in linear equality constraints in the optimization program. Thus, the flow estimation can be formed as an optimization problem and efficiently solved. The effectiveness of the proposed method was substantiated by a large-scale field experiment in the Sacramento-San Joaquin River Delta in California. A fleet of 100 sensors developed at the University of California, Berkeley, were deployed in Walnut Grove, CA, to collect a set of Lagrangian data, a time series of positions as the sensors moved through the water. Measurements were also taken from Eulerian sensors in the region, provided by the United States Geological Survey. It is shown that the proposed method can effectively integrate Lagrangian and Eulerian measurement data, resulting in a suited estimation of the flow variables within the hydraulic system.

The augmented Lagrangian method for parameter estimation in elliptic systems

NASA Technical Reports Server (NTRS)

Ito, Kazufumi; Kunisch, Karl

1990-01-01

In this paper a new technique for the estimation of parameters in elliptic partial differential equations is developed. It is a hybrid method combining the output-least-squares and the equation error method. The new method is realized by an augmented Lagrangian formulation, and convergence as well as rate of convergence proofs are provided. Technically the critical step is the verification of a coercivity estimate of an appropriately defined Lagrangian functional. To obtain this coercivity estimate a seminorm regularization technique is used.

Evaluation of wastewater contaminant transport in surface waters using verified Lagrangian sampling

USGS Publications Warehouse

Antweiler, Ronald C.; Writer, Jeffrey H.; Murphy, Sheila F.

2014-01-01

Contaminants released from wastewater treatment plants can persist in surface waters for substantial distances. Much research has gone into evaluating the fate and transport of these contaminants, but this work has often assumed constant flow from wastewater treatment plants. However, effluent discharge commonly varies widely over a 24-hour period, and this variation controls contaminant loading and can profoundly influence interpretations of environmental data. We show that methodologies relying on the normalization of downstream data to conservative elements can give spurious results, and should not be used unless it can be verified that the same parcel of water was sampled. Lagrangian sampling, which in theory samples the same water parcel as it moves downstream (the Lagrangian parcel), links hydrologic and chemical transformation processes so that the in-stream fate of wastewater contaminants can be quantitatively evaluated. However, precise Lagrangian sampling is difficult, and small deviations – such as missing the Lagrangian parcel by less than 1 h – can cause large differences in measured concentrations of all dissolved compounds at downstream sites, leading to erroneous conclusions regarding in-stream processes controlling the fate and transport of wastewater contaminants. Therefore, we have developed a method termed “verified Lagrangian” sampling, which can be used to determine if the Lagrangian parcel was actually sampled, and if it was not, a means for correcting the data to reflect the concentrations which would have been obtained had the Lagrangian parcel been sampled. To apply the method, it is necessary to have concentration data for a number of conservative constituents from the upstream, effluent, and downstream sites, along with upstream and effluent concentrations that are constant over the short-term (typically 2–4 h). These corrections can subsequently be applied to all data, including non-conservative constituents. Finally, we

Risk-Constrained Dynamic Programming for Optimal Mars Entry, Descent, and Landing

NASA Technical Reports Server (NTRS)

Ono, Masahiro; Kuwata, Yoshiaki

2013-01-01

A chance-constrained dynamic programming algorithm was developed that is capable of making optimal sequential decisions within a user-specified risk bound. This work handles stochastic uncertainties over multiple stages in the CEMAT (Combined EDL-Mobility Analyses Tool) framework. It was demonstrated by a simulation of Mars entry, descent, and landing (EDL) using real landscape data obtained from the Mars Reconnaissance Orbiter. Although standard dynamic programming (DP) provides a general framework for optimal sequential decisionmaking under uncertainty, it typically achieves risk aversion by imposing an arbitrary penalty on failure states. Such a penalty-based approach cannot explicitly bound the probability of mission failure. A key idea behind the new approach is called risk allocation, which decomposes a joint chance constraint into a set of individual chance constraints and distributes risk over them. The joint chance constraint was reformulated into a constraint on an expectation over a sum of an indicator function, which can be incorporated into the cost function by dualizing the optimization problem. As a result, the chance-constraint optimization problem can be turned into an unconstrained optimization over a Lagrangian, which can be solved efficiently using a standard DP approach.

Uncertainty quantification in Eulerian-Lagrangian models for particle-laden flows

NASA Astrophysics Data System (ADS)

Fountoulakis, Vasileios; Jacobs, Gustaaf; Udaykumar, Hs

2017-11-01

A common approach to ameliorate the computational burden in simulations of particle-laden flows is to use a point-particle based Eulerian-Lagrangian model, which traces individual particles in their Lagrangian frame and models particles as mathematical points. The particle motion is determined by Stokes drag law, which is empirically corrected for Reynolds number, Mach number and other parameters. The empirical corrections are subject to uncertainty. Treating them as random variables renders the coupled system of PDEs and ODEs stochastic. An approach to quantify the propagation of this parametric uncertainty to the particle solution variables is proposed. The approach is based on averaging of the governing equations and allows for estimation of the first moments of the quantities of interest. We demonstrate the feasibility of our proposed methodology of uncertainty quantification of particle-laden flows on one-dimensional linear and nonlinear Eulerian-Lagrangian systems. This research is supported by AFOSR under Grant FA9550-16-1-0008.

What Should Be Explicit in Explicit Grammar Instruction?

ERIC Educational Resources Information Center

Nagai, Noriko; Ayano, Seiki; Okada, Keiko; Nakanishi, Takayuki

2015-01-01

This article proposes an approach to explicit grammar instruction that seeks to develop metalinguistic knowledge of the L2 and raise L2 learners' awareness of their L1, which is crucial for the success of second language acquisition (Ellis 1997, 2002). If explicit instruction is more effective than implicit instruction (Norris and Ortega 2000),…

Lagrangians and Systems They Describe-How Not to Treat Dissipation in Quantum Mechanics.

ERIC Educational Resources Information Center

Ray, John R.

1979-01-01

The author argues that a Lagrangian that yields equations of motion for a damped simple harmonic oscillator does not describe this system, but a completely different physical system, and constructs a physical system that the Lagrangian describes and derives some of its properties. (Author/GA)

Geometric Lagrangian approach to the physical degree of freedom count in field theory

NASA Astrophysics Data System (ADS)

Díaz, Bogar; Montesinos, Merced

2018-05-01

To circumvent some technical difficulties faced by the geometric Lagrangian approach to the physical degree of freedom count presented in the work of Díaz, Higuita, and Montesinos [J. Math. Phys. 55, 122901 (2014)] that prevent its direct implementation to field theory, in this paper, we slightly modify the geometric Lagrangian approach in such a way that its resulting version works perfectly for field theory (and for particle systems, of course). As in previous work, the current approach also allows us to directly get the Lagrangian constraints, a new Lagrangian formula for the counting of the number of physical degrees of freedom, the gauge transformations, and the number of first- and second-class constraints for any action principle based on a Lagrangian depending on the fields and their first derivatives without performing any Dirac's canonical analysis. An advantage of this approach over the previous work is that it also allows us to handle the reducibility of the constraints and to get the off-shell gauge transformations. The theoretical framework is illustrated in 3-dimensional generalized general relativity (Palatini and Witten's exotic actions), Chern-Simons theory, 4-dimensional BF theory, and 4-dimensional general relativity given by Palatini's action with a cosmological constant.

Macroscopic Lagrangian description of warm plasmas. II Nonlinear wave interactions

NASA Technical Reports Server (NTRS)

Kim, H.; Crawford, F. W.

1983-01-01

A macroscopic Lagrangian is simplified to the adiabatic limit and expanded about equilibrium, to third order in perturbation, for three illustrative cases: one-dimensional compression parallel to the static magnetic field, two-dimensional compression perpendicular to the static magnetic field, and three-dimensional compression. As examples of the averaged-Lagrangian method applied to nonlinear wave interactions, coupling coefficients are derived for interactions between two electron plasma waves and an ion acoustic wave, and between an ordinary wave, an electron plasma wave, and an ion acoustic wave.

Dynamical relaxation in 2HDM models

NASA Astrophysics Data System (ADS)

Lalak, Zygmunt; Markiewicz, Adam

2018-03-01

Dynamical relaxation provides an interesting solution to the hierarchy problem in face of the missing signatures of any new physics in recent experiments. Through a dynamical process taking place in the inflationary phase of the Universe it manages to achieve a small electroweak scale without introducing new states observable in current experiments. Appropriate approximation makes it possible to derive an explicit formula for the final vevs in the double-scanning scenario extended to a model with two Higgs doublets (2HDM). Analysis of the relaxation in the 2HDM confirms that in a general case it is impossible to keep vevs of both scalars small, unless fine-tuning is present or additional symmetries are cast upon the Lagrangian. Within the slightly constrained variant of the 2HDM, where odd powers of the fields’ expectation values are not present (which can be easily enforced by requiring that the doublets have different gauge transformations or by imposing a global symmetry) it is shown that the difference between the vevs of two scalars tends to be proportional to the cutoff. The analysis of the relaxation in 2HDM indicates that in a general case the relaxation would be stopped by the first doublet that gains a vev, with the other one remaining vevless with a mass of the order of the cutoff. This happens to conform with the inert doublet model.

A non-conventional discontinuous Lagrangian for viscous flow

PubMed Central

Marner, F.

2017-01-01

Drawing an analogy with quantum mechanics, a new Lagrangian is proposed for a variational formulation of the Navier–Stokes equations which to-date has remained elusive. A key feature is that the resulting Lagrangian is discontinuous in nature, posing additional challenges apropos the mathematical treatment of the related variational problem, all of which are resolvable. In addition to extending Lagrange's formalism to problems involving discontinuous behaviour, it is demonstrated that the associated equations of motion can self-consistently be interpreted within the framework of thermodynamics beyond local equilibrium, with the limiting case recovering the classical Navier–Stokes equations. Perspectives for applying the new formalism to discontinuous physical phenomena such as phase and grain boundaries, shock waves and flame fronts are provided. PMID:28386415

A non-conventional discontinuous Lagrangian for viscous flow.

PubMed

Scholle, M; Marner, F

2017-02-01

Drawing an analogy with quantum mechanics, a new Lagrangian is proposed for a variational formulation of the Navier-Stokes equations which to-date has remained elusive. A key feature is that the resulting Lagrangian is discontinuous in nature, posing additional challenges apropos the mathematical treatment of the related variational problem, all of which are resolvable. In addition to extending Lagrange's formalism to problems involving discontinuous behaviour, it is demonstrated that the associated equations of motion can self-consistently be interpreted within the framework of thermodynamics beyond local equilibrium, with the limiting case recovering the classical Navier-Stokes equations. Perspectives for applying the new formalism to discontinuous physical phenomena such as phase and grain boundaries, shock waves and flame fronts are provided.

Direct Lagrangian tracking simulations of particles in vertically-developing atmospheric clouds

NASA Astrophysics Data System (ADS)

Onishi, Ryo; Kunishima, Yuichi

2017-11-01

We have been developing the Lagrangian Cloud Simulator (LCS), which follows the so-called Euler-Lagrangian framework, where flow motion and scalar transportations (i.e., temperature and humidity) are computed with the Euler method and particle motion with the Lagrangian method. The LCS simulation considers the hydrodynamic interaction between approaching particles for robust collision detection. This leads to reliable simulations of collision growth of cloud droplets. Recently the activation process, in which aerosol particles become tiny liquid droplets, has been implemented in the LCS. The present LCS can therefore consider the whole warm-rain precipitation processes -activation, condensation, collision and drop precipitation. In this talk, after briefly introducing the LCS, we will show kinematic simulations using the LCS for quasi-one dimensional domain, i.e., vertically elongated 3D domain. They are compared with one-dimensional kinematic simulations using a spectral-bin cloud microphysics scheme, which is based on the Euler method. The comparisons show fairly good agreement with small discrepancies, the source of which will be presented. The Lagrangian statistics, obtained for the first time for the vertical domain, will be the center of discussion. This research was supported by MEXT as ``Exploratory Challenge on Post-K computer'' (Frontiers of Basic Science: Challenging the Limits).

A three-dimensional finite-volume Eulerian-Lagrangian Localized Adjoint Method (ELLAM) for solute-transport modeling

USGS Publications Warehouse

Heberton, C.I.; Russell, T.F.; Konikow, Leonard F.; Hornberger, G.Z.

2000-01-01

This report documents the U.S. Geological Survey Eulerian-Lagrangian Localized Adjoint Method (ELLAM) algorithm that solves an integral form of the solute-transport equation, incorporating an implicit-in-time difference approximation for the dispersive and sink terms. Like the algorithm in the original version of the U.S. Geological Survey MOC3D transport model, ELLAM uses a method of characteristics approach to solve the transport equation on the basis of the velocity field. The ELLAM algorithm, however, is based on an integral formulation of conservation of mass and uses appropriate numerical techniques to obtain global conservation of mass. The implicit procedure eliminates several stability criteria required for an explicit formulation. Consequently, ELLAM allows large transport time increments to be used. ELLAM can produce qualitatively good results using a small number of transport time steps. A description of the ELLAM numerical method, the data-input requirements and output options, and the results of simulator testing and evaluation are presented. The ELLAM algorithm was evaluated for the same set of problems used to test and evaluate Version 1 and Version 2 of MOC3D. These test results indicate that ELLAM offers a viable alternative to the explicit and implicit solvers in MOC3D. Its use is desirable when mass balance is imperative or a fast, qualitative model result is needed. Although accurate solutions can be generated using ELLAM, its efficiency relative to the two previously documented solution algorithms is problem dependent.

A Godunov-like point-centered essentially Lagrangian hydrodynamic approach

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

Morgan, Nathaniel R.; Waltz, Jacob I.; Burton, Donald E.

We present an essentially Lagrangian hydrodynamic scheme suitable for modeling complex compressible flows on tetrahedron meshes. The scheme reduces to a purely Lagrangian approach when the flow is linear or if the mesh size is equal to zero; as a result, we use the term essentially Lagrangian for the proposed approach. The motivation for developing a hydrodynamic method for tetrahedron meshes is because tetrahedron meshes have some advantages over other mesh topologies. Notable advantages include reduced complexity in generating conformal meshes, reduced complexity in mesh reconnection, and preserving tetrahedron cells with automatic mesh refinement. A challenge, however, is tetrahedron meshesmore » do not correctly deform with a lower order (i.e. piecewise constant) staggered-grid hydrodynamic scheme (SGH) or with a cell-centered hydrodynamic (CCH) scheme. The SGH and CCH approaches calculate the strain via the tetrahedron, which can cause artificial stiffness on large deformation problems. To resolve the stiffness problem, we adopt the point-centered hydrodynamic approach (PCH) and calculate the evolution of the flow via an integration path around the node. The PCH approach stores the conserved variables (mass, momentum, and total energy) at the node. The evolution equations for momentum and total energy are discretized using an edge-based finite element (FE) approach with linear basis functions. A multidirectional Riemann-like problem is introduced at the center of the tetrahedron to account for discontinuities in the flow such as a shock. Conservation is enforced at each tetrahedron center. The multidimensional Riemann-like problem used here is based on Lagrangian CCH work [8, 19, 37, 38, 44] and recent Lagrangian SGH work [33-35, 39, 45]. In addition, an approximate 1D Riemann problem is solved on each face of the nodal control volume to advect mass, momentum, and total energy. The 1D Riemann problem produces fluxes [18] that remove a volume error in the PCH

A Godunov-like point-centered essentially Lagrangian hydrodynamic approach

DOE PAGES

Morgan, Nathaniel R.; Waltz, Jacob I.; Burton, Donald E.; ...

