Dynamic coupling of three hydrodynamic models

NASA Astrophysics Data System (ADS)

Hartnack, J. N.; Philip, G. T.; Rungoe, M.; Smith, G.; Johann, G.; Larsen, O.; Gregersen, J.; Butts, M. B.

2008-12-01

The need for integrated modelling is evidently present within the field of flood management and flood forecasting. Engineers, modellers and managers are faced with flood problems which transcend the classical hydrodynamic fields of urban, river and coastal flooding. Historically the modeller has been faced with having to select one hydrodynamic model to cover all the aspects of the potentially complex dynamics occurring in a flooding situation. Such a single hydrodynamic model does not cover all dynamics of flood modelling equally well. Thus the ideal choice may in fact be a combination of models. Models combining two numerical/hydrodynamic models are becoming more standard, typically these models combine a 1D river model with a 2D overland flow model or alternatively a 1D sewer/collection system model with a 2D overland solver. In complex coastal/urban areas the flood dynamics may include rivers/streams, collection/storm water systems along with the overland flow. The dynamics within all three areas is of the same time scale and there is feedback in the system across the couplings. These two aspects dictate a fully dynamic three way coupling as opposed to running the models sequentially. It will be shown that the main challenges of the three way coupling are time step issues related to the difference in numerical schemes used in the three model components and numerical instabilities caused by the linking of the model components. MIKE FLOOD combines the models MIKE 11, MIKE 21 and MOUSE into one modelling framework which makes it possible to couple any combination of river, urban and overland flow fully dynamically. The MIKE FLOOD framework will be presented with an overview of the coupling possibilities. The flood modelling concept will be illustrated through real life cases in Australia and in Germany. The real life cases reflect dynamics and interactions across all three model components which are not possible to reproduce using a two-way coupling alone. The models comprise 2D inundation modelling, river networks with multiple structures (pumps, weirs, culverts), urban drainage networks as well as dam break modelling. The models were used to quantify the results of storm events or failures (dam break, pumping failures etc) coinciding with high discharge in river system and heavy rainfall. The detailed representation of the flow path through the city allowed a direct assessment of flood risk Thus it is found that the three-way coupled model is a practical and useful tool for integrated flood management.

Dynamical systems model and discrete element simulations of a tapped granular column

NASA Astrophysics Data System (ADS)

Rosato, A. D.; Blackmore, D.; Tricoche, X. M.; Urban, K.; Zuo, L.

2013-06-01

We present an approximate dynamical systems model for the mass center trajectory of a tapped column of N uniform, inelastic, spheres (diameter d), in which collisional energy loss is governed by the Walton-Braun linear loading-unloading soft interaction. Rigorous analysis of the model, akin to the equations for the motion of a single bouncing ball on a vibrating plate, reveals a parameter γ≔2aω2(1+e)/g that gauges the dynamical regimes and their transitions. In particular, we find bifurcations from periodic to chaotic dynamics that depend on frequency ω, amplitude a/d of the tap. Dynamics predicted by the model are also qualitatively observed in discrete element simulations carried out over a broad range of the tap parameters.

Testing a one-dimensional prescription of dynamical shear mixing with a two-dimensional hydrodynamic simulation

NASA Astrophysics Data System (ADS)

Edelmann, P. V. F.; Röpke, F. K.; Hirschi, R.; Georgy, C.; Jones, S.

2017-07-01

Context. The treatment of mixing processes is still one of the major uncertainties in 1D stellar evolution models. This is mostly due to the need to parametrize and approximate aspects of hydrodynamics in hydrostatic codes. In particular, the effect of hydrodynamic instabilities in rotating stars, for example, dynamical shear instability, evades consistent description. Aims: We intend to study the accuracy of the diffusion approximation to dynamical shear in hydrostatic stellar evolution models by comparing 1D models to a first-principle hydrodynamics simulation starting from the same initial conditions. Methods: We chose an initial model calculated with the stellar evolution code GENEC that is just at the onset of a dynamical shear instability but does not show any other instabilities (e.g., convection). This was mapped to the hydrodynamics code SLH to perform a 2D simulation in the equatorial plane. We compare the resulting profiles in the two codes and compute an effective diffusion coefficient for the hydro simulation. Results: Shear instabilities develop in the 2D simulation in the regions predicted by linear theory to become unstable in the 1D stellar evolution model. Angular velocity and chemical composition is redistributed in the unstable region, thereby creating new unstable regions. After a period of time, the system settles in a symmetric, steady state, which is Richardson stable everywhere in the 2D simulation, whereas the instability remains for longer in the 1D model due to the limitations of the current implementation in the 1D code. A spatially resolved diffusion coefficient is extracted by comparing the initial and final profiles of mean atomic mass. Conclusions: The presented simulation gives a first insight on hydrodynamics of shear instabilities in a real stellar environment and even allows us to directly extract an effective diffusion coefficient. We see evidence for a critical Richardson number of 0.25 as regions above this threshold remain stable for the course of the simulation. The movie of the simulation is available at http://www.aanda.org

Short-Time Dynamics of the Random n-Vector Model

NASA Astrophysics Data System (ADS)

Chen, Yuan; Li, Zhi-Bing; Fang, Hai; He, Shun-Shan; Situ, Shu-Ping

2001-11-01

Short-time critical behavior of the random n-vector model is studied by the theoretic renormalization-group approach. Asymptotic scaling laws are studied in a frame of the expansion in ɛ=4-d for n≠1 and {√ɛ} for n=1 respectively. In d<4, the initial slip exponents θ‧ for the order parameter and θ for the response function are calculated up to the second order in ɛ=4-d for n≠1 and {√ɛ} for n=1 at the random fixed point respectively. Our results show that the random impurities exert a strong influence on the short-time dynamics for d<4 and n

Parallel Processing and Scientific Applications

DTIC Science & Technology

1992-11-30

Lattice QCD Calculations on the Connection Machine), SIAM News 24, 1 (May 1991) 5. C. F. Baillie and D. A. Johnston, Crumpling Dynamically Triangulated...hypercubic lattice ; in the second, the surface is randomly triangulated once at the beginning of the simulation; and in the third the random...Sharpe, QCD with Dynamical Wilson Fermions 1I, Phys. Rev. D44, 3272 (1991), 8. R. Gupta and C. F. Baillie, Critical Behavior of the 2D XY Model, Phys

Dynamic effects of root system architecture improve root water uptake in 1-D process-based soil-root hydrodynamics

NASA Astrophysics Data System (ADS)

Bouda, Martin; Saiers, James E.

2017-12-01

Root system architecture (RSA) can significantly affect plant access to water, total transpiration, as well as its partitioning by soil depth, with implications for surface heat, water, and carbon budgets. Despite recent advances in land surface model (LSM) descriptions of plant hydraulics, descriptions of RSA have not been included because of their three-dimensional complexity, which makes them generally too computationally costly. Here we demonstrate a new, process-based 1D layered model that captures the dynamic shifts in water potential gradients of 3D RSA under different soil moisture conditions: the RSA stencil. Using root systems calibrated to the rooting profiles of four plant functional types (PFT) of the Community Land Model, we show that the RSA stencil predicts plant water potentials within 2% to the outputs of a full 3D model, under the same assumptions on soil moisture heterogeneity, despite its trivial computational cost, resulting in improved predictions of water uptake and soil moisture compared to a model without RSA in a transient simulation. Our results suggest that LSM predictions of soil moisture dynamics and dependent variables can be improved by the implementation of this model, calibrated for individual PFTs using field observations.

An abstract approach to evaporation models in rarefied gas dynamics

NASA Astrophysics Data System (ADS)

Greenberg, W.; van der Mee, C. V. M.

1984-03-01

Strong evaporation models involving 1D stationary problems with linear self-adjoint collision operators and solutions in abstract Hilbert spaces are investigated analytically. An efficient algorithm for locating the transition from existence to nonexistence of solutions is developed and applied to the 1D and 3D BGK model equations and the 3D BGK model in moment form, demonstrating the nonexistence of stationary evaporation states with supersonic drift velocities. Applications to similar models in electron and phonon transport, radiative transfer, and neutron transport are suggested.

Nonlinear Fluid Model Of 3-D Field Effects In Tokamak Plasmas

NASA Astrophysics Data System (ADS)

Callen, J. D.; Hegna, C. C.; Beidler, M. T.

2017-10-01

Extended MHD codes (e.g., NIMROD, M3D-C1) are beginning to explore nonlinear effects of small 3-D magnetic fields on tokamak plasmas. To facilitate development of analogous physically understandable reduced models, a fluid-based dynamic nonlinear model of these added 3-D field effects in the base axisymmetric tokamak magnetic field geometry is being developed. The model incorporates kinetic-based closures within an extended MHD framework. Key 3-D field effects models that have been developed include: 1) a comprehensive modified Rutherford equation for the growth of a magnetic island that includes the classical tearing and NTM perturbed bootstrap current drives, externally applied magnetic field and current drives, and classical and neoclassical polarization current effects, and 2) dynamic nonlinear evolution of the plasma toroidal flow (radial electric field) in response to the 3-D fields. An application of this model to RMP ELM suppression precipitated by an ELM crash will be discussed. Supported by Office of Fusion Energy Sciences, Office of Science, Dept. of Energy Grants DE-FG02-86ER53218 and DE-FG02-92ER54139.

Analysis of thermal energy storage material with change-of-phase volumetric effects

NASA Technical Reports Server (NTRS)

Kerslake, Thomas W.; Ibrahim, Mounir B.

1990-01-01

NASA's Space Station Freedom proposed hybrid power system includes photovoltaic arrays with nickel hydrogen batteries for energy storage and solar dynamic collectors driving Brayton heat engines with change-of-phase Thermal Energy Storage (TES) devices. A TES device is comprised of multiple metallic, annular canisters which contain a eutectic composition LiF-CaF2 Phase Change Material (PCM) that melts at 1040 K. A moderately sophisticated LiF-CaF2 PCM computer model is being developed in three stages considering 1-D, 2-D, and 3-D canister geometries, respectively. The 1-D model results indicate that the void has a marked effect on the phase change process due to PCM displacement and dynamic void heat transfer resistance. Equally influential are the effects of different boundary conditions and liquid PCM natural convection. For the second stage, successful numerical techniques used in the 1-D phase change model are extended to a 2-D (r,z) PCM containment canister model. A prototypical PCM containment canister is analyzed and the results are discussed.

Models of human platelet thrombospondin in solution. A dynamic light-scattering study.

PubMed Central

Vuillard, L; Clezardin, P; Miller, A

1991-01-01

The translational diffusion coefficient (D20,w) of human platelet thrombospondin was measured by dynamic light-scattering. D20,w, measured in 20 mM-Hepes buffer, pH 7.4, containing 350 mM-NaCl and 2 mM-CaCl2, was 1.73(+/- 0.02) x 10(-7) cm2.s-1. After removal of bound Ca2+ by addition of EDTA, D20,w decreased to 1.56(+/- 0.04) x 10(-7) cm2.s-1; this was not a consequence of aggregation. D20,w showed little sensitivity to NaCl concentration between 130 and 550 mM. Through hydrodynamic analysis combining D20,w and other parameters taken from the literature, two major types of models for thrombospondin can be proposed: either classic compact models (i.e. low degree of hydration) such as prolate or oblate ellipsoids with a high axial ratio (greater than 20) or models of low axial ratio made of multiple subunits with significant cavities (i.e. high degree of hydration). PMID:1902085

Nonlinear Dynamical Modes as a Basis for Short-Term Forecast of Climate Variability

NASA Astrophysics Data System (ADS)

Feigin, A. M.; Mukhin, D.; Gavrilov, A.; Seleznev, A.; Loskutov, E.

2017-12-01

We study abilities of data-driven stochastic models constructed by nonlinear dynamical decomposition of spatially distributed data to quantitative (short-term) forecast of climate characteristics. We compare two data processing techniques: (i) widely used empirical orthogonal function approach, and (ii) nonlinear dynamical modes (NDMs) framework [1,2]. We also make comparison of two kinds of the prognostic models: (i) traditional autoregression (linear) model and (ii) model in the form of random ("stochastic") nonlinear dynamical system [3]. We apply all combinations of the above-mentioned data mining techniques and kinds of models to short-term forecasts of climate indices based on sea surface temperature (SST) data. We use NOAA_ERSST_V4 dataset (monthly SST with space resolution 20 × 20) covering the tropical belt and starting from the year 1960. We demonstrate that NDM-based nonlinear model shows better prediction skill versus EOF-based linear and nonlinear models. Finally we discuss capability of NDM-based nonlinear model for long-term (decadal) prediction of climate variability. [1] D. Mukhin, A. Gavrilov, E. Loskutov , A.Feigin, J.Kurths, 2015: Principal nonlinear dynamical modes of climate variability, Scientific Reports, rep. 5, 15510; doi: 10.1038/srep15510. [2] Gavrilov, A., Mukhin, D., Loskutov, E., Volodin, E., Feigin, A., & Kurths, J., 2016: Method for reconstructing nonlinear modes with adaptive structure from multidimensional data. Chaos: An Interdisciplinary Journal of Nonlinear Science, 26(12), 123101. [3] Ya. Molkov, D. Mukhin, E. Loskutov, A. Feigin, 2012: Random dynamical models from time series. Phys. Rev. E, Vol. 85, n.3.

A computational approach for coupled 1D and 2D/3D CFD modelling of pulse Tube cryocoolers

NASA Astrophysics Data System (ADS)

Fang, T.; Spoor, P. S.; Ghiaasiaan, S. M.

2017-12-01

The physics behind Stirling-type cryocoolers are complicated. One dimensional (1D) simulation tools offer limited details and accuracy, in particular for cryocoolers that have non-linear configurations. Multi-dimensional Computational Fluid Dynamic (CFD) methods are useful but are computationally expensive in simulating cyrocooler systems in their entirety. In view of the fact that some components of a cryocooler, e.g., inertance tubes and compliance tanks, can be modelled as 1D components with little loss of critical information, a 1D-2D/3D coupled model was developed. Accordingly, one-dimensional - like components are represented by specifically developed routines. These routines can be coupled to CFD codes and provide boundary conditions for 2D/3D CFD simulations. The developed coupled model, while preserving sufficient flow field details, is two orders of magnitude faster than equivalent 2D/3D CFD models. The predictions show good agreement with experimental data and 2D/3D CFD model.

Modeling the protonation states of β-secretase binding pocket by molecular dynamics simulations and docking studies.

PubMed

Sabbah, Dima A; Zhong, Haizhen A

2016-07-01

β-secretase (BACE1) is an aspartyl protease that processes the β-amyloid peptide in the human brain in patients with Alzheimer's disease. There are two catalytic aspartates (ASP32 and ASP228) in the active domain of BACE1. Although it is believed that the net charge of the Asp dyad is -1, the exact protonation state still remains a matter of debate. We carried out molecular dynamic (MD) simulations for the four protonation states of BACE1 proteins. We applied Glide docking studies to 21 BACE1 inhibitors against the MD extracted conformations. The dynamic results infer that the protein/ligand complex remains stable during the entire simulation course for HD32D228 model. The results show that the hydrogen bonds between the inhibitor and the Asp dyad are maintained in the 10,000th ps snapshot of HD32D228 model. Our results also reveal the significant loop residues in maintaining the active binding conformation in the HD32D228 model. Molecular docking results show that the HD32D228 model provided the best enrichment factor score, suggesting that this model was able to recognize the most active compounds. Our observations provide an evidence for the preference of the anionic state (HD32D228) in BACE1 binding site and are in accord with reported computational data. The protonation state study would provide significant information to assign the correct protonation state for structure-based drug design and docking studies targeting the BACE1 proteins as a tactic to develop potential AD inhibitors. Copyright © 2016 Elsevier Inc. All rights reserved.

Dyamical Systems Theory and Lagrangian Data Assimilation in 4D Geophysical Fluid Dynamics

DTIC Science & Technology

The long-term goal of our project (known as OCEAN 3D +1) was to better understand and predict ocean circulation features that are fundamentally three...dimensional in space and that vary in time. In particular, we sought to quantify the dynamical processes that govern the formation , evolution, and...predictability of 3D +1 transport pathways in the ocean. Our approach was to develop algorithms to thoroughly analyze a hierarchy of model and

3D Realistic Radiative Hydrodynamic Modeling of a Moderate-Mass Star: Effects of Rotation

NASA Astrophysics Data System (ADS)

Kitiashvili, Irina; Kosovichev, Alexander G.; Mansour, Nagi N.; Wray, Alan A.

2018-01-01

Recent progress in stellar observations opens new perspectives in understanding stellar evolution and structure. However, complex interactions in the turbulent radiating plasma together with effects of magnetic fields and rotation make inferences of stellar properties uncertain. The standard 1D mixing-length-based evolutionary models are not able to capture many physical processes of stellar interior dynamics, but they provide an initial approximation of the stellar structure that can be used to initialize 3D time-dependent radiative hydrodynamics simulations, based on first physical principles, that take into account the effects of turbulence, radiation, and others. In this presentation we will show simulation results from a 3D realistic modeling of an F-type main-sequence star with mass 1.47 Msun, in which the computational domain includes the upper layers of the radiation zone, the entire convection zone, and the photosphere. The simulation results provide new insight into the formation and properties of the convective overshoot region, the dynamics of the near-surface, highly turbulent layer, the structure and dynamics of granulation, and the excitation of acoustic and gravity oscillations. We will discuss the thermodynamic structure, oscillations, and effects of rotation on the dynamics of the star across these layers.

Electron-beam-ion-source (EBIS) modeling progress at FAR-TECH, Inc

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

Kim, J. S., E-mail: kim@far-tech.com; Zhao, L., E-mail: kim@far-tech.com; Spencer, J. A., E-mail: kim@far-tech.com

FAR-TECH, Inc. has been developing a numerical modeling tool for Electron-Beam-Ion-Sources (EBISs). The tool consists of two codes. One is the Particle-Beam-Gun-Simulation (PBGUNS) code to simulate a steady state electron beam and the other is the EBIS-Particle-In-Cell (EBIS-PIC) code to simulate ion charge breeding with the electron beam. PBGUNS, a 2D (r,z) electron gun and ion source simulation code, has been extended for efficient modeling of EBISs and the work was presented previously. EBIS-PIC is a space charge self-consistent PIC code and is written to simulate charge breeding in an axisymmetric 2D (r,z) device allowing for full three-dimensional ion dynamics.more » This 2D code has been successfully benchmarked with Test-EBIS measurements at Brookhaven National Laboratory. For long timescale (< tens of ms) ion charge breeding, the 2D EBIS-PIC simulations take a long computational time making the simulation less practical. Most of the EBIS charge breeding, however, may be modeled in 1D (r) as the axial dependence of the ion dynamics may be ignored in the trap. Where 1D approximations are valid, simulations of charge breeding in an EBIS over long time scales become possible, using EBIS-PIC together with PBGUNS. Initial 1D results are presented. The significance of the magnetic field to ion dynamics, ion cooling effects due to collisions with neutral gas, and the role of Coulomb collisions are presented.« less

Investigation of dynamic SPECT measurements of the arterial input function in human subjects using simulation, phantom and human studies

NASA Astrophysics Data System (ADS)

Winant, Celeste D.; Aparici, Carina Mari; Zelnik, Yuval R.; Reutter, Bryan W.; Sitek, Arkadiusz; Bacharach, Stephen L.; Gullberg, Grant T.

2012-01-01

Computer simulations, a phantom study and a human study were performed to determine whether a slowly rotating single-photon computed emission tomography (SPECT) system could provide accurate arterial input functions for quantification of myocardial perfusion imaging using kinetic models. The errors induced by data inconsistency associated with imaging with slow camera rotation during tracer injection were evaluated with an approach called SPECT/P (dynamic SPECT from positron emission tomography (PET)) and SPECT/D (dynamic SPECT from database of SPECT phantom projections). SPECT/P simulated SPECT-like dynamic projections using reprojections of reconstructed dynamic 94Tc-methoxyisobutylisonitrile (94Tc-MIBI) PET images acquired in three human subjects (1 min infusion). This approach was used to evaluate the accuracy of estimating myocardial wash-in rate parameters K1 for rotation speeds providing 180° of projection data every 27 or 54 s. Blood input and myocardium tissue time-activity curves (TACs) were estimated using spatiotemporal splines. These were fit to a one-compartment perfusion model to obtain wash-in rate parameters K1. For the second method (SPECT/D), an anthropomorphic cardiac torso phantom was used to create real SPECT dynamic projection data of a tracer distribution derived from 94Tc-MIBI PET scans in the blood pool, myocardium, liver and background. This method introduced attenuation, collimation and scatter into the modeling of dynamic SPECT projections. Both approaches were used to evaluate the accuracy of estimating myocardial wash-in parameters for rotation speeds providing 180° of projection data every 27 and 54 s. Dynamic cardiac SPECT was also performed in a human subject at rest using a hybrid SPECT/CT scanner. Dynamic measurements of 99mTc-tetrofosmin in the myocardium were obtained using an infusion time of 2 min. Blood input, myocardium tissue and liver TACs were estimated using the same spatiotemporal splines. The spatiotemporal maximum-likelihood expectation-maximization (4D ML-EM) reconstructions gave more accurate reconstructions than did standard frame-by-frame static 3D ML-EM reconstructions. The SPECT/P results showed that 4D ML-EM reconstruction gave higher and more accurate estimates of K1 than did 3D ML-EM, yielding anywhere from a 44% underestimation to 24% overestimation for the three patients. The SPECT/D results showed that 4D ML-EM reconstruction gave an overestimation of 28% and 3D ML-EM gave an underestimation of 1% for K1. For the patient study the 4D ML-EM reconstruction provided continuous images as a function of time of the concentration in both ventricular cavities and myocardium during the 2 min infusion. It is demonstrated that a 2 min infusion with a two-headed SPECT system rotating 180° every 54 s can produce measurements of blood pool and myocardial TACs, though the SPECT simulation studies showed that one must sample at least every 30 s to capture a 1 min infusion input function.

Ballistic aggregation in systems of inelastic particles: Cluster growth, structure, and aging

NASA Astrophysics Data System (ADS)

Paul, Subhajit; Das, Subir K.

2017-07-01

We study far-from-equilibrium dynamics in models of freely cooling granular gas and ballistically aggregating compact clusters. For both the cases, from event-driven molecular dynamics simulations, we have presented detailed results on structure and dynamics in space dimensions d =1 and 2. Via appropriate analyses it has been confirmed that the ballistic aggregation mechanism applies in d =1 granular gases as well. Aging phenomena for this mechanism, in both the dimensions, have been studied via the two-time density autocorrelation function. This quantity is demonstrated to exhibit scaling property similar to that in the standard phase transition kinetics. The corresponding functional forms have been quantified and the outcomes have been discussed in connection with the structural properties. Our results on aging establish a more complete equivalence between the granular gas and the ballistic aggregation models in d =1 .

Revealing determinants of two-phase dynamics of P53 network under gamma irradiation based on a reduced 2D relaxation oscillator model.

PubMed

Demirkıran, Gökhan; Kalaycı Demir, Güleser; Güzeliş, Cüneyt

2018-02-01

This study proposes a two-dimensional (2D) oscillator model of p53 network, which is derived via reducing the multidimensional two-phase dynamics model into a model of ataxia telangiectasia mutated (ATM) and Wip1 variables, and studies the impact of p53-regulators on cell fate decision. First, the authors identify a 6D core oscillator module, then reduce this module into a 2D oscillator model while preserving the qualitative behaviours. The introduced 2D model is shown to be an excitable relaxation oscillator. This oscillator provides a mechanism that leads diverse modes underpinning cell fate, each corresponding to a cell state. To investigate the effects of p53 inhibitors and the intrinsic time delay of Wip1 on the characteristics of oscillations, they introduce also a delay differential equation version of the 2D oscillator. They observe that the suppression of p53 inhibitors decreases the amplitudes of p53 oscillation, though the suppression increases the sustained level of p53. They identify Wip1 and P53DINP1 as possible targets for cancer therapies considering their impact on the oscillator, supported by biological findings. They model some mutations as critical changes of the phase space characteristics. Possible cancer therapeutic strategies are then proposed for preventing these mutations' effects using the phase space approach.

3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors.

PubMed

Ding, Lina; Wang, Zhi-Zheng; Sun, Xu-Dong; Yang, Jing; Ma, Chao-Ya; Li, Wen; Liu, Hong-Min

2017-08-01

Recently, Histone Lysine Specific Demethylase 1 (LSD1) was regarded as a promising anticancer target for the novel drug discovery. And several small molecules as LSD1 inhibitors in different structures have been reported. In this work, we carried out a molecular modeling study on the 6-aryl-5-cyano-pyrimidine fragment LSD1 inhibitors using three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and molecular dynamics simulations. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were used to generate 3D-QSAR models. The results show that the best CoMFA model has q 2 =0.802, r 2 ncv =0.979, and the best CoMSIA model has q 2 =0.799, r 2 ncv =0.982. The electrostatic, hydrophobic and H-bond donor fields play important roles in the models. Molecular docking studies predict the binding mode and the interactions between the ligand and the receptor protein. Molecular dynamics simulations results reveal that the complex of the ligand and the receptor protein are stable at 300K. All the results can provide us more useful information for our further drug design. Copyright © 2017. Published by Elsevier Ltd.

Multiscale molecular dynamics/hydrodynamics implementation of two dimensional "Mercedes Benz" water model

NASA Astrophysics Data System (ADS)

Scukins, A.; Nerukh, D.; Pavlov, E.; Karabasov, S.; Markesteijn, A.

2015-09-01

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed.

Molecular docking, 3D QSAR and dynamics simulation studies of imidazo-pyrrolopyridines as janus kinase 1 (JAK 1) inhibitors.

PubMed

Itteboina, Ramesh; Ballu, Srilata; Sivan, Sree Kanth; Manga, Vijjulatha

2016-10-01

Janus kinase 1 (JAK 1) plays a critical role in initiating responses to cytokines by the JAK-signal transducer and activator of transcription (JAK-STAT). This controls survival, proliferation and differentiation of a variety of cells. Docking, 3D quantitative structure activity relationship (3D-QSAR) and molecular dynamics (MD) studies were performed on a series of Imidazo-pyrrolopyridine derivatives reported as JAK 1 inhibitors. QSAR model was generated using 30 molecules in the training set; developed model showed good statistical reliability, which is evident from r 2 ncv and r 2 loo values. The predictive ability of this model was determined using a test set of 13 molecules that gave acceptable predictive correlation (r 2 Pred ) values. Finally, molecular dynamics simulation was performed to validate docking results and MM/GBSA calculations. This facilitated us to compare binding free energies of cocrystal ligand and newly designed molecule R1. The good concordance between the docking results and CoMFA/CoMSIA contour maps afforded obliging clues for the rational modification of molecules to design more potent JAK 1 inhibitors. Copyright © 2016 Elsevier Ltd. All rights reserved.

Theory of the development of alternans in the heart during controlled diastolic interval pacing

NASA Astrophysics Data System (ADS)

Otani, Niels F.

2017-09-01

The beat-to-beat alternation in action potential durations (APDs) in the heart, called APD alternans, has been linked to the development of serious cardiac rhythm disorders, including ventricular tachycardia and fibrillation. The length of the period between action potentials, called the diastolic interval (DI), is a key dynamical variable in the standard theory of alternans development. Thus, methods that control the DI may be useful in preventing dangerous cardiac rhythms. In this study, we examine the dynamics of alternans during controlled-DI pacing using a series of single-cell and one-dimensional (1D) fiber models of alternans dynamics. We find that a model that combines a so-called memory model with a calcium cycling model can reasonably explain two key experimental results: the possibility of alternans during constant-DI pacing and the phase lag of APDs behind DIs during sinusoidal-DI pacing. We also find that these results can be replicated by incorporating the memory model into an amplitude equation description of a 1D fiber. The 1D fiber result is potentially concerning because it seems to suggest that constant-DI control of alternans can only be effective over only a limited region in space.

Development of 1D Liner Compression Code for IDL

NASA Astrophysics Data System (ADS)

Shimazu, Akihisa; Slough, John; Pancotti, Anthony

2015-11-01

A 1D liner compression code is developed to model liner implosion dynamics in the Inductively Driven Liner Experiment (IDL) where FRC plasmoid is compressed via inductively-driven metal liners. The driver circuit, magnetic field, joule heating, and liner dynamics calculations are performed at each time step in sequence to couple these effects in the code. To obtain more realistic magnetic field results for a given drive coil geometry, 2D and 3D effects are incorporated into the 1D field calculation through use of correction factor table lookup approach. Commercial low-frequency electromagnetic fields solver, ANSYS Maxwell 3D, is used to solve the magnetic field profile for static liner condition at various liner radius in order to derive correction factors for the 1D field calculation in the code. The liner dynamics results from the code is verified to be in good agreement with the results from commercial explicit dynamics solver, ANSYS Explicit Dynamics, and previous liner experiment. The developed code is used to optimize the capacitor bank and driver coil design for better energy transfer and coupling. FRC gain calculations are also performed using the liner compression data from the code for the conceptual design of the reactor sized system for fusion energy gains.

Emergent 1d Ising Behavior in AN Elementary Cellular Automaton Model

NASA Astrophysics Data System (ADS)

Kassebaum, Paul G.; Iannacchione, Germano S.

The fundamental nature of an evolving one-dimensional (1D) Ising model is investigated with an elementary cellular automaton (CA) simulation. The emergent CA simulation employs an ensemble of cells in one spatial dimension, each cell capable of two microstates interacting with simple nearest-neighbor rules and incorporating an external field. The behavior of the CA model provides insight into the dynamics of coupled two-state systems not expressible by exact analytical solutions. For instance, state progression graphs show the causal dynamics of a system through time in relation to the system's entropy. Unique graphical analysis techniques are introduced through difference patterns, diffusion patterns, and state progression graphs of the 1D ensemble visualizing the evolution. All analyses are consistent with the known behavior of the 1D Ising system. The CA simulation and new pattern recognition techniques are scalable (in both dimension, complexity, and size) and have many potential applications such as complex design of materials, control of agent systems, and evolutionary mechanism design.

Photoexcitations in a 1D manganite model: From quasiclassical light absorption to quasiparticle relaxations

NASA Astrophysics Data System (ADS)

Köhler, T.; Schumann, O.; Biebl, F.; Kramer, S.; Kehrein, S.; Manmana, S.; Rajpurohit, S.; Sotoudeh, M.; Blöchl, P.

We investigate 1D correlated systems following a photoexcitation by combining ab-initio methods, time-dependent matrix product state (MPS) approaches, analytical insights from linearized quantum Boltzmann equations (LBE), and molecular dynamics (MD) simulations to describe the dynamics on different time scales ranging from femto- up to nanoseconds. This is done for manganite systems in the material class Pr1-xCaxMnO3. We derive 1D ab-initio model Hamiltonians for which we compute the ground states at different values of the doping using MD simulations. At half doping, we obtain a magnetic microstructure of alternating dimers from which we derive a 1D Hubbard-type model. The dynamics is analyzed concerning the formation and lifetime of such quasiparticles via a LBE. We find that the magnetic microstructure strongly enhances the lifetime of the excitations. In this way, our work constitutes a first step to building a unifying theoretical framework for the description of photoexcitations in strongly correlated materials over a wide range of time scales, capable of making predictions for ongoing experiments investigating pump-probe situations and unconventional photovoltaics. Financial support from the Deutsche Forschungsgemeinschaft (DFG) through SFB/CRC1073 (Projects B03 and C03) is gratefully acknowledged.

Chiral Dark Sector

NASA Astrophysics Data System (ADS)

Co, Raymond T.; Harigaya, Keisuke; Nomura, Yasunori

2017-03-01

We present a simple and natural dark sector model in which dark matter particles arise as composite states of hidden strong dynamics and their stability is ensured by accidental symmetries. The model has only a few free parameters. In particular, the gauge symmetry of the model forbids the masses of dark quarks, and the confinement scale of the dynamics provides the unique mass scale of the model. The gauge group contains an Abelian symmetry U (1 )D , which couples the dark and standard model sectors through kinetic mixing. This model, despite its simple structure, has rich and distinctive phenomenology. In the case where the dark pion becomes massive due to U (1 )D quantum corrections, direct and indirect detection experiments can probe thermal relic dark matter which is generically a mixture of the dark pion and the dark baryon, and the Large Hadron Collider can discover the U (1 )D gauge boson. Alternatively, if the dark pion stays light due to a specific U (1 )D charge assignment of the dark quarks, then the dark pion constitutes dark radiation. The signal of this radiation is highly correlated with that of dark baryons in dark matter direct detection.

Chiral Dark Sector.

PubMed

Co, Raymond T; Harigaya, Keisuke; Nomura, Yasunori

2017-03-10

We present a simple and natural dark sector model in which dark matter particles arise as composite states of hidden strong dynamics and their stability is ensured by accidental symmetries. The model has only a few free parameters. In particular, the gauge symmetry of the model forbids the masses of dark quarks, and the confinement scale of the dynamics provides the unique mass scale of the model. The gauge group contains an Abelian symmetry U(1)_{D}, which couples the dark and standard model sectors through kinetic mixing. This model, despite its simple structure, has rich and distinctive phenomenology. In the case where the dark pion becomes massive due to U(1)_{D} quantum corrections, direct and indirect detection experiments can probe thermal relic dark matter which is generically a mixture of the dark pion and the dark baryon, and the Large Hadron Collider can discover the U(1)_{D} gauge boson. Alternatively, if the dark pion stays light due to a specific U(1)_{D} charge assignment of the dark quarks, then the dark pion constitutes dark radiation. The signal of this radiation is highly correlated with that of dark baryons in dark matter direct detection.

Atmospheric chemistry and transport modeling in the outer solar system

NASA Astrophysics Data System (ADS)

Lee, Yuan-Tai (Anthony)

2001-11-01

This thesis consists of 1-D and 2-D photochemical- dynamical modeling in the upper atmospheres of outer planets. For 1-D modeling, a unified hydrocarbon photochemical model has been studied in Jupiter, Saturn, Uranus, Neptune, and Titan, by comparing with the Voyager observations, and the recent measurements of methyl radicals by ISO in Saturn and Neptune. The CH3 observation implies a kinetically sensitive test to the measured and estimated hydrocarbon rate constants at low temperatures. We identify the key reactions that control the concentrations of CH3 in the model, such as the three-body recombination reaction, CH3 + CH3 + M --> C 2H6 + M, and the recycling reaction H + CH3 + M --> CH4 + M. The results show reasonable agreement with ISO values. In Chapter 4, the detection of PH3 in the lower stratosphere and upper troposphere of Jupiter has provided a photochemical- dynamical coupling model to derive the eddy diffusion coefficient in the upper troposphere of Jupiter. Using a two-layers photochemical model with updated photodissociation cross-sections and chemical rate constants for NH3 and PH 3, we find that the upper tropospheric eddy diffusion coefficient <10 5 cm2 sec-1, and the deeper tropospheric value >106 cm2 sec-1, are required to match the derived PH3 vertical profile by the observation. The best-fit functional form derivation of eddy diffusion coefficient in the upper troposphere of Jupiter above 400 mbar is K = 2.0 × 104 (n/2.2 × 1019)-0.5 cm 2 sec-1. On the other hand, Chapter 5 demonstrates a dynamical-only 2-D model of C2H6 providing a complete test for the current 2-D transport models in Jovian lower stratosphere and upper troposphere (270 to 0.1 mbar pressure levels). Different combinations of residual advection, horizontal eddy dispersion, and vertical eddy mixing are examined at different latitudes.

The dynamic compressive behavior and constitutive modeling of D1 railway wheel steel over a wide range of strain rates and temperatures

NASA Astrophysics Data System (ADS)

Jing, Lin; Su, Xingya; Zhao, Longmao

The dynamic compressive behavior of D1 railway wheel steel at high strain rates was investigated using a split Hopkinson pressure bar (SHPB) apparatus. Three types of specimens, which were derived from the different positions (i.e., the rim, web and hub) of a railway wheel, were tested over a wide range of strain rates from 10-3 s-1 to 2.4 × 103 s-1 and temperatures from 213 K to 973 K. Influences of the strain rate and temperature on flow stress were discussed, and rate- and temperature-dependent constitutive relationships were assessed by the Cowper-Symonds model, Johnson-Cook model and a physically-based model, respectively. The experimental results show that the compressive true stress versus true strain response of D1 wheel steel is strain rate-dependent, and the strain hardening rate during the plastic flow stage decreases with the elevation of strain rate. Besides, the D1 wheel steel displays obvious temperature-dependence, and the third-type strain aging (3rd SA) is occurred at the temperature region of 673-973 K at a strain rate of ∼1500 s-1. Comparisons of experimental results with theoretical predictions indicate that the physically-based model has a better prediction capability for the 3rd SA characteristic of the tested D1 wheel steel.

Dynamics of Coupled Electron-Boson Systems with the Multiple Davydov D1 Ansatz and the Generalized Coherent State.

PubMed

Chen, Lipeng; Borrelli, Raffaele; Zhao, Yang

2017-11-22

The dynamics of a coupled electron-boson system is investigated by employing a multitude of the Davydov D 1 trial states, also known as the multi-D 1 Ansatz, and a second trial state based on a superposition of the time-dependent generalized coherent state (GCS Ansatz). The two Ansätze are applied to study population dynamics in the spin-boson model and the Holstein molecular crystal model, and a detailed comparison with numerically exact results obtained by the (multilayer) multiconfiguration time-dependent Hartree method and the hierarchy equations of motion approach is drawn. It is found that the two methodologies proposed here have significantly improved over that with the single D 1 Ansatz, yielding quantitatively accurate results even in the critical cases of large energy biases and large transfer integrals. The two methodologies provide new effective tools for accurate, efficient simulation of many-body quantum dynamics thanks to a relatively small number of parameters which characterize the electron-nuclear wave functions. The wave-function-based approaches are capable of tracking explicitly detailed bosonic dynamics, which is absent by construct in approaches based on the reduced density matrix. The efficiency and flexibility of our methods are also advantages as compared with numerically exact approaches such as QUAPI and HEOM, especially at low temperatures and in the strong coupling regime.

Dynamically Consistent Shallow-Atmosphere Equations with a Complete Coriolis force

NASA Astrophysics Data System (ADS)

Tort, Marine; Dubos, Thomas; Bouchut, François; Zeitlin, Vladimir

2014-05-01

Dynamically Consistent Shallow-Atmosphere Equations with a Complete Coriolis force Marine Tort1, Thomas Dubos1, François Bouchut2 & Vladimir Zeitlin1,3 1 Laboratoire of Dynamical Meteorology, Univ. P. and M. Curie, Ecole Normale Supérieure, and Ecole Polytechnique, FRANCE 2 Université Paris-Est, Laboratoire d'Analyse et de Mathématiques Appliquées, FRANCE 3 Institut Universitaire de France Atmospheric and oceanic motion are usually modeled within the shallow-fluid approximation, which simplifies the 3D spherical geometry. For dynamical consistency, i.e. to ensure conservation laws for potential vorticity, energy and angular momentum, the horizontal component of the Coriolis force is neglected. Here new equation sets combining consistently a simplified shallow-fluid geometry with a complete Coriolis force is presented. The derivation invokes Hamilton's principle of least action with an approximate Lagrangian capturing the small increase with height of the solid-body entrainment velocity due to planetary rotation. A three-dimensional compressible model and a one-layer shallow-water model are obtained. The latter extends previous work done on the f-plane and β-plane. Preliminary numerical results confirm the accuracy of the 3D model within the range of parameters for which the equations are relevant. These new models could be useful to incorporate a full Coriolis force into existing numerical models and to disentangle the effects of the shallow-atmosphere approximation from those of the traditional approximation. Related papers: Tort M., Dubos T., Bouchut F. and Zeitlin V. Consistent shallow-water equations on the rotating sphere with complete Coriolis force and topography. J. Fluid Mech. (under revisions) Tort M. and Dubos T. Dynamically consistent shallow-atmosphere equations with a complete Coriolis force. Q.J.R. Meteorol. Soc. (DOI: 10.1002/qj.2274)

Swimming attenuates d-galactose-induced brain aging via suppressing miR-34a-mediated autophagy impairment and abnormal mitochondrial dynamics.

PubMed

Kou, Xianjuan; Li, Jie; Liu, Xingran; Chang, Jingru; Zhao, Qingxia; Jia, Shaohui; Fan, Jingjing; Chen, Ning

2017-06-01

microRNAs (miRNAs) have been reported to be involved in many neurodegenerative diseases. To explore the regulatory role of miR-34a in aging-related diseases such as Alzheimer's disease (AD) during exercise intervention, we constructed a rat model with d-galactose (d-gal)-induced oxidative stress and cognitive impairment coupled with dysfunctional autophagy and abnormal mitochondrial dynamics, determined the mitigation of cognitive impairment of d-gal-induced aging rats during swimming intervention, and evaluated miR-34a-mediated functional status of autophagy and abnormal mitochondrial dynamics. Meanwhile, whether the upregulation of miR-34a can lead to dysfunctional autophagy and abnormal mitochondrial dynamics was confirmed in human SH-SY5Y cells with silenced miR-34a by the transfection of a miR-34a inhibitor. Results indicated that swimming intervention could significantly attenuate cognitive impairment, prevent the upregulation of miR-34a, mitigate the dysfunctional autophagy, and inhibit the increase of dynamin-related protein 1 (DRP1) in d-gal-induced aging model rats. In contrast, the miR-34a inhibitor in cell model not only attenuated D-gal-induced the impairment of autophagy but also decreased the expression of DRP1 and mitofusin 2 (MFN2). Therefore, swimming training can delay brain aging of d-gal-induced aging rats through attenuating the impairment of miR-34a-mediated autophagy and abnormal mitochondrial dynamics, and miR-34a could be the novel therapeutic target for aging-related diseases such as AD. NEW & NOTEWORTHY In the present study, we have found that the upregulation of miR-34a is the hallmark of aging or aging-related diseases, which can result in dysfunctional autophagy and abnormal mitochondrial dynamics. In contrast, swimming intervention can delay the aging process by rescuing the impaired functional status of autophagy and abnormal mitochondrial dynamics via the suppression of miR-34a. Copyright © 2017 the American Physiological Society.

The Dynamics of the Human Infant Gut Microbiome in Development and in Progression towards Type 1 Diabetes

PubMed Central

Kostic, Aleksandar D.; Gevers, Dirk; Siljander, Heli; Vatanen, Tommi; Hyötyläinen, Tuulia; Hämäläinen, Anu-Maaria; Peet, Aleksandr; Tillmann, Vallo; Pöhö, Päivi; Mattila, Ismo; Lähdesmäki, Harri; Franzosa, Eric A.; Vaarala, Outi; de Goffau, Marcus; Harmsen, Hermie; Ilonen, Jorma; Virtanen, Suvi M.; Clish, Clary B.; Orešič, Matej; Huttenhower, Curtis; Knip, Mikael

2015-01-01

SUMMARY Colonization of the fetal and infant gut microbiome results in dynamic changes in diversity, which can impact disease susceptibility. To examine the relationship between human gut microbiome dynamics throughout infancy and type 1 diabetes (T1D), we examined a cohort of 33 infants genetically predisposed to T1D. Modeling trajectories of microbial abundances through infancy revealed a subset of microbial relationships shared across most subjects. Although strain composition of a given species was highly variable between individuals, it was stable within individuals throughout infancy. Metabolic composition and metabolic pathway abundance remained constant across time. A marked drop in alpha-diversity was observed in T1D progressors in the time-window between seroconversion and T1D diagnosis, accompanied by spikes in inflammation-favoring organisms, gene functions, and serum and stool metabolites. This work identifies trends in the development of the human infant gut microbiome along with specific alterations that precede T1D onset and distinguish T1D progressors from non-progressors. PMID:25662751

Inertia-dependent dynamics of three-dimensional vesicles and red blood cells in shear flow.

PubMed

Luo, Zheng Yuan; Wang, Shu Qi; He, Long; Xu, Feng; Bai, Bo Feng

2013-10-28

A three-dimensional (3D) simulation study of the effect of inertia on the dynamics of vesicles and red blood cells (RBCs) has not been reported. Here, we developed a 3D model based on the front tracking method to investigate how inertia affects the dynamics of spherical/non-spherical vesicles and biconcave-shaped RBCs with the Reynolds number ranging from 0.1 to 10. The results showed that inertia induced non-spherical vesicles transitioned from tumbling to swinging, which was not observed in previous 2D models. The critical viscosity ratio of inner/outer fluids for the tumbling–swinging transition remarkably increased with an increasing Reynolds number. The deformation of vesicles was greatly enhanced by inertia, and the frequency of tumbling and tank-treading was significantly decreased by inertia. We also found that RBCs can transit from tumbling to steady tank-treading through the swinging regime when the Reynolds number increased from 0.1 to 10. These results indicate that inertia needs to be considered at moderate Reynolds number (Re ~ 1) in the study of blood flow in the human body and the flow of deformable particle suspension in inertial microfluidic devices. The developed 3D model provided new insights into the dynamics of RBCs under shear flow, thus holding great potential to better understand blood flow behaviors under normal/disease conditions.

A steady state pressure drop model for screen channel liquid acquisition devices

NASA Astrophysics Data System (ADS)

Hartwig, J. W.; Darr, S. R.; McQuillen, J. B.; Rame, E.; Chato, D. J.

2014-11-01

This paper presents the derivation of a simplified one dimensional (1D) steady state pressure drop model for flow through a porous liquid acquisition device (LAD) inside a cryogenic propellant tank. Experimental data is also presented from cryogenic LAD tests in liquid hydrogen (LH2) and liquid oxygen (LOX) to compare against the simplified model and to validate the model at cryogenic temperatures. The purpose of the experiments was to identify the various pressure drop contributions in the analytical model which govern LAD channel behavior during dynamic, steady state outflow. LH2 pipe flow of LAD screen samples measured the second order flow-through-screen (FTS) pressure drop, horizontal LOX LAD outflow tests determined the relative magnitude of the third order frictional and dynamic losses within the channel, while LH2 inverted vertical outflow tests determined the magnitude of the first order hydrostatic pressure loss and validity of the full 1D model. When compared to room temperature predictions, the FTS pressure drop is shown to be temperature dependent, with a significant increase in flow resistance at LH2 temperatures. Model predictions of frictional and dynamic losses down the channel compare qualitatively with LOX LADs data. Meanwhile, the 1D model predicted breakdown points track the trends in the LH2 inverted outflow experimental results, with discrepancies being due to a non-uniform injection velocity across the LAD screen not accounted for in the model.

Dynamical Localization for Discrete Anderson Dirac Operators

NASA Astrophysics Data System (ADS)

Prado, Roberto A.; de Oliveira, César R.; Carvalho, Silas L.

2017-04-01

We establish dynamical localization for random Dirac operators on the d-dimensional lattice, with d\\in { 1, 2, 3} , in the three usual regimes: large disorder, band edge and 1D. These operators are discrete versions of the continuous Dirac operators and consist in the sum of a discrete free Dirac operator with a random potential. The potential is a diagonal matrix formed by different scalar potentials, which are sequences of independent and identically distributed random variables according to an absolutely continuous probability measure with bounded density and of compact support. We prove the exponential decay of fractional moments of the Green function for such models in each of the above regimes, i.e., (j) throughout the spectrum at larger disorder, (jj) for energies near the band edges at arbitrary disorder and (jjj) in dimension one, for all energies in the spectrum and arbitrary disorder. Dynamical localization in theses regimes follows from the fractional moments method. The result in the one-dimensional regime contrast with one that was previously obtained for 1D Dirac model with Bernoulli potential.

Using logic programming for modeling the one-carbon metabolism network to study the impact of folate deficiency on methylation processes.

PubMed

Gnimpieba, Etienne Z; Eveillard, Damien; Guéant, Jean-Louis; Chango, Abalo

2011-08-01

Dynamical modeling is an accurate tool for describing the dynamic regulation of one-carbon metabolism (1CM) with emphasis on the alteration of DNA methylation and/or dUMP methylation into dTMP. Using logic programming we present a comprehensive and adaptative mathematical model to study the impact of folate deficiency, including folate transport and enzymes activities. 5-Methyltetrahydrofolate (5mTHF) uptake and DNA and dUMP methylation were studied by simulating nutritional 5mTHF deficiency and methylenetetrahydrofolate reductase (MTHFR) gene defects. Both conditions had distinct effects on 1CM metabolite synthesis. Simulating severe 5mTHF deficiency (25% of normal levels) modulated 11 metabolites. However, simulating a severe decrease in MTHFR activity (25% of normal activity) modulated another set of metabolites. Two oscillations of varying amplitude were observed at the steady state for DNA methylation with severe 5mTHF deficiency, and the dUMP/dTMP ratio reached a steady state after 2 h, compared to 2.5 h for 100% 5mTHF. MTHFR activity with 25% of V(max) resulted in an increased methylated DNA pool after half an hour. We observed a deviation earlier in the profile compared to 50% and 100% V(max). For dUMP methylation, the highest level was observed with 25%, suggesting a low rate of dUMP methylation into dTMP with 25% of MTHFR activity. In conclusion, using logic programming we were able to construct the 1CM for analyzing the dynamic system behavior. This model may be used to refine biological interpretations of data or as a tool that can provide new hypotheses for pathogenesis.

Generalized five-dimensional dynamic and spectral factor analysis

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

El Fakhri, Georges; Sitek, Arkadiusz; Zimmerman, Robert E.

2006-04-15

We have generalized the spectral factor analysis and the factor analysis of dynamic sequences (FADS) in SPECT imaging to a five-dimensional general factor analysis model (5D-GFA), where the five dimensions are the three spatial dimensions, photon energy, and time. The generalized model yields a significant advantage in terms of the ratio of the number of equations to that of unknowns in the factor analysis problem in dynamic SPECT studies. We solved the 5D model using a least-squares approach. In addition to the traditional non-negativity constraints, we constrained the solution using a priori knowledge of both time and energy, assuming thatmore » primary factors (spectra) are Gaussian-shaped with full-width at half-maximum equal to gamma camera energy resolution. 5D-GFA was validated in a simultaneous pre-/post-synaptic dual isotope dynamic phantom study where {sup 99m}Tc and {sup 123}I activities were used to model early Parkinson disease studies. 5D-GFA was also applied to simultaneous perfusion/dopamine transporter (DAT) dynamic SPECT in rhesus monkeys. In the striatal phantom, 5D-GFA yielded significantly more accurate and precise estimates of both primary {sup 99m}Tc (bias=6.4%{+-}4.3%) and {sup 123}I (-1.7%{+-}6.9%) time activity curves (TAC) compared to conventional FADS (biases=15.5%{+-}10.6% in {sup 99m}Tc and 8.3%{+-}12.7% in {sup 123}I, p<0.05). Our technique was also validated in two primate dynamic dual isotope perfusion/DAT transporter studies. Biases of {sup 99m}Tc-HMPAO and {sup 123}I-DAT activity estimates with respect to estimates obtained in the presence of only one radionuclide (sequential imaging) were significantly lower with 5D-GFA (9.4%{+-}4.3% for {sup 99m}Tc-HMPAO and 8.7%{+-}4.1% for {sup 123}I-DAT) compared to biases greater than 15% for volumes of interest (VOI) over the reconstructed volumes (p<0.05). 5D-GFA is a novel and promising approach in dynamic SPECT imaging that can also be used in other modalities. It allows accurate and precise dynamic analysis while compensating for Compton scatter and cross-talk.« less

Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers.

PubMed

Zhang, Kai; Meng, Dong; Müller-Plathe, Florian; Kumar, Sanat K

2018-01-17

Membrane separations of gas mixtures strive to maximize the permeability of a desired species while keeping out undesired ones. Permeability vs. selectivity data from many polymer membranes for a given gas pair with diameters d A and d B are typically collected in a "Robeson plot"', and are bound from above by a line with a slope λ = (d B /d A ) 2 - 1. A microscopic understanding of this relationship, especially λ, is still missing. We perform molecular dynamics simulations of penetrant diffusion using three different coarse-grained polymer models over a wide range of penetrant sizes, temperatures, and monomer densities. The empirically relevant λ = (d B /d A ) 2 - 1 is only found for polymers that are either supercooled liquids with caged segmental dynamics or glasses and when the penetrant size is approximately half the Kuhn length of the chains, for which the penetrant diffusion is an activated process.

Power-law expansion of the Universe from the bosonic Lorentzian type IIB matrix model

NASA Astrophysics Data System (ADS)

Ito, Yuta; Nishimura, Jun; Tsuchiya, Asato

2015-11-01

Recent studies on the Lorentzian version of the type IIB matrix model show that (3+1)D expanding universe emerges dynamically from (9+1)D space-time predicted by superstring theory. Here we study a bosonic matrix model obtained by omitting the fermionic matrices. With the adopted simplification and the usage of a large-scale parallel computer, we are able to perform Monte Carlo calculations with matrix size up to N = 512, which is twenty times larger than that used previously for the studies of the original model. When the matrix size is larger than some critical value N c ≃ 110, we find that (3+1)D expanding universe emerges dynamically with a clear large- N scaling property. Furthermore, the observed increase of the spatial extent with time t at sufficiently late times is consistent with a power-law behavior t 1/2, which is reminiscent of the expanding behavior of the Friedmann-Robertson-Walker universe in the radiation dominated era. We discuss possible implications of this result on the original supersymmetric model including fermionic matrices.

Multicore runup simulation by under water avalanche using two-layer 1D shallow water equations

NASA Astrophysics Data System (ADS)

Bagustara, B. A. R. H.; Simanjuntak, C. A.; Gunawan, P. H.

2018-03-01

The increasing of layers in shallow water equations (SWE) produces more dynamic model than the one-layer SWE model. The two-layer 1D SWE model has different density for each layer. This model becomes more dynamic and natural, for instance in the ocean, the density of water will decreasing from the bottom to the surface. Here, the source-centered hydro-static reconstruction (SCHR) numerical scheme will be used to approximate the solution of two-layer 1D SWE model, since this scheme is proved to satisfy the mathematical properties for shallow water equation. Additionally in this paper, the algorithm of SCHR is adapted to the multicore architecture. The simulation of runup by under water avalanche is elaborated here. The results show that the runup is depend on the ratio of density of each layers. Moreover by using grid sizes Nx = 8000, the speedup and efficiency by 2 threads are obtained 1.74779 times and 87.3896 % respectively. Nevertheless, by 4 threads the speedup and efficiency are obtained 2.93132 times and 73.2830 % respectively by similar number of grid sizes Nx = 8000.

In Silico Exploration of 1,7-Diazacarbazole Analogs as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and Molecular Dynamics Simulations.

PubMed

Gao, Xiaodong; Han, Liping; Ren, Yujie

2016-05-05

Checkpoint kinase 1 (Chk1) is an important serine/threonine kinase with a self-protection function. The combination of Chk1 inhibitors and anti-cancer drugs can enhance the selectivity of tumor therapy. In this work, a set of 1,7-diazacarbazole analogs were identified as potent Chk1 inhibitors through a series of computer-aided drug design processes, including three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling, molecular docking, and molecular dynamics simulations. The optimal QSAR models showed significant cross-validated correlation q² values (0.531, 0.726), fitted correlation r² coefficients (higher than 0.90), and standard error of prediction (less than 0.250). These results suggested that the developed models possess good predictive ability. Moreover, molecular docking and molecular dynamics simulations were applied to highlight the important interactions between the ligand and the Chk1 receptor protein. This study shows that hydrogen bonding and electrostatic forces are key interactions that confer bioactivity.

Technique development of 3D dynamic CS-EPSI for hyperpolarized 13 C pyruvate MR molecular imaging of human prostate cancer.

PubMed

Chen, Hsin-Yu; Larson, Peder E Z; Gordon, Jeremy W; Bok, Robert A; Ferrone, Marcus; van Criekinge, Mark; Carvajal, Lucas; Cao, Peng; Pauly, John M; Kerr, Adam B; Park, Ilwoo; Slater, James B; Nelson, Sarah J; Munster, Pamela N; Aggarwal, Rahul; Kurhanewicz, John; Vigneron, Daniel B

2018-03-25

The purpose of this study was to develop a new 3D dynamic carbon-13 compressed sensing echoplanar spectroscopic imaging (EPSI) MR sequence and test it in phantoms, animal models, and then in prostate cancer patients to image the metabolic conversion of hyperpolarized [1- 13 C]pyruvate to [1- 13 C]lactate with whole gland coverage at high spatial and temporal resolution. A 3D dynamic compressed sensing (CS)-EPSI sequence with spectral-spatial excitation was designed to meet the required spatial coverage, time and spatial resolution, and RF limitations of the 3T MR scanner for its clinical translation for prostate cancer patient imaging. After phantom testing, animal studies were performed in rats and transgenic mice with prostate cancers. For patient studies, a GE SPINlab polarizer (GE Healthcare, Waukesha, WI) was used to produce hyperpolarized sterile GMP [1- 13 C]pyruvate. 3D dynamic 13 C CS-EPSI data were acquired starting 5 s after injection throughout the gland with a spatial resolution of 0.5 cm 3 , 18 time frames, 2-s temporal resolution, and 36 s total acquisition time. Through preclinical testing, the 3D CS-EPSI sequence developed in this project was shown to provide the desired spectral, temporal, and spatial 5D HP 13 C MR data. In human studies, the 3D dynamic HP CS-EPSI approach provided first-ever simultaneously volumetric and dynamic images of the LDH-catalyzed conversion of [1- 13 C]pyruvate to [1- 13 C]lactate in a biopsy-proven prostate cancer patient with full gland coverage. The results demonstrate the feasibility to characterize prostate cancer metabolism in animals, and now patients using this new 3D dynamic HP MR technique to measure k PL , the kinetic rate constant of [1- 13 C]pyruvate to [1- 13 C]lactate conversion. © 2018 International Society for Magnetic Resonance in Medicine.

Multiple templates-based homology modeling enhances structure quality of AT1 receptor: validation by molecular dynamics and antagonist docking.

PubMed

Sokkar, Pandian; Mohandass, Shylajanaciyar; Ramachandran, Murugesan

2011-07-01

We present a comparative account on 3D-structures of human type-1 receptor (AT1) for angiotensin II (AngII), modeled using three different methodologies. AngII activates a wide spectrum of signaling responses via the AT1 receptor that mediates physiological control of blood pressure and diverse pathological actions in cardiovascular, renal, and other cell types. Availability of 3D-model of AT1 receptor would significantly enhance the development of new drugs for cardiovascular diseases. However, templates of AT1 receptor with low sequence similarity increase the complexity in straightforward homology modeling, and hence there is a need to evaluate different modeling methodologies in order to use the models for sensitive applications such as rational drug design. Three models were generated for AT1 receptor by, (1) homology modeling with bovine rhodopsin as template, (2) homology modeling with multiple templates and (3) threading using I-TASSER web server. Molecular dynamics (MD) simulation (15 ns) of models in explicit membrane-water system, Ramachandran plot analysis and molecular docking with antagonists led to the conclusion that multiple template-based homology modeling outweighs other methodologies for AT1 modeling.

DoD Modeling and Simulation (M&S) Glossary

DTIC Science & Technology

1998-01-01

modeling and simulation. It is the group responsible for establishing the need for the ...logical data grouping (in the logical data model ) to which it belongs. (DoD Publication 8320.1-M-l and NBS Pub 500-149, (references (q) and (u)) 399...Department of the Navy Modeling and Simulation Technical Support Group Demonstration of Dynamic Object Oriented Requirements System Disk

Estimation of skeletal movement of human locomotion from body surface shapes using dynamic spatial video camera (DSVC) and 4D human model.

PubMed

Saito, Toshikuni; Suzuki, Naoki; Hattori, Asaki; Suzuki, Shigeyuki; Hayashibe, Mitsuhiro; Otake, Yoshito

2006-01-01

We have been developing a DSVC (Dynamic Spatial Video Camera) system to measure and observe human locomotion quantitatively and freely. A 4D (four-dimensional) human model with detailed skeletal structure, joint, muscle, and motor functionality has been built. The purpose of our research was to estimate skeletal movements from body surface shapes using DSVC and the 4D human model. For this purpose, we constructed a body surface model of a subject and resized the standard 4D human model to match with geometrical features of the subject's body surface model. Software that integrates the DSVC system and the 4D human model, and allows dynamic skeletal state analysis from body surface movement data was also developed. We practically applied the developed system in dynamic skeletal state analysis of a lower limb in motion and were able to visualize the motion using geometrically resized standard 4D human model.

Chaos in a dynamic model of traffic flows in an origin-destination network.

PubMed

Zhang, Xiaoyan; Jarrett, David F.

1998-06-01

In this paper we investigate the dynamic behavior of road traffic flows in an area represented by an origin-destination (O-D) network. Probably the most widely used model for estimating the distribution of O-D flows is the gravity model, [J. de D. Ortuzar and L. G. Willumsen, Modelling Transport (Wiley, New York, 1990)] which originated from an analogy with Newton's gravitational law. The conventional gravity model, however, is static. The investigation in this paper is based on a dynamic version of the gravity model proposed by Dendrinos and Sonis by modifying the conventional gravity model [D. S. Dendrinos and M. Sonis, Chaos and Social-Spatial Dynamics (Springer-Verlag, Berlin, 1990)]. The dynamic model describes the variations of O-D flows over discrete-time periods, such as each day, each week, and so on. It is shown that when the dimension of the system is one or two, the O-D flow pattern either approaches an equilibrium or oscillates. When the dimension is higher, the behavior found in the model includes equilibria, oscillations, periodic doubling, and chaos. Chaotic attractors are characterized by (positive) Liapunov exponents and fractal dimensions.(c) 1998 American Institute of Physics.

Drop formation, pinch-off dynamics and liquid transfer of simple and complex fluids

NASA Astrophysics Data System (ADS)

Dinic, Jelena; Sharma, Vivek

Liquid transfer and drop formation processes underlying jetting, spraying, coating, and printing - inkjet, screen, roller-coating, gravure, nanoimprint hot embossing, 3D - often involve formation of unstable columnar necks. Capillary-driven thinning of such necks and their pinchoff dynamics are determined by a complex interplay of inertial, viscous and capillary stresses for simple, Newtonian fluids. Micro-structural changes in response to extensional flow field that arises within the thinning neck give rise to additional viscoelastic stresses in complex, non- Newtonian fluids. Using FLOW-3D, we simulate flows realized in prototypical geometries (dripping and liquid bridge stretched between two parallel plates) used for studying pinch-off dynamics and influence of microstructure and viscoelasticity. In contrast with often-used 1D or 2D models, FLOW-3D allows a robust evaluation of the magnitude of the underlying stresses and extensional flow field (both uniformity and magnitude). We find that the simulated radius evolution profiles match the pinch-off dynamics that are experimentally-observed and theoretically-predicted for model Newtonian fluids and complex fluids.

Analysis of dynamics and fit of diving suits

NASA Astrophysics Data System (ADS)

Mahnic Naglic, M.; Petrak, S.; Gersak, J.; Rolich, T.

2017-10-01

Paper presents research on dynamical behaviour and fit analysis of customised diving suits. Diving suits models are developed using the 3D flattening method, which enables the construction of a garment model directly on the 3D computer body model and separation of discrete 3D surfaces as well as transformation into 2D cutting parts. 3D body scanning of male and female test subjects was performed with the purpose of body measurements analysis in static and dynamic postures and processed body models were used for construction and simulation of diving suits prototypes. All necessary parameters, for 3D simulation were applied on obtained cutting parts, as well as parameters values for mechanical properties of neoprene material. Developed computer diving suits prototypes were used for stretch analysis on areas relevant for body dimensional changes according to dynamic anthropometrics. Garment pressures against the body in static and dynamic conditions was also analysed. Garments patterns for which the computer prototype verification was conducted were used for real prototype production. Real prototypes were also used for stretch and pressure analysis in static and dynamic conditions. Based on the obtained results, correlation analysis between body changes in dynamic positions and dynamic stress, determined on computer and real prototypes, was performed.

Portable Dynamic Pressure Calibrator

NASA Technical Reports Server (NTRS)

Wright, Morgan S.; Maynard, Everett (Technical Monitor)

1996-01-01

A portable, dynamic pressure calibrator was fabricated for use on wind tunnel models at NASA-Ames Research Center. The calibrator generates sine wave pressures at levels up to 1 PSIG P-P(168dB) at frequencies from 10Hz to 6KHz and .5 PSIG P.P (162dB) at frequencies from 6KHz to 20KHz. The calibrator consists of two units connected by a single cable. The handheld unit contains a pressure transducer, speaker, and deadman switch. This unit allows application of dynamic pressure to transducers/ports on installed wind tunnel models. The base unit contains all of power supplies, controls and displays. This unit allows amplitude and frequency to be set and verified at a safe location off of the model.

Dynamic three-dimensional model of the coronary circulation

NASA Astrophysics Data System (ADS)

Lehmann, Glen; Gobbi, David G.; Dick, Alexander J.; Starreveld, Yves P.; Quantz, M.; Holdsworth, David W.; Drangova, Maria

2001-05-01

A realistic numerical three-dimensional (3D) model of the dynamics of human coronary arteries has been developed. High- resolution 3D images of the coronary arteries of an excised human heart were obtained using a C-arm based computed tomography (CT) system. Cine bi-plane coronary angiograms were then acquired from a patient with similar coronary anatomy. These angiograms were used to determine the vessel motion, which was applied to the static 3D coronary tree. Corresponding arterial bifurcations were identified in the 3D CT image and in the 2D angiograms. The 3D positions of the angiographic landmarks, which were known throughout the cardiac cycle, were used to warp the 3D image via a non-linear thin-plate spline algorithm. The result was a set or 30 dynamic volumetric images sampling a complete cardiac cycle. To the best of our knowledge, the model presented here is the first dynamic 3D model that provides a true representation of both the geometry and motion of a human coronary artery tree. In the future, similar models can be generated to represent different coronary anatomy and motion. Such models are expected to become an invaluable tool during the development of dynamic imaging techniques such as MRI, multi-slice CT and 3D angiography.

Development of a hybrid 3-D hydrological model to simulate hillslopes and the regional unconfined aquifer system in Earth system models

NASA Astrophysics Data System (ADS)

Hazenberg, P.; Broxton, P. D.; Brunke, M.; Gochis, D.; Niu, G. Y.; Pelletier, J. D.; Troch, P. A. A.; Zeng, X.

2015-12-01

The terrestrial hydrological system, including surface and subsurface water, is an essential component of the Earth's climate system. Over the past few decades, land surface modelers have built one-dimensional (1D) models resolving the vertical flow of water through the soil column for use in Earth system models (ESMs). These models generally have a relatively coarse model grid size (~25-100 km) and only account for sub-grid lateral hydrological variations using simple parameterization schemes. At the same time, hydrologists have developed detailed high-resolution (~0.1-10 km grid size) three dimensional (3D) models and showed the importance of accounting for the vertical and lateral redistribution of surface and subsurface water on soil moisture, the surface energy balance and ecosystem dynamics on these smaller scales. However, computational constraints have limited the implementation of the high-resolution models for continental and global scale applications. The current work presents a hybrid-3D hydrological approach is presented, where the 1D vertical soil column model (available in many ESMs) is coupled with a high-resolution lateral flow model (h2D) to simulate subsurface flow and overland flow. H2D accounts for both local-scale hillslope and regional-scale unconfined aquifer responses (i.e. riparian zone and wetlands). This approach was shown to give comparable results as those obtained by an explicit 3D Richards model for the subsurface, but improves runtime efficiency considerably. The h3D approach is implemented for the Delaware river basin, where Noah-MP land surface model (LSM) is used to calculated vertical energy and water exchanges with the atmosphere using a 10km grid resolution. Noah-MP was coupled within the WRF-Hydro infrastructure with the lateral 1km grid resolution h2D model, for which the average depth-to-bedrock, hillslope width function and soil parameters were estimated from digital datasets. The ability of this h3D approach to simulate the hydrological dynamics of the Delaware River basin will be assessed by comparing the model results (both hydrological performance and numerical efficiency) with the standard setup of the NOAH-MP model and a high-resolution (1km) version of NOAH-MP, which also explicitly accounts for lateral subsurface and overland flow.

[The dynamic concision for three-dimensional reconstruction of human organ built with virtual reality modeling language (VRML)].

PubMed

Yu, Zhengyang; Zheng, Shusen; Chen, Huaiqing; Wang, Jianjun; Xiong, Qingwen; Jing, Wanjun; Zeng, Yu

2006-10-01

This research studies the process of dynamic concision and 3D reconstruction from medical body data using VRML and JavaScript language, focuses on how to realize the dynamic concision of 3D medical model built with VRML. The 2D medical digital images firstly are modified and manipulated by 2D image software. Then, based on these images, 3D mould is built with VRML and JavaScript language. After programming in JavaScript to control 3D model, the function of dynamic concision realized by Script node and sensor node in VRML. The 3D reconstruction and concision of body internal organs can be formed in high quality near to those got in traditional methods. By this way, with the function of dynamic concision, VRML browser can offer better windows of man-computer interaction in real time environment than before. 3D reconstruction and dynamic concision with VRML can be used to meet the requirement for the medical observation of 3D reconstruction and has a promising prospect in the fields of medical image.

An Experimental Study of a Pulsed Electromagnetic Plasma Accelerator

NASA Technical Reports Server (NTRS)

Thio, Y. C. Francis; Eskridge, Richard; Lee, Mike; Smith, James; Martin, Adam; Markusic, Tom E.; Cassibry, Jason T.; Rodgers, Stephen L. (Technical Monitor)

2002-01-01

Experiments are being performed on the NASA Marshall Space Flight Center (MSFC) pulsed electromagnetic plasma accelerator (PEPA-0). Data produced from the experiments provide an opportunity to further understand the plasma dynamics in these thrusters via detailed computational modeling. The detailed and accurate understanding of the plasma dynamics in these devices holds the key towards extending their capabilities in a number of applications, including their applications as high power (greater than 1 MW) thrusters, and their use for producing high-velocity, uniform plasma jets for experimental purposes. For this study, the 2-D MHD modeling code, MACH2, is used to provide detailed interpretation of the experimental data. At the same time, a 0-D physics model of the plasma initial phase is developed to guide our 2-D modeling studies.

Dynamic hysteresis behaviors in the kinetic Ising system on triangular lattice

NASA Astrophysics Data System (ADS)

Kantar, Ersin; Ertaş, Mehmet

2018-04-01

We studied dynamic hysteresis behaviors of the spin-1 Blume-Capel (BC) model in a triangular lattice by means of the effective-field theory (EFT) with correlations and using Glauber-type stochastic dynamics. The effects of the exchange interaction (J), crystal field (D), temperature (T) and oscillating frequency (w) on the hysteresis behaviors of the BC model in a triangular lattice are investigated in detail. Results are compared with some other dynamic studies and quantitatively good agreement is found.

Geometry in a dynamical system without space: Hyperbolic Geometry in Kuramoto Oscillator Systems

NASA Astrophysics Data System (ADS)

Engelbrecht, Jan; Chen, Bolun; Mirollo, Renato

Kuramoto oscillator networks have the special property that their time evolution is constrained to lie on 3D orbits of the Möbius group acting on the N-fold torus TN which explains the N - 3 constants of motion discovered by Watanabe and Strogatz. The dynamics for phase models can be further reduced to 2D invariant sets in T N - 1 which have a natural geometry equivalent to the unit disk Δ with hyperbolic metric. We show that the classic Kuramoto model with order parameter Z1 (the first moment of the oscillator configuration) is a gradient flow in this metric with a unique fixed point on each generic 2D invariant set, corresponding to the hyperbolic barycenter of an oscillator configuration. This gradient property makes the dynamics especially easy to analyze. We exhibit several new families of Kuramoto oscillator models which reduce to gradient flows in this metric; some of these have a richer fixed point structure including non-hyperbolic fixed points associated with fixed point bifurcations. Work Supported by NSF DMS 1413020.

Dynamically accumulated dose and 4D accumulated dose for moving tumors

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

Li Heng; Li Yupeng; Zhang Xiaodong

2012-12-15

Purpose: The purpose of this work was to investigate the relationship between dynamically accumulated dose (dynamic dose) and 4D accumulated dose (4D dose) for irradiation of moving tumors, and to quantify the dose uncertainty induced by tumor motion. Methods: The authors established that regardless of treatment modality and delivery properties, the dynamic dose will converge to the 4D dose, instead of the 3D static dose, after multiple deliveries. The bounds of dynamic dose, or the maximum estimation error using 4D or static dose, were established for the 4D and static doses, respectively. Numerical simulations were performed (1) to prove themore » principle that for each phase, after multiple deliveries, the average number of deliveries for any given time converges to the total number of fractions (K) over the number of phases (N); (2) to investigate the dose difference between the 4D and dynamic doses as a function of the number of deliveries for deliveries of a 'pulsed beam'; and (3) to investigate the dose difference between 4D dose and dynamic doses as a function of delivery time for deliveries of a 'continuous beam.' A Poisson model was developed to estimate the mean dose error as a function of number of deliveries or delivered time for both pulsed beam and continuous beam. Results: The numerical simulations confirmed that the number of deliveries for each phase converges to K/N, assuming a random starting phase. Simulations for the pulsed beam and continuous beam also suggested that the dose error is a strong function of the number of deliveries and/or total deliver time and could be a function of the breathing cycle, depending on the mode of delivery. The Poisson model agrees well with the simulation. Conclusions: Dynamically accumulated dose will converge to the 4D accumulated dose after multiple deliveries, regardless of treatment modality. Bounds of the dynamic dose could be determined using quantities derived from 4D doses, and the mean dose difference between the dynamic dose and 4D dose as a function of number of deliveries and/or total deliver time was also established.« less

Empirical Investigation of Critical Transitions in Paleoclimate

NASA Astrophysics Data System (ADS)

Loskutov, E. M.; Mukhin, D.; Gavrilov, A.; Feigin, A.

2016-12-01

In this work we apply a new empirical method for the analysis of complex spatially distributed systems to the analysis of paleoclimate data. The method consists of two general parts: (i) revealing the optimal phase-space variables and (ii) construction the empirical prognostic model by observed time series. The method of phase space variables construction based on the data decomposition into nonlinear dynamical modes which was successfully applied to global SST field and allowed clearly separate time scales and reveal climate shift in the observed data interval [1]. The second part, the Bayesian approach to optimal evolution operator reconstruction by time series is based on representation of evolution operator in the form of nonlinear stochastic function represented by artificial neural networks [2,3]. In this work we are focused on the investigation of critical transitions - the abrupt changes in climate dynamics - in match longer time scale process. It is well known that there were number of critical transitions on different time scales in the past. In this work, we demonstrate the first results of applying our empirical methods to analysis of paleoclimate variability. In particular, we discuss the possibility of detecting, identifying and prediction such critical transitions by means of nonlinear empirical modeling using the paleoclimate record time series. The study is supported by Government of Russian Federation (agreement #14.Z50.31.0033 with the Institute of Applied Physics of RAS). 1. Mukhin, D., Gavrilov, A., Feigin, A., Loskutov, E., & Kurths, J. (2015). Principal nonlinear dynamical modes of climate variability. Scientific Reports, 5, 15510. http://doi.org/10.1038/srep155102. Ya. I. Molkov, D. N. Mukhin, E. M. Loskutov, A.M. Feigin, (2012) : Random dynamical models from time series. Phys. Rev. E, Vol. 85, n.3.3. Mukhin, D., Kondrashov, D., Loskutov, E., Gavrilov, A., Feigin, A., & Ghil, M. (2015). Predicting Critical Transitions in ENSO models. Part II: Spatially Dependent Models. Journal of Climate, 28(5), 1962-1976. http://doi.org/10.1175/JCLI-D-14-00240.1

Resurgence and dynamics of O(N) and Grassmannian sigma models

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

Dunne, Gerald V.; Unsal, Mithat

Here, we study the non-perturbative dynamics of the two dimensional O( N) and Grassmannian sigma models by using compactification with twisted boundary conditions on R× S 1, semi-classical techniques and resurgence. While the O(N) model has no instantons for N > 3, it has (non-instanton) saddles on R 2, which we call 2d-saddles. On R× S 1, the resurgent relation between perturbation theory and non-perturbative physics is encoded in new saddles, which are associated with the affine root system of the o( N) algebra. These events may be viewed as fractionalizations of the 2d-saddles. The first beta function coefficient, givenmore » by the dual Coxeter number, can then be intepreted as the sum of the multiplicities (dual Kac labels) of these fractionalized objects. Surprisingly, the new saddles in O( N) models in compactified space are in one-to-one correspondence with monopole-instanton saddles in SO( N) gauge theory on R 3×S 1. The Grassmannian sigma models Gr( N, M) have 2d instantons, which fractionalize into N kink-instantons. The small circle dynamics of both sigma models can be described as a dilute gas of the one-events and two-events, bions. One-events are the leading source of a variety of non-perturbative effects, and produce the strong scale of the 2d theory in the compactified theory. We show that in both types of sigma models the neutral bion emulates the role of IR-renormalons. We also study the topological theta angle dependence in both the O(3) model and Gr( N, M), and describe the multi-branched structure of the observables in terms of the theta-angle dependence of the saddle amplitudes, providing a microscopic argument for Haldane’s conjecture.« less

Resurgence and dynamics of O(N) and Grassmannian sigma models

DOE PAGES

Dunne, Gerald V.; Unsal, Mithat

2015-09-29

Here, we study the non-perturbative dynamics of the two dimensional O( N) and Grassmannian sigma models by using compactification with twisted boundary conditions on R× S 1, semi-classical techniques and resurgence. While the O(N) model has no instantons for N > 3, it has (non-instanton) saddles on R 2, which we call 2d-saddles. On R× S 1, the resurgent relation between perturbation theory and non-perturbative physics is encoded in new saddles, which are associated with the affine root system of the o( N) algebra. These events may be viewed as fractionalizations of the 2d-saddles. The first beta function coefficient, givenmore » by the dual Coxeter number, can then be intepreted as the sum of the multiplicities (dual Kac labels) of these fractionalized objects. Surprisingly, the new saddles in O( N) models in compactified space are in one-to-one correspondence with monopole-instanton saddles in SO( N) gauge theory on R 3×S 1. The Grassmannian sigma models Gr( N, M) have 2d instantons, which fractionalize into N kink-instantons. The small circle dynamics of both sigma models can be described as a dilute gas of the one-events and two-events, bions. One-events are the leading source of a variety of non-perturbative effects, and produce the strong scale of the 2d theory in the compactified theory. We show that in both types of sigma models the neutral bion emulates the role of IR-renormalons. We also study the topological theta angle dependence in both the O(3) model and Gr( N, M), and describe the multi-branched structure of the observables in terms of the theta-angle dependence of the saddle amplitudes, providing a microscopic argument for Haldane’s conjecture.« less

WE-G-BRD-01: A Data-Driven 4D-MRI Motion Model to Estimate Full Field-Of-View Abdominal Motion From 2D Image Navigators During MR-Linac Treatment

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

Stemkens, B; Tijssen, RHN; Denis de Senneville, B Denis

2015-06-15

Purpose: To estimate full field-of-view abdominal respiratory motion from fast 2D image navigators using a 4D-MRI based motion model. This will allow for radiation dose accumulation mapping during MR-Linac treatment. Methods: Experiments were conducted on a Philips Ingenia 1.5T MRI. First, a retrospectively ordered 4D-MRI was constructed using 3D transient-bSSFP with radial in-plane sampling. Motion fields were calculated through 3D non-rigid registration. From these motion fields a PCA-based abdominal motion model was constructed and used to warp a 3D reference volume to fast 2D cine-MR image navigators that can be used for real-time tracking. To test this procedure, a time-seriesmore » consisting of two interleaved orthogonal slices (sagittal and coronal), positioned on the pancreas or kidneys, were acquired for 1m38s (dynamic scan-time=0.196ms), during normal, shallow, or deep breathing. The coronal slices were used to update the optimal weights for the first two PCA components, in order to warp the 3D reference image and construct a dynamic 4D-MRI time-series. The interleaved sagittal slices served as an independent measure to test the model’s accuracy and fit. Spatial maps of the root-mean-squared error (RMSE) and histograms of the motion differences within the pancreas and kidneys were used to evaluate the method. Results: Cranio-caudal motion was accurately calculated within the pancreas using the model for normal and shallow breathing with an RMSE of 1.6mm and 1.5mm and a histogram median and standard deviation below 0.2 and 1.7mm, respectively. For deep-breathing an underestimation of the inhale amplitude was observed (RMSE=4.1mm). Respiratory-induced antero-posterior and lateral motion were correctly mapped (RMSE=0.6/0.5mm). Kidney motion demonstrated good motion estimation with RMSE-values of 0.95 and 2.4mm for the right and left kidney, respectively. Conclusion: We have demonstrated a method that can calculate dynamic 3D abdominal motion in a large volume, while acquiring real-time cine-MR images for MR-guided radiotherapy.« less

In silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors.