2014-10-28

We present an essentially Lagrangian hydrodynamic scheme suitable for modeling complex compressible flows on tetrahedron meshes. The scheme reduces to a purely Lagrangian approach when the flow is linear or if the mesh size is equal to zero; as a result, we use the term essentially Lagrangian for the proposed approach. The motivation for developing a hydrodynamic method for tetrahedron meshes is because tetrahedron meshes have some advantages over other mesh topologies. Notable advantages include reduced complexity in generating conformal meshes, reduced complexity in mesh reconnection, and preserving tetrahedron cells with automatic mesh refinement. A challenge, however, is tetrahedron meshesmore » do not correctly deform with a lower order (i.e. piecewise constant) staggered-grid hydrodynamic scheme (SGH) or with a cell-centered hydrodynamic (CCH) scheme. The SGH and CCH approaches calculate the strain via the tetrahedron, which can cause artificial stiffness on large deformation problems. To resolve the stiffness problem, we adopt the point-centered hydrodynamic approach (PCH) and calculate the evolution of the flow via an integration path around the node. The PCH approach stores the conserved variables (mass, momentum, and total energy) at the node. The evolution equations for momentum and total energy are discretized using an edge-based finite element (FE) approach with linear basis functions. A multidirectional Riemann-like problem is introduced at the center of the tetrahedron to account for discontinuities in the flow such as a shock. Conservation is enforced at each tetrahedron center. The multidimensional Riemann-like problem used here is based on Lagrangian CCH work [8, 19, 37, 38, 44] and recent Lagrangian SGH work [33-35, 39, 45]. In addition, an approximate 1D Riemann problem is solved on each face of the nodal control volume to advect mass, momentum, and total energy. The 1D Riemann problem produces fluxes [18] that remove a volume error in the PCH

Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics.

PubMed

Glavatskiy, K S

2015-05-28

We show that the equations which describe irreversible evolution of a system can be derived from a variational principle. We suggest a Lagrangian, which depends on the properties of the normal and the so-called "mirror-image" system. The Lagrangian is symmetric in time and therefore compatible with microscopic reversibility. The evolution equations in the normal and mirror-imaged systems are decoupled and describe therefore independent irreversible evolution of each of the systems. The second law of thermodynamics follows from a symmetry of the Lagrangian. Entropy increase in the normal system is balanced by the entropy decrease in the mirror-image system, such that there exists an "integral of evolution" which is a constant. The derivation relies on the property of local equilibrium, which states that the local relations between the thermodynamic quantities in non-equilibrium are the same as in equilibrium.

Lagrangian methods in the analysis of nonlinear wave interactions in plasma

NASA Technical Reports Server (NTRS)

Galloway, J. J.

1972-01-01

An averaged-Lagrangian method is developed for obtaining the equations which describe the nonlinear interactions of the wave (oscillatory) and background (nonoscillatory) components which comprise a continuous medium. The method applies to monochromatic waves in any continuous medium that can be described by a Lagrangian density, but is demonstrated in the context of plasma physics. The theory is presented in a more general and unified form by way of a new averaged-Lagrangian formalism which simplifies the perturbation ordering procedure. Earlier theory is extended to deal with a medium distributed in velocity space and to account for the interaction of the background with the waves. The analytic steps are systematized, so as to maximize calculational efficiency. An assessment of the applicability and limitations of the method shows that it has some definite advantages over other approaches in efficiency and versatility.

Comparison of explicit finite element and mechanical simulation of the proximal femur during dynamic drop-tower testing.

PubMed

Ariza, O; Gilchrist, S; Widmer, R P; Guy, P; Ferguson, S J; Cripton, P A; Helgason, B

2015-01-21

Current screening techniques based on areal bone mineral density (aBMD) measurements are unable to identify the majority of people who sustain hip fractures. Biomechanical examination of such events may help determine what predisposes a hip to be susceptible to fracture. Recently, drop-tower simulations of in-vitro sideways falls have allowed the study of the mechanical response of the proximal human femur at realistic impact speeds. This technique has created an opportunity to validate explicit finite element (FE) models against dynamic test data. This study compared the outcomes of 15 human femoral specimens fractured using a drop tower with complementary specimen-specific explicit FE analysis. Correlation coefficient and root mean square error (RMSE) were found to be moderate for whole bone stiffness comparison (R(2)=0.3476 and 22.85% respectively). No correlation was found between experimentally and computationally predicted peak force, however, energy absorption comparison produced moderate correlation and RMSE (R(2)=0.4781 and 29.14% respectively). By comparing predicted strain maps to high speed video data we demonstrated the ability of the FE models to detect vulnerable portions of the bones. Based on our observations, we conclude that there exists a need to extend the current apparent level material models for bone to cover higher strain rates than previously tested experimentally. Copyright © 2014 Elsevier Ltd. All rights reserved.

Lagrangian Particle Tracking Simulation for Warm-Rain Processes in Quasi-One-Dimensional Domain

NASA Astrophysics Data System (ADS)

Kunishima, Y.; Onishi, R.

2017-12-01

Conventional cloud simulations are based on the Euler method and compute each microphysics process in a stochastic way assuming infinite numbers of particles within each numerical grid. They therefore cannot provide the Lagrangian statistics of individual particles in cloud microphysics (i.e., aerosol particles, cloud particles, and rain drops) nor discuss the statistical fluctuations due to finite number of particles. We here simulate the entire precipitation process of warm-rain, with tracking individual particles. We use the Lagrangian Cloud Simulator (LCS), which is based on the Euler-Lagrangian framework. In that framework, flow motion and scalar transportation are computed with the Euler method, and particle motion with the Lagrangian one. The LCS tracks particle motions and collision events individually with considering the hydrodynamic interaction between approaching particles with a superposition method, that is, it can directly represent the collisional growth of cloud particles. It is essential for trustworthy collision detection to take account of the hydrodynamic interaction. In this study, we newly developed a stochastic model based on the Twomey cloud condensation nuclei (CCN) activation for the Lagrangian tracking simulation and integrated it into the LCS. Coupling with the Euler computation for water vapour and temperature fields, the initiation and condensational growth of water droplets were computed in the Lagrangian way. We applied the integrated LCS for a kinematic simulation of warm-rain processes in a vertically-elongated domain of, at largest, 0.03×0.03×3000 (m3) with horizontal periodicity. Aerosol particles with a realistic number density, 5×107 (m3), were evenly distributed over the domain at the initial state. Prescribed updraft at the early stage initiated development of a precipitating cloud. We have confirmed that the obtained bulk statistics fairly agree with those from a conventional spectral-bin scheme for a vertical column

Power corrections to the HTL effective Lagrangian of QED

NASA Astrophysics Data System (ADS)

Carignano, Stefano; Manuel, Cristina; Soto, Joan

2018-05-01

We present compact expressions for the power corrections to the hard thermal loop (HTL) Lagrangian of QED in d space dimensions. These are corrections of order (L / T) 2, valid for momenta L ≪ T, where T is the temperature. In the limit d → 3 we achieve a consistent regularization of both infrared and ultraviolet divergences, which respects the gauge symmetry of the theory. Dimensional regularization also allows us to witness subtle cancellations of infrared divergences. We also discuss how to generalize our results in the presence of a chemical potential, so as to obtain the power corrections to the hard dense loop (HDL) Lagrangian.

Sierra/Solid Mechanics 4.48 User's Guide.

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

Merewether, Mark Thomas; Crane, Nathan K; de Frias, Gabriel Jose

Sierra/SolidMechanics (Sierra/SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra/SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra/SM has a versatile library of continuum and structural elements, and a large library of material models. The code is written for parallel computing environments enabling scalable solutionsmore » of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes. This document describes the functionality and input syntax for Sierra/SM.« less

Effect of VSR invariant Chern-Simons Lagrangian on photon polarization

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

Nayak, Alekha C.; Verma, Ravindra K.; Jain, Pankaj, E-mail: acnayak@iitk.ac.in, E-mail: ravindkv@iitk.ac.in, E-mail: pkjain@iitk.ac.in

2015-07-01

We propose a generalization of the Chern-Simons (CS) Lagrangian which is invariant under the SIM(2) transformations but not under the full Lorentz group. The generalized lagrangian is also invariant under a SIM(2) gauge transformation. We study the effect of such a term on radiation propagating over cosmological distances. We find that the dominant effect of this term is to produce circular polarization as radiation propagates through space. We use the circular polarization data from distant radio sources in order to impose a limit on this term.

Effect of VSR invariant Chern-Simons Lagrangian on photon polarization

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

Nayak, Alekha C.; Verma, Ravindra K.; Jain, Pankaj

We propose a generalization of the Chern-Simons (CS) Lagrangian which is invariant under the SIM(2) transformations but not under the full Lorentz group. The generalized lagrangian is also invariant under a SIM(2) gauge transformation. We study the effect of such a term on radiation propagating over cosmological distances. We find that the dominant effect of this term is to produce circular polarization as radiation propagates through space. We use the circular polarization data from distant radio sources in order to impose a limit on this term.

A Shock-Adaptive Godunov Scheme Based on the Generalised Lagrangian Formulation

NASA Astrophysics Data System (ADS)

Lepage, C. Y.; Hui, W. H.

1995-12-01

Application of the Godunov scheme to the Euler equations of gas dynamics based on the Eulerian formulation of flow smears discontinuities, sliplines especially, over several computational cells, while the accuracy in the smooth flow region is of the order O( h), where h is the cell width. Based on the generalised Lagrangian formulation (GLF) of Hui et al., the Godunov scheme yields superior accuracy. By the use of coordinate streamlines in the GLF, the slipline—itself a streamline—is resolved crisply. Infinite shock resolution is achieved through the splitting of shock-cells. An improved entropy-conservation formulation of the governing equations is also proposed for computations in smooth flow regions. Finally, the use of the GLF substantially simplifies the programming logic resulting in a very robust, accurate, and efficient scheme.

Comprehensive computational model for combining fluid hydrodynamics, light transport and biomass growth in a Taylor vortex algal photobioreactor: Lagrangian approach.

PubMed

Gao, Xi; Kong, Bo; Vigil, R Dennis

2017-01-01

A comprehensive quantitative model incorporating the effects of fluid flow patterns, light distribution, and algal growth kinetics on biomass growth rate is developed in order to predict the performance of a Taylor vortex algal photobioreactor for culturing Chlorella vulgaris. A commonly used Lagrangian strategy for coupling the various factors influencing algal growth was employed whereby results from computational fluid dynamics and radiation transport simulations were used to compute numerous microorganism light exposure histories, and this information in turn was used to estimate the global biomass specific growth rate. The simulations provide good quantitative agreement with experimental data and correctly predict the trend in reactor performance as a key reactor operating parameter is varied (inner cylinder rotation speed). However, biomass growth curves are consistently over-predicted and potential causes for these over-predictions and drawbacks of the Lagrangian approach are addressed. Copyright © 2016 Elsevier Ltd. All rights reserved.

Reductions of topologically massive gravity I: Hamiltonian analysis of second order degenerate Lagrangians

NASA Astrophysics Data System (ADS)

Ćaǧatay Uçgun, Filiz; Esen, Oǧul; Gümral, Hasan

2018-01-01

We present Skinner-Rusk and Hamiltonian formalisms of second order degenerate Clément and Sarıoğlu-Tekin Lagrangians. The Dirac-Bergmann constraint algorithm is employed to obtain Hamiltonian realizations of Lagrangian theories. The Gotay-Nester-Hinds algorithm is used to investigate Skinner-Rusk formalisms of these systems.

Effects of Helicity on Lagrangian and Eulerian Time Correlations in Turbulence

NASA Technical Reports Server (NTRS)

Rubinstein, Robert; Zhou, Ye

1998-01-01

Taylor series expansions of turbulent time correlation functions are applied to show that helicity influences Eulerian time correlations more strongly than Lagrangian time correlations: to second order in time, the helicity effect on Lagrangian time correlations vanishes, but the helicity effect on Eulerian time correlations is nonzero. Fourier analysis shows that the helicity effect on Eulerian time correlations is confined to the largest inertial range scales. Some implications for sound radiation by swirling flows are discussed.

Cooperative Convex Optimization in Networked Systems: Augmented Lagrangian Algorithms With Directed Gossip Communication

NASA Astrophysics Data System (ADS)

Jakovetic, Dusan; Xavier, João; Moura, José M. F.

2011-08-01

We study distributed optimization in networked systems, where nodes cooperate to find the optimal quantity of common interest, x=x^\\star. The objective function of the corresponding optimization problem is the sum of private (known only by a node,) convex, nodes' objectives and each node imposes a private convex constraint on the allowed values of x. We solve this problem for generic connected network topologies with asymmetric random link failures with a novel distributed, decentralized algorithm. We refer to this algorithm as AL-G (augmented Lagrangian gossiping,) and to its variants as AL-MG (augmented Lagrangian multi neighbor gossiping) and AL-BG (augmented Lagrangian broadcast gossiping.) The AL-G algorithm is based on the augmented Lagrangian dual function. Dual variables are updated by the standard method of multipliers, at a slow time scale. To update the primal variables, we propose a novel, Gauss-Seidel type, randomized algorithm, at a fast time scale. AL-G uses unidirectional gossip communication, only between immediate neighbors in the network and is resilient to random link failures. For networks with reliable communication (i.e., no failures,) the simplified, AL-BG (augmented Lagrangian broadcast gossiping) algorithm reduces communication, computation and data storage cost. We prove convergence for all proposed algorithms and demonstrate by simulations the effectiveness on two applications: l_1-regularized logistic regression for classification and cooperative spectrum sensing for cognitive radio networks.

Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics

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

Glavatskiy, K. S.

We show that the equations which describe irreversible evolution of a system can be derived from a variational principle. We suggest a Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” system. The Lagrangian is symmetric in time and therefore compatible with microscopic reversibility. The evolution equations in the normal and mirror-imaged systems are decoupled and describe therefore independent irreversible evolution of each of the systems. The second law of thermodynamics follows from a symmetry of the Lagrangian. Entropy increase in the normal system is balanced by the entropy decrease in the mirror-image system, such thatmore » there exists an “integral of evolution” which is a constant. The derivation relies on the property of local equilibrium, which states that the local relations between the thermodynamic quantities in non-equilibrium are the same as in equilibrium.« less

Lagrangian space consistency relation for large scale structure

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

Horn, Bart; Hui, Lam; Xiao, Xiao

Consistency relations, which relate the squeezed limit of an (N+1)-point correlation function to an N-point function, are non-perturbative symmetry statements that hold even if the associated high momentum modes are deep in the nonlinear regime and astrophysically complex. Recently, Kehagias & Riotto and Peloso & Pietroni discovered a consistency relation applicable to large scale structure. We show that this can be recast into a simple physical statement in Lagrangian space: that the squeezed correlation function (suitably normalized) vanishes. This holds regardless of whether the correlation observables are at the same time or not, and regardless of whether multiple-streaming is present.more » Furthermore, the simplicity of this statement suggests that an analytic understanding of large scale structure in the nonlinear regime may be particularly promising in Lagrangian space.« less

Lagrangian space consistency relation for large scale structure

DOE PAGES

Horn, Bart; Hui, Lam; Xiao, Xiao

2015-09-29

Consistency relations, which relate the squeezed limit of an (N+1)-point correlation function to an N-point function, are non-perturbative symmetry statements that hold even if the associated high momentum modes are deep in the nonlinear regime and astrophysically complex. Recently, Kehagias & Riotto and Peloso & Pietroni discovered a consistency relation applicable to large scale structure. We show that this can be recast into a simple physical statement in Lagrangian space: that the squeezed correlation function (suitably normalized) vanishes. This holds regardless of whether the correlation observables are at the same time or not, and regardless of whether multiple-streaming is present.more » Furthermore, the simplicity of this statement suggests that an analytic understanding of large scale structure in the nonlinear regime may be particularly promising in Lagrangian space.« less

An 8-node tetrahedral finite element suitable for explicit transient dynamic simulations

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

Key, S.W.; Heinstein, M.W.; Stone, C.M.