PubMed

Mahapatra, Manoj Kumar; Bera, Krishnendu; Singh, Durg Vijay; Kumar, Rajnish; Kumar, Manoj

2018-04-01

Protein tyrosine phosphatase 1B (PTP1B) has been identified as a negative regulator of insulin and leptin signalling pathway; hence, it can be considered as a new therapeutic target of intervention for the treatment of type 2 diabetes. Inhibition of this molecular target takes care of both diabetes and obesity, i.e. diabestiy. In order to get more information on identification and optimization of lead, pharmacophore modelling, atom-based 3D QSAR, docking and molecular dynamics studies were carried out on a set of ligands containing thiazolidine scaffold. A six-point pharmacophore model consisting of three hydrogen bond acceptor (A), one negative ionic (N) and two aromatic rings (R) with discrete geometries as pharmacophoric features were developed for a predictive 3D QSAR model. The probable binding conformation of the ligands within the active site was studied through molecular docking. The molecular interactions and the structural features responsible for PTP1B inhibition and selectivity were further supplemented by molecular dynamics simulation study for a time scale of 30 ns. The present investigation has identified some of the indispensible structural features of thiazolidine analogues which can further be explored to optimize PTP1B inhibitors.

Analysis, simulation and visualization of 1D tapping via reduced dynamical models

NASA Astrophysics Data System (ADS)

Blackmore, Denis; Rosato, Anthony; Tricoche, Xavier; Urban, Kevin; Zou, Luo

2014-04-01

A low-dimensional center-of-mass dynamical model is devised as a simplified means of approximately predicting some important aspects of the motion of a vertical column comprised of a large number of particles subjected to gravity and periodic vertical tapping. This model is investigated first as a continuous dynamical system using analytical, simulation and visualization techniques. Then, by employing an approach analogous to that used to approximate the dynamics of a bouncing ball on an oscillating flat plate, it is modeled as a discrete dynamical system and analyzed to determine bifurcations and transitions to chaotic motion along with other properties. The predictions of the analysis are then compared-primarily qualitatively-with visualization and simulation results of the reduced continuous model, and ultimately with simulations of the complete system dynamics.

ION ACOUSTIC TURBULENCE, ANOMALOUS TRANSPORT, AND SYSTEM DYNAMICS IN HALL EFFECT THRUSTERS

DTIC Science & Technology

2017-06-30

17394 4 / 13 HALL EFFECT THRUSTERS Hall Effect Thrusters (HET): Traditionally Modeled in R-Z Named for Hall Current in θ Uses Quasi -1D Electron Fluid...HET): Traditionally Modeled in R-Z Named for Hall Current in θ Uses Quasi -1D Electron Fluid Solve Ohm’s Law→ No e−-momentum Zθ Unrolled to YZ...Current in θ Uses Quasi -1D Electron Fluid Solve Ohm’s Law→ No e−-momentum Zθ Unrolled to YZ Electron ExB Drift Unmagnetized Ions Results in Hall Current

Constructing the reduced dynamical models of interannual climate variability from spatial-distributed time series

NASA Astrophysics Data System (ADS)

Mukhin, Dmitry; Gavrilov, Andrey; Loskutov, Evgeny; Feigin, Alexander

2016-04-01

We suggest a method for empirical forecast of climate dynamics basing on the reconstruction of reduced dynamical models in a form of random dynamical systems [1,2] derived from observational time series. The construction of proper embedding - the set of variables determining the phase space the model works in - is no doubt the most important step in such a modeling, but this task is non-trivial due to huge dimension of time series of typical climatic fields. Actually, an appropriate expansion of observational time series is needed yielding the number of principal components considered as phase variables, which are to be efficient for the construction of low-dimensional evolution operator. We emphasize two main features the reduced models should have for capturing the main dynamical properties of the system: (i) taking into account time-lagged teleconnections in the atmosphere-ocean system and (ii) reflecting the nonlinear nature of these teleconnections. In accordance to these principles, in this report we present the methodology which includes the combination of a new way for the construction of an embedding by the spatio-temporal data expansion and nonlinear model construction on the basis of artificial neural networks. The methodology is aplied to NCEP/NCAR reanalysis data including fields of sea level pressure, geopotential height, and wind speed, covering Northern Hemisphere. Its efficiency for the interannual forecast of various climate phenomena including ENSO, PDO, NAO and strong blocking event condition over the mid latitudes, is demonstrated. Also, we investigate the ability of the models to reproduce and predict the evolution of qualitative features of the dynamics, such as spectral peaks, critical transitions and statistics of extremes. This research was supported by the Government of the Russian Federation (Agreement No. 14.Z50.31.0033 with the Institute of Applied Physics RAS) [1] Y. I. Molkov, E. M. Loskutov, D. N. Mukhin, and A. M. Feigin, "Random dynamical models from time series," Phys. Rev. E, vol. 85, no. 3, p. 036216, 2012. [2] D. Mukhin, D. Kondrashov, E. Loskutov, A. Gavrilov, A. Feigin, and M. Ghil, "Predicting Critical Transitions in ENSO models. Part II: Spatially Dependent Models," J. Clim., vol. 28, no. 5, pp. 1962-1976, 2015.

A molecular description of ligand binding to the two overlapping binding pockets of the nuclear vitamin D receptor (VDR): structure-function implications

PubMed Central

Mizwicki, Mathew T.; Menegaz, Danusa; Yaghmaei, Sepideh; Henry, Helen L.; Norman, Anthony W.

2010-01-01

Molecular modeling results indicate that the VDR contains two overlapping ligand binding pockets (LBP). Differential ligand stability and fractional occupancy of the two LBP has been physiochemically linked to the regulation of VDR-dependent genomic and non-genomic cellular responses. The purpose of this report is to develop an unbiased molecular modeling protocol that serves as a good starting point in simulating the dynamic interaction between 1α,25(OH)2-vitamin D3 (1,25D3) and the VDR LBP. To accomplish this goal, the flexible docking protocol developed allowed for flexibility in the VDR ligand and the VDR atoms that form the surfaces of the VDR LBP. This approach blindly replicated the 1,25D3 conformation and side-chain dynamics observed in the VDR x-ray structure. The results are also consistent with the previously published tenants of the vitamin D sterol (VDS)-VDR conformational ensemble model. Furthermore, we used flexible docking in combination with whole cell patch clamp electrophysiology and steroid competition assays to demonstrate that a) new non-vitamin D VDR ligands show a different pocket selectivity when compared to 1,25D3 that is qualitatively consistent with their ability to stimulate chloride channels and b) a new route of ligand binding provides a novel hypothesis describing the structural nuances that underlie hypercalceamia. PMID:20398762

Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies

PubMed Central

Knight, Jennifer L.; Brooks, Charles L.

2011-01-01

Multi-Site λ-dynamics (MSλD) is a new free energy simulation method that is based on λ-dynamics. It has been developed to enable multiple substituents at multiple sites on a common ligand core to be modeled simultaneously and their free energies assessed. The efficacy of MSλD for estimating relative hydration free energies and relative binding affinties is demonstrated using three test systems. Model compounds representing multiple identical benzene, dihydroxybenzene and dimethoxybenzene molecules show total combined MSλD trajectory lengths of ~1.5 ns are sufficient to reliably achieve relative hydration free energy estimates within 0.2 kcal/mol and are less sensitive to the number of trajectories that are used to generate these estimates for hybrid ligands that contain up to ten substituents modeled at a single site or five substituents modeled at each of two sites. Relative hydration free energies among six benzene derivatives calculated from MSλD simulations are in very good agreement with those from alchemical free energy simulations (with average unsigned differences of 0.23 kcal/mol and R2=0.991) and experiment (with average unsigned errors of 1.8 kcal/mol and R2=0.959). Estimates of the relative binding affinities among 14 inhibitors of HIV-1 reverse transcriptase obtained from MSλD simulations are in reasonable agreement with those from traditional free energy simulations and experiment (average unsigned errors of 0.9 kcal/mol and R2=0.402). For the same level of accuracy and precision MSλD simulations are achieved ~20–50 times faster than traditional free energy simulations and thus with reliable force field parameters can be used effectively to screen tens to hundreds of compounds in structure-based drug design applications. PMID:22125476

Modelling gas dynamics in 1D ducts with abrupt area change

NASA Astrophysics Data System (ADS)

Menina, R.; Saurel, R.; Zereg, M.; Houas, L.

2011-09-01

Most gas dynamic computations in industrial ducts are done in one dimension with cross-section-averaged Euler equations. This poses a fundamental difficulty as soon as geometrical discontinuities are present. The momentum equation contains a non-conservative term involving a surface pressure integral, responsible for momentum loss. Definition of this integral is very difficult from a mathematical standpoint as the flow may contain other discontinuities (shocks, contact discontinuities). From a physical standpoint, geometrical discontinuities induce multidimensional vortices that modify the surface pressure integral. In the present paper, an improved 1D flow model is proposed. An extra energy (or entropy) equation is added to the Euler equations expressing the energy and turbulent pressure stored in the vortices generated by the abrupt area variation. The turbulent energy created by the flow-area change interaction is determined by a specific estimate of the surface pressure integral. Model's predictions are compared with 2D-averaged results from numerical solution of the Euler equations. Comparison with shock tube experiments is also presented. The new 1D-averaged model improves the conventional cross-section-averaged Euler equations and is able to reproduce the main flow features.

Progress in the Development of a Global Quasi-3-D Multiscale Modeling Framework

NASA Astrophysics Data System (ADS)

Jung, J.; Konor, C. S.; Randall, D. A.

2017-12-01

The Quasi-3-D Multiscale Modeling Framework (Q3D MMF) is a second-generation MMF, which has following advances over the first-generation MMF: 1) The cloud-resolving models (CRMs) that replace conventional parameterizations are not confined to the large-scale dynamical-core grid cells, and are seamlessly connected to each other, 2) The CRMs sense the three-dimensional large- and cloud-scale environment, 3) Two perpendicular sets of CRM channels are used, and 4) The CRMs can resolve the steep surface topography along the channel direction. The basic design of the Q3D MMF has been developed and successfully tested in a limited-area modeling framework. Currently, global versions of the Q3D MMF are being developed for both weather and climate applications. The dynamical cores governing the large-scale circulation in the global Q3D MMF are selected from two cube-based global atmospheric models. The CRM used in the model is the 3-D nonhydrostatic anelastic Vector-Vorticity Model (VVM), which has been tested with the limited-area version for its suitability for this framework. As a first step of the development, the VVM has been reconstructed on the cubed-sphere grid so that it can be applied to global channel domains and also easily fitted to the large-scale dynamical cores. We have successfully tested the new VVM by advecting a bell-shaped passive tracer and simulating the evolutions of waves resulted from idealized barotropic and baroclinic instabilities. For improvement of the model, we also modified the tracer advection scheme to yield positive-definite results and plan to implement a new physics package that includes a double-moment microphysics and an aerosol physics. The interface for coupling the large-scale dynamical core and the VVM is under development. In this presentation, we shall describe the recent progress in the development and show some test results.

3D Dynamics of Magnetic Flux Ropes Across Scales: Solar Eruptions and Sun-Earth Plasma Coupling

NASA Astrophysics Data System (ADS)

Chen, James

2012-10-01

Central to the understanding of the eruptive phenomena on the Sun and their impact on the terrestrial plasma environment is the dynamics of coronal mass ejections (CMEs)---a 3D magnetic flux rope configuration---and the evolution of their magnetic fields. I will discuss the basic physics of CME eruption and solar flare energy release in the context of the analytic erupting flux rope model of CMEs. In this ideal MHD model, a CME is treated as a 3D flux rope with its two stationary footpoints anchored in the Sun. The model structure is non-axisymmetric and embedded in a model corona/solar wind. The initial flux rope is driven out of equilibrium by ``injection'' of poloidal flux and propagates under the Lorentz hoop force from the Sun to 1 AU, across a wide range of spatial and temporal scales. Comparisons of the model results and recent STEREO observations show that the solutions that best fit the observed CME position-time data (to within 1-2% of data) also correctly replicate the temporal profiles of associated flare X-ray emissions (GOES data) and the in situ magnetic field and plasma data of the CME ejecta at 1 AU where such data are available (e.g., ACE and STEREO/IMPAXCT/PLASTIC data), providing a unified basis of understanding CME dynamics and flare energetics.

Modeling radiation belt electron dynamics during GEM challenge intervals with the DREAM3D diffusion model

NASA Astrophysics Data System (ADS)

Tu, Weichao; Cunningham, G. S.; Chen, Y.; Henderson, M. G.; Camporeale, E.; Reeves, G. D.

2013-10-01

a response to the Geospace Environment Modeling (GEM) "Global Radiation Belt Modeling Challenge," a 3D diffusion model is used to simulate the radiation belt electron dynamics during two intervals of the Combined Release and Radiation Effects Satellite (CRRES) mission, 15 August to 15 October 1990 and 1 February to 31 July 1991. The 3D diffusion model, developed as part of the Dynamic Radiation Environment Assimilation Model (DREAM) project, includes radial, pitch angle, and momentum diffusion and mixed pitch angle-momentum diffusion, which are driven by dynamic wave databases from the statistical CRRES wave data, including plasmaspheric hiss, lower-band, and upper-band chorus. By comparing the DREAM3D model outputs to the CRRES electron phase space density (PSD) data, we find that, with a data-driven boundary condition at Lmax = 5.5, the electron enhancements can generally be explained by radial diffusion, though additional local heating from chorus waves is required. Because the PSD reductions are included in the boundary condition at Lmax = 5.5, our model captures the fast electron dropouts over a large L range, producing better model performance compared to previous published results. Plasmaspheric hiss produces electron losses inside the plasmasphere, but the model still sometimes overestimates the PSD there. Test simulations using reduced radial diffusion coefficients or increased pitch angle diffusion coefficients inside the plasmasphere suggest that better wave models and more realistic radial diffusion coefficients, both inside and outside the plasmasphere, are needed to improve the model performance. Statistically, the results show that, with the data-driven outer boundary condition, including radial diffusion and plasmaspheric hiss is sufficient to model the electrons during geomagnetically quiet times, but to best capture the radiation belt variations during active times, pitch angle and momentum diffusion from chorus waves are required.

Dynamic concision for three-dimensional reconstruction of human organ built with virtual reality modelling language (VRML).

PubMed

Yu, Zheng-yang; Zheng, Shu-sen; Chen, Lei-ting; He, Xiao-qian; Wang, Jian-jun

2005-07-01

This research studies the process of 3D reconstruction and dynamic concision based on 2D medical digital images using virtual reality modelling language (VRML) and JavaScript language, with a focus on how to realize the dynamic concision of 3D medical model with script node and sensor node in VRML. The 3D reconstruction and concision of body internal organs can be built with such high quality that they are better than those obtained from the traditional methods. With the function of dynamic concision, the VRML browser can offer better windows for man-computer interaction in real-time environment than ever before. 3D reconstruction and dynamic concision with VRML can be used to meet the requirement for the medical observation of 3D reconstruction and have a promising prospect in the fields of medical imaging.

Dynamic concision for three-dimensional reconstruction of human organ built with virtual reality modelling language (VRML)*

PubMed Central

Yu, Zheng-yang; Zheng, Shu-sen; Chen, Lei-ting; He, Xiao-qian; Wang, Jian-jun

2005-01-01

This research studies the process of 3D reconstruction and dynamic concision based on 2D medical digital images using virtual reality modelling language (VRML) and JavaScript language, with a focus on how to realize the dynamic concision of 3D medical model with script node and sensor node in VRML. The 3D reconstruction and concision of body internal organs can be built with such high quality that they are better than those obtained from the traditional methods. With the function of dynamic concision, the VRML browser can offer better windows for man-computer interaction in real-time environment than ever before. 3D reconstruction and dynamic concision with VRML can be used to meet the requirement for the medical observation of 3D reconstruction and have a promising prospect in the fields of medical imaging. PMID:15973760

Update: Advancement of Contact Dynamics Modeling for Human Spaceflight Simulation Applications

NASA Technical Reports Server (NTRS)

Brain, Thomas A.; Kovel, Erik B.; MacLean, John R.; Quiocho, Leslie J.

2017-01-01

Pong is a new software tool developed at the NASA Johnson Space Center that advances interference-based geometric contact dynamics based on 3D graphics models. The Pong software consists of three parts: a set of scripts to extract geometric data from 3D graphics models, a contact dynamics engine that provides collision detection and force calculations based on the extracted geometric data, and a set of scripts for visualizing the dynamics response with the 3D graphics models. The contact dynamics engine can be linked with an external multibody dynamics engine to provide an integrated multibody contact dynamics simulation. This paper provides a detailed overview of Pong including the overall approach and modeling capabilities, which encompasses force generation from contact primitives and friction to computational performance. Two specific Pong-based examples of International Space Station applications are discussed, and the related verification and validation using this new tool are also addressed.

New applications of a model of electromechanical impedance for SHM

NASA Astrophysics Data System (ADS)

Pavelko, Vitalijs

2014-03-01

The paper focuses on the further development of the model of the electromechanical impedance (EMI) of the piezoceramics transducer (PZT) and its application for aircraft structural health monitoring (SHM). There was obtained an expression of the electromechanical impedance common to any dimension of models (1D, 2D, 3D), and directly independent from imposed constraints. Determination of the dynamic response of the system "host structure - PZT", which is crucial for the practical application supposes the use of modal analysis. This allows to get a general tool to determine EMI regardless of the specific features of a particular application. Earlier there was considered the technology of separate determination of the dynamic response for the PZT and the structural element". Here another version that involves the joint modal analysis of the entire system "host structure - PZT" is presented. As a result, the dynamic response is obtained in the form of modal decomposition of transducer mechanical strains. The use of models for the free and constrained transducer, analysis of the impact of the adhesive layer to the EMI is demonstrated. In all cases there was analyzed the influence of the dimension of the model (2D and 3D). The validity of the model is confirmed by experimental studies. Correlation between the fatigue crack length in a thin-walled Al plate and EMI of embedded PZT was simulated and compared with test result.

An Investigation of the Dynamic Model of Modern Military Conflict.

DTIC Science & Technology

1982-03-01

of the Lotka - Volterra equations for multi-species ecosystems [Ref. 4: 37-38]. More specifically it takes on the form: (Eqn 2.7) d(Si) 4 4 dt s [ -I a...0.10-------------------- 42 D. INSTABILITY WITH d xyAT 1.40------------------ 42 E. INSTABILITY WITH d yxAT 1.40------------------ 49 F. GENERAL ... GENERAL OBSERVATIONS--------------------------- 64 B. IMPLICATIONS FOR FUTURE RESEARCH--------------- 65 LIST OF REFERENCES

Identification of Potent Virtual Leads Specific to S1' Loop of ADAMTS4: Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Dynamic Studies.

PubMed

Suganya, P Rathi; Kalva, Sukesh; Saleena, Lilly M

2016-01-01

ADAMTS4 (Aggrecanase-1) is an important enzyme, which belongs to ADAMTS family. Aggrecanase-1 is involved in aggrecan degradation of articular cartilage in osteoarthritis and rheumatoid arthritis. Overall variability of S1' domain of ADAMTS4 has been the main selectivity determinant to design the unique inhibitors. 34 inhibitors from Binding database and literature were used to develop the pharmacophore model. The five featured pharmacophore model AHHRR had the best survival score of 3.493 and post-hoc score of 2.545, indicating that the model is highly reliable. The 3D-QSAR acquired had excellent r(2) value of 0.99 and GH score of 0.839. The validated pharmacophore model was used for insilico screening of Asinex and ZINC database for finding the potential lead compounds. ZINC00987406 and ASN04459656 which pose high glide score i.e >7 Kcal/mol and H-bond and hydrophobic interactions in the S1'loop residues of ADAMTS4 were subjected to Molecular Dynamics Simulation studies. Molecular dynamic simulation result indicates that the RMSD and RMSF of backbone atoms for the above complexes were within the limit of 2.0 A˚. These compounds can be potential candidates for osteoarthritis by inhibiting ADAMTS4.

Effect of tumor amplitude and frequency on 4D modeling of Vero4DRT system.

PubMed

Miura, Hideharu; Ozawa, Shuichi; Hayata, Masahiro; Tsuda, Shintaro; Yamada, Kiyoshi; Nagata, Yasushi

2017-01-01

An important issue in indirect dynamic tumor tracking with the Vero4DRT system is the accuracy of the model predictions of the internal target position based on surrogate infrared (IR) marker measurement. We investigated the predictive uncertainty of 4D modeling using an external IR marker, focusing on the effect of the target and surrogate amplitudes and periods. A programmable respiratory motion table was used to simulate breathing induced organ motion. Sinusoidal motion sequences were produced by a dynamic phantom with different amplitudes and periods. To investigate the 4D modeling error, the following amplitudes (peak-to-peak: 10-40 mm) and periods (2-8 s) were considered. The 95th percentile 4D modeling error (4D- E 95% ) between the detected and predicted target position ( μ  + 2SD) was calculated to investigate the 4D modeling error. 4D- E 95% was linearly related to the target motion amplitude with a coefficient of determination R 2  = 0.99 and ranged from 0.21 to 0.88 mm. The 4D modeling error ranged from 1.49 to 0.14 mm and gradually decreased with increasing target motion period. We analyzed the predictive error in 4D modeling and the error due to the amplitude and period of target. 4D modeling error substantially increased with increasing amplitude and decreasing period of the target motion.

Stiff Filamentous Viruses Probe the Mobility of Counterions During Nanopore Translocations

NASA Astrophysics Data System (ADS)

McMullen, Angus; Tang, Jay; Stein, Derek

2015-03-01

We study the electrophoresis of two different filamentous viruses and double-stranded DNA through solid-state nanopores. The two viruses we examine, fd and M13, are both 880 nm in length, 6.6 nm in diameter, very stiff, and monodisperse. They only differ in their linear charge density, which is 30 % lower for M13 than for fd. Filamentous viruses are therefore ideal for testing transport models and for comparisons with DNA dynamics. We find that the mean translocation speed of fd virus is related to the nanopore diameter, D, and the virus diameter, d, as ln(D / d) - 1 , in agreement with the conventional electrokinetic model of translocations. In order to obtain quantitative agreement between that electrokinetic model and the measured translocation dynamics, however, one must conclude that the mobility of counterions within a few Angstroms of the polymer surface is strongly reduced from the bulk value. Similar reductions in counterion mobility near fd, M13, and dsDNA explain their dynamics over a wide range of ionic strengths. This work was supported by NSF Grant CBET0846505, NSF Grant PHYS1058375 and Oxford Nanopore Technologies.

Age-of-Air, Tape Recorder, and Vertical Transport Schemes

NASA Technical Reports Server (NTRS)

Lin, S.-J.; Einaudi, Franco (Technical Monitor)

2000-01-01

A numerical-analytic investigation of the impacts of vertical transport schemes on the model simulated age-of-air and the so-called 'tape recorder' will be presented using an idealized 1-D column transport model as well as a more realistic 3-D dynamical model. By comparing to the 'exact' solutions of 'age-of-air' and the 'tape recorder' obtainable in the 1-D setting, useful insight is gained on the impacts of numerical diffusion and dispersion of numerical schemes used in global models. Advantages and disadvantages of Eulerian, semi-Lagrangian, and Lagrangian transport schemes will be discussed. Vertical resolution requirement for numerical schemes as well as observing systems for capturing the fine details of the 'tape recorder' or any upward propagating wave-like structures can potentially be derived from the 1-D analytic model.

Modelling High-temperature EBPR by Incorporating Glycogen and GAOs: Challenges from a Preliminary Study.

PubMed

Liau, Kee Fui; Yeoh, Hak Koon; Shoji, Tadashi; Chua, Adeline Seak May; Ho, Pei Yee

2017-01-01

  Recently reported kinetic and stoichiometric parameters of the Activated Sludge Model no. 2d (ASM2d) for high-temperature EBPR processes suggested that the absence of glycogen in the model contributed to underestimation of PHA accumulation at 32 °C. Here, two modified ASM2d models were used to further explore the contribution of glycogen in the process. The ASM2d-1G model incorporated glycogen metabolism by PAOs (polyphosphate-accumulating organisms), while the ASM2d-2G model further included processes by GAOs (glycogen-accumulating organisms). These models were calibrated and validated using experimental data at 32 °C. The ASM2d-1G model supported the hypothesis that the excess PHA was attributed to glycogen, but remained inadequate to capture the dynamics of glycogen without considering GAOs activities. The ASM2d-2G model performed better, but it was challenging to calibrate as it often led to wash-out of either PAOs or GAOs. Associated hurdles are highlighted and additional efforts in calibrating ASM2d-2G more effectively are proposed.

Three-dimensional data-tracking dynamic optimization simulations of human locomotion generated by direct collocation.

PubMed

Lin, Yi-Chung; Pandy, Marcus G

2017-07-05

The aim of this study was to perform full-body three-dimensional (3D) dynamic optimization simulations of human locomotion by driving a neuromusculoskeletal model toward in vivo measurements of body-segmental kinematics and ground reaction forces. Gait data were recorded from 5 healthy participants who walked at their preferred speeds and ran at 2m/s. Participant-specific data-tracking dynamic optimization solutions were generated for one stride cycle using direct collocation in tandem with an OpenSim-MATLAB interface. The body was represented as a 12-segment, 21-degree-of-freedom skeleton actuated by 66 muscle-tendon units. Foot-ground interaction was simulated using six contact spheres under each foot. The dynamic optimization problem was to find the set of muscle excitations needed to reproduce 3D measurements of body-segmental motions and ground reaction forces while minimizing the time integral of muscle activations squared. Direct collocation took on average 2.7±1.0h and 2.2±1.6h of CPU time, respectively, to solve the optimization problems for walking and running. Model-computed kinematics and foot-ground forces were in good agreement with corresponding experimental data while the calculated muscle excitation patterns were consistent with measured EMG activity. The results demonstrate the feasibility of implementing direct collocation on a detailed neuromusculoskeletal model with foot-ground contact to accurately and efficiently generate 3D data-tracking dynamic optimization simulations of human locomotion. The proposed method offers a viable tool for creating feasible initial guesses needed to perform predictive simulations of movement using dynamic optimization theory. The source code for implementing the model and computational algorithm may be downloaded at http://simtk.org/home/datatracking. Copyright © 2017 Elsevier Ltd. All rights reserved.

Dynamic modeling and control of a solid-sorbent CO{sub 2} capture process with two-stage bubbling fluidized bed adsorber reactor

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

Modekurti, S.; Bhattacharyya, D.; Zitney, S.

2012-01-01

Solid-sorbent-based CO{sub 2} capture processes have strong potential for reducing the overall energy penalty for post-combustion capture from the flue gas of a conventional pulverized coal power plant. However, the commercial success of this technology is contingent upon it operating over a wide range of capture rates, transient events, malfunctions, and disturbances, as well as under uncertainties. To study these operational aspects, a dynamic model of a solid-sorbent-based CO{sub 2} capture process has been developed. In this work, a one-dimensional (1D), non-isothermal, dynamic model of a two-stage bubbling fluidized bed (BFB) adsorber-reactor system with overflow-type weir configuration has been developedmore » in Aspen Custom Modeler (ACM). The physical and chemical properties of the sorbent used in this study are based on a sorbent (32D) developed at National Energy Technology Laboratory (NETL). Each BFB is divided into bubble, emulsion, and cloud-wake regions with the assumptions that the bubble region is free of solids while both gas and solid phases coexist in the emulsion and cloud-wake regions. The BFB dynamic model includes 1D partial differential equations (PDEs) for mass and energy balances, along with comprehensive reaction kinetics. In addition to the two BFB models, the adsorber-reactor system includes 1D PDE-based dynamic models of the downcomer and outlet hopper, as well as models of distributors, control valves, and other pressure-drop devices. Consistent boundary and initial conditions are considered for simulating the dynamic model. Equipment items are sized and appropriate heat transfer options, wherever needed, are provided. Finally, a valid pressure-flow network is developed and a lower-level control system is designed. Using ACM, the transient responses of various process variables such as flue gas and sorbent temperatures, overall CO{sub 2} capture, level of solids in the downcomer and hopper have been studied by simulating typical disturbances such as change in the temperature, flowrate, and composition of the flue gas. To maintain the overall CO{sub 2} capture at a desired level in face of the typical disturbances, two control strategies were considered–a proportional-integral-derivative (PID)-based feedback control strategy and a feedforward-augmented feedback control strategy. Dynamic simulation results show that both the strategies result in unacceptable overshoot/undershoot and a long settling time. To improve the control system performance, a linear model predictive controller (LMPC) is designed. In summary, the overall results illustrate how optimizing the operation and control of carbon capture systems can have a significant impact on the extent and the rate at which commercial-scale capture processes will be scaled-up, deployed, and used in the years to come.« less

Impact of time-of-flight on indirect 3D and direct 4D parametric image reconstruction in the presence of inconsistent dynamic PET data.

PubMed

Kotasidis, F A; Mehranian, A; Zaidi, H

2016-05-07

Kinetic parameter estimation in dynamic PET suffers from reduced accuracy and precision when parametric maps are estimated using kinetic modelling following image reconstruction of the dynamic data. Direct approaches to parameter estimation attempt to directly estimate the kinetic parameters from the measured dynamic data within a unified framework. Such image reconstruction methods have been shown to generate parametric maps of improved precision and accuracy in dynamic PET. However, due to the interleaving between the tomographic and kinetic modelling steps, any tomographic or kinetic modelling errors in certain regions or frames, tend to spatially or temporally propagate. This results in biased kinetic parameters and thus limits the benefits of such direct methods. Kinetic modelling errors originate from the inability to construct a common single kinetic model for the entire field-of-view, and such errors in erroneously modelled regions could spatially propagate. Adaptive models have been used within 4D image reconstruction to mitigate the problem, though they are complex and difficult to optimize. Tomographic errors in dynamic imaging on the other hand, can originate from involuntary patient motion between dynamic frames, as well as from emission/transmission mismatch. Motion correction schemes can be used, however, if residual errors exist or motion correction is not included in the study protocol, errors in the affected dynamic frames could potentially propagate either temporally, to other frames during the kinetic modelling step or spatially, during the tomographic step. In this work, we demonstrate a new strategy to minimize such error propagation in direct 4D image reconstruction, focusing on the tomographic step rather than the kinetic modelling step, by incorporating time-of-flight (TOF) within a direct 4D reconstruction framework. Using ever improving TOF resolutions (580 ps, 440 ps, 300 ps and 160 ps), we demonstrate that direct 4D TOF image reconstruction can substantially prevent kinetic parameter error propagation either from erroneous kinetic modelling, inter-frame motion or emission/transmission mismatch. Furthermore, we demonstrate the benefits of TOF in parameter estimation when conventional post-reconstruction (3D) methods are used and compare the potential improvements to direct 4D methods. Further improvements could possibly be achieved in the future by combining TOF direct 4D image reconstruction with adaptive kinetic models and inter-frame motion correction schemes.

Impact of time-of-flight on indirect 3D and direct 4D parametric image reconstruction in the presence of inconsistent dynamic PET data

NASA Astrophysics Data System (ADS)

Kotasidis, F. A.; Mehranian, A.; Zaidi, H.

2016-05-01

Kinetic parameter estimation in dynamic PET suffers from reduced accuracy and precision when parametric maps are estimated using kinetic modelling following image reconstruction of the dynamic data. Direct approaches to parameter estimation attempt to directly estimate the kinetic parameters from the measured dynamic data within a unified framework. Such image reconstruction methods have been shown to generate parametric maps of improved precision and accuracy in dynamic PET. However, due to the interleaving between the tomographic and kinetic modelling steps, any tomographic or kinetic modelling errors in certain regions or frames, tend to spatially or temporally propagate. This results in biased kinetic parameters and thus limits the benefits of such direct methods. Kinetic modelling errors originate from the inability to construct a common single kinetic model for the entire field-of-view, and such errors in erroneously modelled regions could spatially propagate. Adaptive models have been used within 4D image reconstruction to mitigate the problem, though they are complex and difficult to optimize. Tomographic errors in dynamic imaging on the other hand, can originate from involuntary patient motion between dynamic frames, as well as from emission/transmission mismatch. Motion correction schemes can be used, however, if residual errors exist or motion correction is not included in the study protocol, errors in the affected dynamic frames could potentially propagate either temporally, to other frames during the kinetic modelling step or spatially, during the tomographic step. In this work, we demonstrate a new strategy to minimize such error propagation in direct 4D image reconstruction, focusing on the tomographic step rather than the kinetic modelling step, by incorporating time-of-flight (TOF) within a direct 4D reconstruction framework. Using ever improving TOF resolutions (580 ps, 440 ps, 300 ps and 160 ps), we demonstrate that direct 4D TOF image reconstruction can substantially prevent kinetic parameter error propagation either from erroneous kinetic modelling, inter-frame motion or emission/transmission mismatch. Furthermore, we demonstrate the benefits of TOF in parameter estimation when conventional post-reconstruction (3D) methods are used and compare the potential improvements to direct 4D methods. Further improvements could possibly be achieved in the future by combining TOF direct 4D image reconstruction with adaptive kinetic models and inter-frame motion correction schemes.

Dynamic Paper Constructions for Easier Visualization of Molecular Symmetry

ERIC Educational Resources Information Center

Sein, Lawrence T., Jr.

2010-01-01

A system for construction of simple poster-board models is described. The models dynamically demonstrate the symmetry operations of proper rotation, improper rotation, reflection, and inversion for the chemically important point groups D[subscript 3h], D[subscript 4h], D[subscript 5h], D[subscript 6h], T[subscript d], and O[subscript h]. The…

Charge and spin in low-dimensional cuprates

NASA Astrophysics Data System (ADS)

Maekawa, Sadamichi; Tohyama, Takami

2001-03-01

One of the central issues in the study of high-temperature superconducting cuprates which are composed of two-dimensional (2D) CuO2 planes is whether the 2D systems with strong electron correlation behave as a Fermi liquid or a non-Fermi-liquid-like one-dimensional (1D) system with electron correlation. In this article, we start with the detailed examination of the electronic structure in cuprates and study theoretically the spin and charge dynamics in 1D and 2D cuprates. The theoretical background of spin-charge separation in the 1D model systems including the Hubbard and t-J models is presented. The first direct observation of collective modes of spin and charge excitations in a 1D cuprate, which are called spinons and holons respectively, in angle-resolved photoemission spectroscopy (ARPES) experiments is reviewed in the light of the theoretical results based on the numerically exact-diagonalization method. The charge and spin dynamics in 1D insulating cuprates is also discussed in connection with the spin-charge separation. The arguments are extended to the 2D cuprates, and the unique aspects of the electronic properties of high-temperature superconductors are discussed. Special emphasis is placed on the d-wave-like excitations in insulating 2D cuprates observed in ARPES experiments. We explain how the excitations are caused by the spin-charge separation. The charge stripes observed in the underdoped cuprates are examined in connection with spin-charge separation in real space.

A dynamic model for assessing the effects of management strategies on the reduction of construction and demolition waste.

PubMed

Yuan, Hongping; Chini, Abdol R; Lu, Yujie; Shen, Liyin

2012-03-01

During the past few decades, construction and demolition (C&D) waste has received increasing attention from construction practitioners and researchers worldwide. A plethora of research regarding C&D waste management has been published in various academic journals. However, it has been determined that existing studies with respect to C&D waste reduction are mainly carried out from a static perspective, without considering the dynamic and interdependent nature of the whole waste reduction system. This might lead to misunderstanding about the actual effect of implementing any waste reduction strategies. Therefore, this research proposes a model that can serve as a decision support tool for projecting C&D waste reduction in line with the waste management situation of a given construction project, and more importantly, as a platform for simulating effects of various management strategies on C&D waste reduction. The research is conducted using system dynamics methodology, which is a systematic approach that deals with the complexity - interrelationships and dynamics - of any social, economic and managerial system. The dynamic model integrates major variables that affect C&D waste reduction. In this paper, seven causal loop diagrams that can deepen understanding about the feedback relationships underlying C&D waste reduction system are firstly presented. Then a stock-flow diagram is formulated by using software for system dynamics modeling. Finally, a case study is used to illustrate the validation and application of the proposed model. Results of the case study not only built confidence in the model so that it can be used for quantitative analysis, but also assessed and compared the effect of three designed policy scenarios on C&D waste reduction. One major contribution of this study is the development of a dynamic model for evaluating C&D waste reduction strategies under various scenarios, so that best management strategies could be identified before being implemented in practice. Copyright © 2011 Elsevier Ltd. All rights reserved.

Distributed parameter modeling of repeated truss structures

NASA Technical Reports Server (NTRS)

Wang, Han-Ching

1994-01-01

A new approach to find homogeneous models for beam-like repeated flexible structures is proposed which conceptually involves two steps. The first step involves the approximation of 3-D non-homogeneous model by a 1-D periodic beam model. The structure is modeled as a 3-D non-homogeneous continuum. The displacement field is approximated by Taylor series expansion. Then, the cross sectional mass and stiffness matrices are obtained by energy equivalence using their additive properties. Due to the repeated nature of the flexible bodies, the mass, and stiffness matrices are also periodic. This procedure is systematic and requires less dynamics detail. The first step involves the homogenization from a 1-D periodic beam model to a 1-D homogeneous beam model. The periodic beam model is homogenized into an equivalent homogeneous beam model using the additive property of compliance along the generic axis. The major departure from previous approaches in literature is using compliance instead of stiffness in homogenization. An obvious justification is that the stiffness is additive at each cross section but not along the generic axis. The homogenized model preserves many properties of the original periodic model.

Computational fluid dynamics vs. inverse dynamics methods to determine passive drag in two breaststroke glide positions.

PubMed

Costa, L; Mantha, V R; Silva, A J; Fernandes, R J; Marinho, D A; Vilas-Boas, J P; Machado, L; Rouboa, A

2015-07-16

Computational fluid dynamics (CFD) plays an important role to quantify, understand and "observe" the water movements around the human body and its effects on drag (D). We aimed to investigate the flow effects around the swimmer and to compare the drag and drag coefficient (CD) values obtained from experiments (using cable velocimetry in a swimming pool) with those of CFD simulations for the two ventral gliding positions assumed during the breaststroke underwater cycle (with shoulders flexed and upper limbs extended above the head-GP1; with shoulders in neutral position and upper limbs extended along the trunk-GP2). Six well-trained breaststroke male swimmers (with reasonable homogeneity of body characteristics) participated in the experimental tests; afterwards a 3D swimmer model was created to fit within the limits of the sample body size profile. The standard k-ε turbulent model was used to simulate the fluid flow around the swimmer model. Velocity ranged from 1.30 to 1.70 m/s for GP1 and 1.10 to 1.50 m/s for GP2. Values found for GP1 and GP2 were lower for CFD than experimental ones. Nevertheless, both CFD and experimental drag/drag coefficient values displayed a tendency to jointly increase/decrease with velocity, except for GP2 CD where CFD and experimental values display opposite tendencies. Results suggest that CFD values obtained by single model approaches should be considered with caution due to small body shape and dimension differences to real swimmers. For better accuracy of CFD studies, realistic individual 3D models of swimmers are required, and specific kinematics respected. Copyright © 2015 Elsevier Ltd. All rights reserved.

Dynamics modeling for parallel haptic interfaces with force sensing and control.

PubMed

Bernstein, Nicholas; Lawrence, Dale; Pao, Lucy

2013-01-01

Closed-loop force control can be used on haptic interfaces (HIs) to mitigate the effects of mechanism dynamics. A single multidimensional force-torque sensor is often employed to measure the interaction force between the haptic device and the user's hand. The parallel haptic interface at the University of Colorado (CU) instead employs smaller 1D force sensors oriented along each of the five actuating rods to build up a 5D force vector. This paper shows that a particular manipulandum/hand partition in the system dynamics is induced by the placement and type of force sensing, and discusses the implications on force and impedance control for parallel haptic interfaces. The details of a "squaring down" process are also discussed, showing how to obtain reduced degree-of-freedom models from the general six degree-of-freedom dynamics formulation.

Two-rate periodic protocol with dynamics driven through many cycles

NASA Astrophysics Data System (ADS)

Kar, Satyaki

2017-02-01

We study the long time dynamics in closed quantum systems periodically driven via time dependent parameters with two frequencies ω1 and ω2=r ω1 . Tuning of the ratio r there can unleash plenty of dynamical phenomena to occur. Our study includes integrable models like Ising and X Y models in d =1 and the Kitaev model in d =1 and 2 and can also be extended to Dirac fermions in graphene. We witness the wave-function overlap or dynamic freezing that occurs within some small/ intermediate frequency regimes in the (ω1,r ) plane (with r ≠0 ) when the ground state is evolved through a single cycle of driving. However, evolved states soon become steady with long driving, and the freezing scenario gets rarer. We extend the formalism of adiabatic-impulse approximation for many cycle driving within our two-rate protocol and show the near-exact comparisons at small frequencies. An extension of the rotating wave approximation is also developed to gather an analytical framework of the dynamics at high frequencies. Finally we compute the entanglement entropy in the stroboscopically evolved states within the gapped phases of the system and observe how it gets tuned with the ratio r in our protocol. The minimally entangled states are found to fall within the regime of dynamical freezing. In general, the results indicate that the entanglement entropy in our driven short-ranged integrable systems follow a genuine nonarea law of scaling and show a convergence (with a r dependent pace) towards volume scaling behavior as the driving is continued for a long time.

Molecular Dynamics implementation of BN2D or 'Mercedes Benz' water model

NASA Astrophysics Data System (ADS)

Scukins, Arturs; Bardik, Vitaliy; Pavlov, Evgen; Nerukh, Dmitry

2015-05-01

Two-dimensional 'Mercedes Benz' (MB) or BN2D water model (Naim, 1971) is implemented in Molecular Dynamics. It is known that the MB model can capture abnormal properties of real water (high heat capacity, minima of pressure and isothermal compressibility, negative thermal expansion coefficient) (Silverstein et al., 1998). In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal-isobaric (NPT) ensembles for the model from Molecular Dynamics simulation are derived and verified against known Monte Carlo results. The convergence of the thermodynamic properties and the system's numerical stability are investigated. The results qualitatively reproduce the peculiarities of real water making the model a visually convenient tool that also requires less computational resources, thus allowing simulations of large (hydrodynamic scale) molecular systems. We provide the open source code written in C/C++ for the BN2D water model implementation using Molecular Dynamics.

From Particles and Point Clouds to Voxel Models: High Resolution Modeling of Dynamic Landscapes in Open Source GIS

NASA Astrophysics Data System (ADS)

Mitasova, H.; Hardin, E. J.; Kratochvilova, A.; Landa, M.

2012-12-01

Multitemporal data acquired by modern mapping technologies provide unique insights into processes driving land surface dynamics. These high resolution data also offer an opportunity to improve the theoretical foundations and accuracy of process-based simulations of evolving landforms. We discuss development of new generation of visualization and analytics tools for GRASS GIS designed for 3D multitemporal data from repeated lidar surveys and from landscape process simulations. We focus on data and simulation methods that are based on point sampling of continuous fields and lead to representation of evolving surfaces as series of raster map layers or voxel models. For multitemporal lidar data we present workflows that combine open source point cloud processing tools with GRASS GIS and custom python scripts to model and analyze dynamics of coastal topography (Figure 1) and we outline development of coastal analysis toolbox. The simulations focus on particle sampling method for solving continuity equations and its application for geospatial modeling of landscape processes. In addition to water and sediment transport models, already implemented in GIS, the new capabilities under development combine OpenFOAM for wind shear stress simulation with a new module for aeolian sand transport and dune evolution simulations. Comparison of observed dynamics with the results of simulations is supported by a new, integrated 2D and 3D visualization interface that provides highly interactive and intuitive access to the redesigned and enhanced visualization tools. Several case studies will be used to illustrate the presented methods and tools and demonstrate the power of workflows built with FOSS and highlight their interoperability.Figure 1. Isosurfaces representing evolution of shoreline and a z=4.5m contour between the years 1997-2011at Cape Hatteras, NC extracted from a voxel model derived from series of lidar-based DEMs.

Marangoni-driven chemotaxis, chemotactic collapse, and the Keller-Segel equation

NASA Astrophysics Data System (ADS)

Shelley, Michael; Masoud, Hassan

2013-11-01

Almost by definition, chemotaxis involves the biased motion of motile particles along gradients of a chemical concentration field. Perhaps the most famous model for collective chemotaxis in mathematical biology is the Keller-Segel model, conceived to describe collective aggregation of slime mold colonies in response to an intrinsically produced, and diffusing, chemo-attractant. Heavily studied, particularly in 2D where the system is ``super-critical'', it has been proved that the KS model can develop finite-time singularities - so-called chemotactic collapse - of delta-function type. Here, we study the collective dynamics of immotile particles bound to a 2D interface above a 3D fluid. These particles are chemically active and produce a diffusing field that creates surface-tension gradients along the surface. The resultant Marangoni stresses create flows that carry the particles, possibly concentrating them. Remarkably, we show that this system involving 3D diffusion and fluid dynamics, exactly yields the 2D Keller-Segel model for the surface-flow of active particles. We discuss the consequences of collapse on the 3D fluid dynamics, and generalizations of the fluid-dynamical model.

iCFD: Interpreted Computational Fluid Dynamics - Degeneration of CFD to one-dimensional advection-dispersion models using statistical experimental design - The secondary clarifier.

PubMed

Guyonvarch, Estelle; Ramin, Elham; Kulahci, Murat; Plósz, Benedek Gy

2015-10-15

The present study aims at using statistically designed computational fluid dynamics (CFD) simulations as numerical experiments for the identification of one-dimensional (1-D) advection-dispersion models - computationally light tools, used e.g., as sub-models in systems analysis. The objective is to develop a new 1-D framework, referred to as interpreted CFD (iCFD) models, in which statistical meta-models are used to calculate the pseudo-dispersion coefficient (D) as a function of design and flow boundary conditions. The method - presented in a straightforward and transparent way - is illustrated using the example of a circular secondary settling tank (SST). First, the significant design and flow factors are screened out by applying the statistical method of two-level fractional factorial design of experiments. Second, based on the number of significant factors identified through the factor screening study and system understanding, 50 different sets of design and flow conditions are selected using Latin Hypercube Sampling (LHS). The boundary condition sets are imposed on a 2-D axi-symmetrical CFD simulation model of the SST. In the framework, to degenerate the 2-D model structure, CFD model outputs are approximated by the 1-D model through the calibration of three different model structures for D. Correlation equations for the D parameter then are identified as a function of the selected design and flow boundary conditions (meta-models), and their accuracy is evaluated against D values estimated in each numerical experiment. The evaluation and validation of the iCFD model structure is carried out using scenario simulation results obtained with parameters sampled from the corners of the LHS experimental region. For the studied SST, additional iCFD model development was carried out in terms of (i) assessing different density current sub-models; (ii) implementation of a combined flocculation, hindered, transient and compression settling velocity function; and (iii) assessment of modelling the onset of transient and compression settling. Furthermore, the optimal level of model discretization both in 2-D and 1-D was undertaken. Results suggest that the iCFD model developed for the SST through the proposed methodology is able to predict solid distribution with high accuracy - taking a reasonable computational effort - when compared to multi-dimensional numerical experiments, under a wide range of flow and design conditions. iCFD tools could play a crucial role in reliably predicting systems' performance under normal and shock events. Copyright © 2015 Elsevier Ltd. All rights reserved.

Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis-Based Computer-Aided Molecular Design

DTIC Science & Technology

2009-11-01

dynamics of the complex predicted by multiple molecular dynamics simulations , and discuss further structural optimization to achieve better in vivo efficacy...complex with BoNTAe and the dynamics of the complex predicted by multiple molecular dynamics simulations (MMDSs). On the basis of the 3D model, we discuss...is unlimited whereas AHP exhibited 54% inhibition under the same conditions (Table 1). Computer Simulation Twenty different molecular dynamics

Calculation of broadband time histories of ground motion, Part II: Kinematic and dynamic modeling using theoretical Green's functions and comparison with the 1994 northridge earthquake

USGS Publications Warehouse

Hartzell, S.; Guatteri, Mariagiovanna; Mai, P.M.; Liu, P.-C.; Fisk, M. R.

2005-01-01

In the evolution of methods for calculating synthetic time histories of ground motion for postulated earthquakes, kinematic source models have dominated to date because of their ease of application. Dynamic models, however, which incorporate a physical relationship between important faulting parameters of stress drop, slip, rupture velocity, and rise time, are becoming more accessible. This article compares a class of kinematic models based on the summation of a fractal distribution of subevent sizes with a dynamic model based on the slip-weakening friction law. Kinematic modeling is done for the frequency band 0.2 to 10.0. Hz, dynamic models are calculated from 0.2 to 2.0. Hz. The strong motion data set for the 1994 Northridge earthquake is used to evaluate and compare the synthetic time histories. Source models are propagated to the far field by convolution with 1D and 3D theoretical Green’s functions. In addition, the kinematic model is used to evaluate the importance of propagation path effects: velocity structure, scattering, and nonlinearity. At present, the kinematic model gives a better broadband fit to the Northridge ground motion than the simple slip-weakening dynamic model. In general, the dynamic model overpredicts rise times and produces insufficient shorter-period energy. Within the context of the slip-weakening model, the Northridge ground motion requires a short slip-weakening distance, on the order of 0.15 m or less. A more complex dynamic model including rate weakening or one that allows shorter rise times near the hypocenter may fit the data better.

Generalized Weierstrass-Mandelbrot Function Model for Actual Stocks Markets Indexes with Nonlinear Characteristics

NASA Astrophysics Data System (ADS)

Zhang, L.; Yu, C.; Sun, J. Q.

2015-03-01

It is difficult to simulate the dynamical behavior of actual financial markets indexes effectively, especially when they have nonlinear characteristics. So it is significant to propose a mathematical model with these characteristics. In this paper, we investigate a generalized Weierstrass-Mandelbrot function (WMF) model with two nonlinear characteristics: fractal dimension D where 2 > D > 1.5 and Hurst exponent (H) where 1 > H > 0.5 firstly. And then we study the dynamical behavior of H for WMF as D and the spectrum of the time series γ change in three-dimensional space, respectively. Because WMF and the actual stock market indexes have two common features: fractal behavior using fractal dimension and long memory effect by Hurst exponent, we study the relationship between WMF and the actual stock market indexes. We choose a random value of γ and fixed value of D for WMF to simulate the S&P 500 indexes at different time ranges. As shown in the simulation results of three-dimensional space, we find that γ is important in WMF model and different γ may have the same effect for the nonlinearity of WMF. Then we calculate the skewness and kurtosis of actual Daily S&P 500 index in different time ranges which can be used to choose the value of γ. Based on these results, we choose appropriate γ, D and initial value into WMF to simulate Daily S&P 500 indexes. Using the fit line method in two-dimensional space for the simulated values, we find that the generalized WMF model is effective for simulating different actual stock market indexes in different time ranges. It may be useful for understanding the dynamical behavior of many different financial markets.

Viscoelastic and elastomeric active matter: linear instability and nonlinear dynamics

NASA Astrophysics Data System (ADS)

Hemingway, Ewan J.; Cates, M. E.; Marchetti, M. C.; Fielding, S. M.

We consider a continuum model of active viscoelastic matter, whereby a model of an active nematic liquid-crystal is coupled to a minimal model of polymer dynamics with a viscoelastic relaxation time τc. To explore the resulting interplay between active and polymeric dynamics, we first generalise a linear stability analysis (from earlier studies without polymer) to derive criteria for the onset of spontaneous flow. Perhaps surprisingly, our results show that the spontaneous flow instability persists even for divergent polymer relaxation times. We explore the novel dynamical states to which these instabilities lead by means of nonlinear numerical simulations. This reveals oscillatory shear-banded states in 1D, and activity-driven turbulence in 2D, even in the limit τc --> ∞ . Adding polymer can also have calming effects, increasing the net throughput of spontaneous flow along a channel in a new type of ''drag-reduction'', an effect that may have implications for cytoplasmic streaming processes within the cell.

Dynamic tracking of prosthetic valve motion and deformation from bi-plane x-ray views: feasibility study

NASA Astrophysics Data System (ADS)

Hatt, Charles R.; Wagner, Martin; Raval, Amish N.; Speidel, Michael A.

2016-03-01

Transcatheter aortic valve replacement (TAVR) requires navigation and deployment of a prosthetic valve within the aortic annulus under fluoroscopic guidance. To support improved device visualization in this procedure, this study investigates the feasibility of frame-by-frame 3D reconstruction of a moving and expanding prosthetic valve structure from simultaneous bi-plane x-ray views. In the proposed method, a dynamic 3D model of the valve is used in a 2D/3D registration framework to obtain a reconstruction of the valve. For each frame, valve model parameters describing position, orientation, expansion state, and deformation are iteratively adjusted until forward projections of the model match both bi-plane views. Simulated bi-plane imaging of a valve at different signal-difference-to-noise ratio (SDNR) levels was performed to test the approach. 20 image sequences with 50 frames of valve deployment were simulated at each SDNR. The simulation achieved a target registration error (TRE) of the estimated valve model of 0.93 +/- 2.6 mm (mean +/- S.D.) for the lowest SDNR of 2. For higher SDNRs (5 to 50) a TRE of 0.04 mm +/- 0.23 mm was achieved. A tabletop phantom study was then conducted using a TAVR valve. The dynamic 3D model was constructed from high resolution CT scans and a simple expansion model. TRE was 1.22 +/- 0.35 mm for expansion states varying from undeployed to fully deployed, and for moderate amounts of inter-frame motion. Results indicate that it is feasible to use bi-plane imaging to recover the 3D structure of deformable catheter devices.

Dynamic tracking of prosthetic valve motion and deformation from bi-plane x-ray views: feasibility study.

PubMed

Hatt, Charles R; Wagner, Martin; Raval, Amish N; Speidel, Michael A

2016-01-01

Transcatheter aortic valve replacement (TAVR) requires navigation and deployment of a prosthetic valve within the aortic annulus under fluoroscopic guidance. To support improved device visualization in this procedure, this study investigates the feasibility of frame-by-frame 3D reconstruction of a moving and expanding prosthetic valve structure from simultaneous bi-plane x-ray views. In the proposed method, a dynamic 3D model of the valve is used in a 2D/3D registration framework to obtain a reconstruction of the valve. For each frame, valve model parameters describing position, orientation, expansion state, and deformation are iteratively adjusted until forward projections of the model match both bi-plane views. Simulated bi-plane imaging of a valve at different signal-difference-to-noise ratio (SDNR) levels was performed to test the approach. 20 image sequences with 50 frames of valve deployment were simulated at each SDNR. The simulation achieved a target registration error (TRE) of the estimated valve model of 0.93 ± 2.6 mm (mean ± S.D.) for the lowest SDNR of 2. For higher SDNRs (5 to 50) a TRE of 0.04 mm ± 0.23 mm was achieved. A tabletop phantom study was then conducted using a TAVR valve. The dynamic 3D model was constructed from high resolution CT scans and a simple expansion model. TRE was 1.22 ± 0.35 mm for expansion states varying from undeployed to fully deployed, and for moderate amounts of inter-frame motion. Results indicate that it is feasible to use bi-plane imaging to recover the 3D structure of deformable catheter devices.

The 3D structures of G-quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase.

PubMed

Li, Ming-Hui; Zhou, Yi-Han; Luo, Quan; Li, Ze-Sheng

2010-04-01

The unimolecular G-quadruplex structures of d(GGGTGGGTGGGTGGGT) (G1) and d(GTGGTGGGTGGGTGGGT) (G2) are known as the potent nanomolar HIV-1 integrase inhibitors, thus investigating the 3D structures of the two sequences is significant for structure-based rational anti-HIV drug design. In this research, based on the experimental data of circular dichroism (CD) spectropolarimetry and electrospray ionization mass spectrometry (ESI-MS), the initial models of G1 and G2 were constructed by molecular modeling method. The modeling structures of G1 and G2 are intramolecular parallel-stranded quadruplex conformation with three guanine tetrads. Particularly, the structure of G2 possesses a T loop residue between the first and the second G residues that are the component of two adjacent same-stranded G-tetrad planes. This structure proposed by us has a very novel geometry and is different from all reported G-quadruplexes. The extended (35 ns) molecular dynamic (MD) simulations for the models indicate that the G-quadruplexes maintain their structures very well in aqueous solution whether the existence of K(+) or NH (4) (+) in the central channel. Furthermore, we perform 500 ns MD simulations for the models in the gas phase. The results show that all the ion-G-quadruplex complexes are maintained during the whole simulations, despite the large magnitude of phosphate-phosphate repulsions. The gas phase MD simulations provide a good explanation to ESI-MS experiments. Our 3D structures for G1 and G2 will assist in understanding geometric formalism of G-quadruplex folding and may be helpful as a platform for rational anti-HIV drug design.

Do High Dynamic Range threatments improve the results of Structure from Motion approaches in Geomorphology?

NASA Astrophysics Data System (ADS)

Gómez-Gutiérrez, Álvaro; Juan de Sanjosé-Blasco, José; Schnabel, Susanne; de Matías-Bejarano, Javier; Pulido-Fernández, Manuel; Berenguer-Sempere, Fernando

2015-04-01

In this work, the hypothesis of improving 3D models obtained with Structure from Motion (SfM) approaches using images pre-processed by High Dynamic Range (HDR) techniques is tested. Photographs of the Veleta Rock Glacier in Spain were captured with different exposure values (EV0, EV+1 and EV-1), two focal lengths (35 and 100 mm) and under different weather conditions for the years 2008, 2009, 2011, 2012 and 2014. HDR images were produced using the different EV steps within Fusion F.1 software. Point clouds were generated using commercial and free available SfM software: Agisoft Photoscan and 123D Catch. Models Obtained using pre-processed images and non-preprocessed images were compared in a 3D environment with a benchmark 3D model obtained by means of a Terrestrial Laser Scanner (TLS). A total of 40 point clouds were produced, georeferenced and compared. Results indicated that for Agisoft Photoscan software differences in the accuracy between models obtained with pre-processed and non-preprocessed images were not significant from a statistical viewpoint. However, in the case of the free available software 123D Catch, models obtained using images pre-processed by HDR techniques presented a higher point density and were more accurate. This tendency was observed along the 5 studied years and under different capture conditions. More work should be done in the near future to corroborate whether the results of similar software packages can be improved by HDR techniques (e.g. ARC3D, Bundler and PMVS2, CMP SfM, Photosynth and VisualSFM).

Dynamic Re-wiring of Neural Circuits in the Motor Cortex in Mouse Models of Parkinson's Disease

PubMed Central

Lalchandani, Rupa R.; Cui, Yuting; Shu, Yu; Xu, Tonghui; Ding, Jun B.

2015-01-01

SUMMARY Dynamic adaptations in synaptic plasticity are critical for learning new motor skills and maintaining memory throughout life, which rapidly decline with Parkinson's disease (PD). Plasticity in the motor cortex is important for acquisition and maintenance of novel motor skills, but how the loss of dopamine in PD leads to disrupted structural and functional plasticity in the motor cortex is not well understood. Here, we utilized mouse models of PD and 2-photon imaging to show that dopamine depletion resulted in structural changes in the motor cortex. We further discovered that dopamine D1 and D2 receptor signaling were linked to selectively and distinctly regulating these aberrant changes in structural and functional plasticity. Our findings suggest that both D1 and D2 receptor signaling regulate motor cortex plasticity, and loss of dopamine results in atypical synaptic adaptations that may contribute to the impairment of motor performance and motor memory observed in PD. PMID:26237365

A dynamical model on deposit and loan of banking: A bifurcation analysis

NASA Astrophysics Data System (ADS)

Sumarti, Novriana; Hasmi, Abrari Noor

2015-09-01

A dynamical model, which is one of sophisticated techniques using mathematical equations, can determine the observed state, for example bank profits, for all future times based on the current state. It will also show small changes in the state of the system create either small or big changes in the future depending on the model. In this research we develop a dynamical system of the form: d/D d t =f (D ,L ,rD,rL,r ), d/L d t =g (D ,L ,rD,rL,r ), Here D and rD are the volume of deposit and its rate, L and rL are the volume of loan and its rate, and r is the interbank market rate. There are parameters required in this model which give connections between two variables or between two derivative functions. In this paper we simulate the model for several parameters values. We do bifurcation analysis on the dynamics of the system in order to identify the appropriate parameters that control the stability behaviour of the system. The result shows that the system will have a limit cycle for small value of interest rate of loan, so the deposit and loan volumes are fluctuating and oscillating extremely. If the interest rate of loan is too high, the loan volume will be decreasing and vanish and the system will converge to its carrying capacity.

Examining the evidence for dynamical dark energy.

PubMed

Zhao, Gong-Bo; Crittenden, Robert G; Pogosian, Levon; Zhang, Xinmin

2012-10-26

We apply a new nonparametric Bayesian method for reconstructing the evolution history of the equation of state w of dark energy, based on applying a correlated prior for w(z), to a collection of cosmological data. We combine the latest supernova (SNLS 3 year or Union 2.1), cosmic microwave background, redshift space distortion, and the baryonic acoustic oscillation measurements (including BOSS, WiggleZ, and 6dF) and find that the cosmological constant appears consistent with current data, but that a dynamical dark energy model which evolves from w<-1 at z~0.25 to w>-1 at higher redshift is mildly favored. Estimates of the Bayesian evidence show little preference between the cosmological constant model and the dynamical model for a range of correlated prior choices. Looking towards future data, we find that the best fit models for current data could be well distinguished from the ΛCDM model by observations such as Planck and Euclid-like surveys.

Polaron dynamics with a multitude of Davydov D{sub 2} trial states

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

Zhou, Nengji; Department of Physics, Hangzhou Normal University, Hangzhou 310046; Huang, Zhongkai

2015-07-07

We propose an extension to the Davydov D{sub 2} Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the “multi-D{sub 2} Ansatz” is a linear combination of Davydov D{sub 2} trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been demonstrated in comparison with the usual Davydov trial states, i.e., the single D{sub 1} and D{sub 2} Ansätze. With an increase in the number ofmore » the Davydov D{sub 2} trial states in the multi-D{sub 2} Ansatz, deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.« less

DYNAMICS OF TURBULENT CONVECTION AND CONVECTIVE OVERSHOOT IN A MODERATE-MASS STAR

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

Kitiashvili, I. N.; Mansour, N. N.; Wray, A. A.

We present results of realistic three-dimensional (3D) radiative hydrodynamic simulations of the outer layers of a moderate-mass star (1.47 M {sub ⊙}), including the full convection zone, the overshoot region, and the top layers of the radiative zone. The simulation results show that the surface granulation has a broad range of scales, from 2 to 12 Mm, and that large granules are organized in well-defined clusters, consisting of several granules. Comparison of the mean structure profiles from 3D simulations with the corresponding one-dimensional (1D) standard stellar model shows an increase of the stellar radius by ∼800 km, as well as significantmore » changes in the thermodynamic structure and turbulent properties of the ionization zones. Convective downdrafts in the intergranular lanes between granulation clusters reach speeds of more than 20 km s{sup −1}, penetrate through the whole convection zone, hit the radiative zone, and form an 8 Mm thick overshoot layer. Contrary to semi-empirical overshooting models, our results show that the 3D dynamic overshoot region consists of two layers: a nearly adiabatic extension of the convection zone and a deeper layer of enhanced subadiabatic stratification. This layer is formed because of heating caused by the braking of the overshooting convective plumes. This effect has to be taken into account in stellar modeling and the interpretation of asteroseismology data. In particular, we demonstrate that the deviations of the mean structure of the 3D model from the 1D standard model of the same mass and composition are qualitatively similar to the deviations for the Sun found by helioseismology.« less

Model parameter learning using Kullback-Leibler divergence

NASA Astrophysics Data System (ADS)

Lin, Chungwei; Marks, Tim K.; Pajovic, Milutin; Watanabe, Shinji; Tung, Chih-kuan

2018-02-01

In this paper, we address the following problem: For a given set of spin configurations whose probability distribution is of the Boltzmann type, how do we determine the model coupling parameters? We demonstrate that directly minimizing the Kullback-Leibler divergence is an efficient method. We test this method against the Ising and XY models on the one-dimensional (1D) and two-dimensional (2D) lattices, and provide two estimators to quantify the model quality. We apply this method to two types of problems. First, we apply it to the real-space renormalization group (RG). We find that the obtained RG flow is sufficiently good for determining the phase boundary (within 1% of the exact result) and the critical point, but not accurate enough for critical exponents. The proposed method provides a simple way to numerically estimate amplitudes of the interactions typically truncated in the real-space RG procedure. Second, we apply this method to the dynamical system composed of self-propelled particles, where we extract the parameter of a statistical model (a generalized XY model) from a dynamical system described by the Viscek model. We are able to obtain reasonable coupling values corresponding to different noise strengths of the Viscek model. Our method is thus able to provide quantitative analysis of dynamical systems composed of self-propelled particles.

Sliding of proteins non-specifically bound to DNA: Brownian dynamics studies with coarse-grained protein and DNA models.

PubMed

Ando, Tadashi; Skolnick, Jeffrey

2014-12-01

DNA binding proteins efficiently search for their cognitive sites on long genomic DNA by combining 3D diffusion and 1D diffusion (sliding) along the DNA. Recent experimental results and theoretical analyses revealed that the proteins show a rotation-coupled sliding along DNA helical pitch. Here, we performed Brownian dynamics simulations using newly developed coarse-grained protein and DNA models for evaluating how hydrodynamic interactions between the protein and DNA molecules, binding affinity of the protein to DNA, and DNA fluctuations affect the one dimensional diffusion of the protein on the DNA. Our results indicate that intermolecular hydrodynamic interactions reduce 1D diffusivity by 30%. On the other hand, structural fluctuations of DNA give rise to steric collisions between the CG-proteins and DNA, resulting in faster 1D sliding of the protein. Proteins with low binding affinities consistent with experimental estimates of non-specific DNA binding show hopping along the CG-DNA. This hopping significantly increases sliding speed. These simulation studies provide additional insights into the mechanism of how DNA binding proteins find their target sites on the genome.

Role of core excitation in (d ,p ) transfer reactions

NASA Astrophysics Data System (ADS)

Deltuva, A.; Ross, A.; Norvaišas, E.; Nunes, F. M.

2016-10-01

Background: Recent work found that core excitations can be important in extracting structure information from (d ,p ) reactions. Purpose: Our objective is to systematically explore the role of core excitation in (d ,p ) reactions and to understand the origin of the dynamical effects. Method: Based on the particle-rotor model of n +10Be , we generate a number of models with a range of separation energies (Sn=0.1 -5.0 MeV), while maintaining a significant core excited component. We then apply the latest extension of the momentum-space-based Faddeev method, including dynamical core excitation in the reaction mechanism to all orders, to the 10Be(d ,p )11Be -like reactions, and study the excitation effects for beam energies Ed=15 -90 MeV. Results: We study the resulting angular distributions and the differences between the spectroscopic factor that would be extracted from the cross sections, when including dynamical core excitation in the reaction, and that of the original structure model. We also explore how different partial waves affect the final cross section. Conclusions: Our results show a strong beam-energy dependence of the extracted spectroscopic factors that become smaller for intermediate beam energies. This dependence increases for loosely bound systems.

2D model of plasma current sheath propagation in a Mather type plasma focus device

NASA Astrophysics Data System (ADS)

Mohamad, Saiful Najmee; Rashid, Natashah Abdul; Halim, Mohd Mahadi; Ali, Jalil

2018-06-01

Plasma focus device is initially developed by two known researchers back in the 1960s, Mather and Filippov. The interest on the research built due to its capability to produce high energetic neutron from a fusion reaction. The relevance of the research in Plasma Focus device remain after decade is because of its competence to produce multi radiation yield and its known physics during nanosecond of plasma compression remain open for discussed. In the recent years, the direction of the plasma research is in device optimisation, where many possible configurations have been present, discuss and highlighting its performance for differences conditions. The significant difference between the electrode configuration is the profile of the dynamics inductance. In this context, this paper comparatively discusses the 1D dynamics model of the plasma current sheath (PSC) propagation axially and radially with the 2D model. The 2D model algorithm for the PSC propagation is developed using macro (Excel) by incorporating a drag force to solve the momentum exchange of the PCS with neutral gas. The discharge current profile of both model successfully calibrated to agree with each other with 2% difference at 1.83 µs after discharge but with an expense of different assumption.

Development of a model forecasting Dermanyssus gallinae's population dynamics for advancing Integrated Pest Management in laying hen facilities.

PubMed

Mul, Monique F; van Riel, Johan W; Roy, Lise; Zoons, Johan; André, Geert; George, David R; Meerburg, Bastiaan G; Dicke, Marcel; van Mourik, Simon; Groot Koerkamp, Peter W G

2017-10-15

The poultry red mite, Dermanyssus gallinae, is the most significant pest of egg laying hens in many parts of the world. Control of D. gallinae could be greatly improved with advanced Integrated Pest Management (IPM) for D. gallinae in laying hen facilities. The development of a model forecasting the pests' population dynamics in laying hen facilities without and post-treatment will contribute to this advanced IPM and could consequently improve implementation of IPM by farmers. The current work describes the development and demonstration of a model which can follow and forecast the population dynamics of D. gallinae in laying hen facilities given the variation of the population growth of D. gallinae within and between flocks. This high variation could partly be explained by house temperature, flock age, treatment, and hen house. The total population growth variation within and between flocks, however, was in part explained by temporal variation. For a substantial part this variation was unexplained. A dynamic adaptive model (DAP) was consequently developed, as models of this type are able to handle such temporal variations. The developed DAP model can forecast the population dynamics of D. gallinae, requiring only current flock population monitoring data, temperature data and information of the dates of any D. gallinae treatment. Importantly, the DAP model forecasted treatment effects, while compensating for location and time specific interactions, handling the variability of these parameters. The characteristics of this DAP model, and its compatibility with different mite monitoring methods, represent progression from existing approaches for forecasting D. gallinae that could contribute to advancing improved Integrated Pest Management (IPM) for D. gallinae in laying hen facilities. Copyright © 2017 Elsevier B.V. All rights reserved.

Role of core excitation in ( d , p ) transfer reactions

DOE PAGES

Deltuva, A.; Ross, A.; Norvaišas, E.; ...

2016-10-24

In our recent work we found that core excitations can be important in extracting structure information from (d,p) reactions. Our objective is to systematically explore the role of core excitation in (d,p) reactions and to understand the origin of the dynamical effects. Based on the particle-rotor model of n+Be 10, we generate a number of models with a range of separation energies (S n=0.1–5.0 MeV), while maintaining a significant core excited component. We then apply the latest extension of the momentum-space-based Faddeev method, including dynamical core excitation in the reaction mechanism to all orders, to the Be 10(d,p)Be 11-like reactions,more » and study the excitation effects for beam energies E d=15–90 MeV. We study the resulting angular distributions and the differences between the spectroscopic factor that would be extracted from the cross sections, when including dynamical core excitation in the reaction, and that of the original structure model. We also explore how different partial waves affect the final cross section. Our results show a strong beam-energy dependence of the extracted spectroscopic factors that become smaller for intermediate beam energies. Finally, this dependence increases for loosely bound systems.« less

Numerical study of anomalous dynamic scaling behaviour of (1+1)-dimensional Das Sarma-Tamborenea model

NASA Astrophysics Data System (ADS)

Xun, Zhi-Peng; Tang, Gang; Han, Kui; Hao, Da-Peng; Xia, Hui; Zhou, Wei; Yang, Xi-Quan; Wen, Rong-Ji; Chen, Yu-Ling

2010-07-01

In order to discuss the finite-size effect and the anomalous dynamic scaling behaviour of Das Sarma-Tamborenea growth model, the (1+1)-dimensional Das Sarma-Tamborenea model is simulated on a large length scale by using the kinetic Monte-Carlo method. In the simulation, noise reduction technique is used in order to eliminate the crossover effect. Our results show that due to the existence of the finite-size effect, the effective global roughness exponent of the (1+1)-dimensional Das Sarma-Tamborenea model systematically decreases with system size L increasing when L > 256. This finding proves the conjecture by Aarao Reis[Aarao Reis F D A 2004 Phys. Rev. E 70 031607]. In addition, our simulation results also show that the Das Sarma-Tamborenea model in 1+1 dimensions indeed exhibits intrinsic anomalous scaling behaviour.

Low historical nitrogen deposition effect on carbon sequestration in the boreal zone

NASA Astrophysics Data System (ADS)

Fleischer, K.; Wârlind, D.; van der Molen, M. K.; Rebel, K. T.; Arneth, A.; Erisman, J. W.; Wassen, M. J.; Smith, B.; Gough, C. M.; Margolis, H. A.; Cescatti, A.; Montagnani, L.; Arain, A.; Dolman, A. J.

2015-12-01

Nitrogen (N) cycle dynamics and N deposition play an important role in determining the terrestrial biosphere's carbon (C) balance. We assess global and biome-specific N deposition effects on C sequestration rates with the dynamic global vegetation model LPJ-GUESS. Modeled CN interactions are evaluated by comparing predictions of the C and CN version of the model with direct observations of C fluxes from 68 forest FLUXNET sites. N limitation on C uptake reduced overestimation of gross primary productivity for boreal evergreen needleleaf forests from 56% to 18%, presenting the greatest improvement among forest types. Relative N deposition effects on C sequestration (dC/dN) in boreal, temperate, and tropical sites ranged from 17 to 26 kg C kg N-1 when modeled at site scale and were reduced to 12-22 kg C kg N-1 at global scale. We find that 19% of the recent (1990-2007) and 24% of the historical global C sink (1900-2006) was driven by N deposition effects. While boreal forests exhibit highest dC/dN, their N deposition-induced C sink was relatively low and is suspected to stay low in the future as no major changes in N deposition rates are expected in the boreal zone. N deposition induced a greater C sink in temperate and tropical forests, while predicted C fluxes and N-induced C sink response in tropical forests were associated with greatest uncertainties. Future work should be directed at improving the ability of LPJ-GUESS and other process-based ecosystem models to reproduce C cycle dynamics in the tropics, facilitated by more benchmarking data sets. Furthermore, efforts should aim to improve understanding and model representations of N availability (e.g., N fixation and organic N uptake), N limitation, P cycle dynamics, and effects of anthropogenic land use and land cover changes.

Experimental study and modelling of deuterium thermal release from Be-D co-deposited layers

NASA Astrophysics Data System (ADS)

Baldwin, M. J.; Schwarz-Selinger, T.; Doerner, R. P.

2014-07-01

A study of the thermal desorption of deuterium from 1 µm thick co-deposited Be-(0.1)D layers formed at 330 K by a magnetron sputtering technique is reported. A range of thermal desorption rates 0 ⩽ β ⩽ 1.0 K s-1 are explored with a view to studying the effectiveness of the proposed ITER wall and divertor bake procedure (β = 0 K s-1) to be carried out at 513 and 623 K. Fixed temperature bake durations up to 24 h are examined. The experimental thermal release data are used to validate a model input into the Tritium Migration and Analysis Program (TMAP-7). Good agreement with experiment is observed for a TMAP-7 model incorporating trap populations of activation energies for D release of 0.80 and 0.98 eV, and a dynamically computed surface D atomic to molecular recombination rate.

Simplification and analysis of models of calcium dynamics based on IP3-sensitive calcium channel kinetics.

PubMed

Tang, Y; Stephenson, J L; Othmer, H G

1996-01-01

We study the models for calcium (Ca) dynamics developed in earlier studies, in each of which the key component is the kinetics of intracellular inositol-1,4,5-trisphosphate-sensitive Ca channels. After rapidly equilibrating steps are eliminated, the channel kinetics in these models are represented by a single differential equation that is linear in the state of the channel. In the reduced kinetic model, the graph of the steady-state fraction of conducting channels as a function of log10(Ca) is a bell-shaped curve. Dynamically, a step increase in inositol-1,4,5-trisphosphate induces an incremental increase in the fraction of conducting channels, whereas a step increase in Ca can either potentiate or inhibit channel activation, depending on the Ca level before and after the increase. The relationships among these models are discussed, and experimental tests to distinguish between them are given. Under certain conditions the models for intracellular calcium dynamics are reduced to the singular perturbed form epsilon dx/d tau = f(x, y, p), dy/d tau = g(x, y, p). Phase-plane analysis is applied to a generic form of these simplified models to show how different types of Ca response, such as excitability, oscillations, and a sustained elevation of Ca, can arise. The generic model can also be used to study frequency encoding of hormonal stimuli, to determine the conditions for stable traveling Ca waves, and to understand the effect of channel properties on the wave speed.

The eigenmode perspective of NMR spin relaxation in proteins

NASA Astrophysics Data System (ADS)

Shapiro, Yury E.; Meirovitch, Eva

2013-12-01

We developed in recent years the two-body (protein and probe) coupled-rotator slowly relaxing local structure (SRLS) approach for elucidating protein dynamics from NMR spin relaxation. So far we used as descriptors the set of physical parameters that enter the SRLS model. They include the global (protein-related) diffusion tensor, D1, the local (probe-related) diffusion tensor, D2, and the local coupling/ordering potential, u. As common in analyzes based on mesoscopic dynamic models, these parameters have been determined with data-fitting techniques. In this study, we describe structural dynamics in terms of the eigenmodes comprising the SRLS time correlation functions (TCFs) generated by using the best-fit parameters as input to the Smoluchowski equation. An eigenmode is a weighted exponential with decay constant given by an eigenvalue of the Smoluchowski operator, and weighting factor determined by the corresponding eigenvector. Obviously, both quantities depend on the SRLS parameters as determined by the SRLS model. Unlike the set of best-fit parameters, the eigenmodes represent patterns of motion of the probe-protein system. The following new information is obtained for the typical probe, the 15N-1H bond. Two eigenmodes, associated with the protein and the probe, dominate when the time scale separation is large (i.e., D2 ≫ D1), the tensorial properties are simple, and the local potential is either very strong or very weak. When the potential exceeds these limits while the remaining conditions are preserved, new eigenmodes arise. The multi-exponentiality of the TCFs is associated in this case with the restricted nature of the local motion. When the time scale separation is no longer large, the rotational degrees of freedom of the protein and the probe become statistically dependent (coupled dynamically). The multi-exponentiality of the TCFs is associated in this case with the restricted nature of both the local and the global motion. The effects of local diffusion axiality, potential strength, and extent of mode-coupling on the eigenmode setup are investigated. We detect largely global motional or largely local motional eigenmodes. In addition, we detect mixed eigenmodes associated with correlated/prograde or anti-correlated/retrograde rotations of the global (D1) and local (D2) motional modes. The eigenmode paradigm is applied to N-H bond dynamics in the β-sheet residue K19, and the α-helix residue A34, of the third immunoglobulin-binding domain of streptococcal protein G. The largest contribution to the SRLS TCFs is made by mixed anti-correlated D1 and D2 eigenmodes. The next largest contribution is made by D1-dominated eigenmodes. Eigenmodes dominated by the local motion contribute appreciably to A34 and marginally to K19. Correlated D1 and D2 eigenmodes contribute exclusively to K19 and do not contribute above 1% to A34. The differences between K19 and A34 are delineated and rationalized in terms of the best-fit SRLS parameters and mode-mixing. It may be concluded that eigenmode analysis is complementary and supplementary to data-fitting-based analysis.

Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist

NASA Astrophysics Data System (ADS)

Marmolejo-Valencia, A. F.; Martínez-Mayorga, K.