1997-12-31

Considerable effort has been expended in perfecting the algorithmic properties of 8-node hexahedral finite elements. Today the element is well understood and performs exceptionally well when used in modeling three-dimensional explicit transient dynamic events. However, the automatic generation of all-hexahedral meshes remains an elusive achievement. The alternative of automatic generation for all-tetrahedral finite element is a notoriously poor performer, and the 10-node quadratic tetrahedral finite element while a better performer numerically is computationally expensive. To use the all-tetrahedral mesh generation extant today, the authors have explored the creation of a quality 8-node tetrahedral finite element (a four-node tetrahedral finite elementmore » enriched with four midface nodal points). The derivation of the element`s gradient operator, studies in obtaining a suitable mass lumping and the element`s performance in applications are presented. In particular, they examine the 80node tetrahedral finite element`s behavior in longitudinal plane wave propagation, in transverse cylindrical wave propagation, and in simulating Taylor bar impacts. The element only samples constant strain states and, therefore, has 12 hourglass modes. In this regard, it bears similarities to the 8-node, mean-quadrature hexahedral finite element. Given automatic all-tetrahedral meshing, the 8-node, constant-strain tetrahedral finite element is a suitable replacement for the 8-node hexahedral finite element and handbuilt meshes.« less

Lagrangian flows within reflecting internal waves at a horizontal free-slip surface

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

Zhou, Qi, E-mail: q.zhou@damtp.cam.ac.uk; Diamessis, Peter J.

In this paper sequel to Zhou and Diamessis [“Reflection of an internal gravity wave beam off a horizontal free-slip surface,” Phys. Fluids 25, 036601 (2013)], we consider Lagrangian flows within nonlinear internal waves (IWs) reflecting off a horizontal free-slip rigid lid, the latter being a model of the ocean surface. The problem is approached both analytically using small-amplitude approximations and numerically by tracking Lagrangian fluid particles in direct numerical simulation (DNS) datasets of the Eulerian flow. Inviscid small-amplitude analyses for both plane IWs and IW beams (IWBs) show that Eulerian mean flow due to wave-wave interaction and wave-induced Stokes driftmore » cancels each other out completely at the second order in wave steepness A, i.e., O(A{sup 2}), implying zero Lagrangian mean flow up to that order. However, high-accuracy particle tracking in finite-Reynolds-number fully nonlinear DNS datasets from the work of Zhou and Diamessis suggests that the Euler-Stokes cancelation on O(A{sup 2}) is not complete. This partial cancelation significantly weakens the mean Lagrangian flows but does not entirely eliminate them. As a result, reflecting nonlinear IWBs produce mean Lagrangian drifts on O(A{sup 2}) and thus particle dispersion on O(A{sup 4}). The above findings can be relevant to predicting IW-driven mass transport in the oceanic surface and subsurface region which bears important observational and environmental implications, under circumstances where the effect of Earth rotation can be ignored.« less

A Combined Eulerian-Lagrangian Data Representation for Large-Scale Applications.

PubMed

Sauer, Franz; Xie, Jinrong; Ma, Kwan-Liu

2017-10-01

The Eulerian and Lagrangian reference frames each provide a unique perspective when studying and visualizing results from scientific systems. As a result, many large-scale simulations produce data in both formats, and analysis tasks that simultaneously utilize information from both representations are becoming increasingly popular. However, due to their fundamentally different nature, drawing correlations between these data formats is a computationally difficult task, especially in a large-scale setting. In this work, we present a new data representation which combines both reference frames into a joint Eulerian-Lagrangian format. By reorganizing Lagrangian information according to the Eulerian simulation grid into a "unit cell" based approach, we can provide an efficient out-of-core means of sampling, querying, and operating with both representations simultaneously. We also extend this design to generate multi-resolution subsets of the full data to suit the viewer's needs and provide a fast flow-aware trajectory construction scheme. We demonstrate the effectiveness of our method using three large-scale real world scientific datasets and provide insight into the types of performance gains that can be achieved.

Examination of Eulerian and Lagrangian Coordinate Systems.

ERIC Educational Resources Information Center

Remillard, Wilfred J.

1978-01-01

Studies the relationship between Eulerian and Lagrangian coordinate systems with the help of computer plots of variables such as density and particle displacement. Gives examples which illustrate the differences in the shape of a traveling wave as seen by observers in the two systems. (Author/GA)

Post-Newtonian celestial dynamics in cosmology: Field equations

NASA Astrophysics Data System (ADS)

Kopeikin, Sergei M.; Petrov, Alexander N.

2013-02-01

formulated in terms of the field variables which play a role of generalized coordinates in the Lagrangian formalism. It allows us to implement the powerful methods of variational calculus to derive the gauge-invariant field equations of the post-Newtonian celestial mechanics of an isolated astronomical system in an expanding universe. These equations generalize the field equations of the post-Newtonian theory in asymptotically flat spacetime by taking into account the cosmological effects explicitly and in a self-consistent manner without assuming the principle of liner superposition of the fields or a vacuole model of the isolated system, etc. The field equations for matter dynamic variables and gravitational field perturbations are coupled in the most general case of an arbitrary equation of state of matter of the background universe. We introduce a new cosmological gauge which generalizes the de Donder (harmonic) gauge of the post-Newtonian theory in asymptotically flat spacetime. This gauge significantly simplifies the gravitational field equations and allows one to find out the approximations where the field equations can be fully decoupled and solved analytically. The residual gauge freedom is explored and the residual gauge transformations are formulated in the form of the wave equations for the gauge functions. We demonstrate how the cosmological effects interfere with the local system and affect the local distribution of matter of the isolated system and its orbital dynamics. Finally, we worked out the precise mathematical definition of the Newtonian limit for an isolated system residing on the cosmological manifold. The results of the present paper can be useful in the Solar System for calculating more precise ephemerides of the Solar System bodies on extremely long time intervals, in galactic astronomy to study the dynamics of clusters of galaxies, and in gravitational wave astronomy for discussing the impact of cosmology on generation and propagation of

Statistical scaling of pore-scale Lagrangian velocities in natural porous media.

PubMed

Siena, M; Guadagnini, A; Riva, M; Bijeljic, B; Pereira Nunes, J P; Blunt, M J

2014-08-01

We investigate the scaling behavior of sample statistics of pore-scale Lagrangian velocities in two different rock samples, Bentheimer sandstone and Estaillades limestone. The samples are imaged using x-ray computer tomography with micron-scale resolution. The scaling analysis relies on the study of the way qth-order sample structure functions (statistical moments of order q of absolute increments) of Lagrangian velocities depend on separation distances, or lags, traveled along the mean flow direction. In the sandstone block, sample structure functions of all orders exhibit a power-law scaling within a clearly identifiable intermediate range of lags. Sample structure functions associated with the limestone block display two diverse power-law regimes, which we infer to be related to two overlapping spatially correlated structures. In both rocks and for all orders q, we observe linear relationships between logarithmic structure functions of successive orders at all lags (a phenomenon that is typically known as extended power scaling, or extended self-similarity). The scaling behavior of Lagrangian velocities is compared with the one exhibited by porosity and specific surface area, which constitute two key pore-scale geometric observables. The statistical scaling of the local velocity field reflects the behavior of these geometric observables, with the occurrence of power-law-scaling regimes within the same range of lags for sample structure functions of Lagrangian velocity, porosity, and specific surface area.

Numerical analysis of the dynamic interaction between wheel set and turnout crossing using the explicit finite element method

NASA Astrophysics Data System (ADS)

Xin, L.; Markine, V. L.; Shevtsov, I. Y.

2016-03-01

A three-dimensional (3-D) explicit dynamic finite element (FE) model is developed to simulate the impact of the wheel on the crossing nose. The model consists of a wheel set moving over the turnout crossing. Realistic wheel, wing rail and crossing geometries have been used in the model. Using this model the dynamic responses of the system such as the contact forces between the wheel and the crossing, crossing nose displacements and accelerations, stresses in rail material as well as in sleepers and ballast can be obtained. Detailed analysis of the wheel set and crossing interaction using the local contact stress state in the rail is possible as well, which provides a good basis for prediction of the long-term behaviour of the crossing (fatigue analysis). In order to tune and validate the FE model field measurements conducted on several turnouts in the railway network in the Netherlands are used here. The parametric study including variations of the crossing nose geometries performed here demonstrates the capabilities of the developed model. The results of the validation and parametric study are presented and discussed.

Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

PubMed

Frembgen-Kesner, Tamara; Andrews, Casey T; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A; Jain, Aakash; Olayiwola, Oluwatoni J; Weishaar, Mitch R; Elcock, Adrian H

2015-05-12

Recently, we reported the parametrization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral, and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral, and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downward in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multidomain proteins connected by flexible linkers.

Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

PubMed Central

Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

2015-01-01

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

The stochastic dynamics of intermittent porescale particle motion

NASA Astrophysics Data System (ADS)

Dentz, Marco; Morales, Veronica; Puyguiraud, Alexandre; Gouze, Philippe; Willmann, Matthias; Holzner, Markus

2017-04-01

Numerical and experimental data for porescale particle dynamics show intermittent patterns in Lagrangian velocities and accelerations, which manifest in long time intervals of low and short durations of high velocities [1, 2]. This phenomenon is due to the spatial persistence of particle velocities on characteristic heterogeneity length scales. In order to systematically quantify these behaviors and extract the stochastic dynamics of particle motion, we focus on the analysis of Lagrangian velocities sampled equidistantly along trajectories [3]. This method removes the intermittency observed under isochrone sampling. The space-Lagrangian velocity series can be quantified by a Markov process that is continuous in distance along streamline. It is fully parameterized in terms of the flux-weighted Eulerian velocity PDF and the characteristic pore-length. The resulting stochastic particle motion describes a continuous time random walk (CTRW). This approach allows for the process based interpretation of experimental and numerical porescale velocity, acceleration and displacement data. It provides a framework for the characterization and upscaling of particle transport and dispersion from the pore to the Darcy-scale based on the medium geometry and Eulerian flow attributes. [1] P. De Anna, T. Le Borgne, M. Dentz, A.M. Tartakovsky, D. Bolster, and P. Davy, "Flow intermittency, dispersion, and correlated continuous time random walks in porous media," Phys. Rev. Lett. 110, 184502 (2013). [2] M. Holzner, V. L. Morales, M. Willmann, and M. Dentz, "Intermittent Lagrangian velocities and accelerations in three- dimensional porous medium flow," Phys. Rev. E 92, 013015 (2015). [3] M. Dentz, P. K. Kang, A. Comolli, T. Le Borgne, and D. R. Lester, "Continuous time random walks for the evolution of Lagrangian velocities," Phys. Rev. Fluids (2016).

Explicit Low-Thrust Guidance for Reference Orbit Targeting

NASA Technical Reports Server (NTRS)

Lam, Try; Udwadia, Firdaus E.

2013-01-01

The problem of a low-thrust spacecraft controlled to a reference orbit is addressed in this paper. A simple and explicit low-thrust guidance scheme with constrained thrust magnitude is developed by combining the fundamental equations of motion for constrained systems from analytical dynamics with a Lyapunov-based method. Examples are given for a spacecraft controlled to a reference trajectory in the circular restricted three body problem.

Higher-Order Advection-Based Remap of Magnetic Fields in an Arbitrary Lagrangian-Eulerian Code

NASA Astrophysics Data System (ADS)

Cornille, Brian; White, Dan

2017-10-01

We will present methods formulated for the Eulerian advection stage of an arbitrary Lagrangian-Eulerian code for the new addition of magnetohydrodynamic (MHD) effects. The various physical fields are advanced in time using a Lagrangian formulation of the system. When this Lagrangian motion produces substantial distortion of the mesh, it can be difficult or impossible to progress the simulation forward. This is overcome by relaxation of the mesh while the physical fields are frozen. The code has already successfully been extended to include evolution of magnetic field diffusion during the Lagrangian motion stage. This magnetic field is discretized using an H(div) compatible finite element basis. The advantage of this basis is that the divergence-free constraint of magnetic fields is maintained exactly during the Lagrangian motion evolution. Our goal is to preserve this property during Eulerian advection as well. We will demonstrate this property and the importance of MHD effects in several numerical experiments. In pulsed-power experiments magnetic fields may be imposed or spontaneously generated. When these magnetic fields are present, the evolution of the experiment may differ from a comparable configuration without magnetic fields. Prepared by LLNL under Contract DE-AC52-07NA27344. Supported by DOE CSGF under Grant Number DE-FG02-97ER25308.

Lagrangian transport properties of pulmonary interfacial flows

PubMed Central

Smith, Bradford J.; Lukens, Sarah; Yamaguchi, Eiichiro; Gaver, Donald P.

2012-01-01

Disease states characterized by airway fluid occlusion and pulmonary surfactant insufficiency, such as respiratory distress syndrome, have a high mortality rate. Understanding the mechanics of airway reopening, particularly involving surfactant transport, may provide an avenue to increase patient survival via optimized mechanical ventilation waveforms. We model the occluded airway as a liquid-filled rigid tube with the fluid phase displaced by a finger of air that propagates with both mean and sinusoidal velocity components. Finite-time Lyapunov exponent (FTLE) fields are employed to analyse the convective transport characteristics, taking note of Lagrangian coherent structures (LCSs) and their effects on transport. The Lagrangian perspective of these techniques reveals flow characteristics that are not readily apparent by observing Eulerian measures. These analysis techniques are applied to surfactant-free velocity fields determined computationally, with the boundary element method, and measured experimentally with micro particle image velocimetry (μ-PIV). We find that the LCS divides the fluid into two regimes, one advected upstream (into the thin residual film) and the other downstream ahead of the advancing bubble. At higher oscillatory frequencies particles originating immediately inside the LCS experience long residence times at the air–liquid interface, which may be conducive to surfactant transport. At high frequencies a well-mixed attractor region is identified; this volume of fluid cyclically travels along the interface and into the bulk fluid. The Lagrangian analysis is applied to velocity data measured with 0.01 mg ml−1 of the clinical pulmonary surfactant Infasurf in the bulk fluid, demonstrating flow field modifications with respect to the surfactant-free system that were not visible in the Eulerian frame. PMID:23049141

Explicit construction of BRST charge of noncommutative D-brane system

NASA Astrophysics Data System (ADS)

Hong, Soon-Tae

2006-01-01

In the BRST BFV scheme for noncommutative D-branes with constant NS B-field, introducing ghost degrees of freedom we construct the gauge-fixed Hamiltonian and corresponding effective Lagrangian invariant under nilpotent BRST charge. It is also shown that the presence of auxiliary variables introduced via the improved Dirac formalism plays a crucial role in the construction of the BRST invariant Lagrangian.

A Theoretical Framework for Lagrangian Descriptors

NASA Astrophysics Data System (ADS)

Lopesino, C.; Balibrea-Iniesta, F.; García-Garrido, V. J.; Wiggins, S.; Mancho, A. M.

This paper provides a theoretical background for Lagrangian Descriptors (LDs). The goal of achieving rigorous proofs that justify the ability of LDs to detect invariant manifolds is simplified by introducing an alternative definition for LDs. The definition is stated for n-dimensional systems with general time dependence, however we rigorously prove that this method reveals the stable and unstable manifolds of hyperbolic points in four particular 2D cases: a hyperbolic saddle point for linear autonomous systems, a hyperbolic saddle point for nonlinear autonomous systems, a hyperbolic saddle point for linear nonautonomous systems and a hyperbolic saddle point for nonlinear nonautonomous systems. We also discuss further rigorous results which show the ability of LDs to highlight additional invariants sets, such as n-tori. These results are just a simple extension of the ergodic partition theory which we illustrate by applying this methodology to well-known examples, such as the planar field of the harmonic oscillator and the 3D ABC flow. Finally, we provide a thorough discussion on the requirement of the objectivity (frame-invariance) property for tools designed to reveal phase space structures and their implications for Lagrangian descriptors.

Reduction of numerical diffusion in three-dimensional vortical flows using a coupled Eulerian/Lagrangian solution procedure

NASA Technical Reports Server (NTRS)

Felici, Helene M.; Drela, Mark

1993-01-01

A new approach based on the coupling of an Eulerian and a Lagrangian solver, aimed at reducing the numerical diffusion errors of standard Eulerian time-marching finite-volume solvers, is presented. The approach is applied to the computation of the secondary flow in two bent pipes and the flow around a 3D wing. Using convective point markers the Lagrangian approach provides a correction of the basic Eulerian solution. The Eulerian flow in turn integrates in time the Lagrangian state-vector. A comparison of coarse and fine grid Eulerian solutions makes it possible to identify numerical diffusion. It is shown that the Eulerian/Lagrangian approach is an effective method for reducing numerical diffusion errors.