2017-05-01

Modulation of opioid receptors is the primary choice for pain management and structural information studies have gained new horizons with the recently available X-ray crystal structures. Herkinorin is one of the most remarkable salvinorin A derivative with high affinity for the mu opioid receptor, moderate selectivity and lack of nitrogen atoms on its structure. Surprisingly, binding models for herkinorin are lacking. In this work, we explore binding models of herkinorin using automated docking, molecular dynamics simulations, free energy calculations and available experimental information. Our herkinorin D-ICM-1 binding model predicted a binding free energy of -11.52 ± 1.14 kcal mol-1 by alchemical free energy estimations, which is close to the experimental values -10.91 ± 0.2 and -10.80 ± 0.05 kcal mol-1 and is in agreement with experimental structural information. Specifically, D-ICM-1 molecular dynamics simulations showed a water-mediated interaction between D-ICM-1 and the amino acid H2976.52, this interaction coincides with the co-crystallized ligands. Another relevant interaction, with N1272.63, allowed to rationalize herkinorin's selectivity to mu over delta opioid receptors. Our suggested binding model for herkinorin is in agreement with this and additional experimental data. The most remarkable observation derived from our D-ICM-1 model is that herkinorin reaches an allosteric sodium ion binding site near N1503.35. Key interactions in that region appear relevant for the lack of β-arrestin recruitment by herkinorin. This interaction is key for downstream signaling pathways involved in the development of side effects, such as tolerance. Future SAR studies and medicinal chemistry efforts will benefit from the structural information presented in this work.

Coupling Osmolarity Dynamics within Human Tear Film on an Eye-Shaped Domain

NASA Astrophysics Data System (ADS)

Li, Longfei; Braun, R. J.; Driscoll, T. A.; Henshaw, W. D.; Banks, J. W.; King-Smith, P. E.

2013-11-01

The concentration of ions in the tear film (osmolarity) is a key variable in understanding dry eye symptoms and disease. We derived a mathematical model that couples osmolarity (treated as a single solute) and fluid dynamics within the tear film on a 2D eye-shaped domain. The model concerns the physical effects of evaporation, surface tension, viscosity, ocular surface wettability, osmolarity, osmosis and tear fluid supply and drainage. We solved the governing system of coupled nonlinear PDEs using the Overture computational framework developed at LLNL, together with a new hybrid time stepping scheme (using variable step BDF and RKC) that was added to the framework. Results of our numerical simulations show good agreement with existing 1D models (for both tear film and osmolarity dynamics) and provide new insight about the osmolarity distribution over the ocular surface during the interblink.

Dynamic RSA: Examining parasympathetic regulatory dynamics via vector-autoregressive modeling of time-varying RSA and heart period.

PubMed

Fisher, Aaron J; Reeves, Jonathan W; Chi, Cyrus

2016-07-01

Expanding on recently published methods, the current study presents an approach to estimating the dynamic, regulatory effect of the parasympathetic nervous system on heart period on a moment-to-moment basis. We estimated second-to-second variation in respiratory sinus arrhythmia (RSA) in order to estimate the contemporaneous and time-lagged relationships among RSA, interbeat interval (IBI), and respiration rate via vector autoregression. Moreover, we modeled these relationships at lags of 1 s to 10 s, in order to evaluate the optimal latency for estimating dynamic RSA effects. The IBI (t) on RSA (t-n) regression parameter was extracted from individual models as an operationalization of the regulatory effect of RSA on IBI-referred to as dynamic RSA (dRSA). Dynamic RSA positively correlated with standard averages of heart rate and negatively correlated with standard averages of RSA. We propose that dRSA reflects the active downregulation of heart period by the parasympathetic nervous system and thus represents a novel metric that provides incremental validity in the measurement of autonomic cardiac control-specifically, a method by which parasympathetic regulatory effects can be measured in process. © 2016 Society for Psychophysiological Research.

Optimal modeling of 1D azimuth correlations in the context of Bayesian inference

NASA Astrophysics Data System (ADS)

De Kock, Michiel B.; Eggers, Hans C.; Trainor, Thomas A.

2015-09-01

Analysis and interpretation of spectrum and correlation data from high-energy nuclear collisions is currently controversial because two opposing physics narratives derive contradictory implications from the same data, one narrative claiming collision dynamics is dominated by dijet production and projectile-nucleon fragmentation, the other claiming collision dynamics is dominated by a dense, flowing QCD medium. Opposing interpretations seem to be supported by alternative data models, and current model-comparison schemes are unable to distinguish between them. There is clearly need for a convincing new methodology to break the deadlock. In this study we introduce Bayesian inference (BI) methods applied to angular correlation data as a basis to evaluate competing data models. For simplicity the data considered are projections of two-dimensional (2D) angular correlations onto a 1D azimuth from three centrality classes of 200-GeV Au-Au collisions. We consider several data models typical of current model choices, including Fourier series (FS) and a Gaussian plus various combinations of individual cosine components. We evaluate model performance with BI methods and with power-spectrum analysis. We find that FS-only models are rejected in all cases by Bayesian analysis, which always prefers a Gaussian. A cylindrical quadrupole cos(2 ϕ ) is required in some cases but rejected for 0%-5%-central Au-Au collisions. Given a Gaussian centered at the azimuth origin, "higher harmonics" cos(m ϕ ) for m >2 are rejected. A model consisting of Gaussian +dipole cos(ϕ )+quadrupole cos(2 ϕ ) provides good 1D data descriptions in all cases.

NMR relaxation rate in quasi one-dimensional antiferromagnets

NASA Astrophysics Data System (ADS)

Capponi, Sylvain; Dupont, Maxime; Laflorencie, Nicolas; Sengupta, Pinaki; Shao, Hui; Sandvik, Anders W.

We compare results of different numerical approaches to compute the NMR relaxation rate 1 /T1 in quasi one-dimensional (1d) antiferromagnets. In the purely 1d regime, recent numerical simulations using DMRG have provided the full crossover behavior from classical regime at high temperature to universal Tomonaga-Luttinger liquid at low-energy (in the gapless case) or activated behavior (in the gapped case). For quasi 1d models, we can use mean-field approaches to reduce the problem to a 1d one that can be studied using DMRG. But in some cases, we can also simulate the full microscopic model using quantum Monte-Carlo techniques. This allows to compute dynamical correlations in imaginary time and we will discuss recent advances to perform stochastic analytic continuation to get real frequency spectra. Finally, we connect our results to experiments on various quasi 1d materials.

Application of an unstructured 3D finite volume numerical model to flows and salinity dynamics in the San Francisco Bay-Delta

USGS Publications Warehouse

Martyr-Koller, R.C.; Kernkamp, H.W.J.; Van Dam, Anne A.; Mick van der Wegen,; Lucas, Lisa; Knowles, N.; Jaffe, B.; Fregoso, T.A.

2017-01-01

A linked modeling approach has been undertaken to understand the impacts of climate and infrastructure on aquatic ecology and water quality in the San Francisco Bay-Delta region. The Delft3D Flexible Mesh modeling suite is used in this effort for its 3D hydrodynamics, salinity, temperature and sediment dynamics, phytoplankton and water-quality coupling infrastructure, and linkage to a habitat suitability model. The hydrodynamic model component of the suite is D-Flow FM, a new 3D unstructured finite-volume model based on the Delft3D model. In this paper, D-Flow FM is applied to the San Francisco Bay-Delta to investigate tidal, seasonal and annual dynamics of water levels, river flows and salinity under historical environmental and infrastructural conditions. The model is driven by historical winds, tides, ocean salinity, and river flows, and includes federal, state, and local freshwater withdrawals, and regional gate and barrier operations. The model is calibrated over a 9-month period, and subsequently validated for water levels, flows, and 3D salinity dynamics over a 2 year period.Model performance was quantified using several model assessment metrics and visualized through target diagrams. These metrics indicate that the model accurately estimated water levels, flows, and salinity over wide-ranging tidal and fluvial conditions, and the model can be used to investigate detailed circulation and salinity patterns throughout the Bay-Delta. The hydrodynamics produced through this effort will be used to drive affiliated sediment, phytoplankton, and contaminant hindcast efforts and habitat suitability assessments for fish and bivalves. The modeling framework applied here will serve as a baseline to ultimately shed light on potential ecosystem change over the current century.

Application of an unstructured 3D finite volume numerical model to flows and salinity dynamics in the San Francisco Bay-Delta

NASA Astrophysics Data System (ADS)

Martyr-Koller, R. C.; Kernkamp, H. W. J.; van Dam, A.; van der Wegen, M.; Lucas, L. V.; Knowles, N.; Jaffe, B.; Fregoso, T. A.

2017-06-01

A linked modeling approach has been undertaken to understand the impacts of climate and infrastructure on aquatic ecology and water quality in the San Francisco Bay-Delta region. The Delft3D Flexible Mesh modeling suite is used in this effort for its 3D hydrodynamics, salinity, temperature and sediment dynamics, phytoplankton and water-quality coupling infrastructure, and linkage to a habitat suitability model. The hydrodynamic model component of the suite is D-Flow FM, a new 3D unstructured finite-volume model based on the Delft3D model. In this paper, D-Flow FM is applied to the San Francisco Bay-Delta to investigate tidal, seasonal and annual dynamics of water levels, river flows and salinity under historical environmental and infrastructural conditions. The model is driven by historical winds, tides, ocean salinity, and river flows, and includes federal, state, and local freshwater withdrawals, and regional gate and barrier operations. The model is calibrated over a 9-month period, and subsequently validated for water levels, flows, and 3D salinity dynamics over a 2 year period. Model performance was quantified using several model assessment metrics and visualized through target diagrams. These metrics indicate that the model accurately estimated water levels, flows, and salinity over wide-ranging tidal and fluvial conditions, and the model can be used to investigate detailed circulation and salinity patterns throughout the Bay-Delta. The hydrodynamics produced through this effort will be used to drive affiliated sediment, phytoplankton, and contaminant hindcast efforts and habitat suitability assessments for fish and bivalves. The modeling framework applied here will serve as a baseline to ultimately shed light on potential ecosystem change over the current century.

Joint PET-MR respiratory motion models for clinical PET motion correction

NASA Astrophysics Data System (ADS)

Manber, Richard; Thielemans, Kris; Hutton, Brian F.; Wan, Simon; McClelland, Jamie; Barnes, Anna; Arridge, Simon; Ourselin, Sébastien; Atkinson, David

2016-09-01

Patient motion due to respiration can lead to artefacts and blurring in positron emission tomography (PET) images, in addition to quantification errors. The integration of PET with magnetic resonance (MR) imaging in PET-MR scanners provides complementary clinical information, and allows the use of high spatial resolution and high contrast MR images to monitor and correct motion-corrupted PET data. In this paper we build on previous work to form a methodology for respiratory motion correction of PET data, and show it can improve PET image quality whilst having minimal impact on clinical PET-MR protocols. We introduce a joint PET-MR motion model, using only 1 min per PET bed position of simultaneously acquired PET and MR data to provide a respiratory motion correspondence model that captures inter-cycle and intra-cycle breathing variations. In the model setup, 2D multi-slice MR provides the dynamic imaging component, and PET data, via low spatial resolution framing and principal component analysis, provides the model surrogate. We evaluate different motion models (1D and 2D linear, and 1D and 2D polynomial) by computing model-fit and model-prediction errors on dynamic MR images on a data set of 45 patients. Finally we apply the motion model methodology to 5 clinical PET-MR oncology patient datasets. Qualitative PET reconstruction improvements and artefact reduction are assessed with visual analysis, and quantitative improvements are calculated using standardised uptake value (SUVpeak and SUVmax) changes in avid lesions. We demonstrate the capability of a joint PET-MR motion model to predict respiratory motion by showing significantly improved image quality of PET data acquired before the motion model data. The method can be used to incorporate motion into the reconstruction of any length of PET acquisition, with only 1 min of extra scan time, and with no external hardware required.

Multiyear Statistics of 2-D Shortwave Radiative Effects at Three ARM Sites

NASA Technical Reports Server (NTRS)

Varnai, Tamas

2010-01-01

This study examines the importance of horizontal photon transport effects, which are not considered in the 1-D calculations of solar radiative heating used by most atmospheric dynamical models. In particular, the paper analyzes the difference between 2-D and 1-D radiative calculations for 2-D vertical cross-sections of clouds that were observed at three sites over 2- to 3-year periods. The results show that 2-D effects increase multiyear 24-hour average total solar absorption by about 4.1 W/sq m, 1.2 W/sq m, and 0.3 W/sq m at a tropical, mid-latitude, and arctic site, respectively. However, 2-D effects are often much larger than these average values, especially for high sun and for convective clouds. The results also reveal a somewhat unexpected behavior, that horizontal photon transport often enhances solar heating even for oblique sun. These findings underscore the need for fast radiation calculation methods that can allow atmospheric dynamical simulations to consider the inherently multidimensional nature of shortwave radiative processes.

Dynamical History Of The Local Group In ΛCDM slowromancapii@ - Including External Perturbers In 3D

NASA Astrophysics Data System (ADS)

Banik, Indranil; Zhao, Hongsheng

2017-05-01

We attempt to fit the observed radial velocities (RVs) of ˜30 Local Group (LG) galaxies using a 3D dynamical model of it and its immediate environment within the context of the standard cosmological paradigm, Λ cold dark matter (CDM). This extends and confirms the basic results of our previous axisymmetric investigation of the LG. We find that there remains a tendency for observed RVs to exceed those predicted by our best-fitting model. The typical mismatch is slightly higher than in our 2D model, with a root mean square value of ˜50 km s-1. Our main finding is that including the 3D distribution of massive perturbing dark matter haloes is unlikely to help greatly with the high-velocity galaxy problem. None the less, the 2D and 3D results differ in several other ways such as which galaxies' RVs are most problematic and the preferred values of parameters common to both models. The anomalously high RVs of several LG dwarfs may be better explained if the Milky Way (MW) and Andromeda (M31) were once moving much faster than in our models. This would allow LG dwarfs to gain very high RVs via gravitational slingshot encounters with a massive fast-moving galaxy. Such a scenario is possible in some modified gravity theories, especially those that require the MW and M31 to have previously undergone a close flyby. In a ΛCDM context, however, this scenario is not feasible as the resulting dynamical friction would cause a rapid merger.

Modeling dynamic stall on wind turbine blades under rotationally augmented flow fields

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

Guntur, S.; Schreck, S.; Sorensen, N. N.

It is well known that airfoils under unsteady flow conditions with a periodically varying angle of attack exhibit aerodynamic characteristics different from those under steady flow conditions, a phenomenon commonly known as dynamic stall. It is also well known that the steady aerodynamic characteristics of airfoils in the inboard region of a rotating blade differ from those under steady two-dimensional (2D) flow conditions, a phenomenon commonly known as rotational augmentation. This paper presents an investigation of these two phenomena together in the inboard parts of wind turbine blades. This analysis is carried out using data from three sources: (1) themore » National Renewable Energy Laboratory’s Unsteady Aerodynamics Experiment Phase VI experimental data, including constant as well as continuously pitching blade conditions during axial operation, (2) data from unsteady Delayed Detached Eddy Simulations (DDES) carried out using the Technical University of Denmark’s in-house flow solver Ellipsys3D, and (3) data from a simplified model based on the blade element momentum method with a dynamic stall subroutine that uses rotationally augmented steady-state polars obtained from steady Phase VI experimental sequences, instead of the traditional 2D nonrotating data. The aim of this work is twofold. First, the blade loads estimated by the DDES simulations are compared to three select cases of the N sequence experimental data, which serves as a validation of the DDES method. Results show reasonable agreement between the two data in two out of three cases studied. Second, the dynamic time series of the lift and the moment polars obtained from the experiments are compared to those from the dynamic stall subroutine that uses the rotationally augmented steady polars. This allowed the differences between the stall phenomenon on the inboard parts of harmonically pitching blades on a rotating wind turbine and the classic dynamic stall representation in 2D flow to be investigated. Results from the dynamic stall subroutine indicated a good qualitative agreement between the model and the experimental data in many cases, which suggests that the current 2D dynamic stall model as used in BEM-based aeroelastic codes may provide a reasonably accurate representation of three-dimensional rotor aerodynamics when used in combination with a robust rotational augmentation model.« less

Impact of Basal Hydrology Near Grounding Lines: Results from the MISMIP-3D and MISMIP+ Experiments Using the Community Ice Sheet Model

NASA Astrophysics Data System (ADS)

Leguy, G.; Lipscomb, W. H.; Asay-Davis, X.

2017-12-01

Ice sheets and ice shelves are linked by the transition zone, the region where the grounded ice lifts off the bedrock and begins to float. Adequate resolution of the transition zone is necessary for numerically accurate ice sheet-ice shelf simulations. In previous work we have shown that by using a simple parameterization of the basal hydrology, a smoother transition in basal water pressure between floating and grounded ice improves the numerical accuracy of a one-dimensional vertically integrated fixed-grid model. We used a set of experiments based on the Marine Ice Sheet Model Intercomparison Project (MISMIP) to show that reliable grounding-line dynamics at resolutions 1 km is achievable. In this presentation we use the Community Ice Sheet Model (CISM) to demonstrate how the representation of basal lubrication impacts three-dimensional models using the MISMIP-3D and MISMIP+ experiments. To this end we will compare three different Stokes approximations: the Shallow Shelf Approximation (SSA), a depth-integrated higher-order approximation, and the Blatter-Pattyn model. The results from our one-dimensional model carry over to the 3-D models; a resolution of 1 km (and in some cases 2 km) remains sufficient to accurately simulate grounding-line dynamics.

Temperature influence on Hadley cell dynamics

NASA Astrophysics Data System (ADS)

Molnos, S.

2016-12-01

Over the last decades, satellite observations indicate that the Hadley cells have widened and possibly also intensified [1,2]. This might lead to a shift of fertile habitats with implications for biodiversity and agriculture [3]. Causes for these observed changes are uncertain and the possible role of global warming is debated. To better understand the key dynamical forcings involved, we investigate Hadley cell dynamics with an idealized atmosphere model [4,5] and compare its results with reanalysis data. This statistical-dynamical atmosphere model (SDAM) is based on time-averaged equations, and therefore much faster than the more widely used Atmospheric general circulations models (AGCMs).With SDAMS it is possible to perform climate simulations up to multi-millennia timescales. Here, we employ it to study the dominant processes related to the observed strengthening and widening of the Hadley cell using a very large ensemble sensitivity experiment testing the following possible underlying drivers: meridional temperature gradient, temperature anomaly and global mean temperature GMT. Interestingly, whereas the width of the Hadley cell depends nonlinearly on the temperature gradient, while its Intensification is nearly independent on temperature gradient. In contrast, a larger GMT always leads to an intensified Hadley cell. References: [1] Mitas, C. M.: Has the Hadley cell been strengthening in recent decades?, Geophys. Res. Lett., 32(3), 2005. [2] Seidel, D., Fu, Q., Randel, W. and Reichler, T.: Widening of the tropical belt in a changing climate, Nat. Geosci., 1(1), 21-248, 2008. [3] Heffernan, O.: The Mystery of Expanding Tropics, Nature, 530, 20-22, 2016. [4] Coumou, D., Petoukhov, V. and Eliseev, A. V.: Three-dimensional parameterizations of the synoptic scale kinetic energy and momentum flux in the Earth's atmosphere, Nonlinear Process. Geophys., 18(6), 807-827, 2011. [5] Eliseev, A. V., Coumou, D., Chernokulsky, A. V., Petoukhov, V. and Petri, S.: Scheme for calculation of multi-layer cloudiness and precipitation for climate models of intermediate complexity, Geosci. Model Dev., 6(5), 1745-1765, 2013.

Enhanced understanding of the MHD dynamics and ELM control experiments in KSTAR

NASA Astrophysics Data System (ADS)

Park, Hyeon K.

2013-10-01

In KSTAR, H-mode discharges have been achieved reliably at toroidal fields from 1.4 to 3.5 T with a heating power of ~ 5 MW. Using real-time plasma shape control the flattop time in H-mode has been extended to over ~ 16 s at 600 kA in the 2012 campaign and the extended plasma operation boundary has surpassed the n = 1 no-wall limit with βN /li up to 4.1. In order to achieve a high beta steady state operation in KSTAR, establishment of predictive MHD simulation and first-principle-based control of the harmful MHD are the first steps. Visualization of MHD dynamics via a 2-D Electron Cyclotron Emission Imaging (ECEI) has significantly enhanced the level of understanding of the MHD dynamics. Following the first 2-D ELM measurements in H-mode plasmas in KSTAR the measured 2-D ELM images were compared with synthetic images from the BOUT + + code. The physics of ELMs is characterized based on a wide range of measured mode numbers (n, m) local magnetic shear and pressure gradients. The observed ELM dynamics during control experiments have been enlightening and consistent with the stability models. Near the q ~ 2 surface, the island width and Δ' of the m = 2 tearing mode have been verified through the modified Rutherford model based on the 2-D images. With the aid of a second (toroidally separated) ECEI system installed in the 2012 KSTAR campaign, a 3-D reconstruction of the MHD instabilities has allowed further validation of the computed magnetic field pitch angles, rotation speeds, and toroidal asymmetries of the MHDs Work supported by NRF of Korea under contract No. 20120005920 and the U.S. DoE under contract No. DE-FG-02-99ER54531.

Experimental Analysis of the Vorticity and Turbulent Flow Dynamics of a Pitching Airfoil at Realistic Flight Conditions

DTIC Science & Technology

2007-08-31

Element type Hex, independent meshing, Linear 3D stress Hex, independent meshing, Linear 3D stress 1 English Units were used in ABAQUS The NACA...Flow Freestream Condition Instrumentation Test section conditions were measured using a Druck DPI 203 digital pressure gage and an Omega Model 199...temperature gage. The Druck pressure gage measures the set dynamic pressure within 0.08%± of full scale, and the Omega thermometer is accurate to

123/125I-labelled 2-iodo-L: -phenylalanine and 2-iodo-D: -phenylalanine: comparative uptake in various tumour types and biodistribution in mice.

PubMed

Kersemans, Veerle; Cornelissen, Bart; Kersemans, Ken; Bauwens, Matthias; Dierckx, Rudi A; De Spiegeleer, Bart; Mertens, John; Slegers, Guido

2006-08-01

In vitro in the R1M cell model and in vivo in the R1M tumour-bearing athymic model, both [(123)I]-2-iodo-L: -phenylalanine and [(123)I]-2-iodo-D: -phenylalanine have shown promising results as tumour diagnostic agents for SPECT. In order to compare these two amino acid analogues and to examine whether the observed characteristics could be generalised, both isomers were evaluated in various tumour models. Transport type characterisation in vitro in A549, A2058, C6, C32, Capan2, EF43fgf4, HT29 and R1M cells with [(123)I]-2-iodo-L: -phenylalanine was performed using the method described by Shotwell et al. Subsequently, [(123)I]-2-iodo-L: -phenylalanine and [(123)I]-2-iodo-D: -phenylalanine tumour uptake and biodistribution were evaluated using dynamic planar imaging and/or dissection in A549, A2058, C6, C32, Capan2, EF43fgf4, HT29 and R1M inoculated athymic mice. Two-compartment blood modelling of the imaging results was performed. In vitro testing demonstrated that [(123)I]-2-iodo-L: -phenylalanine was transported in all tumour cell lines by LAT1. In all tumour models, the two amino acid analogues showed the same general biodistribution characteristics: high and specific tumour uptake and renal tracer clearance. Two-compartment modelling revealed that the D: -isomer showed a faster blood clearance together with a faster distribution to the peripheral compartment in comparison with [(123)I]-2-iodo-L: -phenylalanine. [(123)I]-2-iodo-L: -phenylalanine and its D: -isomer are promising tumour diagnostic agents for dynamic planar imaging. They showed a high and similar uptake in all tested tumours. [(123)I]-2-iodo-D: -phenylalanine showed better tracer characteristics concerning radiation dose to other organs.

The long noncoding RNA landscape of neuroendocrine prostate cancer and its clinical implications.

PubMed

Ramnarine, Varune Rohan; Alshalalfa, Mohammed; Mo, Fan; Nabavi, Noushin; Erho, Nicholas; Takhar, Mandeep; Shukin, Robert; Brahmbhatt, Sonal; Gawronski, Alexander; Kobelev, Maxim; Nouri, Mannan; Lin, Dong; Tsai, Harrison; Lotan, Tamara L; Karnes, R Jefferey; Rubin, Mark A; Zoubeidi, Amina; Gleave, Martin E; Sahinalp, Cenk; Wyatt, Alexander W; Volik, Stanislav V; Beltran, Himisha; Davicioni, Elai; Wang, Yuzhuo; Collins, Colin C

2018-05-10

Treatment induced neuroendocrine prostate cancer (tNEPC) is an aggressive variant of late-stage metastatic castrate resistant (mCRPC) prostate cancer that commonly arises through neuroendocrine transdifferentiation (NEtD). Treatment options are limited, ineffective, and for most patients, results in death in less than a year. We previously developed a first-in-field patient-derived xenograft (PDX) model of NEtD. Longitudinal deep transcriptome profiling of this model enabled monitoring of dynamic transcriptional changes during NEtD and in the context of androgen deprivation. Long non-coding RNA (lncRNA) are implicated in cancer where they can control gene regulation. Until now the expression of lncRNAs during NEtD and their clinical associations were unexplored. We implemented a next-generation sequence analysis pipeline that can detect transcripts at low expression levels and built a genome-wide catalogue (n = 37,749) of lncRNAs. We applied this pipeline to 927 clinical samples and our high fidelity NEtD model LTL331 and identified 821 lncRNAs in NEPC. Among these are 122 lncRNAs that robustly distinguish NEPC from prostate adenocarcinoma (AD) patient tumours. The highest expressed lncRNAs within this signature are H19, LINC00617, and SSTR5-AS1. Another 742 are associated with the NEtD process and fall into four distinct patterns of expression (NEtD lncRNA Class I, II, III, and IV) in our PDX model and clinical samples. Each class has significant (z-scores>2) and unique enrichment for transcription factor binding site (TFBS) motifs in their sequences. Enriched TFBS include (1) TP53 and BRN1 in Class I, (2) ELF5, SPIC, and HOXD1 in Class II, (3) SPDEF in Class III, (4) HSF1 and FOXA1 in Class IV, and (5) TWIST1 when merging Class III with IV. Common TFBS in all NEtD lncRNA were also identified and include, E2F, REST, PAX5, PAX9, and STAF. Interrogation of the top deregulated candidates (n = 100) in radical prostatectomy adenocarcinoma samples with long-term follow-up (median 18 years) revealed significant clinicopathological associations. Specifically, we identified 25 that are associated with rapid metastasis following androgen deprivation therapy (ADT). Two of these lncRNAs (SSTR5-AS1 and LINC00514) stratified patients undergoing ADT based on patient outcome. To date, a comprehensive characterization of the dynamic landscape of lncRNAs during the NEtD process has not been performed. A temporal analysis of the PDX-based NEtD model has for the first time provided this dynamic landscape. TFBS analysis identified NEPC-related TF motifs present within the NEtD lncRNA sequences, suggesting functional roles for these lncRNAs in NEPC pathogenesis. Furthermore, select NEtD lncRNAs appear to be associated with metastasis and patients receiving ADT. Treatment-related metastasis is a clinical consequence of NEPC tumours. Top candidate lncRNAs FENDRR, H19, LINC00514, LINC00617, and SSTR5-AS1 identified in this study are implicated in the development of NEPC. We present here for the first time a genome-wide catalogue of NEtD lncRNAs that characterize the transdifferentiation process and a robust NEPC lncRNA patient expression signature. To accomplish this, we carried out the largest integrative study that applied a PDX NEtD model to clinical samples. These NEtD and NEPC lncRNAs are strong candidates for clinical biomarkers and therapeutic targets and warrant further investigation.

Improved Healing of Large, Osseous, Segmental Defects by Reverse Dynamization: Evaluation in a Sheep Model

DTIC Science & Technology

2015-10-01

practical examination of current methods,” J. Biomech., Oct. 2015. [8] R. J. Nesbitt, S . T. Herfat, D. V. Boguszewski, A . J. Engel, M . T. Galloway, and J... a Sheep Model 5b. GRANT NUMBER W81XWH-13-1-0324 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR( S ) Christopher H. Evans, Ph.D. 5d. PROJECT NUMBER...interfragmentary movement ( IFM ) through the separated bone cortices (fracture gap). In research funded by a CDMRP Idea Development Award, we used a

Time-reversal breaking in QCD4, walls, and dualities in 2 + 1 dimensions

NASA Astrophysics Data System (ADS)

Gaiotto, Davide; Komargodski, Zohar; Seiberg, Nathan

2018-01-01

We study SU( N ) Quantum Chromodynamics (QCD) in 3+1 dimensions with N f degenerate fundamental quarks with mass m and a θ-parameter. For generic m and θ the theory has a single gapped vacuum. However, as θ is varied through θ = π for large m there is a first order transition. For N f = 1 the first order transition line ends at a point with a massless η' particle (for all N ) and for N f > 1 the first order transition ends at m = 0, where, depending on the value of N f , the IR theory has free Nambu-Goldstone bosons, an interacting conformal field theory, or a free gauge theory. Even when the 4 d bulk is smooth, domain walls and interfaces can have interesting phase transitions separating different 3 d phases. These turn out to be the phases of the recently studied 3 d Chern-Simons matter theories, thus relating the dynamics of QCD4 and QCD3, and, in particular, making contact with the recently discussed dualities in 2+1 dimensions. For example, when the massless 4 d theory has an SU( N f ) sigma model, the domain wall theory at low (nonzero) mass supports a 3 d massless CP^{N_f-1} nonlinear σ-model with a Wess-Zumino term, in agreement with the conjectured dynamics in 2+1 dimensions.

Using Flux Site Observations to Calibrate Root System Architecture Stencils for Water Uptake of Plant Functional Types in Land Surface Models.

NASA Astrophysics Data System (ADS)

Bouda, M.

2017-12-01

Root system architecture (RSA) can significantly affect plant access to water, total transpiration, as well as its partitioning by soil depth, with implications for surface heat, water, and carbon budgets. Despite recent advances in land surface model (LSM) descriptions of plant hydraulics, RSA has not been included because of its three-dimensional complexity, which makes RSA modelling generally too computationally costly. This work builds upon the recently introduced "RSA stencil," a process-based 1D layered model that captures the dynamic shifts in water potential gradients of 3D RSA in response to heterogeneous soil moisture profiles. In validations using root systems calibrated to the rooting profiles of four plant functional types (PFT) of the Community Land Model, the RSA stencil predicts plant water potentials within 2% of the outputs of full 3D models, despite its trivial computational cost. In transient simulations, the RSA stencil yields improved predictions of water uptake and soil moisture profiles compared to a 1D model based on root fraction alone. Here I show how the RSA stencil can be calibrated to time-series observations of soil moisture and transpiration to yield a water uptake PFT definition for use in terrestrial models. This model-data integration exercise aims to improve LSM predictions of soil moisture dynamics and, under water-limiting conditions, surface fluxes. These improvements can be expected to significantly impact predictions of downstream variables, including surface fluxes, climate-vegetation feedbacks and soil nutrient cycling.

Modeling of methanol decomposition on Pt/CeO2/ZrO2 catalyst in a packed bed microreactor

NASA Astrophysics Data System (ADS)

Pohar, Andrej; Belavič, Darko; Dolanc, Gregor; Hočevar, Stanko

2014-06-01

Methanol decomposition on Pt/CeO2/ZrO2 catalyst is studied inside a packed bed microreactor in the temperature range of 300-380 °C. The microreactor is fabricated using low-temperature co-fired ceramic (LTCC) technology, which is well suited for the production of relatively complex three-dimensional structures. It is packed with 2 wt% Pt-CeO2 catalyst, which is deposited onto ZrO2 spherical particles. A 1D mathematical model, which incorporates diffusion, convection and mass transfer through the boundary layer to the catalyst particles, as well as a 3D computational fluid dynamics model, are developed to describe the methanol decomposition process inside the packed bed. The microreactor exhibits reliable operation and no catalyst deactivation was observed during three months of experimentation. A comparison between the 1D mathematical model and the 3D model, considering the full 3D geometry of the microreactor is made and the differences between the models are identified and evaluated.

Dynamics analysis of epidemic and information spreading in overlay networks.

PubMed

Liu, Guirong; Liu, Zhimei; Jin, Zhen

2018-05-07

We establish an SIS-UAU model to present the dynamics of epidemic and information spreading in overlay networks. The overlay network is represented by two layers: one where the dynamics of the epidemic evolves and another where the information spreads. We theoretically derive the explicit formulas for the basic reproduction number of awareness R 0 a by analyzing the self-consistent equation and the basic reproduction number of disease R 0 d by using the next generation matrix. The formula of R 0 d shows that the effect of awareness can reduce the basic reproduction number of disease. In particular, when awareness does not affect epidemic spreading, R 0 d is shown to match the existing theoretical results. Furthermore, we demonstrate that the disease-free equilibrium is globally asymptotically stable if R 0 d <1; and the endemic equilibrium is globally asymptotically stable if R 0 d >1. Finally, numerical simulations show that information plays a vital role in preventing and controlling disease and effectively reduces the final disease scale. Copyright © 2018 Elsevier Ltd. All rights reserved.

Metastability and nucleation in the 2D-Potts ferromagnet

NASA Astrophysics Data System (ADS)

de Berganza, Miguel Ibáñez

2009-01-01

The nature of the temperature-driven transition of the 2D q>4-Potts model, and the associated metastability, are studied. The problem was firstly investigated by Binder [1,2] in 1981, who discussed the existence of metastable states in a temperature interval below the critical point, which is first-order for q>4. Starting from the droplet expansion theory for the 2D Potts condensation point (Meunier & Morel, 2000 [3]), we compare the metastability derived from the theory with the dynamic metastability found with a local updating rule dynamics. The results are interpreted in terms of the microscopic mechanisms of nucleation, and compared to those described by Classical Nucleation Theory for the Ising model in an external field, which result to be different in several aspects.

Interfacing the NRL 1-D High Vertical Resolution Aerosol Model with COAMPS

DTIC Science & Technology

2006-09-30

model integrated with mesoscale meterological data to study marine boundary layer aerosol dynamics, J. Geophys. Res., in press, 2006. Hoppel, W. A...W.A. Hoppel, J.J. Shi: A one-dimensional sectional aerosol model integrated with mesoscale meterological data to study marine boundary layer aerosol

Attosecond sublevel beating and nonlinear dressing on the 3d-to-5p and 3p-to-5s core-transitions at 91.3 eV and 210.4 eV in krypton.

PubMed

Seres, Enikoe; Seres, Jozsef; Namba, Shinichi; Afa, John; Serrat, Carles

2017-12-11

Applying extreme ultraviolet (XUV) transient absorption spectroscopy, the dynamics of the two laser dressed transitions 3d 5/2 -to-5p 3/2 and 3p 3/2 -to-5s 1/2 at photon energies of 91.3 eV and 210.4 eV were examined with attosecond temporal resolution. The dressing process was modeled with density matrix equations which are found to describe very accurately both the experimentally observed transmission dynamics and the linear and nonlinear dressing oscillations at 0.75 PHz and 1.5 PHz frequencies. Furthermore, using Fourier transform XUV spectroscopy, quantum beats from the 3d 5/2 -3d 3/2 and 3p 3/2 -3p 1/2 sublevels at 0.3 PHz and 2.0 PHz were experimentally identified and resolved.

A novel approach to model dynamic flow interactions between storm sewer system and overland surface for different land covers in urban areas

NASA Astrophysics Data System (ADS)

Chang, Tsang-Jung; Wang, Chia-Ho; Chen, Albert S.

2015-05-01

In this study, we developed a novel approach to simulate dynamic flow interactions between storm sewers and overland surface for different land covers in urban areas. The proposed approach couples the one-dimensional (1D) sewer flow model (SFM) and the two-dimensional (2D) overland flow model (OFM) with different techniques depending on the land cover type of the study areas. For roads, pavements, plazas, and so forth where rainfall becomes surface runoff before entering the sewer system, the rainfall-runoff process is simulated directly in the 2D OFM, and the runoff is drained to the sewer network via inlets, which is regarded as the input to 1D SFM. For green areas on which rainfall falls into the permeable ground surface and the generated direct runoff traverses terrain, the deduction rate is applied to the rainfall for reflecting the soil infiltration in the 2D OFM. For flat building roofs with drainage facilities allowing rainfall to drain directly from the roof to sewer networks, the rainfall-runoff process is simulated using the hydrological module in the 1D SFM where no rainfall is applied to these areas in the 2D OFM. The 1D SFM is used for hydraulic simulations in the sewer network. Where the flow in the drainage network exceeds its capacity, a surcharge occurs and water may spill onto the ground surface if the pressure head in a manhole exceeds the ground elevation. The overflow discharge from the sewer system is calculated by the 1D SFM and considered a point source in the 2D OFM. The overland flow will return into the sewer network when it reaches an inlet that connects to an un-surcharged manhole. In this case, the inlet is considered as a point sink in the 2D OFM and an inflow to a manhole in the 1D SFM. The proposed approach was compared to other five urban flood modelling techniques with four rainfall events that had previously recorded inundation areas. The merits and drawbacks of each modelling technique were compared and discussed. Based on the simulated results, the proposed approach was found to simulate floodings closer to the survey records than other approaches because the physical rainfall-runoff phenomena in urban environment were better reflected.

Dynamics of interacting quintessence models: Observational constraints

NASA Astrophysics Data System (ADS)

Olivares, Germán; Atrio-Barandela, Fernando; Pavón, Diego

2008-03-01

Interacting quintessence models have been proposed to explain or, at least, alleviate the coincidence problem of late cosmic acceleration. In this paper we are concerned with two aspects of these kind of models: (i) the dynamical evolution of the model of Chimento et al. [L. P. Chimento, A. S. Jakubi, D. Pavón, and W. Zimdahl, Phys. Rev. D 67, 083513 (2003).PRVDAQ0556-282110.1103/PhysRevD.67.083513], i.e., whether its cosmological evolution gives rise to a right sequence of radiation, dark matter, and dark energy dominated eras, and (ii) whether the dark matter dark energy ratio asymptotically evolves towards a nonzero constant. After showing that the model correctly reproduces these eras, we correlate three data sets that constrain the interaction at three redshift epochs: z≤104, z=103, and z=1. We discuss the model selection and argue that even if the model under consideration fulfills both requirements, it is heavily constrained by observation. The prospects that the coincidence problem can be explained by the coupling of dark matter to dark energy are not clearly favored by the data.

Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations.

PubMed

Itteboina, Ramesh; Ballu, Srilata; Sivan, Sree Kanth; Manga, Vijjulatha

2017-10-01

Janus kinase 1 (JAK 1) belongs to the JAK family of intracellular nonreceptor tyrosine kinase. JAK-signal transducer and activator of transcription (JAK-STAT) pathway mediate signaling by cytokines, which control survival, proliferation and differentiation of a variety of cells. Three-dimensional quantitative structure activity relationship (3 D-QSAR), molecular docking and molecular dynamics (MD) methods was carried out on a dataset of Janus kinase 1(JAK 1) inhibitors. Ligands were constructed and docked into the active site of protein using GLIDE 5.6. Best docked poses were selected after analysis for further 3 D-QSAR analysis using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methodology. Employing 60 molecules in the training set, 3 D-QSAR models were generate that showed good statistical reliability, which is clearly observed in terms of r 2 ncv and q 2 loo values. The predictive ability of these models was determined using a test set of 25 molecules that gave acceptable predictive correlation (r 2 Pred ) values. The key amino acid residues were identified by means of molecular docking, and the stability and rationality of the derived molecular conformations were also validated by MD simulation. The good consonance between the docking results and CoMFA/CoMSIA contour maps provides helpful clues about the reasonable modification of molecules in order to design more efficient JAK 1 inhibitors. The developed models are expected to provide some directives for further synthesis of highly effective JAK 1 inhibitors.

Quantum criticality of a spin-1 XY model with easy-plane single-ion anisotropy via a two-time Green function approach avoiding the Anderson-Callen decoupling

NASA Astrophysics Data System (ADS)

Mercaldo, M. T.; Rabuffo, I.; De Cesare, L.; Caramico D'Auria, A.