Lagrangian statistics in weakly forced two-dimensional turbulence.

PubMed

Rivera, Michael K; Ecke, Robert E

2016-01-01

Measurements of Lagrangian single-point and multiple-point statistics in a quasi-two-dimensional stratified layer system are reported. The system consists of a layer of salt water over an immiscible layer of Fluorinert and is forced electromagnetically so that mean-squared vorticity is injected at a well-defined spatial scale ri. Simultaneous cascades develop in which enstrophy flows predominately to small scales whereas energy cascades, on average, to larger scales. Lagrangian correlations and one- and two-point displacements are measured for random initial conditions and for initial positions within topological centers and saddles. Some of the behavior of these quantities can be understood in terms of the trapping characteristics of long-lived centers, the slow motion near strong saddles, and the rapid fluctuations outside of either centers or saddles. We also present statistics of Lagrangian velocity fluctuations using energy spectra in frequency space and structure functions in real space. We compare with complementary Eulerian velocity statistics. We find that simultaneous inverse energy and enstrophy ranges present in spectra are not directly echoed in real-space moments of velocity difference. Nevertheless, the spectral ranges line up well with features of moment ratios, indicating that although the moments are not exhibiting unambiguous scaling, the behavior of the probability distribution functions is changing over short ranges of length scales. Implications for understanding weakly forced 2D turbulence with simultaneous inverse and direct cascades are discussed.

Lagrangian statistics in weakly forced two-dimensional turbulence

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

Rivera, Michael K.; Ecke, Robert E.

Measurements of Lagrangian single-point and multiple-point statistics in a quasi-two-dimensional stratified layer system are reported. The system consists of a layer of salt water over an immiscible layer of Fluorinert and is forced electromagnetically so that mean-squared vorticity is injected at a well-defined spatial scale r i. Simultaneous cascades develop in which enstrophy flows predominately to small scales whereas energy cascades, on average, to larger scales. Lagrangian correlations and one- and two-point displacements are measured for random initial conditions and for initial positions within topological centers and saddles. Some of the behavior of these quantities can be understood in termsmore » of the trapping characteristics of long-lived centers, the slow motion near strong saddles, and the rapid fluctuations outside of either centers or saddles. We also present statistics of Lagrangian velocity fluctuations using energy spectra in frequency space and structure functions in real space. We compare with complementary Eulerian velocity statistics. We find that simultaneous inverse energy and enstrophy ranges present in spectra are not directly echoed in real-space moments of velocity difference. Nevertheless, the spectral ranges line up well with features of moment ratios, indicating that although the moments are not exhibiting unambiguous scaling, the behavior of the probability distribution functions is changing over short ranges of length scales. Furthermore, implications for understanding weakly forced 2D turbulence with simultaneous inverse and direct cascades are discussed.« less

Network-based study of Lagrangian transport and mixing

NASA Astrophysics Data System (ADS)

Padberg-Gehle, Kathrin; Schneide, Christiane

2017-10-01

Transport and mixing processes in fluid flows are crucially influenced by coherent structures and the characterization of these Lagrangian objects is a topic of intense current research. While established mathematical approaches such as variational methods or transfer-operator-based schemes require full knowledge of the flow field or at least high-resolution trajectory data, this information may not be available in applications. Recently, different computational methods have been proposed to identify coherent behavior in flows directly from Lagrangian trajectory data, that is, numerical or measured time series of particle positions in a fluid flow. In this context, spatio-temporal clustering algorithms have been proven to be very effective for the extraction of coherent sets from sparse and possibly incomplete trajectory data. Inspired by these recent approaches, we consider an unweighted, undirected network, where Lagrangian particle trajectories serve as network nodes. A link is established between two nodes if the respective trajectories come close to each other at least once in the course of time. Classical graph concepts are then employed to analyze the resulting network. In particular, local network measures such as the node degree, the average degree of neighboring nodes, and the clustering coefficient serve as indicators of highly mixing regions, whereas spectral graph partitioning schemes allow us to extract coherent sets. The proposed methodology is very fast to run and we demonstrate its applicability in two geophysical flows - the Bickley jet as well as the Antarctic stratospheric polar vortex.

Lagrangian statistics in weakly forced two-dimensional turbulence

DOE PAGES

Rivera, Michael K.; Ecke, Robert E.

2016-01-14

Measurements of Lagrangian single-point and multiple-point statistics in a quasi-two-dimensional stratified layer system are reported. The system consists of a layer of salt water over an immiscible layer of Fluorinert and is forced electromagnetically so that mean-squared vorticity is injected at a well-defined spatial scale r i. Simultaneous cascades develop in which enstrophy flows predominately to small scales whereas energy cascades, on average, to larger scales. Lagrangian correlations and one- and two-point displacements are measured for random initial conditions and for initial positions within topological centers and saddles. Some of the behavior of these quantities can be understood in termsmore » of the trapping characteristics of long-lived centers, the slow motion near strong saddles, and the rapid fluctuations outside of either centers or saddles. We also present statistics of Lagrangian velocity fluctuations using energy spectra in frequency space and structure functions in real space. We compare with complementary Eulerian velocity statistics. We find that simultaneous inverse energy and enstrophy ranges present in spectra are not directly echoed in real-space moments of velocity difference. Nevertheless, the spectral ranges line up well with features of moment ratios, indicating that although the moments are not exhibiting unambiguous scaling, the behavior of the probability distribution functions is changing over short ranges of length scales. Furthermore, implications for understanding weakly forced 2D turbulence with simultaneous inverse and direct cascades are discussed.« less

Generalized Lee-Wick formulation from higher derivative field theories

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

Cho, Inyong; Kwon, O-Kab; Department of Physics, BK21 Physics Research Division, Institute of Basic Science, Sungkyunkwan University, Suwon 440-746

2010-07-15

We study a higher derivative (HD) field theory with an arbitrary order of derivative for a real scalar field. The degree of freedom for the HD field can be converted to multiple fields with canonical kinetic terms up to the overall sign. The Lagrangian describing the dynamics of the multiple fields is known as the Lee-Wick (LW) form. The first step to obtain the LW form for a given HD Lagrangian is to find an auxiliary field (AF) Lagrangian which is equivalent to the original HD Lagrangian up to the quantum level. Until now, the AF Lagrangian has been studiedmore » only for N=2 and 3 cases, where N is the number of poles of the two-point function of the HD scalar field. We construct the AF Lagrangian for arbitrary N. By the linear combinations of AF fields, we also obtain the corresponding LW form. We find the explicit mapping matrices among the HD fields, the AF fields, and the LW fields. As an exercise of our construction, we calculate the relations among parameters and mapping matrices for N=2, 3, and 4 cases.« less

Lagrangian space consistency relation for large scale structure

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

Horn, Bart; Hui, Lam; Xiao, Xiao, E-mail: bh2478@columbia.edu, E-mail: lh399@columbia.edu, E-mail: xx2146@columbia.edu

Consistency relations, which relate the squeezed limit of an (N+1)-point correlation function to an N-point function, are non-perturbative symmetry statements that hold even if the associated high momentum modes are deep in the nonlinear regime and astrophysically complex. Recently, Kehagias and Riotto and Peloso and Pietroni discovered a consistency relation applicable to large scale structure. We show that this can be recast into a simple physical statement in Lagrangian space: that the squeezed correlation function (suitably normalized) vanishes. This holds regardless of whether the correlation observables are at the same time or not, and regardless of whether multiple-streaming is present.more » The simplicity of this statement suggests that an analytic understanding of large scale structure in the nonlinear regime may be particularly promising in Lagrangian space.« less

Surface 3D nanostructuring by tightly focused laser pulse: simulations by Lagrangian code and molecular dynamics

NASA Astrophysics Data System (ADS)

Inogamov, Nail A.; Zhakhovsky, Vasily V.

2016-02-01

There are many important applications in which the ultrashort diffraction-limited and therefore tightly focused laser pulses irradiates metal films mounted on dielectric substrate. Here we present the detailed picture of laser peeling and 3D structure formation of the thin (relative to a depth of a heat affected zone in the bulk targets) gold films on glass substrate. The underlying physics of such diffraction-limited laser peeling was not well understood previously. Our approach is based on a physical model which takes into consideration the new calculations of the two-temperature (2T) equation of state (2T EoS) and the two-temperature transport coefficients together with the coupling parameter between electron and ion subsystems. The usage of the 2T EoS and the kinetic coefficients is required because absorption of an ultrashort pulse with duration of 10-1000 fs excites electron subsystem of metal and transfers substance into the 2T state with hot electrons (typical electron temperatures 1-3 eV) and much colder ions. It is shown that formation of submicrometer-sized 3D structures is a result of the electron-ion energy transfer, melting, and delamination of film from substrate under combined action of electron and ion pressures, capillary deceleration of the delaminated liquid metal or semiconductor, and ultrafast freezing of molten material. We found that the freezing is going in non-equilibrium regime with strongly overcooled liquid phase. In this case the Stefan approximation is non-applicable because the solidification front speed is limited by the diffusion rate of atoms in the molten material. To solve the problem we have developed the 2T Lagrangian code including all this reach physics in. We also used the high-performance combined Monte- Carlo and molecular dynamics code for simulation of surface 3D nanostructuring at later times after completion of electron-ion relaxation.

Establishing Lagrangian Connections between Observations within Air Masses Crossing the Atlantic during the ICARTT Experiment

NASA Technical Reports Server (NTRS)

Methven, J.; Arnold, S. R.; Stohl, A.; Evans, M. J.; Avery, M.; Law, K.; Lewis, A. C.; Monks, P. S.; Parrish, D.; Reeves, C.;

Quantifying spatially and temporally explicit CO 2 fertilization effects on global terrestrial ecosystem carbon dynamics

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

Liu, Shaoqing; Zhuang, Qianlai; Chen, Min

Current terrestrial ecosystem models are usually driven with global average annual atmospheric carbon dioxide (CO 2) concentration data at the global scale. However, high-precision CO 2 measurement from eddy flux towers showed that seasonal, spatial surface atmospheric CO 2 concentration differences were as large as 35 ppmv and the site-level tests indicated that the CO 2 variation exhibited different effects on plant photosynthesis. Here we used a process-based ecosystem model driven with two spatially and temporally explicit CO 2 data sets to analyze the atmospheric CO 2 fertilization effects on the global carbon dynamics of terrestrial ecosystems from 2003 tomore » 2010. Our results demonstrated that CO 2 seasonal variation had a negative effect on plant carbon assimilation, while CO2 spatial variation exhibited a positive impact. When both CO 2 seasonal and spatial effects were considered, global gross primary production and net ecosystem production were 1.7 Pg C•yr –1 and 0.08 Pg C•yr –1 higher than the simulation using uniformly distributed CO 2 data set and the difference was significant in tropical and temperate evergreen broadleaf forest regions. Moreover, this study suggests that the CO 2 observation network should be expanded so that the realistic CO 2 variation can be incorporated into the land surface models to adequately account for CO 2 fertilization effects on global terrestrial ecosystem carbon dynamics.« less

Quantifying spatially and temporally explicit CO 2 fertilization effects on global terrestrial ecosystem carbon dynamics

DOE PAGES

Liu, Shaoqing; Zhuang, Qianlai; Chen, Min; ...

2016-07-25

Current terrestrial ecosystem models are usually driven with global average annual atmospheric carbon dioxide (CO 2) concentration data at the global scale. However, high-precision CO 2 measurement from eddy flux towers showed that seasonal, spatial surface atmospheric CO 2 concentration differences were as large as 35 ppmv and the site-level tests indicated that the CO 2 variation exhibited different effects on plant photosynthesis. Here we used a process-based ecosystem model driven with two spatially and temporally explicit CO 2 data sets to analyze the atmospheric CO 2 fertilization effects on the global carbon dynamics of terrestrial ecosystems from 2003 tomore » 2010. Our results demonstrated that CO 2 seasonal variation had a negative effect on plant carbon assimilation, while CO2 spatial variation exhibited a positive impact. When both CO 2 seasonal and spatial effects were considered, global gross primary production and net ecosystem production were 1.7 Pg C•yr –1 and 0.08 Pg C•yr –1 higher than the simulation using uniformly distributed CO 2 data set and the difference was significant in tropical and temperate evergreen broadleaf forest regions. Moreover, this study suggests that the CO 2 observation network should be expanded so that the realistic CO 2 variation can be incorporated into the land surface models to adequately account for CO 2 fertilization effects on global terrestrial ecosystem carbon dynamics.« less

Movement and collision of Lagrangian particles in hydro-turbine intakes: a case study

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

Romero-Gomez, Pedro; Richmond, Marshall C.

Studies of the stress/survival of migratory fish during downstream passage through operating hydro-turbines are normally conducted to determine the fish-friendliness of units. One field approach consisting of recording extreme hydraulics with autonomous sensors is largely sensitive to the conditions of sensor release and the initial trajectories at the turbine intake. This study applies a modelling strategy based on flow simulations using computational fluid dynamics and Lagrangian particle tracking to represent the travel of live fish and autonomous sensor devices through hydro-turbine intakes. For the flow field calculation, the simulations were conducted with both a time-averaging turbulence model and an eddy-resolvingmore » technique. For the particle tracking calculation, different modelling assumptions for turbulence forcing, mass formulation, buoyancy, and release condition were tested. The modelling assumptions are evaluated with respect to data sets collected using a laboratory physical model and an autonomous sensor device deployed at Ice Harbor Dam (Snake River, State of Washington, U.S.A.) at the same discharge and release point as in the present computer simulations. We found an acceptable agreement between the simulated results and observed data and discuss relevant features of Lagrangian particle movement that are critical in turbine design and in the experimental design of field studies.« less

Lagrangian single-particle turbulent statistics through the Hilbert-Huang transform.

PubMed

Huang, Yongxiang; Biferale, Luca; Calzavarini, Enrico; Sun, Chao; Toschi, Federico

2013-04-01

The Hilbert-Huang transform is applied to analyze single-particle Lagrangian velocity data from numerical simulations of hydrodynamic turbulence. The velocity trajectory is described in terms of a set of intrinsic mode functions C(i)(t) and of their instantaneous frequency ω(i)(t). On the basis of this decomposition we define the ω-conditioned statistical moments of the C(i) modes, named q-order Hilbert spectra (HS). We show that such quantities have enhanced scaling properties as compared to traditional Fourier transform- or correlation-based (structure functions) statistical indicators, thus providing better insights into the turbulent energy transfer process. We present clear empirical evidence that the energylike quantity, i.e., the second-order HS, displays a linear scaling in time in the inertial range, as expected from a dimensional analysis. We also measure high-order moment scaling exponents in a direct way, without resorting to the extended self-similarity procedure. This leads to an estimate of the Lagrangian structure function exponents which are consistent with the multifractal prediction in the Lagrangian frame as proposed by Biferale et al. [Phys. Rev. Lett. 93, 064502 (2004)].

Experimental design for drifting buoy Lagrangian test

NASA Technical Reports Server (NTRS)

Saunders, P. M.

1975-01-01

A test of instrumentation fabricated to measure the performance of a free drifting buoy as a (Lagrangian) current meter is described. Specifically it is proposed to distinguish between the trajectory of a drogued buoy and the trajectory of the water at the level of the drogue by measuring the flow relative to the drogue.

Structure of Alzheimer's 10-35 β peptide from replica-exchange molecular dynamics simulations in explicit water

NASA Astrophysics Data System (ADS)

Baumketner, Andriy; Shea, Joan-Emma

2006-03-01

We report a replica-exchange molecular dynamics study of the 10-35 fragment of Alzheimer's disease amyloid β peptide, Aβ10-35, in aqueous solution. This fragment was previously seen [J. Str. Biol. 130 (2000) 130] to possess all the most important amyloidogenic properties characteristic of full-length Aβ peptides. Our simulations attempted to fold Aβ10-35 from first principles. The peptide was modeled using all-atom OPLS/AA force field in conjunction with the TIP3P explicit solvent model. A total of 72 replicas were considered and simulated over 40 ns of total time, including 5 ns of initial equilibration. We find that Aβ10-35 does not possess any unique folded state, a 3D structure of predominant population, under normal temperature and pressure. Rather, this peptide exists as a mixture of collapsed globular states that remain in rapid dynamic equilibrium with each other. This conformational ensemble is seen to be dominated by random coil and bend structures with insignificant presence of α-helical or β-sheet structure. We find that, overall, the 3D structure of Aβ10-35 is shaped by salt bridges formed between oppositely charged residues.Of all possible salt bridges, K28-D23 was seen to have the highest formation probability, totaling more than 60% of the time.

Lagrangian Timescales of Southern Ocean Upwelling in a Hierarchy of Model Resolutions

NASA Astrophysics Data System (ADS)

Drake, Henri F.; Morrison, Adele K.; Griffies, Stephen M.; Sarmiento, Jorge L.; Weijer, Wilbert; Gray, Alison R.

2018-01-01

In this paper we study upwelling pathways and timescales of Circumpolar Deep Water (CDW) in a hierarchy of models using a Lagrangian particle tracking method. Lagrangian timescales of CDW upwelling decrease from 87 years to 31 years to 17 years as the ocean resolution is refined from 1° to 0.25° to 0.1°. We attribute some of the differences in timescale to the strength of the eddy fields, as demonstrated by temporally degrading high-resolution model velocity fields. Consistent with the timescale dependence, we find that an average Lagrangian particle completes 3.2 circumpolar loops in the 1° model in comparison to 0.9 loops in the 0.1° model. These differences suggest that advective timescales and thus interbasin merging of upwelling CDW may be overestimated by coarse-resolution models, potentially affecting the skill of centennial scale climate change projections.

Effective Lagrangians and Current Algebra in Three Dimensions

NASA Astrophysics Data System (ADS)

Ferretti, Gabriele

In this thesis we study three dimensional field theories that arise as effective Lagrangians of quantum chromodynamics in Minkowski space with signature (2,1) (QCD3). In the first chapter, we explain the method of effective Langrangians and the relevance of current algebra techniques to field theory. We also provide the physical motivations for the study of QCD3 as a toy model for confinement and as a theory of quantum antiferromagnets (QAF). In chapter two, we derive the relevant effective Lagrangian by studying the low energy behavior of QCD3, paying particular attention to how the global symmetries are realized at the quantum level. In chapter three, we show how baryons arise as topological solitons of the effective Lagrangian and also show that their statistics depends on the number of colors as predicted by the quark model. We calculate mass splitting and magnetic moments of the soliton and find logarithmic corrections to the naive quark model predictions. In chapter four, we drive the current algebra of the theory. We find that the current algebra is a co -homologically non-trivial generalization of Kac-Moody algebras to three dimensions. This fact may provide a new, non -perturbative way to quantize the theory. In chapter five, we discuss the renormalizability of the model in the large-N expansion. We prove the validity of the non-renormalization theorem and compute the critical exponents in a specific limiting case, the CP^ {N-1} model with a Chern-Simons term. Finally, chapter six contains some brief concluding remarks.

Geometric integration in Born-Oppenheimer molecular dynamics.

PubMed

Odell, Anders; Delin, Anna; Johansson, Börje; Cawkwell, Marc J; Niklasson, Anders M N

2011-12-14

Geometric integration schemes for extended Lagrangian self-consistent Born-Oppenheimer molecular dynamics, including a weak dissipation to remove numerical noise, are developed and analyzed. The extended Lagrangian framework enables the geometric integration of both the nuclear and electronic degrees of freedom. This provides highly efficient simulations that are stable and energy conserving even under incomplete and approximate self-consistent field (SCF) convergence. We investigate three different geometric integration schemes: (1) regular time reversible Verlet, (2) second order optimal symplectic, and (3) third order optimal symplectic. We look at energy conservation, accuracy, and stability as a function of dissipation, integration time step, and SCF convergence. We find that the inclusion of dissipation in the symplectic integration methods gives an efficient damping of numerical noise or perturbations that otherwise may accumulate from finite arithmetics in a perfect reversible dynamics. © 2011 American Institute of Physics

[Application of spatially explicit landscape model in soil loss study in Huzhong area].

PubMed

Xu, Chonggang; Hu, Yuanman; Chang, Yu; Li, Xiuzhen; Bu, Renchang; He, Hongshi; Leng, Wenfang

2004-10-01

Universal Soil Loss Equation (USLE) has been widely used to estimate the average annual soil loss. In most of the previous work on soil loss evaluation on forestland, cover management factor was calculated from the static forest landscape. The advent of spatially explicit forest landscape model in the last decade, which explicitly simulates the forest succession dynamics under natural and anthropogenic disturbances (fire, wind, harvest and so on) on heterogeneous landscape, makes it possible to take into consideration the change of forest cover, and to dynamically simulate the soil loss in different year (e.g. 10 years and 20 years after current year). In this study, we linked a spatially explicit landscape model (LANDIS) with USLE to simulate the soil loss dynamics under two scenarios: fire and no harvest, fire and harvest. We also simulated the soil loss with no fire and no harvest as a control. The results showed that soil loss varied periodically with simulation year, and the amplitude of change was the lowest under the control scenario and the highest under the fire and no harvest scenario. The effect of harvest on soil loss could not be easily identified on the map; however, the cumulative effect of harvest on soil loss was larger than that of fire. Decreasing the harvest area and the percent of bare soil increased by harvest could significantly reduce soil loss, but had no significant effects on the dynamic of soil loss. Although harvest increased the annual soil loss, it tended to decrease the variability of soil loss between different simulation years.

Positivity-preserving cell-centered Lagrangian schemes for multi-material compressible flows: From first-order to high-orders. Part I: The one-dimensional case

NASA Astrophysics Data System (ADS)

Vilar, François; Shu, Chi-Wang; Maire, Pierre-Henri

2016-05-01

One of the main issues in the field of numerical schemes is to ally robustness with accuracy. Considering gas dynamics, numerical approximations may generate negative density or pressure, which may lead to nonlinear instability and crash of the code. This phenomenon is even more critical using a Lagrangian formalism, the grid moving and being deformed during the calculation. Furthermore, most of the problems studied in this framework contain very intense rarefaction and shock waves. In this paper, the admissibility of numerical solutions obtained by high-order finite-volume-scheme-based methods, such as the discontinuous Galerkin (DG) method, the essentially non-oscillatory (ENO) and the weighted ENO (WENO) finite volume schemes, is addressed in the one-dimensional Lagrangian gas dynamics framework. After briefly recalling how to derive Lagrangian forms of the 1D gas dynamics system of equations, a discussion on positivity-preserving approximate Riemann solvers, ensuring first-order finite volume schemes to be positive, is then given. This study is conducted for both ideal gas and non-ideal gas equations of state (EOS), such as the Jones-Wilkins-Lee (JWL) EOS or the Mie-Grüneisen (MG) EOS, and relies on two different techniques: either a particular definition of the local approximation of the acoustic impedances arising from the approximate Riemann solver, or an additional time step constraint relative to the cell volume variation. Then, making use of the work presented in [89,90,22], this positivity study is extended to high-orders of accuracy, where new time step constraints are obtained, and proper limitation is required. Through this new procedure, scheme robustness is highly improved and hence new problems can be tackled. Numerical results are provided to demonstrate the effectiveness of these methods. This paper is the first part of a series of two. The whole analysis presented here is extended to the two-dimensional case in [85], and proves to fit a wide

Eulerian-Lagrangian solution of the convection-dispersion equation in natural coordinates

USGS Publications Warehouse

Cheng, Ralph T.; Casulli, Vincenzo; Milford, S. Nevil

1984-01-01

The vast majority of numerical investigations of transport phenomena use an Eulerian formulation for the convenience that the computational grids are fixed in space. An Eulerian-Lagrangian method (ELM) of solution for the convection-dispersion equation is discussed and analyzed. The ELM uses the Lagrangian concept in an Eulerian computational grid system. The values of the dependent variable off the grid are calculated by interpolation. When a linear interpolation is used, the method is a slight improvement over the upwind difference method. At this level of approximation both the ELM and the upwind difference method suffer from large numerical dispersion. However, if second-order Lagrangian polynomials are used in the interpolation, the ELM is proven to be free of artificial numerical dispersion for the convection-dispersion equation. The concept of the ELM is extended for treatment of anisotropic dispersion in natural coordinates. In this approach the anisotropic properties of dispersion can be conveniently related to the properties of the flow field. Several numerical examples are given to further substantiate the results of the present analysis.

The general form of the coupled Horndeski Lagrangian that allows cosmological scaling solutions

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

Gomes, Adalto R.; Amendola, Luca, E-mail: argomes.ufma@gmail.com, E-mail: l.amendola@thphys.uni-heidelberg.de

We consider the general scalar field Horndeski Lagrangian coupled to dark matter. Within this class of models, we present two results that are independent of the particular form of the model. First, we show that in a Friedmann-Robertson-Walker metric the Horndeski Lagrangian coincides with the pressure of the scalar field. Second, we employ the previous result to identify the most general form of the Lagrangian that allows for cosmological scaling solutions, i.e. solutions where the ratio of dark matter to field density and the equation of state remain constant. Scaling solutions of this kind may help solving the coincidence problemmore » since in this case the presently observed ratio of matter to dark energy does not depend on initial conditions, but rather on the theoretical parameters.« less

Stanley Corrsin Award Lecture: Lagrangian Measurements in Turbulence: From Fundamentals to Applications

NASA Astrophysics Data System (ADS)

Bodenschatz, Eberhard

2014-11-01

In my talk I shall present results from particle tracking experiments in turbulence. After a short review of the history of the field, I shall summarize the most recent technological advances that range form low and high-density particle tracking to direct measurements of the Lagrangian evolution of vorticity. I shall embark on a journey that describes the discoveries made possible by this new technology in the last 15 years. I present results that challenge our understanding of turbulence and show how Lagrangian particle tracking can help us ask questions on turbulent flows that so far were hidden. I shall show how Lagrangian particle tracking may provide important insights into the reversibility of turbulent flows, on vorticity generation, the energy cascade and turbulent mixing. I shall describe the consequences of inertial particle transport on rain formation and end with an outlook on how Lagrangian particle tracking experiments on non-stationary flows in real-world situations may provide high quality data that can support real world engineering problems. I am very thankful for the support by Cornell University, the National Science Foundation, the Research Corporation, the Alfred P. Sloan Foundation, the Kavli Institute for Theoretical Physics, the German Research Foundation, the European Union and the Max Planck Society. I very gratefully acknowledge the excellent partnership with many colleagues in the field of fluid mechanics and turbulence.

Second order upwind Lagrangian particle method for Euler equations

DOE PAGES

Samulyak, Roman; Chen, Hsin -Chiang; Yu, Kwangmin

2016-06-01

A new second order upwind Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface / multiphase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) an upwind second-order particle-based algorithm with limiter, providing accuracy and longmore » term stability, and (c) accurate resolution of states at free interfaces. In conclusion, numerical verification tests demonstrating the convergence order for fixed domain and free surface problems are presented.« less

Second order upwind Lagrangian particle method for Euler equations

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

Samulyak, Roman; Chen, Hsin -Chiang; Yu, Kwangmin

A new second order upwind Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface / multiphase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) an upwind second-order particle-based algorithm with limiter, providing accuracy and longmore » term stability, and (c) accurate resolution of states at free interfaces. In conclusion, numerical verification tests demonstrating the convergence order for fixed domain and free surface problems are presented.« less

Alternative Transfer to the Earth-Moon Lagrangian Points L4 and L5 Using Lunar Gravity assist

NASA Astrophysics Data System (ADS)

Salazar, Francisco; Winter, Othon; Macau, Elbert; Bertachini de Almeida Prado, Antonio Fernando

2012-07-01

Lagrangian points L4 and L5 lie at 60 degrees ahead of and behind Moon in its orbit with respect to the Earth. Each one of them is a third point of an equilateral triangle with the base of the line defined by those two bodies. These Lagrangian points are stable for the Earth-Moon mass ratio. Because of their distance electromagnetic radiations from the Earth arrive on them substantially attenuated. As so, these Lagrangian points represent remarkable positions to host astronomical observatories. However, this same distance characteristic may be a challenge for periodic servicing mission. This paper studies transfer orbits in the planar restricted three-body problem. To avoid solving a two-boundary problem, the patched-conic approximation is used to find initial conditions to transfer a spacecraft between an Earth circular parking orbit and the Lagrangian points L4, L5 (in the Earth-Moon system), such that a swing-by maneuver is applied using the lunar gravity. We also found orbits that can be used to make a tour to the Lagrangian points L4, L5 based on the theorem of image trajectories. Keywords: Stable Lagrangian points, L4, L5, Three-Body problem, Patched Conic, Swing-by

The Monotonic Lagrangian Grid for Fast Air-Traffic Evaluation

NASA Technical Reports Server (NTRS)

Alexandrov, Natalia; Kaplan, Carolyn; Oran, Elaine; Boris, Jay

2010-01-01

This paper describes the continued development of a dynamic air-traffic model, ATMLG, intended for rapid evaluation of rules and methods to control and optimize transport systems. The underlying data structure is based on the Monotonic Lagrangian Grid (MLG), which is used for sorting and ordering positions and other data needed to describe N moving bodies, and their interactions. In ATMLG, the MLG is combined with algorithms for collision avoidance and updating aircraft trajectories. Aircraft that are close to each other in physical space are always near neighbors in the MLG data arrays, resulting in a fast nearest-neighbor interaction algorithm that scales as N. In this paper, we use ATMLG to examine how the ability to maintain a required separation between aircraft decreases as the number of aircraft in the volume increases. This requires keeping track of the primary and subsequent collision avoidance maneuvers necessary to maintain a five mile separation distance between all aircraft. Simulation results show that the number of collision avoidance moves increases exponentially with the number of aircraft in the volume.

Explicit and spontaneous retrieval of emotional scenes: Electrophysiological correlates

PubMed Central

Weymar, Mathias; Bradley, Margaret M.; El-Hinnawi, Nasryn; Lang, Peter J.

2014-01-01

When event-related potentials are measured during a recognition task, items that have previously been presented typically elicit a larger late (400–800 ms) positive potential than new items. Recent data, however, suggest that emotional, but not neutral, pictures show ERP evidence of spontaneous retrieval when presented in a free-viewing task (Ferrari, Bradley, Codispoti & Lang, 2012). In two experiments, we further investigated the brain dynamics of implicit and explicit retrieval. In Experiment 1, brain potentials were measured during a semantic categorization task, which did not explicitly probe episodic memory, but which, like a recognition task, required an active decision and a button press, and were compared to those elicited during recognition and free viewing. Explicit recognition prompted a late enhanced positivity for previously presented, compared to new, pictures regardless of hedonic content. In contrast, only emotional pictures showed an old-new difference when the task did not explicitly probe episodic memory, either when either making an active categorization decision regarding picture content, or when simply viewing pictures. In Experiment 2, however, neutral pictures did prompt a significant old-new ERP difference during subsequent free viewing when emotionally arousing pictures were not included in the encoding set. These data suggest that spontaneous retrieval is heightened for salient cues, perhaps reflecting heightened attention and elaborative processing at encoding. PMID:23795588

Explicit and spontaneous retrieval of emotional scenes: electrophysiological correlates.

PubMed

Weymar, Mathias; Bradley, Margaret M; El-Hinnawi, Nasryn; Lang, Peter J

2013-10-01

When event-related potentials (ERP) are measured during a recognition task, items that have previously been presented typically elicit a larger late (400-800 ms) positive potential than new items. Recent data, however, suggest that emotional, but not neutral, pictures show ERP evidence of spontaneous retrieval when presented in a free-viewing task (Ferrari, Bradley, Codispoti, Karlsson, & Lang, 2012). In two experiments, we further investigated the brain dynamics of implicit and explicit retrieval. In Experiment 1, brain potentials were measured during a semantic categorization task, which did not explicitly probe episodic memory, but which, like a recognition task, required an active decision and a button press, and were compared to those elicited during recognition and free viewing. Explicit recognition prompted a late enhanced positivity for previously presented, compared with new, pictures regardless of hedonic content. In contrast, only emotional pictures showed an old-new difference when the task did not explicitly probe episodic memory, either when making an active categorization decision regarding picture content, or when simply viewing pictures. In Experiment 2, however, neutral pictures did prompt a significant old-new ERP difference during subsequent free viewing when emotionally arousing pictures were not included in the encoding set. These data suggest that spontaneous retrieval is heightened for salient cues, perhaps reflecting heightened attention and elaborative processing at encoding.