2016-04-01

In this work we study the quantum phase transition, the phase diagram and the quantum criticality induced by the easy-plane single-ion anisotropy in a d-dimensional quantum spin-1 XY model in absence of an external longitudinal magnetic field. We employ the two-time Green function method by avoiding the Anderson-Callen decoupling of spin operators at the same sites which is of doubtful accuracy. Following the original Devlin procedure we treat exactly the higher order single-site anisotropy Green functions and use Tyablikov-like decouplings for the exchange higher order ones. The related self-consistent equations appear suitable for an analysis of the thermodynamic properties at and around second order phase transition points. Remarkably, the equivalence between the microscopic spin model and the continuous O(2) -vector model with transverse-Ising model (TIM)-like dynamics, characterized by a dynamic critical exponent z=1, emerges at low temperatures close to the quantum critical point with the single-ion anisotropy parameter D as the non-thermal control parameter. The zero-temperature critic anisotropy parameter Dc is obtained for dimensionalities d > 1 as a function of the microscopic exchange coupling parameter and the related numerical data for different lattices are found to be in reasonable agreement with those obtained by means of alternative analytical and numerical methods. For d > 2, and in particular for d=3, we determine the finite-temperature critical line ending in the quantum critical point and the related TIM-like shift exponent, consistently with recent renormalization group predictions. The main crossover lines between different asymptotic regimes around the quantum critical point are also estimated providing a global phase diagram and a quantum criticality very similar to the conventional ones.

Adaptive Identification of Fluid-Dynamic Systems

DTIC Science & Technology

2001-06-14

Fig. 1. Unknown System Adaptive Filter Σ _ + Input u Filter Output y Desired Output d Error e Fig. 1. Modeling of a SISO system using...2J E e n =   (12) Here [ ]. E is the expectation operator and ( ) ( ) ( ) e n d n y n= − is the error between the desired system output and...B … input vector ( ) ( ) ( ) ( )[ ], , ,1 1 Tn u n u n u n N= − − +U … output and error ( ) ( ) ( ) ( ) ( ) ( ) ( ) T T y n n n e n d n n n

Constitutively active mutants of the alpha 1B-adrenergic receptor: role of highly conserved polar amino acids in receptor activation.

PubMed Central

Scheer, A; Fanelli, F; Costa, T; De Benedetti, P G; Cotecchia, S

1996-01-01

Site-directed mutagenesis and molecular dynamics simulations of the alpha 1B-adrenergic receptor (AR) were combined to explore the potential molecular changes correlated with the transition from R (inactive state) to R (active state). Using molecular dynamics analysis we compared the structural/dynamic features of constitutively active mutants with those of the wild type and of an inactive alpha 1B-AR to build a theoretical model which defines the essential features of R and R. The results of site-directed mutagenesis were in striking agreement with the predictions of the model supporting the following hypothesis. (i) The equilibrium between R and R depends on the equilibrium between the deprotonated and protonated forms, respectively, of D142 of the DRY motif. In fact, replacement of D142 with alanine confers high constitutive activity to the alpha 1B-AR. (ii) The shift of R143 of the DRY sequence out of a conserved 'polar pocket' formed by N63, D91, N344 and Y348 is a feature common to all the active structures, suggesting that the role of R143 is fundamental for mediating receptor activation. Disruption of these intramolecular interactions by replacing N63 with alanine constitutively activates the alpha 1B-AR. Our findings might provide interesting generalities about the activation process of G protein-coupled receptors. Images PMID:8670860

The hydrological effects of varying vegetation characteristics in a temperate water-limited basin: Development of the dynamic Budyko-Choudhury-Porporato (dBCP) model

NASA Astrophysics Data System (ADS)

Liu, Qiang; McVicar, Tim R.; Yang, Zhifeng; Donohue, Randall J.; Liang, Liqiao; Yang, Yuting

2016-12-01

Vegetation patterns are affected by water availability, which, in turn, influences the hydrological partitioning and regional water balance, especially in water-limited regions. Considering the important role of vegetation in partitioning the catchment water yield, the recently developed Budyko-Choudhury-Porporato (or BCP) model incorporated Porporato's model of key ecohydrological processes into Choudury's form of the Budyko hydroclimatic framework. Here we extend the steady state BCP model by incorporating dynamic ecohydrological processes into it and combining it with a typical bucket soil water balance model (resulting in the dynamic BCP, or dBCP, model). The dBCP model is used here to assess the impacts of vegetation on the water balance in a temperate water-limited basin (i.e., the Yellow River Basin (YRB) in north China), where growing season phenology is primarily constrained by low temperatures. The results show that: (i) the incorporation of dynamic growing season (fs) and dynamic effective rooting depth (Ze) conditions into the dBCP model improves results when compared to the original BCP model; (ii) dBCP model's results vary depending on time-step used (i.e., we tested mean-annual to monthly), which reflected the influence of catchment variables, e.g., catchment area, catchment-average air temperature, dryness index and Ze; and (iii) actual evapotranspiration (E) is more sensitive to changes in mean storm depth (α), followed by P, Ze, and Ep. When taking into account observed variability of each of four ecohydrological variables, changes in Ze cause the greatest variability in E, generally followed by variability in P and α, and then Ep. The dBCP results indicate that incorporating dynamic ecohydrological processes into the Budyko framework can improve the estimation of inter-annual variability of the regional water balance. This can help to understand the water requirement and to establish suitable water management strategies to adapt to climate change in the YRB. The dBCP model has modest forcing data requirements and can be applied to other basins globally.

Incorporation of a dynamic root distribution into CLM4.5: Evaluation of carbon and water fluxes over the Amazon

NASA Astrophysics Data System (ADS)

Wang, Yuanyuan; Xie, Zhenghui; Jia, Binghao

2016-09-01

Roots are responsible for the uptake of water and nutrients by plants and have the plasticity to dynamically respond to different environmental conditions. However, most land surface models currently prescribe rooting profiles as a function only of vegetation type, with no consideration of the surroundings. In this study, a dynamic rooting scheme, which describes root growth as a compromise between water and nitrogen availability, was incorporated into CLM4.5 with carbon-nitrogen (CN) interactions (CLM4.5-CN) to investigate the effects of a dynamic root distribution on eco-hydrological modeling. Two paired numerical simulations were conducted for the Tapajos National Forest km83 (BRSa3) site and the Amazon, one using CLM4.5-CN without the dynamic rooting scheme and the other including the proposed scheme. Simulations for the BRSa3 site showed that inclusion of the dynamic rooting scheme increased the amplitudes and peak values of diurnal gross primary production (GPP) and latent heat flux (LE) for the dry season, and improved the carbon (C) and water cycle modeling by reducing the RMSE of GPP by 0.4 g C m-2 d-1, net ecosystem exchange by 1.96 g C m-2 d-1, LE by 5.0 W m-2, and soil moisture by 0.03 m3 m-3, at the seasonal scale, compared with eddy flux measurements, while having little impact during the wet season. For the Amazon, regional analysis also revealed that vegetation responses (including GPP and LE) to seasonal drought and the severe drought of 2005 were better captured with the dynamic rooting scheme incorporated.

Cellular reprogramming dynamics follow a simple 1D reaction coordinate

NASA Astrophysics Data System (ADS)

Teja Pusuluri, Sai; Lang, Alex H.; Mehta, Pankaj; Castillo, Horacio E.

2018-01-01

Cellular reprogramming, the conversion of one cell type to another, induces global changes in gene expression involving thousands of genes, and understanding how cells globally alter their gene expression profile during reprogramming is an ongoing problem. Here we reanalyze time-course data on cellular reprogramming from differentiated cell types to induced pluripotent stem cells (iPSCs) and show that gene expression dynamics during reprogramming follow a simple 1D reaction coordinate. This reaction coordinate is independent of both the time it takes to reach the iPSC state as well as the details of the experimental protocol used. Using Monte-Carlo simulations, we show that such a reaction coordinate emerges from epigenetic landscape models where cellular reprogramming is viewed as a ‘barrier-crossing’ process between cell fates. Overall, our analysis and model suggest that gene expression dynamics during reprogramming follow a canonical trajectory consistent with the idea of an ‘optimal path’ in gene expression space for reprogramming.

Modeling the Concentrations and Efficiencies for the Interacting Species of Pyropheophorbide Methyl Ester-Copper Association

NASA Astrophysics Data System (ADS)

Al-Omari, S.

2013-07-01

The interaction between pyropheophorbide methyl ester (PPME) and Cu2+ was investigated using UV-vis and fluorescence spectrscopy. Study of the binding interaction between PPME and Cu2+ could contribute to understanding of its pharmacokinetics and pharmacodynamics. Parameters of the static and dynamic fluorescence quenching of PPME-Cu2+ association were calculated at different temperatures. For binding site of 1:1 at 299 K, the static binding constant (kS), the static isosbestic concentration (CS{ iso}), the dynamic binding constant (kD), and the dynamic isosbestic concentration (CD{ iso }) are, respectively, 61 M-1, 0.0164 M, 75 M-1, and 0.0133 M. The concentrations and efficiencies of the intermediates species were modeled. Satisfactory correspondence between the experimental and calculated results was found.

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

Zitney, S.E.

This presentation will examine process systems engineering R&D needs for application to advanced fossil energy (FE) systems and highlight ongoing research activities at the National Energy Technology Laboratory (NETL) under the auspices of a recently launched Collaboratory for Process & Dynamic Systems Research. The three current technology focus areas include: 1) High-fidelity systems with NETL's award-winning Advanced Process Engineering Co-Simulator (APECS) technology for integrating process simulation with computational fluid dynamics (CFD) and virtual engineering concepts, 2) Dynamic systems with R&D on plant-wide IGCC dynamic simulation, control, and real-time training applications, and 3) Systems optimization including large-scale process optimization, stochastic simulationmore » for risk/uncertainty analysis, and cost estimation. Continued R&D aimed at these and other key process systems engineering models, methods, and tools will accelerate the development of advanced gasification-based FE systems and produce increasingly valuable outcomes for DOE and the Nation.« less

VLTI/AMBER spectro-interferometric imaging of VX Sagittarii's inhomogenous outer atmosphere

NASA Astrophysics Data System (ADS)

Chiavassa, A.; Lacour, S.; Millour, F.; Driebe, T.; Wittkowski, M.; Plez, B.; Thiébaut, E.; Josselin, E.; Freytag, B.; Scholz, M.; Haubois, X.

2010-02-01

Aims: We aim to explore the photosphere of the very cool late-type star VX Sgr and in particular the characterization of molecular layers above the continuum forming photosphere. Methods: We obtained interferometric observations with the VLTI/AMBER interferometer using the fringe tracker FINITO in the spectral domain 1.45-2.50 μm with a spectral resolution of ≈35 and baselines ranging from 15 to 88 m. We performed independent image reconstruction for different wavelength bins and fit the interferometric data with a geometrical toy model. We also compared the data to 1D dynamical models of Miras atmosphere and to 3D hydrodynamical simulations of red supergiant (RSG) and asymptotic giant branch (AGB) stars. Results: Reconstructed images and visibilities show a strong wavelength dependence. The H-band images display two bright spots whose positions are confirmed by the geometrical toy model. The inhomogeneities are qualitatively predicted by 3D simulations. At ≈2.00 μm and in the region 2.35-2.50 μm, the photosphere appears extended and the radius is larger than in the H band. In this spectral region, the geometrical toy model locates a third bright spot outside the photosphere that can be a feature of the molecular layers. The wavelength dependence of the visibility can be qualitatively explained by 1D dynamical models of Mira atmospheres. The best-fitting photospheric models show a good match with the observed visibilities and give a photospheric diameter of Theta=8.82 ± 0.50 mas. The H2O molecule seems to be the dominant absorber in the molecular layers. Conclusions: We show that the atmosphere of VX Sgr seems to resemble Mira/AGB star model atmospheres more closely than do RSG model atmospheres. In particular, we see molecular (water) layers that are typical of Mira stars. Based on the observations made with VLTI-ESO Paranal, Chile under the programs IDs 081.D-0005(A, B, C, D, E, F, G, H).

Universality of (2+1)-dimensional restricted solid-on-solid models

NASA Astrophysics Data System (ADS)

Kelling, Jeffrey; Ódor, Géza; Gemming, Sibylle

2016-08-01

Extensive dynamical simulations of restricted solid-on-solid models in D =2 +1 dimensions have been done using parallel multisurface algorithms implemented on graphics cards. Numerical evidence is presented that these models exhibit Kardar-Parisi-Zhang surface growth scaling, irrespective of the step heights N . We show that by increasing N the corrections to scaling increase, thus smaller step-sized models describe better the asymptotic, long-wave-scaling behavior.

Dynamic 2D self-phase-map Nyquist ghost correction for simultaneous multi-slice echo planar imaging.

PubMed

Yarach, Uten; Tung, Yi-Hang; Setsompop, Kawin; In, Myung-Ho; Chatnuntawech, Itthi; Yakupov, Renat; Godenschweger, Frank; Speck, Oliver

2018-02-09

To develop a reconstruction pipeline that intrinsically accounts for both simultaneous multislice echo planar imaging (SMS-EPI) reconstruction and dynamic slice-specific Nyquist ghosting correction in time-series data. After 1D slice-group average phase correction, the separate polarity (i.e., even and odd echoes) SMS-EPI data were unaliased by slice GeneRalized Autocalibrating Partial Parallel Acquisition. Both the slice-unaliased even and odd echoes were jointly reconstructed using a model-based framework, extended for SMS-EPI reconstruction that estimates a 2D self-phase map, corrects dynamic slice-specific phase errors, and combines data from all coils and echoes to obtain the final images. The percentage ghost-to-signal ratios (%GSRs) and its temporal variations for MB3R y 2 with a field of view/4 shift in a human brain obtained by the proposed dynamic 2D and standard 1D phase corrections were 1.37 ± 0.11 and 2.66 ± 0.16, respectively. Even with a large regularization parameter λ applied in the proposed reconstruction, the smoothing effect in fMRI activation maps was comparable to a very small Gaussian kernel size 1 × 1 × 1 mm 3 . The proposed reconstruction pipeline reduced slice-specific phase errors in SMS-EPI, resulting in reduction of GSR. It is applicable for functional MRI studies because the smoothing effect caused by the regularization parameter selection can be minimal in a blood-oxygen-level-dependent activation map. © 2018 International Society for Magnetic Resonance in Medicine.

Probabilistic Verification of Multi-Robot Missions in Uncertain Environments

DTIC Science & Technology

2015-11-01

has been used to measure the environment, including any dynamic obstacles. However, no matter how the model originates, this approach is based on...modeled as bivariate Gaussian distributions and estimated by calibration measurements . The Robot process model is described in prior work [13...sn〉 (pR,pE)(obR) = In〈pR〉〈p〉 ; In〈pE〉〈e〉 ; ( Gtr〈 d(p,e), sr〉〈p1〉 ; Out〈obR,p1〉 | Lte 〈 d(p,e), sr〉〈p2〉 ; Out〈obR, sn+p2 〉 ) ; Sensors

Dynamic Stall of Finite Span Blades and its Control

NASA Astrophysics Data System (ADS)

Taylor, Keith; Leong, Chia; Amitay, Michael

2013-11-01

An experimental investigational study into a dynamically pitching s809 airfoil at a Reynolds number of 220,000 was conducted. Particle Image Velocimetry was employed to visualize and quantify the flow field around the airfoil. This investigation compares a 2-D configuration with 3-D configuration (i.e., a finite span blade). The difference in the flow field between these two configurations is explored, as the vibrations present in the 3-D configuration (due to the dynamic stall) may contribute to a different apparent flow field than classical results would suggest. In addition, a comparison between lift and drag coefficients, measured on the 2-D and 3-D configurations, is explored, demonstrating how time varying lift and drag forces oscillate at characteristic frequencies associated with the primary vibrational modes of the model. In addition, flow control is applied through the actuation of an array of synthetic jets located near the leading edge of the model, in order to effect changes in the flow field around the model, demonstrating how dynamic stall can be delayed or eliminated during dynamic conditions.

Studies of New Fused Benzazepine as Selective Dopamine D3 Receptor Antagonists Using 3D-QSAR, Molecular Docking and Molecular Dynamics

PubMed Central

Liu, Jing; Li, Yan; Zhang, Shuwei; Xiao, Zhengtao; Ai, Chunzhi

2011-01-01

In recent years, great interest has been paid to the development of compounds with high selectivity for central dopamine (DA) D3 receptors, an interesting therapeutic target in the treatment of different neurological disorders. In the present work, based on a dataset of 110 collected benzazepine (BAZ) DA D3 antagonists with diverse kinds of structures, a variety of in silico modeling approaches, including comparative molecular field analysis (CoMFA), comparative similarity indices analysis (CoMSIA), homology modeling, molecular docking and molecular dynamics (MD) were carried out to reveal the requisite 3D structural features for activity. Our results show that both the receptor-based (Q2 = 0.603, R2ncv = 0.829, R2pre = 0.690, SEE = 0.316, SEP = 0.406) and ligand-based 3D-QSAR models (Q2 = 0.506, R2ncv =0.838, R2pre = 0.794, SEE = 0.316, SEP = 0.296) are reliable with proper predictive capacity. In addition, a combined analysis between the CoMFA, CoMSIA contour maps and MD results with a homology DA receptor model shows that: (1) ring-A, position-2 and R3 substituent in ring-D are crucial in the design of antagonists with higher activity; (2) more bulky R1 substituents (at position-2 of ring-A) of antagonists may well fit in the binding pocket; (3) hydrophobicity represented by MlogP is important for building satisfactory QSAR models; (4) key amino acids of the binding pocket are CYS101, ILE105, LEU106, VAL151, PHE175, PHE184, PRO254 and ALA251. To our best knowledge, this work is the first report on 3D-QSAR modeling of the new fused BAZs as DA D3 antagonists. These results might provide information for a better understanding of the mechanism of antagonism and thus be helpful in designing new potent DA D3 antagonists. PMID:21541053

Studies of new fused benzazepine as selective dopamine D3 receptor antagonists using 3D-QSAR, molecular docking and molecular dynamics.

PubMed

Liu, Jing; Li, Yan; Zhang, Shuwei; Xiao, Zhengtao; Ai, Chunzhi

2011-02-18

In recent years, great interest has been paid to the development of compounds with high selectivity for central dopamine (DA) D3 receptors, an interesting therapeutic target in the treatment of different neurological disorders. In the present work, based on a dataset of 110 collected benzazepine (BAZ) DA D3 antagonists with diverse kinds of structures, a variety of in silico modeling approaches, including comparative molecular field analysis (CoMFA), comparative similarity indices analysis (CoMSIA), homology modeling, molecular docking and molecular dynamics (MD) were carried out to reveal the requisite 3D structural features for activity. Our results show that both the receptor-based (Q(2) = 0.603, R(2) (ncv) = 0.829, R(2) (pre) = 0.690, SEE = 0.316, SEP = 0.406) and ligand-based 3D-QSAR models (Q(2) = 0.506, R(2) (ncv) =0.838, R(2) (pre) = 0.794, SEE = 0.316, SEP = 0.296) are reliable with proper predictive capacity. In addition, a combined analysis between the CoMFA, CoMSIA contour maps and MD results with a homology DA receptor model shows that: (1) ring-A, position-2 and R(3) substituent in ring-D are crucial in the design of antagonists with higher activity; (2) more bulky R(1) substituents (at position-2 of ring-A) of antagonists may well fit in the binding pocket; (3) hydrophobicity represented by MlogP is important for building satisfactory QSAR models; (4) key amino acids of the binding pocket are CYS101, ILE105, LEU106, VAL151, PHE175, PHE184, PRO254 and ALA251. To our best knowledge, this work is the first report on 3D-QSAR modeling of the new fused BAZs as DA D3 antagonists. These results might provide information for a better understanding of the mechanism of antagonism and thus be helpful in designing new potent DA D3 antagonists.

Kinetic attractor phase diagrams of active nematic suspensions: the dilute regime.

PubMed

Forest, M Gregory; Wang, Qi; Zhou, Ruhai

2015-08-28

Large-scale simulations by the authors of the kinetic-hydrodynamic equations for active polar nematics revealed a variety of spatio-temporal attractors, including steady and unsteady, banded (1d) and cellular (2d) spatial patterns. These particle scale activation-induced attractors arise at dilute nanorod volume fractions where the passive equilibrium phase is isotropic, whereas all previous model simulations have focused on the semi-dilute, nematic equilibrium regime and mostly on low-moment orientation tensor and polarity vector models. Here we extend our previous results to complete attractor phase diagrams for active nematics, with and without an explicit polar potential, to map out novel spatial and dynamic transitions, and to identify some new attractors, over the parameter space of dilute nanorod volume fraction and nanorod activation strength. The particle-scale activation parameter corresponds experimentally to a tunable force dipole strength (so-called pushers with propulsion from the rod tail) generated by active rod macromolecules, e.g., catalysis with the solvent phase, ATP-induced propulsion, or light-activated propulsion. The simulations allow 2d spatial variations in all flow and orientational variables and full spherical orientational degrees of freedom; the attractors correspond to numerical integration of a coupled system of 125 nonlinear PDEs in 2d plus time. The phase diagrams with and without the polar interaction potential are remarkably similar, implying that polar interactions among the rodlike particles are not essential to long-range spatial and temporal correlations in flow, polarity, and nematic order. As a general rule, above a threshold, low volume fractions induce 1d banded patterns, whereas higher yet still dilute volume fractions yield 2d patterns. Again as a general rule, varying activation strength at fixed volume fraction induces novel dynamic transitions. First, stationary patterns saturate the instability of the isotropic state, consisting of discrete 1d banded or 2d cellular patterns depending on nanorod volume fraction. Increasing activation strength further induces a sequence of attractor bifurcations, including oscillations superimposed on the 1d and 2d stationary patterns, a uniform translational motion of 1d and 2d oscillating patterns, and periodic switching between 1d and 2d patterns. These results imply that active macromolecular suspensions are capable of long-range spatial and dynamic organization at isotropic equilibrium concentrations, provided particle-scale activation is sufficiently strong.

Enabling model customization and integration

NASA Astrophysics Data System (ADS)

Park, Minho; Fishwick, Paul A.

2003-09-01

Until fairly recently, the idea of dynamic model content and presentation were treated synonymously. For example, if one was to take a data flow network, which captures the dynamics of a target system in terms of the flow of data through nodal operators, then one would often standardize on rectangles and arrows for the model display. The increasing web emphasis on XML, however, suggests that the network model can have its content specified in an XML language, and then the model can be represented in a number of ways depending on the chosen style. We have developed a formal method, based on styles, that permits a model to be specified in XML and presented in 1D (text), 2D, and 3D. This method allows for customization and personalization to exert their benefits beyond e-commerce, to the area of model structures used in computer simulation. This customization leads naturally to solving the bigger problem of model integration - the act of taking models of a scene and integrating them with that scene so that there is only one unified modeling interface. This work focuses mostly on customization, but we address the integration issue in the future work section.

A Dynamic Flood Inundation Model Framework to Assess Coastal Flood Risk in a Changing Climate

NASA Astrophysics Data System (ADS)

Bilskie, M. V.; Hagen, S. C.; Passeri, D. L.; Alizad, K.; Medeiros, S. C.; Irish, J. L.

2015-12-01

Coastal regions around the world are susceptible to a variety of natural disasters causing extreme inundation. It is anticipated that the vulnerability of coastal cities will increase due to the effects of climate change, and in particular sea level rise (SLR). A novel framework was developed to generate a suite of physics-based storm surge models that include projections of coastal floodplain dynamics under climate change scenarios: shoreline erosion/accretion, dune morphology, salt marsh migration, and population dynamics. First, the storm surge inundation model was extensively validated for present day conditions with respect to astronomic tides and hindcasts of Hurricane Ivan (2004), Dennis (2005), Katrina (2005), and Isaac (2012). The model was then modified to characterize the future outlook of the landscape for four climate change scenarios for the year 2100 (B1, B2, A1B, and A2), and each climate change scenario was linked to a sea level rise of 0.2 m, 0.5 m, 1.2 m, and 2.0 m. The adapted model was then used to simulate hurricane storm surge conditions for each climate scenario using a variety of tropical cyclones as the forcing mechanism. The collection of results shows the intensification of inundation area and the vulnerability of the coast to potential future climate conditions. The methodology developed herein to assess coastal flooding under climate change can be performed across any coastal region worldwide, and results provide awareness of regions vulnerable to extreme flooding in the future. Note: The main theme behind this work is to appear in a future Earth's Future publication. Bilskie, M. V., S. C. Hagen, S. C. Medeiros, and D. L. Passeri (2014), Dynamics of sea level rise and coastal flooding on a changing landscape, Geophysical Research Letters, 41(3), 927-934. Parris, A., et al. (2012), Global Sea Level Rise Scenarios for the United States National Climate AssessmentRep., 37 pp. Passeri, D. L., S. C. Hagen, M. V. Bilskie, and S. C. Medeiros (2014), On the significance of incorporating shoreline changes for evaluating coastal hydrodynamics under sea level rise scenarios, Natural Hazards, 1599-1617. Passeri, D. L., S. C. Hagen, S. C. Medeiros, M. V. Bilskie, K. Alizad, and D. Wang (2015), The dynamic effects of sea level rise on low gradient coastal landscapes: a review, Earth's Future, 3.

Unified model of brain tissue microstructure dynamically binds diffusion and osmosis with extracellular space geometry

NASA Astrophysics Data System (ADS)

Yousefnezhad, Mohsen; Fotouhi, Morteza; Vejdani, Kaveh; Kamali-Zare, Padideh

2016-09-01

We present a universal model of brain tissue microstructure that dynamically links osmosis and diffusion with geometrical parameters of brain extracellular space (ECS). Our model robustly describes and predicts the nonlinear time dependency of tortuosity (λ =√{D /D* } ) changes with very high precision in various media with uniform and nonuniform osmolarity distribution, as demonstrated by previously published experimental data (D = free diffusion coefficient, D* = effective diffusion coefficient). To construct this model, we first developed a multiscale technique for computationally effective modeling of osmolarity in the brain tissue. Osmolarity differences across cell membranes lead to changes in the ECS dynamics. The evolution of the underlying dynamics is then captured by a level set method. Subsequently, using a homogenization technique, we derived a coarse-grained model with parameters that are explicitly related to the geometry of cells and their associated ECS. Our modeling results in very accurate analytical approximation of tortuosity based on time, space, osmolarity differences across cell membranes, and water permeability of cell membranes. Our model provides a unique platform for studying ECS dynamics not only in physiologic conditions such as sleep-wake cycles and aging but also in pathologic conditions such as stroke, seizure, and neoplasia, as well as in predictive pharmacokinetic modeling such as predicting medication biodistribution and efficacy and novel biomolecule development and testing.

Spatially dependent diffusion coefficient as a model for pH sensitive microgel particles in microchannels

PubMed Central

Pieprzyk, S.; Heyes, D. M.; Brańka, A. C.

2016-01-01

Solute transport and intermixing in microfluidic devices is strongly dependent on diffusional processes. Brownian Dynamics simulations of pressure-driven flow of model microgel particles in microchannels have been carried out to explore these processes and the factors that influence them. The effects of a pH-field that induces a spatial dependence of particle size and consequently the self-diffusion coefficient and system thermodynamic state were focused on. Simulations were carried out in 1D to represent some of the cross flow dependencies, and in 2D and 3D to include the effects of flow and particle concentration, with typical stripe-like diffusion coefficient spatial variations. In 1D, the mean square displacement and particle displacement probability distribution function agreed well with an analytically solvable model consisting of infinitely repulsive walls and a discontinuous pH-profile in the middle of the channel. Skew category Brownian motion and non-Gaussian dynamics were observed, which follows from correlations of step lengths in the system, and can be considered to be an example of so-called “diffusing diffusivity.” In Poiseuille flow simulations, the particles accumulated in regions of larger diffusivity and the largest particle concentration throughput was found when this region was in the middle of the channel. The trends in the calculated cross-channel diffusional behavior were found to be very similar in 2D and 3D. PMID:27795750

CONSTRAINING HIGH-SPEED WINDS IN EXOPLANET ATMOSPHERES THROUGH OBSERVATIONS OF ANOMALOUS DOPPLER SHIFTS DURING TRANSIT

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

Miller-Ricci Kempton, Eliza; Rauscher, Emily, E-mail: ekempton@ucolick.org

2012-06-01

Three-dimensional (3D) dynamical models of hot Jupiter atmospheres predict very strong wind speeds. For tidally locked hot Jupiters, winds at high altitude in the planet's atmosphere advect heat from the day side to the cooler night side of the planet. Net wind speeds on the order of 1-10 km s{sup -1} directed towards the night side of the planet are predicted at mbar pressures, which is the approximate pressure level probed by transmission spectroscopy. These winds should result in an observed blueshift of spectral lines in transmission on the order of the wind speed. Indeed, Snellen et al. recently observedmore » a 2 {+-} 1 km s{sup -1} blueshift of CO transmission features for HD 209458b, which has been interpreted as a detection of the day-to-night (substellar to anti-stellar) winds that have been predicted by 3D atmospheric dynamics modeling. Here, we present the results of a coupled 3D atmospheric dynamics and transmission spectrum model, which predicts the Doppler-shifted spectrum of a hot Jupiter during transit resulting from winds in the planet's atmosphere. We explore four different models for the hot Jupiter atmosphere using different prescriptions for atmospheric drag via interaction with planetary magnetic fields. We find that models with no magnetic drag produce net Doppler blueshifts in the transmission spectrum of {approx}2 km s{sup -1} and that lower Doppler shifts of {approx}1 km s{sup -1} are found for the higher drag cases, results consistent with-but not yet strongly constrained by-the Snellen et al. measurement. We additionally explore the possibility of recovering the average terminator wind speed as a function of altitude by measuring Doppler shifts of individual spectral lines and spatially resolving wind speeds across the leading and trailing terminators during ingress and egress.« less

A mechanistic approach to explore novel HDAC1 inhibitor using pharmacophore modeling, 3D- QSAR analysis, molecular docking, density functional and molecular dynamics simulation study.

PubMed

Choubey, Sanjay K; Jeyaraman, Jeyakanthan

2016-11-01

Deregulated epigenetic activity of Histone deacetylase 1 (HDAC1) in tumor development and carcinogenesis pronounces it as promising therapeutic target for cancer treatment. HDAC1 has recently captured the attention of researchers owing to its decisive role in multiple types of cancer. In the present study a multistep framework combining ligand based 3D-QSAR, molecular docking and Molecular Dynamics (MD) simulation studies were performed to explore potential compound with good HDAC1 binding affinity. Four different pharmacophore hypotheses Hypo1 (AADR), Hypo2 (AAAH), Hypo3 (AAAR) and Hypo4 (ADDR) were obtained. The hypothesis Hypo1 (AADR) with two hydrogen bond acceptors (A), one hydrogen bond donor (D) and one aromatics ring (R) was selected to build 3D-QSAR model on the basis of statistical parameter. The pharmacophore hypothesis produced a statistically significant QSAR model, with co-efficient of correlation r 2 =0.82 and cross validation correlation co-efficient q 2 =0.70. External validation result displays high predictive power with r 2 (o) value of 0.88 and r 2 (m) value of 0.58 to carry out further in silico studies. Virtual screening result shows ZINC70450932 as the most promising lead where HDAC1 interacts with residues Asp99, His178, Tyr204, Phe205 and Leu271 forming seven hydrogen bonds. A high docking score (-11.17kcal/mol) and lower docking energy -37.84kcal/mol) displays the binding efficiency of the ligand. Binding free energy calculation was done using MM/GBSA to access affinity of ligands towards protein. Density Functional Theory was employed to explore electronic features of the ligands describing intramolcular charge transfer reaction. Molecular dynamics simulation studies at 50ns display metal ion (Zn)-ligand interaction which is vital to inhibit the enzymatic activity of the protein. Copyright © 2016 Elsevier Inc. All rights reserved.

The application of CFD to the modelling of fires in complex geometries

NASA Astrophysics Data System (ADS)

Burns, A. D.; Clarke, D. S.; Guilbert, P.; Jones, I. P.; Simcox, S.; Wilkes, N. S.

The application of Computational Fluid Dynamics (CFD) to industrial safety is a challenging activity. In particular it involves the interaction of several different physical processes, including turbulence, combustion, radiation, buoyancy, compressible flow and shock waves in complex three-dimensional geometries. In addition, there may be multi-phase effects arising, for example, from sprinkler systems for extinguishing fires. The FLOW3D software (1-3) from Computational Fluid Dynamics Services (CFDS) is in widespread use in industrial safety problems, both within AEA Technology, and also by CFDS's commercial customers, for example references (4-13). This paper discusses some other applications of FLOW3D to safety problems. These applications illustrate the coupling of the gas flows with radiation models and combustion models, particularly for complex geometries where simpler radiation models are not applicable.

Development and evaluation of the aerosol dynamics and gas phase chemistry model ADCHEM

NASA Astrophysics Data System (ADS)

Roldin, P.; Swietlicki, E.; Schurgers, G.; Arneth, A.; Lehtinen, K. E. J.; Boy, M.; Kulmala, M.

2011-06-01

The aim of this work was to develop a model suited for detailed studies of aerosol dynamics, gas and particle phase chemistry within urban plumes, from local scale (1 × 1 km2) to regional scale. This article describes and evaluates the trajectory model for Aerosol Dynamics, gas and particle phase CHEMistry and radiative transfer (ADCHEM). The model treats both vertical and horizontal dispersion perpendicular to an air mass trajectory (2-space dimensions). The Lagrangian approach enables a more detailed representation of the aerosol dynamics, gas and particle phase chemistry and a finer spatial and temporal resolution compared to that of available regional 3D-CTMs. These features make it among others well suited for urban plume studies. The aerosol dynamics model includes Brownian coagulation, dry deposition, wet deposition, in-cloud processing, condensation, evaporation, primary particle emissions and homogeneous nucleation. The organic mass partitioning was either modeled with a 2-dimensional volatility basis set (2D-VBS) or with the traditional two-product model approach. In ADCHEM these models consider the diffusion limited and particle size dependent condensation and evaporation of 110 and 40 different organic compounds respectively. The gas phase chemistry model calculates the gas phase concentrations of 61 different species, using 130 different chemical reactions. Daily isoprene and monoterpene emissions from European forests were simulated separately with the vegetation model LPJ-GUESS, and included as input to ADCHEM. ADCHEM was used to simulate the ageing of the urban plumes from the city of Malmö in southern Sweden (280 000 inhabitants). Several sensitivity tests were performed concerning the number of size bins, size structure method, aerosol dynamic processes, vertical and horizontal mixing, coupled or uncoupled condensation and the secondary organic aerosol formation. The simulations show that the full-stationary size structure gives accurate results with little numerical diffusion when more than 50 size bins are used between 1.5 and 2500 nm, while the moving-center method is preferable when only a few size bins are selected. The particle number size distribution in the center of the urban plume from Malmö was mainly affected by dry deposition, coagulation and vertical dilution. The modeled PM2.5 mass was dominated by organic material, nitrate, sulfate and ammonium. If the condensation of HNO3 and NH3 was treated as a coupled process (pH independent) the model gave lower nitrate PM2.5 mass than if considering uncoupled condensation. Although the time of ageing from that SOA precursors are emitted until condensable products are formed is substantially different with the 2D-VBS and two product model, the models gave similar total organic mass concentrations.

Resolving Orbital and Climate Keys of Earth and Extraterrestrial Environments with Dynamics (ROCKE-3D) 1.0: A General Circulation Model for Simulating the Climates of Rocky Planets

NASA Astrophysics Data System (ADS)

Way, M. J.; Aleinov, I.; Amundsen, David S.; Chandler, M. A.; Clune, T. L.; Del Genio, A. D.; Fujii, Y.; Kelley, M.; Kiang, N. Y.; Sohl, L.; Tsigaridis, K.

2017-07-01

Resolving Orbital and Climate Keys of Earth and Extraterrestrial Environments with Dynamics (ROCKE-3D) is a three-dimensional General Circulation Model (GCM) developed at the NASA Goddard Institute for Space Studies for the modeling of atmospheres of solar system and exoplanetary terrestrial planets. Its parent model, known as ModelE2, is used to simulate modern Earth and near-term paleo-Earth climates. ROCKE-3D is an ongoing effort to expand the capabilities of ModelE2 to handle a broader range of atmospheric conditions, including higher and lower atmospheric pressures, more diverse chemistries and compositions, larger and smaller planet radii and gravity, different rotation rates (from slower to more rapid than modern Earth’s, including synchronous rotation), diverse ocean and land distributions and topographies, and potential basic biosphere functions. The first aim of ROCKE-3D is to model planetary atmospheres on terrestrial worlds within the solar system such as paleo-Earth, modern and paleo-Mars, paleo-Venus, and Saturn’s moon Titan. By validating the model for a broad range of temperatures, pressures, and atmospheric constituents, we can then further expand its capabilities to those exoplanetary rocky worlds that have been discovered in the past, as well as those to be discovered in the future. We also discuss the current and near-future capabilities of ROCKE-3D as a community model for studying planetary and exoplanetary atmospheres.

Resolving Orbital and Climate Keys of Earth and Extraterrestrial Environments with Dynamics (ROCKE-3D) 1.0: A General Circulation Model for Simulating the Climates of Rocky Planets

NASA Technical Reports Server (NTRS)

Way, M. J.; Aleinov, I.; Amundsen, David S.; Chandler, M. A.; Clune, T. L.; Del Genio, A.; Fujii, Y.; Kelley, M.; Kiang, N. Y.; Sohl, L.;

Adiabatic dynamics of one-dimensional classical Hamiltonian dissipative systems

NASA Astrophysics Data System (ADS)

Pritula, G. M.; Petrenko, E. V.; Usatenko, O. V.

2018-02-01

A linearized plane pendulum with the slowly varying mass and length of string and the suspension point moving at a slowly varying speed is presented as an example of a simple 1D mechanical system described by the generalized harmonic oscillator equation, which is a basic model in discussion of the adiabatic dynamics and geometric phase. The expression for the pendulum geometric phase is obtained by three different methods. The pendulum is shown to be canonically equivalent to the damped harmonic oscillator. This supports the mathematical conclusion, not widely accepted in physical community, of no difference between the dissipative and Hamiltonian 1D systems.

CFD Investigation of Effect of Depth to Diameter Ratio on Dimple Flow Dynamics

DTIC Science & Technology

2007-06-01

contained dynamic vortical flow structures with behavior varying between each dimple studied. This dynamic vortex activity was observed to be linked... 1 1.1 Research Goals . . . . . . . . . . . . . . . . . . . . . . . 1 1.2 Motivation for Research . . . . . . . . . . . . . . . . . . 1 1.3...59 F. 1 . Pressure tap for ReD 20500 Rex 5000 0.05 h/D dimple . . . . . 66 F.2. Pressure tap for ReD 20500 Rex 77000 0.05 h/D dimple

Spinor description of D = 5 massless low-spin gauge fields

NASA Astrophysics Data System (ADS)

Uvarov, D. V.

2016-07-01

Spinor description for the curvatures of D = 5 Yang-Mills, Rarita-Schwinger and gravitational fields is elaborated. Restrictions imposed on the curvature spinors by the dynamical equations and Bianchi identities are analyzed. In the absence of sources symmetric curvature spinors with 2s indices obey first-order equations that in the linearized limit reduce to Dirac-type equations for massless free fields. These equations allow for a higher-spin generalization similarly to 4d case. Their solution in the form of the integral over Lorentz-harmonic variables parametrizing coset manifold {SO}(1,4)/({SO}(1,1)× {ISO}(3)) isomorphic to the three-sphere is considered. Superparticle model that contains such Lorentz harmonics as dynamical variables, as well as harmonics parametrizing the two-sphere {SU}(2)/U(1) is proposed. The states in its spectrum are given by the functions on S 3 that upon integrating over the Lorentz harmonics reproduce on-shell symmetric curvature spinors for various supermultiplets of D = 5 space-time supersymmetry.

Non-Gaussian lineshapes and dynamics of time-resolved linear and nonlinear (correlation) spectra.