A new Lagrangian method for three-dimensional steady supersonic flows

NASA Technical Reports Server (NTRS)

Loh, Ching-Yuen; Liou, Meng-Sing

1993-01-01

In this report, the new Lagrangian method introduced by Loh and Hui is extended for three-dimensional, steady supersonic flow computation. The derivation of the conservation form and the solution of the local Riemann solver using the Godunov and the high-resolution TVD (total variation diminished) scheme is presented. This new approach is accurate and robust, capable of handling complicated geometry and interactions between discontinuous waves. Test problems show that the extended Lagrangian method retains all the advantages of the two-dimensional method (e.g., crisp resolution of a slip-surface (contact discontinuity) and automatic grid generation). In this report, we also suggest a novel three dimensional Riemann problem in which interesting and intricate flow features are present.

Effective Lagrangian in nonlinear electrodynamics and its properties of causality and unitarity

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

Shabad, Anatoly E.; Usov, Vladimir V.

2011-05-15

In nonlinear electrodynamics, by implementing the causality principle as the requirement that the group velocity of elementary excitations over a background field should not exceed the speed of light in the vacuum c=1, and the unitarity principle as the requirement that the residue of the propagator should be nonnegative, we establish the positive convexity of the effective Lagrangian on the class of constant fields, also the positivity of all characteristic dielectric and magnetic permittivity constants that are derivatives of the effective Lagrangian with respect to the field invariants. Violation of the general principles by the one-loop approximation in QED atmore » exponentially large magnetic field is analyzed, resulting in complex energy ghosts that signal the instability of the magnetized vacuum. Superluminal excitations (tachyons) appear, too, but for the magnetic field exceeding its instability threshold. Also other popular Lagrangians are tested to establish that the ones leading to spontaneous vacuum magnetization possess wrong convexity.« less

Collaborative Visual Seafloor Imaging using a Photographic AUV and a Lagrangian Imaging Float

NASA Astrophysics Data System (ADS)

Friedman, A.; Pizarro, O.; Roman, C.; Toohey, L.; Snyder, W.; Johnson-Roberson, M.; Iscar, E.; Williams, S. B.

2016-02-01

High resolution seafloor imaging from mobile autonomous platforms has become a valuable tool for habitat classification, stock assessment and seafloor exploration. This abstract addresses the concept of joint seafloor survey planning using both navigable and drifting platforms, and presents results from an experiment using a bottom surveying AUV and a drifting Lagrangian camera float. We consider two classes of vehicles; one which is able to self propel and execute structured surveys, and one which is Lagrangian and moves only with the currents. The navigable vehicle is the more capable and the more expensives asset of the two. The Lagrangian platforms is a low cost imaging tool that can actively control its altitude above the seafloor to obtain high quality images but can not otherwise control its trajectory over the bottom. When used together the vehicles offer several scenarios for joint operations. When used in an exploratory manner the Lagrangian float is an inexpensive way to collect images from an unknown area. Depending on the collected images, a follow on structured survey with the navigable AUV can collect additional information if the cost is acceptable given the need and prior data. When used simultaneously the drifting float can guide the AUV trajectory over an area. When both platforms are equipped with acoustic tracking and communications the AUV trajectory can be automatically redirected to follow the Lagrangian float using one of many patterns. This capability allows for surveys that are potentially more representative of the near bottom oceanographic conditions at the desired location. Results will be presented from a cruise to Scott Reef, Australia, where both platforms were used as part of a coral habitat monitoring project.

Lagrangian Hotspots of In-Use NOX Emissions from Transit Buses.

PubMed

Kotz, Andrew J; Kittelson, David B; Northrop, William F

2016-06-07

In-use, spatiotemporal NOX emissions were measured from a conventional powertrain transit bus and a series electric hybrid bus over gradients of route kinetic intensity and ambient temperature. This paper introduces a new method for identifying NOX emissions hotspots along a bus route using high fidelity Lagrangian vehicle data to explore spatial interactions that may influence emissions production. Our study shows that the studied transit buses emit higher than regulated emissions because on-route operation does not accurately represent the range of engine operation tested according to regulatory standards. Using the Lagrangian hotspot detection, we demonstrate that NOX hotspots occurred at bus stops, during cold starts, on inclines, and for accelerations. On the selected routes, bus stops resulted in 3.3 times the route averaged emissions factor in grams/km without significant dependence on bus type or climate. The buses also emitted 2.3 times the route averaged NOX emissions factor at the beginning of each route due to cold selective catalytic reduction aftertreatment temperature. The Lagrangian hotspot detection technique demonstrated here could be employed in future connected vehicles empowered by advances in computational power, data storage capability, and improved sensor technology to optimize emissions as a function of spatial location.

HexSim - A general purpose framework for spatially-explicit, individual-based modeling

EPA Science Inventory

HexSim is a framework for constructing spatially-explicit, individual-based computer models designed for simulating terrestrial wildlife population dynamics and interactions. HexSim is useful for a broad set of modeling applications. This talk will focus on a subset of those ap...

Comparison of Damage Path Predictions for Composite Laminates by Explicit and Standard Finite Element Analysis Tools

NASA Technical Reports Server (NTRS)

Bogert, Philip B.; Satyanarayana, Arunkumar; Chunchu, Prasad B.

2006-01-01

Splitting, ultimate failure load and the damage path in center notched composite specimens subjected to in-plane tension loading are predicted using progressive failure analysis methodology. A 2-D Hashin-Rotem failure criterion is used in determining intra-laminar fiber and matrix failures. This progressive failure methodology has been implemented in the Abaqus/Explicit and Abaqus/Standard finite element codes through user written subroutines "VUMAT" and "USDFLD" respectively. A 2-D finite element model is used for predicting the intra-laminar damages. Analysis results obtained from the Abaqus/Explicit and Abaqus/Standard code show good agreement with experimental results. The importance of modeling delamination in progressive failure analysis methodology is recognized for future studies. The use of an explicit integration dynamics code for simple specimen geometry and static loading establishes a foundation for future analyses where complex loading and nonlinear dynamic interactions of damage and structure will necessitate it.

Hamiltonian vs Lagrangian Embedding of a Massive Spin-One Theory Involving Two-Form Field

NASA Astrophysics Data System (ADS)

Harikumar, E.; Sivakumar, M.

We consider the Hamiltonian and Lagrangian embedding of a first-order, massive spin-one, gauge noninvariant theory involving antisymmetric tensor field. We apply the BFV-BRST generalized canonical approach to convert the model to a first class system and construct nilpotent BFV-BRST charge and a unitarizing Hamiltonian. The canonical analysis of the Stückelberg formulation of this model is presented. We bring out the contrasting feature in the constraint structure, specifically with respect to the reducibility aspect, of the Hamiltonian and the Lagrangian embedded model. We show that to obtain manifestly covariant Stückelberg Lagrangian from the BFV embedded Hamiltonian, phase space has to be further enlarged and show how the reducible gauge structure emerges in the embedded model.

Algorithms for the explicit computation of Penrose diagrams

NASA Astrophysics Data System (ADS)

Schindler, J. C.; Aguirre, A.

2018-05-01

An algorithm is given for explicitly computing Penrose diagrams for spacetimes of the form . The resulting diagram coordinates are shown to extend the metric continuously and nondegenerately across an arbitrary number of horizons. The method is extended to include piecewise approximations to dynamically evolving spacetimes using a standard hypersurface junction procedure. Examples generated by an implementation of the algorithm are shown for standard and new cases. In the appendix, this algorithm is compared to existing methods.

A Symbolic and Graphical Computer Representation of Dynamical Systems

NASA Astrophysics Data System (ADS)

Gould, Laurence I.

2005-04-01

AUTONO is a Macsyma/Maxima program, designed at the University of Hartford, for solving autonomous systems of differential equations as well as for relating Lagrangians and Hamiltonians to their associated dynamical equations. AUTONO can be used in a number of fields to decipher a variety of complex dynamical systems with ease, producing their Lagrangian and Hamiltonian equations in seconds. These equations can then be incorporated into VisSim, a modeling and simulation program, which yields graphical representations of motion in a given system through easily chosen input parameters. The program, along with the VisSim differential-equations graphical package, allows for resolution and easy understanding of complex problems in a relatively short time; thus enabling quicker and more advanced computing of dynamical systems on any number of platforms---from a network of sensors on a space probe, to the behavior of neural networks, to the effects of an electromagnetic field on components in a dynamical system. A flowchart of AUTONO, along with some simple applications and VisSim output, will be shown.

Mass properties measurement system dynamics

NASA Technical Reports Server (NTRS)

Doty, Keith L.

1993-01-01

The MPMS mechanism possess two revolute degrees-of-freedom and allows the user to measure the mass, center of gravity, and the inertia tensor of an unknown mass. The dynamics of the Mass Properties Measurement System (MPMS) from the Lagrangian approach to illustrate the dependency of the motion on the unknown parameters.

Construction of Lagrangians and Hamiltonians from the Equation of Motion

ERIC Educational Resources Information Center

Yan, C. C.

1978-01-01

Demonstrates that infinitely many Lagrangians and Hamiltonians can be constructed from a given equation of motion. Points out the lack of an established criterion for making a proper selection. (Author/GA)

Automated detection of Lagrangian eddies and coherent transport of heat and salinity in the Agulhas leakage

NASA Astrophysics Data System (ADS)

Huhn, Florian; Haller, George

2014-05-01

Haller and Beron-Vera(2013) have recently introduced a new objective method to detect coherent Lagrangian eddies in turbulence. They find that closed null-geodesics of a generalized Green-Lagrange strain tensor act as coherent Lagrangian eddy boundaries, showing near-zero and uniform material stretching. We make use of this method to develop an automated detection procedure for coherent Lagrangian eddies in large-scale ocean data. We apply our results to a recent 3D general circulation model, the Southern Ocean State Estimate (SOSE), with focus on the South Atlantic Ocean and the inter-ocean exchange between the Indian and Atlantic ocean. We detect a large number of coherent Lagrangian eddies and present statistics of their properties. The largest and most circular eddy boundaries represent Lagrangian Agulhas rings. Circular regions inside these rings with higher temperature and salinity than the surrounding waters can be explained by the coherent eddy boundaries that enclose and isolate the eddy interiors. We compare eddy boundaries at different depths with eddy boundaries obtained from geostrophic velocities derived from the model's sea surface height (SSH). The transport of mass, heat and salinity enclosed by coherent eddies through a section in the Cape basin is quantified and compared to the non-coherent transport by the background flow.

A Skill Score of Trajectory Model Evaluation Using Reinitialized Series of Normalized Cumulative Lagrangian Separation

NASA Astrophysics Data System (ADS)

Liu, Y.; Weisberg, R. H.

2017-12-01

The Lagrangian separation distance between the endpoints of simulated and observed drifter trajectories is often used to assess the performance of numerical particle trajectory models. However, the separation distance fails to indicate relative model performance in weak and strong current regions, such as a continental shelf and its adjacent deep ocean. A skill score is proposed based on the cumulative Lagrangian separation distances normalized by the associated cumulative trajectory lengths. The new metrics correctly indicates the relative performance of the Global HYCOM in simulating the strong currents of the Gulf of Mexico Loop Current and the weaker currents of the West Florida Shelf in the eastern Gulf of Mexico. In contrast, the Lagrangian separation distance alone gives a misleading result. Also, the observed drifter position series can be used to reinitialize the trajectory model and evaluate its performance along the observed trajectory, not just at the drifter end position. The proposed dimensionless skill score is particularly useful when the number of drifter trajectories is limited and neither a conventional Eulerian-based velocity nor a Lagrangian-based probability density function may be estimated.

Eulerian and Lagrangian methods for vortex tracking in 2D and 3D flows

NASA Astrophysics Data System (ADS)

Huang, Yangzi; Green, Melissa

2014-11-01

Coherent structures are a key component of unsteady flows in shear layers. Improvement of experimental techniques has led to larger amounts of data and requires of automated procedures for vortex tracking. Many vortex criteria are Eulerian, and identify the structures by an instantaneous local swirling motion in the field, which are indicated by closed or spiral streamlines or pathlines in a reference frame. Alternatively, a Lagrangian Coherent Structures (LCS) analysis is a Lagrangian method based on the quantities calculated along fluid particle trajectories. In the current work, vortex detection is demonstrated on data from the simulation of two cases: a 2D flow with a flat plate undergoing a 45 ° pitch-up maneuver and a 3D wall-bounded turbulence channel flow. Vortices are visualized and tracked by their centers and boundaries using Γ1, the Q criterion, and LCS saddle points. In the cases of 2D flow, saddle points trace showed a rapid acceleration of the structure which indicates the shedding from the plate. For channel flow, saddle points trace shows that average structure convection speed exhibits a similar trend as a function of wall-normal distance as the mean velocity profile, and leads to statistical quantities of vortex dynamics. Dr. Jeff Eldredge and his research group at UCLA are gratefully acknowledged for sharing the database of simulation for the current research. This work was supported by the Air Force Office of Scientific Research under AFOSR Award No. FA9550-14-1-0210.

A nominally second-order cell-centered Lagrangian scheme for simulating elastic-plastic flows on two-dimensional unstructured grids

NASA Astrophysics Data System (ADS)

Maire, Pierre-Henri; Abgrall, Rémi; Breil, Jérôme; Loubère, Raphaël; Rebourcet, Bernard

2013-02-01

In this paper, we describe a cell-centered Lagrangian scheme devoted to the numerical simulation of solid dynamics on two-dimensional unstructured grids in planar geometry. This numerical method, utilizes the classical elastic-perfectly plastic material model initially proposed by Wilkins [M.L. Wilkins, Calculation of elastic-plastic flow, Meth. Comput. Phys. (1964)]. In this model, the Cauchy stress tensor is decomposed into the sum of its deviatoric part and the thermodynamic pressure which is defined by means of an equation of state. Regarding the deviatoric stress, its time evolution is governed by a classical constitutive law for isotropic material. The plasticity model employs the von Mises yield criterion and is implemented by means of the radial return algorithm. The numerical scheme relies on a finite volume cell-centered method wherein numerical fluxes are expressed in terms of sub-cell force. The generic form of the sub-cell force is obtained by requiring the scheme to satisfy a semi-discrete dissipation inequality. Sub-cell force and nodal velocity to move the grid are computed consistently with cell volume variation by means of a node-centered solver, which results from total energy conservation. The nominally second-order extension is achieved by developing a two-dimensional extension in the Lagrangian framework of the Generalized Riemann Problem methodology, introduced by Ben-Artzi and Falcovitz [M. Ben-Artzi, J. Falcovitz, Generalized Riemann Problems in Computational Fluid Dynamics, Cambridge Monogr. Appl. Comput. Math. (2003)]. Finally, the robustness and the accuracy of the numerical scheme are assessed through the computation of several test cases.

A nominally second-order cell-centered Lagrangian scheme for simulating elastic–plastic flows on two-dimensional unstructured grids

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

Maire, Pierre-Henri, E-mail: maire@celia.u-bordeaux1.fr; Abgrall, Rémi, E-mail: remi.abgrall@math.u-bordeau1.fr; Breil, Jérôme, E-mail: breil@celia.u-bordeaux1.fr

2013-02-15

In this paper, we describe a cell-centered Lagrangian scheme devoted to the numerical simulation of solid dynamics on two-dimensional unstructured grids in planar geometry. This numerical method, utilizes the classical elastic-perfectly plastic material model initially proposed by Wilkins [M.L. Wilkins, Calculation of elastic–plastic flow, Meth. Comput. Phys. (1964)]. In this model, the Cauchy stress tensor is decomposed into the sum of its deviatoric part and the thermodynamic pressure which is defined by means of an equation of state. Regarding the deviatoric stress, its time evolution is governed by a classical constitutive law for isotropic material. The plasticity model employs themore » von Mises yield criterion and is implemented by means of the radial return algorithm. The numerical scheme relies on a finite volume cell-centered method wherein numerical fluxes are expressed in terms of sub-cell force. The generic form of the sub-cell force is obtained by requiring the scheme to satisfy a semi-discrete dissipation inequality. Sub-cell force and nodal velocity to move the grid are computed consistently with cell volume variation by means of a node-centered solver, which results from total energy conservation. The nominally second-order extension is achieved by developing a two-dimensional extension in the Lagrangian framework of the Generalized Riemann Problem methodology, introduced by Ben-Artzi and Falcovitz [M. Ben-Artzi, J. Falcovitz, Generalized Riemann Problems in Computational Fluid Dynamics, Cambridge Monogr. Appl. Comput. Math. (2003)]. Finally, the robustness and the accuracy of the numerical scheme are assessed through the computation of several test cases.« less

Pictures cueing threat: brain dynamics in viewing explicitly instructed danger cues

PubMed Central

Schupp, Harald T.

2012-01-01

Recent event-related brain potential studies revealed the selective processing of emotional and threatening pictures. Integrating the picture viewing and threat-of-shock paradigm, the present study examined the processing of emotional pictures while they were explicitly instructed to cue threat of real world danger (i.e. electric shocks). Toward this end, 60 pleasant, neutral and unpleasant IAPS-pictures were presented (1 s) as a continuous random stream while high-density EEG and self-reported threat were assessed. In three experimental runs, each picture category was used once as a threat-cue, whereas in the other conditions the same category served as safety-cue. An additional passive viewing run served as a no-threat condition, thus, establishing a threat–safety continuum (threat-cue–safety-cue–no-threat) for each picture category. Threat-of-shock modulated P1, P2 and parieto-occipital LPP amplitudes. While the P1 component differentiated among threat- and no-threat conditions, the P2 and LPP effects were specific to pictures signaling threat-of-shock. Thus, stimulus processing progressively gained more accurate information about environmental threat conditions. Interestingly, the finding of increased EPN and centro-parietal LPP amplitudes to emotional pictures was independent from threat-of-shock manipulation. Accordingly, the results indicate distinct effects associated with the intrinsic significance of emotional pictures and explicitly instructed threat contingencies. PMID:21719425

Low molecular weight oligomers of amyloid peptides display β-barrel conformations: A replica exchange molecular dynamics study in explicit solvent

NASA Astrophysics Data System (ADS)

De Simone, Alfonso; Derreumaux, Philippe

2010-04-01

The self-assembly of proteins and peptides into amyloid fibrils is connected to over 40 pathological conditions including neurodegenerative diseases and systemic amyloidosis. Diffusible, low molecular weight protein and peptide oligomers that form in the early steps of aggregation appear to be the harmful cytotoxic species in the molecular etiology of these diseases. So far, the structural characterization of these oligomers has remained elusive owing to their transient and dynamic features. We here address, by means of full atomistic replica exchange molecular dynamics simulations, the energy landscape of heptamers of the amyloidogenic peptide NHVTLSQ from the beta-2 microglobulin protein. The simulations totaling 5 μs show that low molecular weight oligomers in explicit solvent consist of β-barrels in equilibrium with amorphous states and fibril-like assemblies. The results, also accounting for the influence of the pH on the conformational properties, provide a strong evidence of the formation of transient β-barrel assemblies in the early aggregation steps of amyloid-forming systems. Our findings are discussed in terms of oligomers cytotoxicity.

Experiments with explicit filtering for LES using a finite-difference method

NASA Technical Reports Server (NTRS)

Lund, T. S.; Kaltenbach, H. J.

1995-01-01

The equations for large-eddy simulation (LES) are derived formally by applying a spatial filter to the Navier-Stokes equations. The filter width as well as the details of the filter shape are free parameters in LES, and these can be used both to control the effective resolution of the simulation and to establish the relative importance of different portions of the resolved spectrum. An analogous, but less well justified, approach to filtering is more or less universally used in conjunction with LES using finite-difference methods. In this approach, the finite support provided by the computational mesh as well as the wavenumber-dependent truncation errors associated with the finite-difference operators are assumed to define the filter operation. This approach has the advantage that it is also 'automatic' in the sense that no explicit filtering: operations need to be performed. While it is certainly convenient to avoid the explicit filtering operation, there are some practical considerations associated with finite-difference methods that favor the use of an explicit filter. Foremost among these considerations is the issue of truncation error. All finite-difference approximations have an associated truncation error that increases with increasing wavenumber. These errors can be quite severe for the smallest resolved scales, and these errors will interfere with the dynamics of the small eddies if no corrective action is taken. Years of experience at CTR with a second-order finite-difference scheme for high Reynolds number LES has repeatedly indicated that truncation errors must be minimized in order to obtain acceptable simulation results. While the potential advantages of explicit filtering are rather clear, there is a significant cost associated with its implementation. In particular, explicit filtering reduces the effective resolution of the simulation compared with that afforded by the mesh. The resolution requirements for LES are usually set by the need to capture

Segmental Analysis of Cardiac Short-Axis Views Using Lagrangian Radial and Circumferential Strain.

PubMed

Ma, Chi; Wang, Xiao; Varghese, Tomy

2016-11-01

Accurate description of myocardial deformation in the left ventricle is a three-dimensional problem, requiring three normal strain components along its natural axis, that is, longitudinal, radial, and circumferential strains. Although longitudinal strains are best estimated from long-axis views, radial and circumferential strains are best depicted in short-axis views. An algorithm that utilizes a polar grid for short-axis views previously developed in our laboratory for a Lagrangian description of tissue deformation is utilized for radial and circumferential displacement and strain estimation. Deformation of the myocardial wall, utilizing numerical simulations with ANSYS, and a finite-element analysis-based canine heart model were adapted as the input to a frequency-domain ultrasound simulation program to generate radiofrequency echo signals. Clinical in vivo data were also acquired from a healthy volunteer. Local displacements estimated along and perpendicular to the ultrasound beam propagation direction are then transformed into radial and circumferential displacements and strains using the polar grid based on a pre-determined centroid location. Lagrangian strain variations demonstrate good agreement with the ideal strain when compared with Eulerian results. Lagrangian radial and circumferential strain estimation results are also demonstrated for experimental data on a healthy volunteer. Lagrangian radial and circumferential strain tracking provide accurate results with the assistance of the polar grid, as demonstrated using both numerical simulations and in vivo study. © The Author(s) 2015.

Segmental Analysis of Cardiac Short-Axis Views Using Lagrangian Radial and Circumferential Strain

PubMed Central

Ma, Chi; Wang, Xiao; Varghese, Tomy

2016-01-01

Accurate description of myocardial deformation in the left ventricle is a three-dimensional problem, requiring three normal strain components along its natural axis, that is, longitudinal, radial, and circumferential strains. Although longitudinal strains are best estimated from long-axis views, radial and circumferential strains are best depicted in short-axis views. An algorithm that utilizes a polar grid for short-axis views previously developed in our laboratory for a Lagrangian description of tissue deformation is utilized for radial and circumferential displacement and strain estimation. Deformation of the myocardial wall, utilizing numerical simulations with ANSYS, and a finite-element analysis–based canine heart model were adapted as the input to a frequency-domain ultrasound simulation program to generate radiofrequency echo signals. Clinical in vivo data were also acquired from a healthy volunteer. Local displacements estimated along and perpendicular to the ultrasound beam propagation direction are then transformed into radial and circumferential displacements and strains using the polar grid based on a pre-determined centroid location. Lagrangian strain variations demonstrate good agreement with the ideal strain when compared with Eulerian results. Lagrangian radial and circumferential strain estimation results are also demonstrated for experimental data on a healthy volunteer. Lagrangian radial and circumferential strain tracking provide accurate results with the assistance of the polar grid, as demonstrated using both numerical simulations and in vivo study. PMID:26578642

Hamiltonian approach to continuum dynamics

NASA Astrophysics Data System (ADS)

Isaev, A. A.; Kovalevskii, M. Yu.; Peletminskii, S. V.

1995-02-01

A study is made of the problem of obtaining the Poisson-bracket algebra of the dynamical variables of continuous media on the basis of specification of the kinematic part of the Lagrangian in terms of generalized coordinates and momenta. Within this algebra, subalgebras of variables corresponding to the description of elastic media, the hydrodynamics of ordinary liquids, and the dynamics of some phases of liquid crystals are identified. The differential conservation laws associated with the symmetries of the Hamiltonian of the system are studied. The dynamics of nematics is considered, and features of the dynamics of the cholesteric, smectic, and discotic phases are noted.

A Lagrangian stochastic model for aerial spray transport above an oak forest

USGS Publications Warehouse

Wang, Yansen; Miller, David R.; Anderson, Dean E.; McManus, Michael L.

1995-01-01

An aerial spray droplets' transport model has been developed by applying recent advances in Lagrangian stochastic simulation of heavy particles. A two-dimensional Lagrangian stochastic model was adopted to simulate the spray droplet dispersion in atmospheric turbulence by adjusting the Lagrangian integral time scale along the drop trajectory. The other major physical processes affecting the transport of spray droplets above a forest canopy, the aircraft wingtip vortices and the droplet evaporation, were also included in each time step of the droplets' transport.The model was evaluated using data from an aerial spray field experiment. In generally neutral stability conditions, the accuracy of the model predictions varied from run-to-run as expected. The average root-mean-square error was 24.61 IU cm−2, and the average relative error was 15%. The model prediction was adequate in two-dimensional steady wind conditions, but was less accurate in variable wind condition. The results indicated that the model can simulate successfully the ensemble; average transport of aerial spray droplets under neutral, steady atmospheric wind conditions.

Arctic sea-ice diffusion from observed and simulated Lagrangian trajectories

NASA Astrophysics Data System (ADS)

Rampal, Pierre; Bouillon, Sylvain; Bergh, Jon; Ólason, Einar

2016-07-01

We characterize sea-ice drift by applying a Lagrangian diffusion analysis to buoy trajectories from the International Arctic Buoy Programme (IABP) dataset and from two different models: the standalone Lagrangian sea-ice model neXtSIM and the Eulerian coupled ice-ocean model used for the TOPAZ reanalysis. By applying the diffusion analysis to the IABP buoy trajectories over the period 1979-2011, we confirm that sea-ice diffusion follows two distinct regimes (ballistic and Brownian) and we provide accurate values for the diffusivity and integral timescale that could be used in Eulerian or Lagrangian passive tracers models to simulate the transport and diffusion of particles moving with the ice. We discuss how these values are linked to the evolution of the fluctuating displacements variance and how this information could be used to define the size of the search area around the position predicted by the mean drift. By comparing observed and simulated sea-ice trajectories for three consecutive winter seasons (2007-2011), we show how the characteristics of the simulated motion may differ from or agree well with observations. This comparison illustrates the usefulness of first applying a diffusion analysis to evaluate the output of modeling systems that include a sea-ice model before using these in, e.g., oil spill trajectory models or, more generally, to simulate the transport of passive tracers in sea ice.

Including gauge-group parameters into the theory of interactions: an alternative mass-generating mechanism for gauge fields

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

Aldaya, V.; Lopez-Ruiz, F. F.; Sanchez-Sastre, E.

2006-11-03

We reformulate the gauge theory of interactions by introducing the gauge group parameters into the model. The dynamics of the new 'Goldstone-like' bosons is accomplished through a non-linear {sigma}-model Lagrangian. They are minimally coupled according to a proper prescription which provides mass terms to the intermediate vector bosons without spoiling gauge invariance. The present formalism is explicitly applied to the Standard Model of electroweak interactions.

Dynamic occupancy models for explicit colonization processes

USGS Publications Warehouse

Broms, Kristin M.; Hooten, Mevin B.; Johnson, Devin S.; Altwegg, Res; Conquest, Loveday

2016-01-01

The dynamic, multi-season occupancy model framework has become a popular tool for modeling open populations with occupancies that change over time through local colonizations and extinctions. However, few versions of the model relate these probabilities to the occupancies of neighboring sites or patches. We present a modeling framework that incorporates this information and is capable of describing a wide variety of spatiotemporal colonization and extinction processes. A key feature of the model is that it is based on a simple set of small-scale rules describing how the process evolves. The result is a dynamic process that can account for complicated large-scale features. In our model, a site is more likely to be colonized if more of its neighbors were previously occupied and if it provides more appealing environmental characteristics than its neighboring sites. Additionally, a site without occupied neighbors may also become colonized through the inclusion of a long-distance dispersal process. Although similar model specifications have been developed for epidemiological applications, ours formally accounts for detectability using the well-known occupancy modeling framework. After demonstrating the viability and potential of this new form of dynamic occupancy model in a simulation study, we use it to obtain inference for the ongoing Common Myna (Acridotheres tristis) invasion in South Africa. Our results suggest that the Common Myna continues to enlarge its distribution and its spread via short distance movement, rather than long-distance dispersal. Overall, this new modeling framework provides a powerful tool for managers examining the drivers of colonization including short- vs. long-distance dispersal, habitat quality, and distance from source populations.

A kinematic wave model in Lagrangian coordinates incorporating capacity drop: Application to homogeneous road stretches and discontinuities

NASA Astrophysics Data System (ADS)

Yuan, Kai; Knoop, Victor L.; Hoogendoorn, Serge P.

2017-01-01

On freeways, congestion always leads to capacity drop. This means the queue discharge rate is lower than the pre-queue capacity. Our recent research findings indicate that the queue discharge rate increases with the speed in congestion, that is the capacity drop is strongly correlated with the congestion state. Incorporating this varying capacity drop into a kinematic wave model is essential for assessing consequences of control strategies. However, to the best of authors' knowledge, no such a model exists. This paper fills the research gap by presenting a Lagrangian kinematic wave model. "Lagrangian" denotes that the new model is solved in Lagrangian coordinates. The new model can give capacity drops accompanying both of stop-and-go waves (on homogeneous freeway section) and standing queues (at nodes) in a network. The new model can be applied in a network operation. In this Lagrangian kinematic wave model, the queue discharge rate (or the capacity drop) is a function of vehicular speed in traffic jams. Four case studies on links as well as at lane-drop and on-ramp nodes show that the Lagrangian kinematic wave model can give capacity drops well, consistent with empirical observations.

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.

PubMed

Bureau, Hailey R; Merz, Dale R; Hershkovits, Eli; Quirk, Stephen; Hernandez, Rigoberto

2015-01-01

Steered Molecular Dynamics (SMD) has been seen to provide the potential of mean force (PMF) along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD) has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD) or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD--namely, FR-ASMD). Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix.

Lagrangian particles with mixing. I. Simulating scalar transport

NASA Astrophysics Data System (ADS)

Klimenko, A. Y.

2009-06-01

The physical similarity and mathematical equivalence of continuous diffusion and particle random walk forms one of the cornerstones of modern physics and the theory of stochastic processes. The randomly walking particles do not need to posses any properties other than location in physical space. However, particles used in many models dealing with simulating turbulent transport and turbulent combustion do posses a set of scalar properties and mixing between particle properties is performed to reflect the dissipative nature of the diffusion processes. We show that the continuous scalar transport and diffusion can be accurately specified by means of localized mixing between randomly walking Lagrangian particles with scalar properties and assess errors associated with this scheme. Particles with scalar properties and localized mixing represent an alternative formulation for the process, which is selected to represent the continuous diffusion. Simulating diffusion by Lagrangian particles with mixing involves three main competing requirements: minimizing stochastic uncertainty, minimizing bias introduced by numerical diffusion, and preserving independence of particles. These requirements are analyzed for two limited cases of mixing between two particles and mixing between a large number of particles. The problem of possible dependences between particles is most complicated. This problem is analyzed using a coupled chain of equations that has similarities with Bogolubov-Born-Green-Kirkwood-Yvon chain in statistical physics. Dependences between particles can be significant in close proximity of the particles resulting in a reduced rate of mixing. This work develops further ideas introduced in the previously published letter [Phys. Fluids 19, 031702 (2007)]. Paper I of this work is followed by Paper II [Phys. Fluids 19, 065102 (2009)] where modeling of turbulent reacting flows by Lagrangian particles with localized mixing is specifically considered.