PubMed

Dinpajooh, Mohammadhasan; Matyushov, Dmitry V

2014-07-17

Signatures of nonlinear and non-Gaussian dynamics in time-resolved linear and nonlinear (correlation) 2D spectra are analyzed in a model considering a linear plus quadratic dependence of the spectroscopic transition frequency on a Gaussian nuclear coordinate of the thermal bath (quadratic coupling). This new model is contrasted to the commonly assumed linear dependence of the transition frequency on the medium nuclear coordinates (linear coupling). The linear coupling model predicts equality between the Stokes shift and equilibrium correlation functions of the transition frequency and time-independent spectral width. Both predictions are often violated, and we are asking here the question of whether a nonlinear solvent response and/or non-Gaussian dynamics are required to explain these observations. We find that correlation functions of spectroscopic observables calculated in the quadratic coupling model depend on the chromophore's electronic state and the spectral width gains time dependence, all in violation of the predictions of the linear coupling models. Lineshape functions of 2D spectra are derived assuming Ornstein-Uhlenbeck dynamics of the bath nuclear modes. The model predicts asymmetry of 2D correlation plots and bending of the center line. The latter is often used to extract two-point correlation functions from 2D spectra. The dynamics of the transition frequency are non-Gaussian. However, the effect of non-Gaussian dynamics is limited to the third-order (skewness) time correlation function, without affecting the time correlation functions of higher order. The theory is tested against molecular dynamics simulations of a model polar-polarizable chromophore dissolved in a force field water.

Long-range epidemic spreading in a random environment.

PubMed

Juhász, Róbert; Kovács, István A; Iglói, Ferenc

2015-03-01

Modeling long-range epidemic spreading in a random environment, we consider a quenched, disordered, d-dimensional contact process with infection rates decaying with distance as 1/rd+σ. We study the dynamical behavior of the model at and below the epidemic threshold by a variant of the strong-disorder renormalization-group method and by Monte Carlo simulations in one and two spatial dimensions. Starting from a single infected site, the average survival probability is found to decay as P(t)∼t-d/z up to multiplicative logarithmic corrections. Below the epidemic threshold, a Griffiths phase emerges, where the dynamical exponent z varies continuously with the control parameter and tends to zc=d+σ as the threshold is approached. At the threshold, the spatial extension of the infected cluster (in surviving trials) is found to grow as R(t)∼t1/zc with a multiplicative logarithmic correction and the average number of infected sites in surviving trials is found to increase as Ns(t)∼(lnt)χ with χ=2 in one dimension.

Two-dimensional relativistic space charge limited current flow in the drift space

NASA Astrophysics Data System (ADS)

Liu, Y. L.; Chen, S. H.; Koh, W. S.; Ang, L. K.

2014-04-01

Relativistic two-dimensional (2D) electrostatic (ES) formulations have been derived for studying the steady-state space charge limited (SCL) current flow of a finite width W in a drift space with a gap distance D. The theoretical analyses show that the 2D SCL current density in terms of the 1D SCL current density monotonically increases with D/W, and the theory recovers the 1D classical Child-Langmuir law in the drift space under the approximation of uniform charge density in the transverse direction. A 2D static model has also been constructed to study the dynamical behaviors of the current flow with current density exceeding the SCL current density, and the static theory for evaluating the transmitted current fraction and minimum potential position have been verified by using 2D ES particle-in-cell simulation. The results show the 2D SCL current density is mainly determined by the geometrical effects, but the dynamical behaviors of the current flow are mainly determined by the relativistic effect at the current density exceeding the SCL current density.

Fully compressible solutions for early stage Richtmyer–Meshkov instability

DOE PAGES

Margolin, Len G.; Reisner, Jon Michael

2016-10-27

Here, we will consider the effects of compressibility and viscosity on the early dynamics of the Richtmyer–Meshkov instability (RMI). In particular, we will combine theory, scaling, and high resolution simulation of RMI to probe the details of the initial compression and the subsequent viscous damping as a shock interacts with a density discontinuity. We will propose a refinement of the classic 1D model for the linear regime of RMI that, for small initial perturbation wavelengths, more accurately reproduces the 2D dynamics of a fully resolved numerical simulation.

A neural network model of three-dimensional dynamic electron density in the inner magnetosphere

NASA Astrophysics Data System (ADS)

Chu, X.; Bortnik, J.; Li, W.; Ma, Q.; Denton, R.; Yue, C.; Angelopoulos, V.; Thorne, R. M.; Darrouzet, F.; Ozhogin, P.; Kletzing, C. A.; Wang, Y.; Menietti, J.

2017-09-01

A plasma density model of the inner magnetosphere is important for a variety of applications including the study of wave-particle interactions, and wave excitation and propagation. Previous empirical models have been developed under many limiting assumptions and do not resolve short-term variations, which are especially important during storms. We present a three-dimensional dynamic electron density (DEN3D) model developed using a feedforward neural network with electron densities obtained from four satellite missions. The DEN3D model takes spacecraft location and time series of solar and geomagnetic indices (F10.7, SYM-H, and AL) as inputs. It can reproduce the observed density with a correlation coefficient of 0.95 and predict test data set with error less than a factor of 2. Its predictive ability on out-of-sample data is tested on field-aligned density profiles from the IMAGE satellite. DEN3D's predictive ability provides unprecedented opportunities to gain insight into the 3-D behavior of the inner magnetospheric plasma density at any time and location. As an example, we apply DEN3D to a storm that occurred on 1 June 2013. It successfully reproduces various well-known dynamic features in three dimensions, such as plasmaspheric erosion and recovery, as well as plume formation. Storm time long-term density variations are consistent with expectations; short-term variations appear to be modulated by substorm activity or enhanced convection, an effect that requires further study together with multispacecraft in situ or imaging measurements. Investigating plasmaspheric refilling with the model, we find that it is not monotonic in time and is more complex than expected from previous studies, deserving further attention.

Three-dimensional simulation of beam propagation and heat transfer in static gas Cs DPALs using wave optics and fluid dynamics models

NASA Astrophysics Data System (ADS)

Waichman, Karol; Barmashenko, Boris D.; Rosenwaks, Salman

2017-10-01

Analysis of beam propagation, kinetic and fluid dynamic processes in Cs diode pumped alkali lasers (DPALs), using wave optics model and gasdynamic code, is reported. The analysis is based on a three-dimensional, time-dependent computational fluid dynamics (3D CFD) model. The Navier-Stokes equations for momentum, heat and mass transfer are solved by a commercial Ansys FLUENT solver based on the finite volume discretization technique. The CFD code which solves the gas conservation equations includes effects of natural convection and temperature diffusion of the species in the DPAL mixture. The DPAL kinetic processes in the Cs/He/C2H6 gas mixture dealt with in this paper involve the three lowest energy levels of Cs, (1) 62S1/2, (2) 62P1/2 and (3) 62P3/2. The kinetic processes include absorption due to the 1->3 D2 transition followed by relaxation the 3 to 2 fine structure levels and stimulated emission due to the 2->1 D1 transition. Collisional quenching of levels 2 and 3 and spontaneous emission from these levels are also considered. The gas flow conservation equations are coupled to fast-Fourier-transform algorithm for transverse mode propagation to obtain a solution of the scalar paraxial propagation equation for the laser beam. The wave propagation equation is solved by the split-step beam propagation method where the gain and refractive index in the DPAL medium affect the wave amplitude and phase. Using the CFD and beam propagation models, the gas flow pattern and spatial distributions of the pump and laser intensities in the resonator were calculated for end-pumped Cs DPAL. The laser power, DPAL medium temperature and the laser beam quality were calculated as a function of pump power. The results of the theoretical model for laser power were compared to experimental results of Cs DPAL.

Dynamical Origin and Terrestrial Impact Flux of Large Near-Earth Asteroids

NASA Astrophysics Data System (ADS)

Nesvorný, David; Roig, Fernando

2018-01-01

Dynamical models of the asteroid delivery from the main belt suggest that the current impact flux of diameter D> 10 km asteroids on the Earth is ≃0.5–1 Gyr‑1. Studies of the Near-Earth Asteroid (NEA) population find a much higher flux, with ≃ 7 D> 10 km asteroid impacts per Gyr. Here we show that this problem is rooted in the application of impact probability of small NEAs (≃1.5 Gyr‑1 per object), whose population is well characterized, to large NEAs. In reality, large NEAs evolve from the main belt by different escape routes, have a different orbital distribution, and lower impact probabilities (0.8 ± 0.3 Gyr‑1 per object) than small NEAs. In addition, we find that the current population of two D> 10 km NEAs (Ganymed and Eros) is a slight fluctuation over the long-term average of 1.1+/- 0.5 D> 10 km NEAs in a steady state. These results have important implications for our understanding of the occurrence of the K/T-scale impacts on the terrestrial worlds.

Dynamic origins of fermionic D -terms

NASA Astrophysics Data System (ADS)

Hudson, Jonathan; Schweitzer, Peter

2018-03-01

The D -term is defined through matrix elements of the energy-momentum tensor, similarly to mass and spin, yet this important particle property is experimentally not known any fermion. In this work we show that the D -term of a spin 1/2 fermion is of dynamical origin: it vanishes for a free fermion. This is in pronounced contrast to the bosonic case where already a free spin-0 boson has a non-zero intrinsic D -term. We illustrate in two simple models how interactions generate the D -term of a fermion with an internal structure, the nucleon. All known matter is composed of elementary fermions. This indicates the importance to study this interesting particle property in more detail, which will provide novel insights especially on the structure of the nucleon.

Simulation Based Exploration of Critical Zone Dynamics in Intensively Managed Landscapes

NASA Astrophysics Data System (ADS)

Kumar, P.

2017-12-01

The advent of high-resolution measurements of topographic and (vertical) vegetation features using areal LiDAR are enabling us to resolve micro-scale ( 1m) landscape structural characteristics over large areas. Availability of hyperspectral measurements is further augmenting these LiDAR data by enabling the biogeochemical characterization of vegetation and soils at unprecedented spatial resolutions ( 1-10m). Such data have opened up novel opportunities for modeling Critical Zone processes and exploring questions that were not possible before. We show how an integrated 3-D model at 1m grid resolution can enable us to resolve micro-topographic and ecological dynamics and their control on hydrologic and biogeochemical processes over large areas. We address the computational challenge of such detailed modeling by exploiting hybrid CPU and GPU computing technologies. We show results of moisture, biogeochemical, and vegetation dynamics from studies in the Critical Zone Observatory for Intensively managed Landscapes (IMLCZO) in the Midwestern United States.

Morning surge of ventricular arrhythmias in a new arrhythmogenic canine model of chronic heart failure is associated with attenuation of time-of-day dependence of heart rate and autonomic adaptation, and reduced cardiac chaos.

PubMed

Zhu, Yujie; Hanafy, Mohamed A; Killingsworth, Cheryl R; Walcott, Gregory P; Young, Martin E; Pogwizd, Steven M

2014-01-01

Patients with chronic heart failure (CHF) exhibit a morning surge in ventricular arrhythmias, but the underlying cause remains unknown. The aim of this study was to determine if heart rate dynamics, autonomic input (assessed by heart rate variability (HRV)) and nonlinear dynamics as well as their abnormal time-of-day-dependent oscillations in a newly developed arrhythmogenic canine heart failure model are associated with a morning surge in ventricular arrhythmias. CHF was induced in dogs by aortic insufficiency & aortic constriction, and assessed by echocardiography. Holter monitoring was performed to study time-of-day-dependent variation in ventricular arrhythmias (PVCs, VT), traditional HRV measures, and nonlinear dynamics (including detrended fluctuations analysis α1 and α2 (DFAα1 & DFAα2), correlation dimension (CD), and Shannon entropy (SE)) at baseline, as well as 240 days (240 d) and 720 days (720 d) following CHF induction. LV fractional shortening was decreased at both 240 d and 720 d. Both PVCs and VT increased with CHF duration and showed a morning rise (2.5-fold & 1.8-fold increase at 6 AM-noon vs midnight-6 AM) during CHF. The morning rise in HR at baseline was significantly attenuated by 52% with development of CHF (at both 240 d & 720 d). Morning rise in the ratio of low frequency to high frequency (LF/HF) HRV at baseline was markedly attenuated with CHF. DFAα1, DFAα2, CD and SE all decreased with CHF by 31, 17, 34 and 7%, respectively. Time-of-day-dependent variations in LF/HF, CD, DFA α1 and SE, observed at baseline, were lost during CHF. Thus in this new arrhythmogenic canine CHF model, attenuated morning HR rise, blunted autonomic oscillation, decreased cardiac chaos and complexity of heart rate, as well as aberrant time-of-day-dependent variations in many of these parameters were associated with a morning surge of ventricular arrhythmias.

Morning Surge of Ventricular Arrhythmias in a New Arrhythmogenic Canine Model of Chronic Heart Failure Is Associated with Attenuation of Time-Of-Day Dependence of Heart Rate and Autonomic Adaptation, and Reduced Cardiac Chaos

PubMed Central

Zhu, Yujie; Hanafy, Mohamed A.; Killingsworth, Cheryl R.; Walcott, Gregory P.; Young, Martin E.; Pogwizd, Steven M.

2014-01-01

Patients with chronic heart failure (CHF) exhibit a morning surge in ventricular arrhythmias, but the underlying cause remains unknown. The aim of this study was to determine if heart rate dynamics, autonomic input (assessed by heart rate variability (HRV)) and nonlinear dynamics as well as their abnormal time-of-day-dependent oscillations in a newly developed arrhythmogenic canine heart failure model are associated with a morning surge in ventricular arrhythmias. CHF was induced in dogs by aortic insufficiency & aortic constriction, and assessed by echocardiography. Holter monitoring was performed to study time-of-day-dependent variation in ventricular arrhythmias (PVCs, VT), traditional HRV measures, and nonlinear dynamics (including detrended fluctuations analysis α1 and α2 (DFAα1 & DFAα2), correlation dimension (CD), and Shannon entropy (SE)) at baseline, as well as 240 days (240d) and 720 days (720d) following CHF induction. LV fractional shortening was decreased at both 240d and 720d. Both PVCs and VT increased with CHF duration and showed a morning rise (2.5-fold & 1.8-fold increase at 6 AM-noon vs midnight-6 AM) during CHF. The morning rise in HR at baseline was significantly attenuated by 52% with development of CHF (at both 240d & 720d). Morning rise in the ratio of low frequency to high frequency (LF/HF) HRV at baseline was markedly attenuated with CHF. DFAα1, DFAα2, CD and SE all decreased with CHF by 31, 17, 34 and 7%, respectively. Time-of-day-dependent variations in LF/HF, CD, DFA α1 and SE, observed at baseline, were lost during CHF. Thus in this new arrhythmogenic canine CHF model, attenuated morning HR rise, blunted autonomic oscillation, decreased cardiac chaos and complexity of heart rate, as well as aberrant time-of-day-dependent variations in many of these parameters were associated with a morning surge of ventricular arrhythmias. PMID:25140699

An evaluation of 3-D traffic simulation modeling capabilities

DOT National Transportation Integrated Search

2007-06-01

The use of 3D modeling in simulation has become the standard for both the military and private sector. Compared to physical models, 3D models are more affordable, more flexible, and can incorporate complex operations. Unlike a physical model, a dynam...

Deriving the pattern speed using dynamical modelling of gas flows in barred galaxies .

NASA Astrophysics Data System (ADS)

Pérez, I.; Freeman, K. C.; Fux, R.; Zurita, A.

In this paper we analyse the methodology to derive the bar pattern speed from dynamical simulations. The results are robust to the changes in the vertical-scale height and in the mass-to-light (M/L) ratios. There is a small range of parameters for which the kinematics can be fitted. We have also taken into account the use of different type of dynamical modelling and the effect of using 2-D vs 1-D models in deriving the pattern speeds. We conclude that the derivation of the bar streaming motions and strength and position of shocks is not greatly affected by the fluid dynamical model used. We show new results on the derivation of the pattern speed for NGC 1530. The best fit pattern speed is around 10 km s-1 kpc-1 , which corresponds to a R_cor/R_bar = 1.4, implying a slower bar than previously derived from more indirect assumptions. With this pattern speed, the global and most local kinematic features are beautifully reproduced. However, the simulations fail to reproduce the velocity gradients close to some bright HII regions in the bar. We have shown from the study of the H{alpha } equivalent widths that the HII regions that are located further away from the bar dust-lane in its leading side, downstream from the main bar dust-lane, are older than the rest by 1.5-2.5 Myr. In addition, a clear spatial correlation was found between the location of HII regions, dust spurs on the trailing side of the bar dust-lane, and the loci of maximum velocity gradients parallel to the bar major axis.

Characterising primary productivity measurements across a dynamic western boundary current region

NASA Astrophysics Data System (ADS)

Everett, Jason D.; Doblin, Martina A.

2015-06-01

Determining the magnitude of primary production (PP) in a changing ocean is a major research challenge. Thousands of estimates of marine PP exist globally, but there remain significant gaps in data availability, particularly in the Southern Hemisphere. In situ PP estimates are generally single-point measurements and therefore we rely on satellite models of PP in order to scale up over time and space. To reduce the uncertainty around the model output, these models need to be assessed against in situ measurements before use. This study examined the vertically-integrated productivity in four water-masses associated with the East Australian Current (EAC), the major western boundary current (WBC) of the South Pacific. We calculated vertically integrated PP from shipboard 14C PP estimates and then compared them to estimates from four commonly used satellite models (ESQRT, VGPM, VGPM-Eppley, VGPM-Kameda) to assess their utility for this region. Vertical profiles of the water-column show each water-mass had distinct temperature-salinity signatures. The depth of the fluorescence-maximum (fmax) increased from onshore (river plume) to offshore (EAC) as light penetration increased. Depth integrated PP was highest in river plumes (792±181 mg C m-2 d-1) followed by the EAC (534±116 mg C m-2 d-1), continental shelf (140±47 mg C m-2 d-1) and cyclonic eddy waters (121±4 mg C m-2 d-1). Surface carbon assimilation efficiency was greatest in the EAC (301±145 mg C (mg Chl-a)-1 d-1) compared to other water masses. All satellite primary production models tested underestimated EAC PP and overestimated continental shelf PP. The ESQRT model had the highest skill and lowest bias of the tested models, providing the best first-order estimates of PP on the continental shelf, including at a coastal time-series station, Port Hacking, which showed considerable inter-annual variability (155-2957 mg C m-2 d-1). This work provides the first estimates of depth integrated PP associated with the East Australian Current in temperate Australia. The ongoing intensification of all WBCs makes it critical to understand the variability in PP at the regional scale. More accurate predictions in the EAC region will require vertically-resolved in situ productivity and bio-optical measurements across multiple time scales to allow development of other models which simulate dynamic ocean conditions.

D-dimer levels over time and the risk of recurrent venous thromboembolism: an update of the Vienna prediction model.

PubMed

Eichinger, Sabine; Heinze, Georg; Kyrle, Paul A

2014-01-02

Patients with unprovoked venous thromboembolism (VTE) can be stratified according to their recurrence risk based on their sex, the VTE location, and D-dimer measured 3 weeks after anticoagulation by the Vienna Prediction Model. We aimed to expand the model to also assess the recurrence risk from later points on. Five hundred and fifty-three patients with a first VTE were followed for a median of 68 months. We excluded patients with VTE provoked by a transient risk factor or female hormone intake, with a natural inhibitor deficiency, the lupus anticoagulant, or cancer. The study end point was recurrent VTE, which occurred in 150 patients. D-dimer levels did not substantially increase over time. Subdistribution hazard ratios (95% confidence intervals) dynamically changed from 2.43 (1.57 to 3.77) at 3 weeks to 2.27 (1.48 to 3.48), 1.98 (1.30 to 3.02) , and 1.73 (1.11 to 2.69) at 3, 9, and 15 months in men versus women, from 1.84 (1.00 to 3.43) to 1.68 (0.91 to 3.10), 1.49 (0.79 to 2.81) , and 1.44 (0.76 to 2.72) in patients with proximal deep vein thrombosis or pulmonary embolism compared with calf vein thrombosis, and from 1.30 (1.07 to 1.58) to 1.27 (1.06 to 1.51), 1.20 (1.02 to 1.41), and 1.13 (0.95 to 1.36) per doubling D-dimer. Using a dynamic landmark competing risks regression approach, we generated nomograms and a web-based calculator to calculate risk scores and recurrence rates from multiple times after anticoagulation. Risk of recurrent VTE after discontinuation of anticoagulation can be predicted from multiple random time points by integrating the patient's sex, location of first VTE, and serial D-dimer measurements.

High-fidelity simulation capability for virtual testing of seismic and acoustic sensors

NASA Astrophysics Data System (ADS)

Wilson, D. Keith; Moran, Mark L.; Ketcham, Stephen A.; Lacombe, James; Anderson, Thomas S.; Symons, Neill P.; Aldridge, David F.; Marlin, David H.; Collier, Sandra L.; Ostashev, Vladimir E.

2005-05-01

This paper describes development and application of a high-fidelity, seismic/acoustic simulation capability for battlefield sensors. The purpose is to provide simulated sensor data so realistic that they cannot be distinguished by experts from actual field data. This emerging capability provides rapid, low-cost trade studies of unattended ground sensor network configurations, data processing and fusion strategies, and signatures emitted by prototype vehicles. There are three essential components to the modeling: (1) detailed mechanical signature models for vehicles and walkers, (2) high-resolution characterization of the subsurface and atmospheric environments, and (3) state-of-the-art seismic/acoustic models for propagating moving-vehicle signatures through realistic, complex environments. With regard to the first of these components, dynamic models of wheeled and tracked vehicles have been developed to generate ground force inputs to seismic propagation models. Vehicle models range from simple, 2D representations to highly detailed, 3D representations of entire linked-track suspension systems. Similarly detailed models of acoustic emissions from vehicle engines are under development. The propagation calculations for both the seismics and acoustics are based on finite-difference, time-domain (FDTD) methodologies capable of handling complex environmental features such as heterogeneous geologies, urban structures, surface vegetation, and dynamic atmospheric turbulence. Any number of dynamic sources and virtual sensors may be incorporated into the FDTD model. The computational demands of 3D FDTD simulation over tactical distances require massively parallel computers. Several example calculations of seismic/acoustic wave propagation through complex atmospheric and terrain environments are shown.

2D MHD AND 1D HD MODELS OF A SOLAR FLARE—A COMPREHENSIVE COMPARISON OF THE RESULTS

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

Falewicz, R.; Rudawy, P.; Murawski, K.

Without any doubt, solar flaring loops possess a multithread internal structure that is poorly resolved, and there are no means to observe heating episodes and thermodynamic evolution of the individual threads. These limitations cause fundamental problems in numerical modeling of flaring loops, such as selection of a structure and a number of threads, and an implementation of a proper model of the energy deposition process. A set of one-dimensional (1D) hydrodynamic and two-dimensional (2D) magnetohydrodynamic models of a flaring loop are developed to compare energy redistribution and plasma dynamics in the course of a prototypical solar flare. Basic parameters ofmore » the modeled loop are set according to the progenitor M1.8 flare recorded in AR 10126 on 2002 September 20 between 09:21 UT and 09:50 UT. The nonideal 1D models include thermal conduction and radiative losses of the optically thin plasma as energy-loss mechanisms, while the nonideal 2D models take into account viscosity and thermal conduction as energy-loss mechanisms only. The 2D models have a continuous distribution of the parameters of the plasma across the loop and are powered by varying in time and space along and across the loop heating flux. We show that such 2D models are an extreme borderline case of a multithread internal structure of the flaring loop, with a filling factor equal to 1. Nevertheless, these simple models ensure the general correctness of the obtained results and can be adopted as a correct approximation of the real flaring structures.« less

On the optical properties of carbon nanotubes. Part I. A general formula for the dynamical optical conductivity

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

Rasmussen, Morten Grud, E-mail: morteng@math.aau.dk; Ricaud, Benjamin, E-mail: benjamin.ricaud@epfl.ch; Savoie, Baptiste, E-mail: baptiste.savoie@gmail.com

2016-02-15

This paper is the first one in a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNTs). Produced by rolling up a graphene sheet, SWNTs owe their intriguing properties to their cylindrical quasi-one-dimensional (quasi-1D) structure (the ratio length/radius is experimentally of order of 10{sup 3}). We model SWNT by circular cylinders of small diameters on the surface of which the conduction electron gas is confined by the electric field generated by the fixed carbon ions. The pair-interaction potential considered is the 3D Coulomb potential restricted to the cylinder. To reflect the quasi-1D structure,more » we introduce a 1D effective many-body Hamiltonian which is the starting-point of our analysis. To investigate the optical properties, we consider a perturbation by a uniform time-dependent electric field modeling an incident light beam along the longitudinal direction. By using Kubo’s method, we derive within the linear response theory an asymptotic expansion in the low-temperature regime for the dynamical optical conductivity at fixed density of particles. The leading term only involves the eigenvalues and associated eigenfunctions of the (unperturbed) 1D effective many-body Hamiltonian and allows us to account for the sharp peaks observed in the optical absorption spectrum of SWNT.« less

Research Summary 3-D Computational Fluid Dynamics (CFD) Model Of The Human Respiratory System

EPA Science Inventory

The U.S. EPA’s Office of Research and Development (ORD) has developed a 3-D computational fluid dynamics (CFD) model of the human respiratory system that allows for the simulation of particulate based contaminant deposition and clearance, while being adaptable for age, ethnicity,...

Computational Fluid Dynamics Modeling of a Supersonic Nozzle and Integration into a Variable Cycle Engine Model

NASA Technical Reports Server (NTRS)

Connolly, Joseph W.; Friedlander, David; Kopasakis, George

2015-01-01

This paper covers the development of an integrated nonlinear dynamic simulation for a variable cycle turbofan engine and nozzle that can be integrated with an overall vehicle Aero-Propulso-Servo-Elastic (APSE) model. A previously developed variable cycle turbofan engine model is used for this study and is enhanced here to include variable guide vanes allowing for operation across the supersonic flight regime. The primary focus of this study is to improve the fidelity of the model's thrust response by replacing the simple choked flow equation convergent-divergent nozzle model with a MacCormack method based quasi-1D model. The dynamic response of the nozzle model using the MacCormack method is verified by comparing it against a model of the nozzle using the conservation element/solution element method. A methodology is also presented for the integration of the MacCormack nozzle model with the variable cycle engine.

Computational Fluid Dynamics Modeling of a Supersonic Nozzle and Integration into a Variable Cycle Engine Model

NASA Technical Reports Server (NTRS)

Connolly, Joseph W.; Friedlander, David; Kopasakis, George

2014-01-01

This paper covers the development of an integrated nonlinear dynamic simulation for a variable cycle turbofan engine and nozzle that can be integrated with an overall vehicle Aero-Propulso-Servo-Elastic (APSE) model. A previously developed variable cycle turbofan engine model is used for this study and is enhanced here to include variable guide vanes allowing for operation across the supersonic flight regime. The primary focus of this study is to improve the fidelity of the model's thrust response by replacing the simple choked flow equation convergent-divergent nozzle model with a MacCormack method based quasi-1D model. The dynamic response of the nozzle model using the MacCormack method is verified by comparing it against a model of the nozzle using the conservation element/solution element method. A methodology is also presented for the integration of the MacCormack nozzle model with the variable cycle engine.

Integration of airborne LiDAR data and voxel-based ray tracing to determine high-resolution solar radiation dynamics at the forest floor: implications for improving stand-scale distributed snowmelt models

NASA Astrophysics Data System (ADS)

Musselman, K. N.; Molotch, N. P.; Margulis, S. A.

2012-12-01

Forest architecture dictates sub-canopy solar irradiance and the resulting patterns can vary seasonally and over short spatial distances. These radiation dynamics are thought to have significant implications on snowmelt processes, regional hydrology, and remote sensing signatures. The variability calls into question many assumptions inherent in traditional canopy models (e.g. Beer's Law) when applied at high resolution (i.e. 1 m). We present a method of estimating solar canopy transmissivity using airborne LiDAR data. The canopy structure is represented in 3-D voxel space (i.e. a cubic discretization of a 3-D domain analogous to a pixel representation of a 2-D space). The solar direct beam canopy transmissivity (DBT) is estimated with a ray-tracing algorithm and the diffuse component is estimated from LiDAR-derived effective LAI. Results from one year at five-minute temporal and 1 m spatial resolutions are presented from Sequoia National Park. Compared to estimates from 28 hemispherical photos, the ray-tracing model estimated daily mean DBT with a 10% average error, while the errors from a Beer's-type DBT estimate exceeded 20%. Compared to the ray-tracing estimates, the Beer's-type transmissivity method was unable to resolve complex spatial patterns resulting from canopy gaps, individual tree canopies and boles, and steep variable terrain. The snowmelt model SNOWPACK was applied at locations of ultrasonic snow depth sensors. Two scenarios were tested; 1) a nominal case where canopy model parameters were obtained from hemispherical photographs, and 2) an explicit scenario where the model was modified to accept LiDAR-derived time-variant DBT. The bulk canopy treatment was generally unable to simulate the sub-canopy snowmelt dynamics observed at the depth sensor locations. The explicit treatment reduced error in the snow disappearance date by one week and both positive and negative melt-season SWE biases were reduced. The results highlight the utility of LiDAR canopy measurements and physically based snowmelt models to simulate spatially distributed stand- and slope-scale snowmelt dynamics at resolutions necessary to capture the inherent underlying variability.iDAR-derived solar direct beam canopy transmissivity computed as the daily average for March 1st and May 1st.

I. Jet Formation and Evolution Due to 3D Magnetic Reconnection

NASA Astrophysics Data System (ADS)

González-Avilés, J. J.; Guzmán, F. S.; Fedun, V.; Verth, G.; Shelyag, S.; Regnier, S.

2018-04-01

Using simulated data-driven, 3D resistive MHD simulations of the solar atmosphere, we show that 3D magnetic reconnection may be responsible for the formation of jets with the characteristics of Type II spicules. We numerically model the photosphere-corona region using the C7 equilibrium atmosphere model. The initial magnetic configuration is a 3D potential magnetic field, extrapolated up to the solar corona region from a dynamic realistic simulation of the solar photospheric magnetoconvection model that mimics the quiet-Sun. In this case, we consider a uniform and constant value of the magnetic resistivity of 12.56 Ω m. We have found that the formation of the jet depends on the Lorentz force, which helps to accelerate the plasma upward. Analyzing various properties of the jet dynamics, we found that the jet structure shows a Doppler shift close to regions with high vorticity. The morphology, the upward velocity covering a range up to 130 km s‑1, and the timescale formation of the structure between 60 and 90 s, are similar to those expected for Type II spicules.

Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation

DOE PAGES

Abrams, T.; Jaworski, M. A.; Chen, M.; ...

2015-12-17

Lithium-coated high-Z substrates are planned for use in the NSTX-U divertor and are a candidate plasma facing component (PFC) for reactors, but it remains necessary to characterize the gross Li erosion rate under high plasma fluxes (>10 23 m -2 s -1), typical for the divertor region. In this work, a realistic model for the compositional evolution of a Li/D layer is developed that incorporates first principles molecular dynamics (MD) simulations of D diffusion in liquid Li. Predictions of Li erosion from a mixed Li/D material are also developed that include formation of lithium deuteride (LiD). The erosion rate ofmore » Li from LiD is predicted to be significantly lower than from pure Li. This prediction is tested in the Magnum-PSI linear plasma device at ion fluxes of 10 23-10 24 m -2 s -1 and Li surface temperatures. ≤800 °C. Li/LiD coatings ranging in thickness from 0.2 to 500 μm are studied. The dynamic D/Li concentrations are inferred via diffusion simulations. The pure Li erosion rate remains greater than Langmuir Law evaporation, as expected. For mixed-material Li/LiD surfaces, the erosion rates are reduced, in good agreement with modelling in almost all cases. Lastly, these results imply that the temperature limit for a Li-coated PFC may be significantly higher than previously imagined.« less

The use of hydro-dynamic models in the practice-oriented education of engineering students

NASA Astrophysics Data System (ADS)

Sziebert, J.; Zellei, L.; Tamás, E. A.

2009-04-01

Management tasks related to open channel flows became rather comprehensive and multi-disciplinary, particularly with the predominancy of nature management aspects. The water regime of our rivers has proven to reach extremities more and more frequently in the past decades. In order to develop and analyse alternative solutions and to handle and resolve conflicts of interests, we apply 1D hydro-dynamic models in education for the explanation of processes and to improve practical skills of our students.

A deterministic, dynamic systems model of cow-calf production: The effects of the duration of postpartum anestrus on production parameters over a 10-year horizon.

PubMed

Shane, D D; Larson, R L; Sanderson, M W; Miesner, M; White, B J

2017-04-01

The duration of postpartum anestrus (dPPA) is important to consider for reproductive performance and efficiency in cow-calf operations. We developed a deterministic, dynamic systems model of cow-calf production over a 10-yr horizon to model the effects that dPPA had on measures of herd productivity, including the percentage of cows cycling before the end of the first 21 d of the breeding season (%C21), the percentage of cows pregnant at pregnancy diagnosis (%PPD), the distribution of pregnancy by 21-d breeding intervals, the kilograms of calf weaned (KW), the kilograms of calf weaned per cow exposed (KPC), and the replacement percentage. A 1,000-animal herd was modeled, with the beginning and ending dates for a 63-d natural service breeding season being the same for eligible replacement heifers (nulliparous cows) and cows (primiparous and multiparous cows). Herds were simulated to have a multiparous cow dPPA of 50, 60, 70, or 80 d, with the dPPA for primiparous cows being set to 50, 60, 70, 80, 90, 100, or 110 d. Only combinations where the primiparous dPPA was greater than or equal to the multiparous dPPA were included, resulting in 22 model herds being simulated in the analysis. All other model parameters were held constant between simulations. In model season 10, the %C21 was 96.2% when the multiparous cow and primiparous cow dPPA was 50 d and was 48.3% when the multiparous cow and primiparous cow dPPA was 80 d. The %PPD in model season 10 for these same herds was 95.1% and 86.0%, respectively. The percentage of the herd becoming pregnant in the first 21 d of the breeding season also differed between these herds (61.8% and 31.3%, respectively). The 10-yr total KW was more than 275,000 kg greater for the herd with a 50-d multiparous cow and primiparous cow dPPA when compared with the herd with the 80-d multiparous and primiparous cow dPPA and had a model season 10 KPC of 180.8 kg compared with 151.4 kg for the longer dPPA. The model results show that both the multiparous cow and primiparous cow dPPA affect herd productivity outcomes and that a dPPA less than 60 d results in improved production outcomes relative to longer dPPA. Veterinarians and producers should consider determining the dPPA to aid in making management decisions to improve reproductive performance of cow-calf herds.

Mathematical modeling of sample stacking methods in microfluidic systems

NASA Astrophysics Data System (ADS)

Horek, Jon

Gradient focusing methods are a general class of experimental techniques used to simultaneously separate and increase the cross-sectionally averaged concentration of charged particle mixtures. In comparison, Field Amplified Sample Stacking (FASS) techniques first concentrate the collection of molecules before separating them. Together, we denote gradient focusing and FASS methods "sample stacking" and study the dynamics of a specific method, Temperature Gradient Focusing (TGF), in which an axial temperature gradient is applied along a channel filled with weak buffer. Gradients in electroosmotic fluid flow and electrophoretic species velocity create the simultaneous separating and concentrating mechanism mentioned above. In this thesis, we begin with the observation that very little has been done to model the dynamics of gradient focusing, and proceed to solve the fundamental equations of fluid mechanics and scalar transport, assuming the existence of slow axial variations and the Taylor-Aris dispersion coefficient. In doing so, asymptotic methods reduce the equations from 3D to 1D, and we arrive at a simple 1D model which can be used to predict the transient evolution of the cross-sectionally averaged analyte concentration. In the second half of this thesis, we run several numerical focusing experiments with a 3D finite volume code. Comparison of the 1D theory and 3D simulations illustrates not only that the asymptotic theory converges as a certain parameter tends to zero, but also that fairly large axial slip velocity gradients lead to quite small errors in predicted steady variance. Additionally, we observe that the axial asymmetry of the electrophoretic velocity model leads to asymmetric peak shapes, a violation of the symmetric Gaussians predicted by the 1D theory. We conclude with some observations on the effect of Peclet number and gradient strength on the performance of focusing experiments, and describe a method for experimental optimization. Such knowledge is useful for design of lab-on-a-chip devices.

Detection of phasic dopamine by D1 and D2 striatal medium spiny neurons.

PubMed

Yapo, Cedric; Nair, Anu G; Clement, Lorna; Castro, Liliana R; Hellgren Kotaleski, Jeanette; Vincent, Pierre

2017-12-15

Brief dopamine events are critical actors of reward-mediated learning in the striatum; the intracellular cAMP-protein kinase A (PKA) response of striatal medium spiny neurons to such events was studied dynamically using a combination of biosensor imaging in mouse brain slices and in silico simulations. Both D1 and D2 medium spiny neurons can sense brief dopamine transients in the sub-micromolar range. While dopamine transients profoundly change cAMP levels in both types of medium spiny neurons, the PKA-dependent phosphorylation level remains unaffected in D2 neurons. At the level of PKA-dependent phosphorylation, D2 unresponsiveness depends on protein phosphatase-1 (PP1) inhibition by DARPP-32. Simulations suggest that D2 medium spiny neurons could detect transient dips in dopamine level. The phasic release of dopamine in the striatum determines various aspects of reward and action selection, but the dynamics of the dopamine effect on intracellular signalling remains poorly understood. We used genetically encoded FRET biosensors in striatal brain slices to quantify the effect of transient dopamine on cAMP or PKA-dependent phosphorylation levels, and computational modelling to further explore the dynamics of this signalling pathway. Medium-sized spiny neurons (MSNs), which express either D 1 or D 2 dopamine receptors, responded to dopamine by an increase or a decrease in cAMP, respectively. Transient dopamine showed similar sub-micromolar efficacies on cAMP in both D1 and D2 MSNs, thus challenging the commonly accepted notion that dopamine efficacy is much higher on D 2 than on D 1 receptors. However, in D2 MSNs, the large decrease in cAMP level triggered by transient dopamine did not translate to a decrease in PKA-dependent phosphorylation level, owing to the efficient inhibition of protein phosphatase 1 by DARPP-32. Simulations further suggested that D2 MSNs can also operate in a 'tone-sensing' mode, allowing them to detect transient dips in basal dopamine. Overall, our results show that D2 MSNs may sense much more complex patterns of dopamine than previously thought. © 2017 The Authors. The Journal of Physiology © 2017 The Physiological Society.

Three-dimensional hydrodynamical CO5BOLD model atmospheres of red giant stars. VI. First chromosphere model of a late-type giant

NASA Astrophysics Data System (ADS)

Wedemeyer, Sven; Kučinskas, Arūnas; Klevas, Jonas; Ludwig, Hans-Günter

2017-10-01

Aims: Although observational data unequivocally point to the presence of chromospheres in red giant stars, no attempts have been made so far to model them using 3D hydrodynamical model atmospheres. We therefore compute an exploratory 3D hydrodynamical model atmosphere for a cool red giant in order to study the dynamical and thermodynamic properties of its chromosphere, as well as the influence of the chromosphere on its observable properties. Methods: Three-dimensional radiation hydrodynamics simulations are carried out with the CO5BOLD model atmosphere code for a star with the atmospheric parameters (Teff ≈ 4010 K, log g = 1.5, [ M / H ] = 0.0), which are similar to those of the K-type giant star Aldebaran (α Tau). The computational domain extends from the upper convection zone into the chromosphere (7.4 ≥ log τRoss ≥ - 12.8) and covers several granules in each horizontal direction. Using this model atmosphere, we compute the emergent continuum intensity maps at different wavelengths, spectral line profiles of Ca II K, the Ca II infrared triplet line at 854.2 nm, and Hα, as well as the spectral energy distribution (SED) of the emergent radiative flux. Results: The initial model quickly develops a dynamical chromosphere that is characterised by propagating and interacting shock waves. The peak temperatures in the chromospheric shock fronts reach values of up to 5000 K, although the shock fronts remain quite narrow. Similar to the Sun, the gas temperature distribution in the upper layers of red giant stars is composed of a cool component due to adiabatic cooling in the expanding post-shock regions and a hot component due to shock waves. For this red giant model, the hot component is a rather flat high-temperature tail, which nevertheless affects the resulting average temperatures significantly. Conclusions: The simulations show that the atmospheres of red giant stars are dynamic and intermittent. Consequently, many observable properties cannot be reproduced with static 1D models, but require advanced 3D hydrodynamical modelling. Furthermore, including a chromosphere in the models might produce significant contributions to the emergent UV flux.