Influence of chemical reactions on the nonlinear dynamics of dissipative flows

NASA Astrophysics Data System (ADS)

Karimov, A. R.; Korshunov, A. M.; Beklemishev, V. V.

2015-08-01

The nonlinear dynamics of resistive flow with a chemical reaction is studied. Proceeding from the Lagrangian description, the influence of a chemical reaction on the development of fluid singularities is considered.

Fingerprints of heavy scales in electroweak effective Lagrangians

NASA Astrophysics Data System (ADS)

Pich, Antonio; Rosell, Ignasi; Santos, Joaquín; Sanz-Cillero, Juan José

2017-04-01

The couplings of the electroweak effective theory contain information on the heavy-mass scales which are no-longer present in the low-energy Lagrangian. We build a general effective Lagrangian, implementing the electroweak chiral symmetry breaking SU(2) L ⊗ SU(2) R → SU(2) L+ R , which couples the known particle fields to heavier states with bosonic quantum numbers J P = 0± and 1±. We consider colour-singlet heavy fields that are in singlet or triplet representations of the electroweak group. Integrating out these heavy scales, we analyze the pattern of low-energy couplings among the light fields which are generated by the massive states. We adopt a generic non-linear realization of the electroweak symmetry breaking with a singlet Higgs, without making any assumption about its possible doublet structure. Special attention is given to the different possible descriptions of massive spin-1 fields and the differences arising from naive implementations of these formalisms, showing their full equivalence once a proper short-distance behaviour is required.

SEARCH: Spatially Explicit Animal Response to Composition of Habitat.

PubMed

Pauli, Benjamin P; McCann, Nicholas P; Zollner, Patrick A; Cummings, Robert; Gilbert, Jonathan H; Gustafson, Eric J

2013-01-01

Complex decisions dramatically affect animal dispersal and space use. Dispersing individuals respond to a combination of fine-scale environmental stimuli and internal attributes. Individual-based modeling offers a valuable approach for the investigation of such interactions because it combines the heterogeneity of animal behaviors with spatial detail. Most individual-based models (IBMs), however, vastly oversimplify animal behavior and such behavioral minimalism diminishes the value of these models. We present program SEARCH (Spatially Explicit Animal Response to Composition of Habitat), a spatially explicit, individual-based, population model of animal dispersal through realistic landscapes. SEARCH uses values in Geographic Information System (GIS) maps to apply rules that animals follow during dispersal, thus allowing virtual animals to respond to fine-scale features of the landscape and maintain a detailed memory of areas sensed during movement. SEARCH also incorporates temporally dynamic landscapes so that the environment to which virtual animals respond can change during the course of a simulation. Animals in SEARCH are behaviorally dynamic and able to respond to stimuli based upon their individual experiences. Therefore, SEARCH is able to model behavioral traits of dispersing animals at fine scales and with many dynamic aspects. Such added complexity allows investigation of unique ecological questions. To illustrate SEARCH's capabilities, we simulated case studies using three mammals. We examined the impact of seasonally variable food resources on the weight distribution of dispersing raccoons (Procyon lotor), the effect of temporally dynamic mortality pressure in combination with various levels of behavioral responsiveness in eastern chipmunks (Tamias striatus), and the impact of behavioral plasticity and home range selection on disperser mortality and weight change in virtual American martens (Martes americana). These simulations highlight the relevance of

Numerical Simulations of Homogeneous Turbulence Using Lagrangian-Averaged Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Mohseni, Kamran; Shkoller, Steve; Kosovic, Branko; Marsden, Jerrold E.; Carati, Daniele; Wray, Alan; Rogallo, Robert

2000-01-01

The Lagrangian-averaged Navier-Stokes (LANS) equations are numerically evaluated as a turbulence closure. They are derived from a novel Lagrangian averaging procedure on the space of all volume-preserving maps and can be viewed as a numerical algorithm which removes the energy content from the small scales (smaller than some a priori fixed spatial scale alpha) using a dispersive rather than dissipative mechanism, thus maintaining the crucial features of the large scale flow. We examine the modeling capabilities of the LANS equations for decaying homogeneous turbulence, ascertain their ability to track the energy spectrum of fully resolved direct numerical simulations (DNS), compare the relative energy decay rates, and compare LANS with well-accepted large eddy simulation (LES) models.

On the Perturbative Equivalence Between the Hamiltonian and Lagrangian Quantizations

NASA Astrophysics Data System (ADS)

Batalin, I. A.; Tyutin, I. V.

The Hamiltonian (BFV) and Lagrangian (BV) quantization schemes are proved to be perturbatively equivalent to each other. It is shown in particular that the quantum master equation being treated perturbatively possesses a local formal solution.

Lagrangian statistics of mesoscale turbulence in a natural environment: The Agulhas return current.

PubMed

Carbone, Francesco; Gencarelli, Christian N; Hedgecock, Ian M

2016-12-01

The properties of mesoscale geophysical turbulence in an oceanic environment have been investigated through the Lagrangian statistics of sea surface temperature measured by a drifting buoy within the Agulhas return current, where strong temperature mixing produces locally sharp temperature gradients. By disentangling the large-scale forcing which affects the small-scale statistics, we found that the statistical properties of intermittency are identical to those obtained from the multifractal prediction in the Lagrangian frame for the velocity trajectory. The results suggest a possible universality of turbulence scaling.

Analysis of Lagrangian stretching in turbulent channel flow using a database task-parallel particle tracking approach

NASA Astrophysics Data System (ADS)

Meneveau, Charles; Johnson, Perry; Hamilton, Stephen; Burns, Randal

2016-11-01

An intrinsic property of turbulent flows is the exponential deformation of fluid elements along Lagrangian paths. The production of enstrophy by vorticity stretching follows from a similar mechanism in the Lagrangian view, though the alignment statistics differ and viscosity prevents unbounded growth. In this paper, the stretching properties of fluid elements and vorticity along Lagrangian paths are studied in a channel flow at Reτ = 1000 and compared with prior, known results from isotropic turbulence. To track Lagrangian paths in a public database containing Direct Numerical Simulation (DNS) results, the task-parallel approach previously employed in the isotropic database is extended to the case of flow in a bounded domain. It is shown that above 100 viscous units from the wall, stretching statistics are equal to their isotropic values, in support of the local isotropy hypothesis. Normalized by dissipation rate, the stretching in the buffer layer and below is less efficient due to less favorable alignment statistics. The Cramér function characterizing cumulative Lagrangian stretching statistics shows that overall the channel flow has about half of the stretching per unit dissipation compared with isotropic turbulence. Supported by a National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1232825, and by National Science Foundation Grants CBET-1507469, ACI-1261715, OCI-1244820 and by JHU IDIES.

Uncovering the Geometry of Barrierless Reactions Using Lagrangian Descriptors.

PubMed

Junginger, Andrej; Hernandez, Rigoberto

2016-03-03

Transition-state theories describing barrierless chemical reactions, or more general activated problems, are often hampered by the lack of a saddle around which the dividing surface can be constructed. For example, the time-dependent transition-state trajectory uncovering the nonrecrossing dividing surface in thermal reactions in the framework of the Langevin equation has relied on perturbative approaches in the vicinity of the saddle. We recently obtained an alternative approach using Lagrangian descriptors to construct time-dependent and recrossing-free dividing surfaces. This is a nonperturbative approach making no reference to a putative saddle. Here we show how the Lagrangian descriptor can be used to obtain the transition-state geometry of a dissipated and thermalized reaction across barrierless potentials. We illustrate the method in the case of a 1D Brownian motion for both barrierless and step potentials; however, the method is not restricted and can be directly applied to different kinds of potentials and higher dimensional systems.

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.

A SEMI-LAGRANGIAN TWO-LEVEL PRECONDITIONED NEWTON-KRYLOV SOLVER FOR CONSTRAINED DIFFEOMORPHIC IMAGE REGISTRATION.

PubMed

Mang, Andreas; Biros, George

2017-01-01

We propose an efficient numerical algorithm for the solution of diffeomorphic image registration problems. We use a variational formulation constrained by a partial differential equation (PDE), where the constraints are a scalar transport equation. We use a pseudospectral discretization in space and second-order accurate semi-Lagrangian time stepping scheme for the transport equations. We solve for a stationary velocity field using a preconditioned, globalized, matrix-free Newton-Krylov scheme. We propose and test a two-level Hessian preconditioner. We consider two strategies for inverting the preconditioner on the coarse grid: a nested preconditioned conjugate gradient method (exact solve) and a nested Chebyshev iterative method (inexact solve) with a fixed number of iterations. We test the performance of our solver in different synthetic and real-world two-dimensional application scenarios. We study grid convergence and computational efficiency of our new scheme. We compare the performance of our solver against our initial implementation that uses the same spatial discretization but a standard, explicit, second-order Runge-Kutta scheme for the numerical time integration of the transport equations and a single-level preconditioner. Our improved scheme delivers significant speedups over our original implementation. As a highlight, we observe a 20 × speedup for a two dimensional, real world multi-subject medical image registration problem.

Spatially-Explicit Simulation Modeling of Ecological Response to Climate Change: Methodological Considerations in Predicting Shifting Population Dynamics of Infectious Disease Vectors.

PubMed

Dhingra, Radhika; Jimenez, Violeta; Chang, Howard H; Gambhir, Manoj; Fu, Joshua S; Liu, Yang; Remais, Justin V

2013-09-01

Poikilothermic disease vectors can respond to altered climates through spatial changes in both population size and phenology. Quantitative descriptors to characterize, analyze and visualize these dynamic responses are lacking, particularly across large spatial domains. In order to demonstrate the value of a spatially explicit, dynamic modeling approach, we assessed spatial changes in the population dynamics of Ixodes scapularis , the Lyme disease vector, using a temperature-forced population model simulated across a grid of 4 × 4 km cells covering the eastern United States, using both modeled (Weather Research and Forecasting (WRF) 3.2.1) baseline/current (2001-2004) and projected (Representative Concentration Pathway (RCP) 4.5 and RCP 8.5; 2057-2059) climate data. Ten dynamic population features (DPFs) were derived from simulated populations and analyzed spatially to characterize the regional population response to current and future climate across the domain. Each DPF under the current climate was assessed for its ability to discriminate observed Lyme disease risk and known vector presence/absence, using data from the US Centers for Disease Control and Prevention. Peak vector population and month of peak vector population were the DPFs that performed best as predictors of current Lyme disease risk. When examined under baseline and projected climate scenarios, the spatial and temporal distributions of DPFs shift and the seasonal cycle of key questing life stages is compressed under some scenarios. Our results demonstrate the utility of spatial characterization, analysis and visualization of dynamic population responses-including altered phenology-of disease vectors to altered climate.

Spatially-Explicit Simulation Modeling of Ecological Response to Climate Change: Methodological Considerations in Predicting Shifting Population Dynamics of Infectious Disease Vectors

PubMed Central

Dhingra, Radhika; Jimenez, Violeta; Chang, Howard H.; Gambhir, Manoj; Fu, Joshua S.; Liu, Yang; Remais, Justin V.

2014-01-01

Poikilothermic disease vectors can respond to altered climates through spatial changes in both population size and phenology. Quantitative descriptors to characterize, analyze and visualize these dynamic responses are lacking, particularly across large spatial domains. In order to demonstrate the value of a spatially explicit, dynamic modeling approach, we assessed spatial changes in the population dynamics of Ixodes scapularis, the Lyme disease vector, using a temperature-forced population model simulated across a grid of 4 × 4 km cells covering the eastern United States, using both modeled (Weather Research and Forecasting (WRF) 3.2.1) baseline/current (2001–2004) and projected (Representative Concentration Pathway (RCP) 4.5 and RCP 8.5; 2057–2059) climate data. Ten dynamic population features (DPFs) were derived from simulated populations and analyzed spatially to characterize the regional population response to current and future climate across the domain. Each DPF under the current climate was assessed for its ability to discriminate observed Lyme disease risk and known vector presence/absence, using data from the US Centers for Disease Control and Prevention. Peak vector population and month of peak vector population were the DPFs that performed best as predictors of current Lyme disease risk. When examined under baseline and projected climate scenarios, the spatial and temporal distributions of DPFs shift and the seasonal cycle of key questing life stages is compressed under some scenarios. Our results demonstrate the utility of spatial characterization, analysis and visualization of dynamic population responses—including altered phenology—of disease vectors to altered climate. PMID:24772388

A Lagrangian Analysis of a Developing and Non-Developing Disturbance Observed During the PREDICT Experiment

DTIC Science & Technology

2012-12-03

paper provides an introduction of Lagrangian techniques for locating flow boundaries that encompass regions of recirculation in time- dependent flows...the low- to mid- level embryonic vortex from adverse conditions, while the 1The glossary on NOAA’s Hurricane Research Division’s web - site uses...wave or disturbance. This paper provides an introduction of Lagrangian techniques for locating flow boundaries that encompass regions of recirculation

Bounded fractional diffusion in geological media: Definition and Lagrangian approximation

NASA Astrophysics Data System (ADS)

Zhang, Yong; Green, Christopher T.; LaBolle, Eric M.; Neupauer, Roseanna M.; Sun, HongGuang

2016-11-01

Spatiotemporal fractional-derivative models (FDMs) have been increasingly used to simulate non-Fickian diffusion, but methods have not been available to define boundary conditions for FDMs in bounded domains. This study defines boundary conditions and then develops a Lagrangian solver to approximate bounded, one-dimensional fractional diffusion. Both the zero-value and nonzero-value Dirichlet, Neumann, and mixed Robin boundary conditions are defined, where the sign of Riemann-Liouville fractional derivative (capturing nonzero-value spatial-nonlocal boundary conditions with directional superdiffusion) remains consistent with the sign of the fractional-diffusive flux term in the FDMs. New Lagrangian schemes are then proposed to track solute particles moving in bounded domains, where the solutions are checked against analytical or Eulerian solutions available for simplified FDMs. Numerical experiments show that the particle-tracking algorithm for non-Fickian diffusion differs from Fickian diffusion in relocating the particle position around the reflective boundary, likely due to the nonlocal and nonsymmetric fractional diffusion. For a nonzero-value Neumann or Robin boundary, a source cell with a reflective face can be applied to define the release rate of random-walking particles at the specified flux boundary. Mathematical definitions of physically meaningful nonlocal boundaries combined with bounded Lagrangian solvers in this study may provide the only viable techniques at present to quantify the impact of boundaries on anomalous diffusion, expanding the applicability of FDMs from infinite domains to those with any size and boundary conditions.

Bounded fractional diffusion in geological media: Definition and Lagrangian approximation

USGS Publications Warehouse

Zhang, Yong; Green, Christopher T.; LaBolle, Eric M.; Neupauer, Roseanna M.; Sun, HongGuang

2016-01-01

Spatiotemporal Fractional-Derivative Models (FDMs) have been increasingly used to simulate non-Fickian diffusion, but methods have not been available to define boundary conditions for FDMs in bounded domains. This study defines boundary conditions and then develops a Lagrangian solver to approximate bounded, one-dimensional fractional diffusion. Both the zero-value and non-zero-value Dirichlet, Neumann, and mixed Robin boundary conditions are defined, where the sign of Riemann-Liouville fractional derivative (capturing non-zero-value spatial-nonlocal boundary conditions with directional super-diffusion) remains consistent with the sign of the fractional-diffusive flux term in the FDMs. New Lagrangian schemes are then proposed to track solute particles moving in bounded domains, where the solutions are checked against analytical or Eularian solutions available for simplified FDMs. Numerical experiments show that the particle-tracking algorithm for non-Fickian diffusion differs from Fickian diffusion in relocating the particle position around the reflective boundary, likely due to the non-local and non-symmetric fractional diffusion. For a non-zero-value Neumann or Robin boundary, a source cell with a reflective face can be applied to define the release rate of random-walking particles at the specified flux boundary. Mathematical definitions of physically meaningful nonlocal boundaries combined with bounded Lagrangian solvers in this study may provide the only viable techniques at present to quantify the impact of boundaries on anomalous diffusion, expanding the applicability of FDMs from infinite do mains to those with any size and boundary conditions.