2D IR spectra of cyanide in water investigated by molecular dynamics simulations

USGS Publications Warehouse

Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

2013-01-01

Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

Lattice Boltzmann Method for 3-D Flows with Curved Boundary

NASA Technical Reports Server (NTRS)

Mei, Renwei; Shyy, Wei; Yu, Dazhi; Luo, Li-Shi

2002-01-01

In this work, we investigate two issues that are important to computational efficiency and reliability in fluid dynamics applications of the lattice, Boltzmann equation (LBE): (1) Computational stability and accuracy of different lattice Boltzmann models and (2) the treatment of the boundary conditions on curved solid boundaries and their 3-D implementations. Three athermal 3-D LBE models (D3QI5, D3Ql9, and D3Q27) are studied and compared in terms of efficiency, accuracy, and robustness. The boundary treatment recently developed by Filippova and Hanel and Met et al. in 2-D is extended to and implemented for 3-D. The convergence, stability, and computational efficiency of the 3-D LBE models with the boundary treatment for curved boundaries were tested in simulations of four 3-D flows: (1) Fully developed flows in a square duct, (2) flow in a 3-D lid-driven cavity, (3) fully developed flows in a circular pipe, and (4) a uniform flow over a sphere. We found that while the fifteen-velocity 3-D (D3Ql5) model is more prone to numerical instability and the D3Q27 is more computationally intensive, the 63Q19 model provides a balance between computational reliability and efficiency. Through numerical simulations, we demonstrated that the boundary treatment for 3-D arbitrary curved geometry has second-order accuracy and possesses satisfactory stability characteristics.

Limitations in electrophysiological model development and validation caused by differences between simulations and experimental protocols.

PubMed

Carro, Jesús; Rodríguez-Matas, José F; Monasterio, Violeta; Pueyo, Esther

2017-10-01

Models of ion channel dynamics are usually built by fitting isolated cell experimental values of individual parameters while neglecting the interaction between them. Another shortcoming regards the estimation of ionic current conductances, which is often based on quantification of Action Potential (AP)-derived markers. Although this procedure reduces the uncertainty in the calculation of conductances, many studies evaluate electrophysiological AP-derived markers from single cell simulations, whereas experimental measurements are obtained from tissue preparations. In this work, we explore the limitations of these approaches to estimate ion channel dynamics and maximum current conductances and how they could be overcome by using multiscale simulations of experimental protocols. Four human ventricular cell models, namely ten Tusscher and Panfilov (2006), Grandi et al. (2010), O'Hara et al. (2011), and Carro et al. (2011), were used. Two problems involving scales from ion channels to tissue were investigated: 1) characterization of L-type calcium voltage-dependent inactivation I Ca,L ; 2) identification of major ionic conductance contributors to steady-state AP markers, including APD 90 , APD 75 , APD 50 , APD 25 , Triangulation and maximal and minimal values of V and dV/dt during the AP (V max , V min , dV/dt max , dV/dt min ). Our results show that: 1) I Ca,L inactivation characteristics differed significantly when calculated from model equations and from simulations reproducing the experimental protocols. 2) Large differences were found in the ionic currents contributors to APD 25 , Triangulation, V max , dV/dt max and dV/dt min between single cells and 1D-tissue. When proposing any new model formulation, or evaluating an existing model, consistency between simulated and experimental data should be verified considering all involved effects and scales. Copyright © 2016 Elsevier Ltd. All rights reserved.

UA-ICON - A non-hydrostatic global model for studying gravity waves from the troposphere to the thermosphere

NASA Astrophysics Data System (ADS)

Borchert, Sebastian; Zängl, Günther; Baldauf, Michael; Zhou, Guidi; Schmidt, Hauke; Manzini, Elisa

2017-04-01

In numerical weather prediction as well as climate simulations, there are ongoing efforts to raise the upper model lid, acknowledging the possible influence of middle and upper atmosphere dynamics on tropospheric weather and climate. As the momentum deposition of gravity waves (GWs) is responsible for key features of the large scale flow in the middle and upper atmosphere, the upward model extension has put GWs in the focus of atmospheric research needs. The Max Planck Institute for Meteorology (MPI-M) and the German Weather Service (DWD) have been developing jointly the non-hydrostatic global model ICON (Zängl et al, 2015) which features a new dynamical core based on an icosahedral grid. The extension of ICON beyond the mesosphere, where most GWs deposit their momentum, requires, e.g., relaxing the shallow-atmosphere and other traditional approximations as well as implementing additional physical processes that are important to the upper atmosphere. We would like to present aspects of the model development and its evaluation, and first results from a simulation of a period of the DEEPWAVE campaign in New Zealand in 2014 (Fritts et al, 2016) using grid nesting up to a horizontal mesh size of about 1.25 km. This work is part of the research unit: Multi-Scale Dynamics of Gravity Waves (MS-GWaves: sub-project GWING, https://ms-gwaves.iau.uni-frankfurt.de/index.php), funded by the German Research Foundation. Fritts, D.C. and Coauthors, 2016: "The Deep Propagating Gravity Wave Experiment (DEEPWAVE): An airborne and ground-based exploration of gravity wave propagation and effects from their sources throughout the lower and middle atmosphere". Bull. Amer. Meteor. Soc., 97, 425 - 453, doi:10.1175/BAMS-D-14-00269.1 Zängl, G., Reinert, D., Ripodas, P., Baldauf, M., 2015: "The ICON (ICOsahedral Non-hydrostatic) modelling framework of DWD and MPI-M: Description of the non-hydrostatic dynamical core". Quart. J. Roy. Met. Soc., 141, 563 - 579, doi:10.1002/qj.2378

Fibre inflation and α-attractors

NASA Astrophysics Data System (ADS)

Kallosh, Renata; Linde, Andrei; Roest, Diederik; Westphal, Alexander; Yamada, Yusuke

2018-02-01

Fibre inflation is a specific string theory construction based on the Large Volume Scenario that produces an inflationary plateau. We outline its relation to α-attractor models for inflation, with the cosmological sector originating from certain string theory corrections leading to α = 2 and α = 1/2. Above a certain field range, the steepening effect of higher-order corrections leads first to the breakdown of single-field slow-roll and after that to the onset of 2-field dynamics: the overall volume of the extra dimensions starts to participate in the effective dynamics. Finally, we propose effective supergravity models of fibre inflation based on an \\overline{D3} uplift term with a nilpotent superfield. Specific moduli dependent \\overline{D3} induced geometries lead to cosmological fibre models but have in addition a de Sitter minimum exit. These supergravity models motivated by fibre inflation are relatively simple, stabilize the axions and disentangle the Hubble parameter from supersymmetry breaking.

Understanding the role of spin-motion coupling in Ramsey spectroscopy

NASA Astrophysics Data System (ADS)

Koller, Andrew; Beverland, Michael; Mundinger, Joshua; Gorshkov, Alexey; Rey, Ana Maria

2014-05-01

Ramsey spectroscopy has become a powerful technique for probing non-equilibrium dynamics of internal (pseudospin) degrees of freedom of interacting systems. In many theoretical treatments, the key to understanding the dynamics has been to assume the external (motional) degrees of freedom are decoupled from the pseudospin degrees of freedom. Determining the validity of this approximation - known as the spin model approximation - has not been addressed in detail. We shed light in this direction by calculating Ramsey dynamics exactly for two interacting spin-1/2 particles in a harmonic trap. We find that in 1D the spin model assumption works well over a wide range of experimentally-relevant conditions, but can fail at time scales longer than those set by the mean interaction energy. Surprisingly, in 2D a modified version of the spin model is exact to first order in the interaction strength. This analysis is important for a correct interpretation of Ramsey spectroscopy and has broad applications ranging from precision measurements to quantum information and to fundamental probes of many-body systems. Supported by NSF, ARO-DARPA-OLE, AFOSR, NIST, the Lee A. DuBridge and Gordon and Betty Moore Foundations, and the NDSEG program.

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles.

PubMed

Pedone, Alfonso; Charpentier, Thibault; Menziani, Maria Cristina

2010-06-21

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shielding and quadrupolar parameters), which are then used to simulate solid-state 1D and 2D-NMR spectra of silicon-29, oxygen-17 and calcium-43, is achieved by the gauge including projector augmented-wave (GIPAW) and the projector augmented-wave (PAW) methods. It is shown that the limitations due to the finite size of the MD models can be overcome using a Kernel Estimation Density (KDE) approach to simulate the spectra since it better accounts for the disorder effects on the NMR parameter distribution. KDE allows reconstructing a smoothed NMR parameter distribution from the MD/GIPAW data. Simulated NMR spectra calculated with the present approach are found to be in excellent agreement with the experimental data. This further validates the CaSiO(3) structural model obtained by MD simulations allowing the inference of relationships between structural data and NMR response. The methods used to simulate 1D and 2D-NMR spectra from MD GIPAW data have been integrated in a package (called fpNMR) freely available on request.

An elemental mercury diffusion coefficient for natural waters determined by molecular dynamics simulation.

PubMed

Kuss, Joachim; Holzmann, Jörg; Ludwig, Ralf

2009-05-01

Mercury is a priority pollutant as its mobility between the hydrosphere and the atmosphere threatens the biosphere globally. The air-water gas transfer of elemental mercury (Hg0) is controlled by its diffusion through the water-side boundary layer and thus by its diffusion coefficient, D(Hg), the value of which, however, has not been established. Here, the diffusion of Hg0 in water was modeled by molecular dynamics (MD) simulation and the diffusion coefficient subsequently determined. Therefore the movement of either Hg(0) or xenon and 1000 model water molecules (TIP4P-Ew) were traced for time spans of 50 ns. The modeled D(Xe) of the monatomic noble gas agreed well with measured data; thus, MD simulation was assumed to be a reliable approach to determine D(Hg) for monatomic Hg(0) as well. Accordingly, Hg(0) diffusion was then simulated for freshwater and seawater, and the data were well-described by the equation of Eyring. The activation energies for the diffusion of Hg0 in freshwater was 17.0 kJ mol(-1) and in seawater 17.8 kJ mol(-1). The newly determined D(Hg) is clearly lower than the one previously used for an oceanic mercury budget. Thus, its incorporation into the model should lead to lower estimates of global ocean mercury emissions.

New 3D model for dynamics modeling

NASA Astrophysics Data System (ADS)

Perez, Alain

1994-05-01

The wrist articulation represents one of the most complex mechanical systems of the human body. It is composed of eight bones rolling and sliding along their surface and along the faces of the five metacarpals of the hand and the two bones of the arm. The wrist dynamics are however fundamental for the hand movement, but it is so complex that it still remains incompletely explored. This work is a part of a new concept of computer-assisted surgery, which consists in developing computer models to perfect surgery acts by predicting their consequences. The modeling of the wrist dynamics are based first on the static model of its bones in three dimensions. This 3D model must optimise the collision detection procedure which is the necessary step to estimate the physical contact constraints. As many other possible computer vision models do not fit with enough precision to this problem, a new 3D model has been developed thanks to the median axis of the digital distance map of the bones reconstructed volume. The collision detection procedure is then simplified for contacts are detected between spheres. The experiment of this original 3D dynamic model products realistic computer animation images of solids in contact. It is now necessary to detect ligaments on digital medical images and to model them in order to complete a wrist model.

Pseudogap and conduction dimensionalities in high-Tc superconductors

NASA Astrophysics Data System (ADS)

Das Arulsamy, Andrew; Ong, P. C.; Ong, M. T.

2003-01-01

The nature of normal state charge-carriers' dynamics and the transition in conduction and gap dimensionalities between 2D and 3D for YBa2Cu3O7-δ and Bi2Sr2Ca1- xYxCu2O8 high-Tc superconductors were described by computing and fitting the resistivity curves, /ρ(T,δ,x). These were carried out by utilizing the 2D and 3D Fermi liquid and ionization energy (EI) based resistivity models coupled with charge-spin separation based /t-/J model (Phys. Rev. B 64 (2001) 104516). /ρ(T,δ,x) curves of Y123 and Bi2212 samples indicate the beginning of the transition of conduction and gap from 2D to 3D with reduction in oxygen content /(7-δ) and Ca2+(1-x) as such, /c-axis pseudogap could be a different phenomenon from superconductor and spin gaps. These models also indicate that the recent MgB2 superconductor is at least not Y123 or Bi2212 type.

Hydrodynamic modelling of a tidal delta wetland using an enhanced quasi-2D model

NASA Astrophysics Data System (ADS)

Wester, Sjoerd J.; Grimson, Rafael; Minotti, Priscilla G.; Booija, Martijn J.; Brugnach, Marcela

2018-04-01

Knowledge about the hydrological regime of wetlands is key to understand their physical and biological properties. Modelling hydrological and hydrodynamic processes within a wetland is therefore becoming increasingly important. 3D models have successfully modelled wetland dynamics but depend on very detailed bathymetry and land topography. Many 1D and 2D models of river deltas highly simplify the interaction between the river and wetland area or simply neglect the wetland area. This study proposes an enhanced quasi-2D modelling strategy that captures the interaction between river discharge and moon tides and the resulting hydrodynamics, while using the scarce data available. The water flow equations are discretised with an interconnected irregular cell scheme, in which a simplification of the 1D Saint-Venant equations is used to define the water flow between cells. The spatial structure of wetlands is based on the ecogeomorphology in complex estuarine deltas. The islands within the delta are modelled with levee cells, creek cells and an interior cell representing a shallow marsh wetland. The model is calibrated for an average year and the model performance is evaluated for another average year and additionally an extreme dry three-month period and an extreme wet three-month period. The calibration and evaluation are done based on two water level measurement stations and two discharge measurement stations, all located in the main rivers. Additional calibration is carried out with field water level measurements in a wetland area. Accurate simulations are obtained for both calibration and evaluation with high correlations between observed and simulated water levels and simulated discharges in the same order of magnitude as observed discharges. Calibration against field measurements showed that the model can successfully simulate the overflow mechanism in wetland areas. A sensitivity analysis for several wetland parameters showed that these parameters are all influencing the water level fluctuation within the wetlands to varying degrees. The enhanced quasi-2D model has the potential to accurately simulate river and wetland dynamics for large wetland areas and help to understand their hydrodynamics.

Using Affordable Data Capturing Devices for Automatic 3d City Modelling

NASA Astrophysics Data System (ADS)

Alizadehashrafi, B.; Abdul-Rahman, A.

2017-11-01

In this research project, many movies from UTM Kolej 9, Skudai, Johor Bahru (See Figure 1) were taken by AR. Drone 2. Since the AR drone 2.0 has liquid lens, while flying there were significant distortions and deformations on the converted pictures of the movies. Passive remote sensing (RS) applications based on image matching and Epipolar lines such as Agisoft PhotoScan have been tested to create the point clouds and mesh along with 3D models and textures. As the result was not acceptable (See Figure 2), the previous Dynamic Pulse Function based on Ruby programming language were enhanced and utilized to create the 3D models automatically in LoD3. The accuracy of the final 3D model is almost 10 to 20 cm. After rectification and parallel projection of the photos based on some tie points and targets, all the parameters were measured and utilized as an input to the system to create the 3D model automatically in LoD3 in a very high accuracy.

Significance of settling model structures and parameter subsets in modelling WWTPs under wet-weather flow and filamentous bulking conditions.

PubMed

Ramin, Elham; Sin, Gürkan; Mikkelsen, Peter Steen; Plósz, Benedek Gy

2014-10-15

Current research focuses on predicting and mitigating the impacts of high hydraulic loadings on centralized wastewater treatment plants (WWTPs) under wet-weather conditions. The maximum permissible inflow to WWTPs depends not only on the settleability of activated sludge in secondary settling tanks (SSTs) but also on the hydraulic behaviour of SSTs. The present study investigates the impacts of ideal and non-ideal flow (dry and wet weather) and settling (good settling and bulking) boundary conditions on the sensitivity of WWTP model outputs to uncertainties intrinsic to the one-dimensional (1-D) SST model structures and parameters. We identify the critical sources of uncertainty in WWTP models through global sensitivity analysis (GSA) using the Benchmark simulation model No. 1 in combination with first- and second-order 1-D SST models. The results obtained illustrate that the contribution of settling parameters to the total variance of the key WWTP process outputs significantly depends on the influent flow and settling conditions. The magnitude of the impact is found to vary, depending on which type of 1-D SST model is used. Therefore, we identify and recommend potential parameter subsets for WWTP model calibration, and propose optimal choice of 1-D SST models under different flow and settling boundary conditions. Additionally, the hydraulic parameters in the second-order SST model are found significant under dynamic wet-weather flow conditions. These results highlight the importance of developing a more mechanistic based flow-dependent hydraulic sub-model in second-order 1-D SST models in the future. Copyright © 2014 Elsevier Ltd. All rights reserved.

Convective Dynamics and Disequilibrium Chemistry in the Atmospheres of Giant Planets and Brown Dwarfs

NASA Astrophysics Data System (ADS)

Bordwell, Baylee; Brown, Benjamin P.; Oishi, Jeffrey S.

2018-02-01

Disequilibrium chemical processes significantly affect the spectra of substellar objects. To study these effects, dynamical disequilibrium has been parameterized using the quench and eddy diffusion approximations, but little work has been done to explore how these approximations perform under realistic planetary conditions in different dynamical regimes. As a first step toward addressing this problem, we study the localized, small-scale convective dynamics of planetary atmospheres by direct numerical simulation of fully compressible hydrodynamics with reactive tracers using the Dedalus code. Using polytropically stratified, plane-parallel atmospheres in 2D and 3D, we explore the quenching behavior of different abstract chemical species as a function of the dynamical conditions of the atmosphere as parameterized by the Rayleigh number. We find that in both 2D and 3D, chemical species quench deeper than would be predicted based on simple mixing-length arguments. Instead, it is necessary to employ length scales based on the chemical equilibrium profile of the reacting species in order to predict quench points and perform chemical kinetics modeling in 1D. Based on the results of our simulations, we provide a new length scale, derived from the chemical scale height, that can be used to perform these calculations. This length scale is simple to calculate from known chemical data and makes reasonable predictions for our dynamical simulations.

A Three-Wave Model of the Stratosphere with Coupled Dynamics, Radiation and Photochemistry. Appendix M

NASA Technical Reports Server (NTRS)

Shia, Run-Lie; Zhou, Shuntai; Ko, Malcolm K. W.; Sze, Nien-Dak; Salstein, David; Cady-Pereira, Karen

1997-01-01

A zonal mean chemistry transport model (2-D CTM) coupled with a semi-spectral dynamical model is used to simulate the distributions of trace gases in the present day atmosphere. The zonal-mean and eddy equations for the velocity and the geopotential height are solved in the semi-spectral dynamical model. The residual mean circulation is derived from these dynamical variables and used to advect the chemical species in the 2- D CTM. Based on a linearized wave transport equation, the eddy diffusion coefficients for chemical tracers are expressed in terms of the amplitude, frequency and growth rate of dynamical waves; local chemical loss rates; and a time constant parameterizing small scale mixing. The contributions to eddy flux are from the time varying wave amplitude (transient eddy), chemical reactions (chemical eddy) and small scale mixing. In spite of the high truncation in the dynamical module (only three longest waves are resolved), the model has simulated many observed characteristics of stratospheric dynamics and distribution of chemical species including ozone. Compared with the values commonly used in 2-D CTMs, the eddy diffusion coefficients for chemical species calculated in this model are smaller, especially in the subtropics. It is also found that the chemical eddy diffusion has only a small effects in determining the distribution of most slow species, including ozone in the stratosphere.

Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: Homology modelling, molecular dynamics simulations and identification of key binding requirements.

PubMed

Taban, Ismail M; Zhu, Jinge; DeLuca, Hector F; Simons, Claire

2017-10-15

A homology model of human CYP27B1 was built using MOE and was further optimised by molecular dynamics simulations of the hCYP27B1 homology model and a hCYP27B1-SDZ-88357 complex. Docking results from the hCYP27B1-SDZ-88357 complex showed amino acids Arg107, Asn387 and Asp320 have an important role in binding interaction, with Asp320 part of the important acid-alcohol pair situated in the I-helix with the conserved sequence (A/G) GX (E/D) (T/S), which assumes an essential role in the binding of an oxygen molecule for catalysis. Additional docking experiments with selective hCYP27B1 or hCYP24A1 inhibitors using both the hCYP27B1 model and a triple mutant hCYP24A1 model provided further support for the importance of H-bonding interactions with the three identified active site amino acids. To confirm the role of Arg107, Asn387 and Asp320 in the active site of hCYP27B1 compounds were designed that would form H-bonding interactions, as determined from docking experiments with the hCYP27B1 model. Subsequent synthesis and CYP24A1 and CYP27B1 enzyme assays of the designed compounds 1a and 1b showed a∼5-fold selectivity for CYP27B1 confirming the importance of Asp320 in particular and also Asn387 and Arg107 as important amino acids for CYP27B1 inhibitory activity. Copyright © 2017 Elsevier Ltd. All rights reserved.

CAD-Based Modeling of Advanced Rotary Wing Structures for Integrated 3-D Aeromechanics Analysis

NASA Astrophysics Data System (ADS)

Staruk, William

This dissertation describes the first comprehensive use of integrated 3-D aeromechanics modeling, defined as the coupling of 3-D solid finite element method (FEM) structural dynamics with 3-D computational fluid dynamics (CFD), for the analysis of a real helicopter rotor. The development of this new methodology (a departure from how rotor aeroelastic analysis has been performed for 40 years), its execution on a real rotor, and the fundamental understanding of aeromechanics gained from it, are the key contributions of this dissertation. This work also presents the first CFD/CSD analysis of a tiltrotor in edgewise flight, revealing many of its unique loading mechanisms. The use of 3-D FEM, integrated with a trim solver and aerodynamics modeling, has the potential to enhance the design of advanced rotors by overcoming fundamental limitations of current generation beam-based analysis tools and offering integrated internal dynamic stress and strain predictions for design. Two primary goals drove this research effort: 1) developing a methodology to create 3-D CAD-based brick finite element models of rotors including multibody joints, controls, and aerodynamic interfaces, and 2) refining X3D, the US Army's next generation rotor structural dynamics solver featuring 3-D FEM within a multibody formulation with integrated aerodynamics, to model a tiltrotor in the edgewise conversion flight regime, which drives critical proprotor structural loads. Prior tiltrotor analysis has primarily focused on hover aerodynamics with rigid blades or forward flight whirl-flutter stability with simplified aerodynamics. The first goal was met with the development of a detailed methodology for generating multibody 3-D structural models, starting from CAD geometry, continuing to higher-order hexahedral finite element meshing, to final assembly of the multibody model by creating joints, assigning material properties, and defining the aerodynamic interface. Several levels of verification and validation were carried out systematically, covering formulation, model accuracy, and accuracy of the physics of the problem and the many complex coupled aeromechanical phenomena that characterize the behavior of a tiltrotor in the conversion corridor. Compatibility of the new structural analysis models with X3D is demonstrated using analytical test cases, including 90° twisted beams and thick composite plates, and a notional bearingless rotor. Prediction of deformations and stresses in composite beams and plates is validated and verified against experimental measurements, theory, and state-of-the-art beam models. The second goal was met through integrated analysis of the Tilt Rotor Aeroacoustic Model (TRAM) proprotor using X3D coupled to Helios--the US Army's next generation CFD framework featuring a high fidelity Reynolds-average Navier-Stokes (RANS) structured/unstructured overset solver--as well as low order aerodynamic models. Although development of CFD was not part of this work, coupling X3D with Helios was, including establishing consistent interface definitions for blade deformations (for CFD mesh motion), aerodynamic interfaces (for loads transfer), and rotor control angles (for trim). It is expected that this method and solver will henceforth be an integral part of the Helios framework, providing an equal fidelity of representation for fluids and structures in the development of future advanced rotor systems. Structural dynamics analysis of the TRAM model show accurate prediction of the lower natural frequencies, demonstrating the ability to model advanced rotors from first principles using 3-D structural dynamics, and a study of how joint properties affect these frequencies reveals how X3D can be used as a detailed design tool. The CFD/CSD analysis reveals accurate prediction of rotor performance and airloads in edgewise flight when compared to wind tunnel test data. Structural blade loads trends are well predicted at low thrust, but a 3/rev component of flap and lag bending moment appearing in test data at high thrust remains a mystery. Efficiently simulating a gimbaled rotor is not trivial; a time-domain method with only a single blade model is proposed and tested. The internal stress in the blade, particularly at its root where the gimbal action has major influence, is carefully examined, revealing complex localized loading patterns.

Resolving Orbital and Climate Keys of Earth and Extraterrestrial Environments with Dynamics (ROCKE-3D) 1.0: A General Circulation Model for Simulating the Climates of Rocky Planets

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

Way, M. J.; Aleinov, I.; Amundsen, David S.

Resolving Orbital and Climate Keys of Earth and Extraterrestrial Environments with Dynamics (ROCKE-3D) is a three-dimensional General Circulation Model (GCM) developed at the NASA Goddard Institute for Space Studies for the modeling of atmospheres of solar system and exoplanetary terrestrial planets. Its parent model, known as ModelE2, is used to simulate modern Earth and near-term paleo-Earth climates. ROCKE-3D is an ongoing effort to expand the capabilities of ModelE2 to handle a broader range of atmospheric conditions, including higher and lower atmospheric pressures, more diverse chemistries and compositions, larger and smaller planet radii and gravity, different rotation rates (from slower tomore » more rapid than modern Earth’s, including synchronous rotation), diverse ocean and land distributions and topographies, and potential basic biosphere functions. The first aim of ROCKE-3D is to model planetary atmospheres on terrestrial worlds within the solar system such as paleo-Earth, modern and paleo-Mars, paleo-Venus, and Saturn’s moon Titan. By validating the model for a broad range of temperatures, pressures, and atmospheric constituents, we can then further expand its capabilities to those exoplanetary rocky worlds that have been discovered in the past, as well as those to be discovered in the future. We also discuss the current and near-future capabilities of ROCKE-3D as a community model for studying planetary and exoplanetary atmospheres.« less

Quantitative comparison of hemodynamics in simulated and 3D angiography models of cerebral aneurysms by use of computational fluid dynamics.

PubMed

Saho, Tatsunori; Onishi, Hideo

2015-07-01

In this study, we evaluated hemodynamics using simulated models and determined how cerebral aneurysms develop in simulated and patient-specific models based on medical images. Computational fluid dynamics (CFD) was analyzed by use of OpenFOAM software. Flow velocity, stream line, and wall shear stress (WSS) were evaluated in a simulated model aneurysm with known geometry and in a three-dimensional angiographic model. The ratio of WSS at the aneurysm compared with that at the basilar artery was 1:10 in simulated model aneurysms with a diameter of 10 mm and 1:18 in the angiographic model, indicating similar tendencies. Vortex flow occurred in both model aneurysms, and the WSS decreased in larger model aneurysms. The angiographic model provided accurate CFD information, and the tendencies of simulated and angiographic models were similar. These findings indicate that hemodynamic effects are involved in the development of aneurysms.

Nonlinear Modeling and Characterization of the Villari Effect and Model-guided Development of Magnetostrictive Energy Harvesters and Dampers

NASA Astrophysics Data System (ADS)

Deng, Zhangxian

The Villari effect, through which mechanical energy is transferred to magnetic energy in magnetostrictive materials can be utilized in energy harvester and damper designs. Significant research has been conducted on two magnetostrictive materials, Terfenol-D (TbxDy1-xFe2.0, x ≈ 0.3) and Galfenol (Fe1-xGax, 0.15 ≤ x ≤ 0.3), due to their high magnetomechanical coupling. Both materials have strengths and weaknesses. Terfenol-D exhibits low eddy current loss, but it is brittle and difficult to machine. Terfenol-D also provides higher magnetostriction while requiring a large magnetic field. On the other hand, Galfenol is mechanically robust, and thus can be machined, welded, and formed into complex geometries. However, due to its severe eddy current effect, lamination is necessary in high frequency applications. This work first characterized the Villari effect of Galfenol in terms of the piezo-magnetic constant d33* and hysteresis loss. The stress-flux density loops of oriented, polycrystalline Fe18.4Ga81.6 Galfenol were measured at quasi-static and dynamic regimes (up to 800 Hz). Advanced modeling tools are necessary for magnetostrictive device development. On the material level, this work proposed a dynamic, discrete energy-averaged (DEA) model incorporating time-dependent volume fractions into the static DEA framework. This dynamic DEA model took eddy current loss, mechanical loss, and pinning site loss into account and accurately simulated the measured Villari effect up to 600 Hz. On the system level, this work integrated a hysteresis static DEA model with a 3D finite element (FE) framework, and accurately modeled stress-flux density minor loops in a quasi-static state. Based on the assumption that the magnetostriction and magnetization are uniaxial, this work also proposed an efficient 2D FE framework describing nonlinear magnetostrictive responses via interpolation functions. This enhanced knowledge of the Villari effect facilitates magnetostrictive vibration energy harvester designs. A Galfenol unimorph, bonding passive stainless steel on a Galfenol beam, was investigated. The performance of the proposed unimorph harvesters, subjected to impulsive and periodic excitations, was evaluated for different types of electrical loads. The maximum average output power density P¯ and the maximum energy conversion efficiency were 24.4 mW/cm3 and 5.9%, respectively. The fully coupled 2D FE model, incorporating magnetic, mechanical, and electrical dynamics, was validated using impulsive responses. A simplified and more efficient FE approach, which decoupled the electrical dynamics from the magnetostrictive coupling and utilized a two-step procedure to eliminate transient responses, was also presented, as was a comprehensive parametric study targeting coil size, magnet location, magnet strength, thickness ratio, and tip mass. The maximum P&barbelow;P¯ was improved by 15.2% via optimization. Energy harvester's bandwidth is another essential parameter that often needs to be optimized. This work conducted preliminary experiments on a nonlinear buckled unimorph beam, and achieved a 300% bandwidth improvement. Besides its applications in energy harvesting, the Villari effect dissipates mechanical energy and thus can be implemented in dampers. This work conceptually proposed possible magnetostrictive dampers to attenuate noise in gearboxes. The loss factors eta of Terfenol-D and Galfenol damping units were first compared numerically in COMSOL Multiphysics. Based on the finite element results, the damping effect of Terfenol-D was then quantified experimentally. The maximum eta at 750 Hz was 0.2136 and 0.3679 for purely resistive and capacitive loads, respectively.

Recent Combined Effects Explosives Technology

DTIC Science & Technology

2010-07-01

flow velocities are relative to the detonation velocity, D. Using the Jones-Wilkens-Lee-Baker [ JWLB (ref. 7)] thermo- dynamic equation of state...cylinder test modeling using identical JWLB equations of state for TNT and LX-14. The JWLB equations of state were parameterized using JAGUAR...thermochemical equation of state modeling (ref. 11). Table 1 presents the TNT and LX-14 JWLB parameters. The 1.2 in. outer diameter, 1 in. inner diameter

Numerical modelling of gravel unconstrained flow experiments with the DAN3D and RASH3D codes

NASA Astrophysics Data System (ADS)

Sauthier, Claire; Pirulli, Marina; Pisani, Gabriele; Scavia, Claudio; Labiouse, Vincent

2015-12-01

Landslide continuum dynamic models have improved considerably in the last years, but a consensus on the best method of calibrating the input resistance parameter values for predictive analyses has not yet emerged. In the present paper, numerical simulations of a series of laboratory experiments performed at the Laboratory for Rock Mechanics of the EPF Lausanne were undertaken with the RASH3D and DAN3D numerical codes. They aimed at analysing the possibility to use calibrated ranges of parameters (1) in a code different from that they were obtained from and (2) to simulate potential-events made of a material with the same characteristics as back-analysed past-events, but involving a different volume and propagation path. For this purpose, one of the four benchmark laboratory tests was used as past-event to calibrate the dynamic basal friction angle assuming a Coulomb-type behaviour of the sliding mass, and this back-analysed value was then used to simulate the three other experiments, assumed as potential-events. The computational findings show good correspondence with experimental results in terms of characteristics of the final deposits (i.e., runout, length and width). Furthermore, the obtained best fit values of the dynamic basal friction angle for the two codes turn out to be close to each other and within the range of values measured with pseudo-dynamic tilting tests.

How Spatial Abilities and Dynamic Visualizations Interplay When Learning Functional Anatomy with 3D Anatomical Models

ERIC Educational Resources Information Center

Berney, Sandra; Bétrancourt, Mireille; Molinari, Gaëlle; Hoyek, Nady

2015-01-01

The emergence of dynamic visualizations of three-dimensional (3D) models in anatomy curricula may be an adequate solution for spatial difficulties encountered with traditional static learning, as they provide direct visualization of change throughout the viewpoints. However, little research has explored the interplay between learning material…

The role of turbulence-flow interactions in L- to H-mode transition dynamics: recent progress

NASA Astrophysics Data System (ADS)

Schmitz, L.

2017-02-01

Recent experimental and simulation work has substantially advanced the understanding of L-mode plasma edge turbulence and plasma flows and their mutual interaction across the L-H transition. Flow acceleration and E   ×   B shear flow amplification via the turbulent Reynolds stress have been directly observed in multiple devices, using multi-tip probe arrays, Doppler backscattering, beam emission spectroscopy, and gas puff imaging diagnostics. L-H transitions characterized by limit-cycle oscillations (LCO) allow probing of the trigger dynamics and the synergy of turbulence-driven and pressure-gradient-driven flows with high spatio-temporal resolution. L-mode turbulent structures exhibit characteristic changes in topology (tilting) and temporal and radial correlation preceding the L-H transition. Long-range toroidal flow correlations increase preceding edge-transport-barrier formation. The energy transfer from the turbulence spectrum to large-scale axisymmetric flows has been quantified in L-LCO and fast L-H transitions in several devices. After formation of a transient barrier, the increasing ion pressure gradient (via the E   ×   B flow shear associated with diamagnetic flow) sustains fluctuation suppression and secures the transition to H-mode. Heuristic models of the L-H trigger dynamics have progressed from 0D predator-prey models to 1D extended models, including neoclassical ion flow-damping and pressure-gradient evolution. Initial results from 2D and 3D reduced fluid models have been obtained for high-collisionality regimes.

Molecular Dynamics Visualization (MDV): Stereoscopic 3D Display of Biomolecular Structure and Interactions Using the Unity Game Engine.

PubMed

Wiebrands, Michael; Malajczuk, Chris J; Woods, Andrew J; Rohl, Andrew L; Mancera, Ricardo L

2018-06-21

Molecular graphics systems are visualization tools which, upon integration into a 3D immersive environment, provide a unique virtual reality experience for research and teaching of biomolecular structure, function and interactions. We have developed a molecular structure and dynamics application, the Molecular Dynamics Visualization tool, that uses the Unity game engine combined with large scale, multi-user, stereoscopic visualization systems to deliver an immersive display experience, particularly with a large cylindrical projection display. The application is structured to separate the biomolecular modeling and visualization systems. The biomolecular model loading and analysis system was developed as a stand-alone C# library and provides the foundation for the custom visualization system built in Unity. All visual models displayed within the tool are generated using Unity-based procedural mesh building routines. A 3D user interface was built to allow seamless dynamic interaction with the model while being viewed in 3D space. Biomolecular structure analysis and display capabilities are exemplified with a range of complex systems involving cell membranes, protein folding and lipid droplets.

Understanding the early dynamics of the 2014 porcine epidemic diarrhea virus (PEDV) outbreak in Ontario using the incidence decay and exponential adjustment (IDEA) model.

PubMed

Greer, Amy L; Spence, Kelsey; Gardner, Emma

2017-01-05

The United States swine industry was first confronted with porcine epidemic diarrhea virus (PEDV) in 2013. In young pigs, the virus is highly pathogenic and the associated morbidity and mortality has a significant negative impact on the swine industry. We have applied the IDEA model to better understand the 2014 PEDV outbreak in Ontario, Canada. Using our simple, 2-parameter IDEA model, we have evaluated the early epidemic dynamics of PEDV on Ontario swine farms. We estimated the best-fit R 0 and control parameter (d) for the between farm transmission component of the outbreak by fitting the model to publically available cumulative incidence data. We used maximum likelihood to compare model fit estimates for different combinations of the R 0 and d parameters. Using our initial findings from the iterative fitting procedure, we projected the time course of the epidemic using only a subset of the early epidemic data. The IDEA model projections showed excellent agreement with the observed data based on a 7-day generation time estimate. The best-fit estimate for R 0 was 1.87 (95% CI: 1.52 - 2.34) and for the control parameter (d) was 0.059 (95% CI: 0.022 - 0.117). Using data from the first three generations of the outbreak, our iterative fitting procedure suggests that R 0 and d had stabilized sufficiently to project the time course of the outbreak with reasonable accuracy. The emergence and spread of PEDV represents an important agricultural emergency. The virus presents a significant ongoing threat to the Canadian swine industry. Developing an understanding of the important epidemiological characteristics and disease transmission dynamics of a novel pathogen such as PEDV is critical for helping to guide the implementation of effective, efficient, and economically feasible disease control and prevention strategies that are able to help decrease the impact of an outbreak.

Nonlinear 3D MHD verification study: SpeCyl and PIXIE3D codes for RFP and Tokamak plasmas

NASA Astrophysics Data System (ADS)

Bonfiglio, D.; Cappello, S.; Chacon, L.

2010-11-01

A strong emphasis is presently placed in the fusion community on reaching predictive capability of computational models. An essential requirement of such endeavor is the process of assessing the mathematical correctness of computational tools, termed verification [1]. We present here a successful nonlinear cross-benchmark verification study between the 3D nonlinear MHD codes SpeCyl [2] and PIXIE3D [3]. Excellent quantitative agreement is obtained in both 2D and 3D nonlinear visco-resistive dynamics for reversed-field pinch (RFP) and tokamak configurations [4]. RFP dynamics, in particular, lends itself as an ideal non trivial test-bed for 3D nonlinear verification. Perspectives for future application of the fully-implicit parallel code PIXIE3D to RFP physics, in particular to address open issues on RFP helical self-organization, will be provided. [4pt] [1] M. Greenwald, Phys. Plasmas 17, 058101 (2010) [0pt] [2] S. Cappello and D. Biskamp, Nucl. Fusion 36, 571 (1996) [0pt] [3] L. Chac'on, Phys. Plasmas 15, 056103 (2008) [0pt] [4] D. Bonfiglio, L. Chac'on and S. Cappello, Phys. Plasmas 17 (2010)

The Dynamic Model and Inherent Variability: The Case of Northern France.

ERIC Educational Resources Information Center

Hornsby, David

1999-01-01

Explores the claims of the "dynamic" model of variation by testing against data recorded in Avion, Northern France. Parallels are drawn between "langue d'oil" areas of France and decreolization situations in which proponents of the dynamic model have generally worked. (Author/VWL)

MODELING THE INTERACTION OF AGROCHEMICALS WITH ENVIRONMENTAL SURFACES

EPA Science Inventory

The interactions between agrochemicals and organo-mineral surfaces were studied using molecular mechanical conformational calculations and molecular dynamics simulations. Atrazine (2-chloro-4-ethylamino-6-isopropylamino-s-triazine), 2,4-D (1, 2-dichlorophenoxyacetic acid), and DD...

Dynamic wetting failure in surfactant solutions

NASA Astrophysics Data System (ADS)

Liu, Chen-Yu; Vandre, Eric; Carvalho, Marcio; Kumar, Satish

2015-11-01

The influence of insoluble surfactants on dynamic wetting failure during displacement of Newtonian fluids in a rectangular channel is studied in this work. A hydrodynamic model for steady Stokes flows of dilute surfactant solutions is developed and evaluated using three approaches: (i) a one-dimensional (1D) lubrication-type approach, (ii) a novel hybrid of a 1D description of the receding phase and a 2D description of the advancing phase, and (iii) an asymptotic theory of Cox. Steady-state solution families in the form of macroscopic contact angles as a function of the capillary number are determined and limit points are identified. When air is the receding fluid, Marangoni stresses are found to increase the receding-phase pressure gradients near the contact line by thinning the air film without significantly changing the capillary-pressure gradients there. As consequence, the limit points shift to lower capillary numbers and the onset of wetting failure is promoted. The model predictions are then used to interpret decades-old experimental observations concerning the influence of surfactants on air entrainment. The hybrid modeling approach developed here can readily be extended to more complicated geometries where a thin air layer is present near a contact line.

X-ray emitting MHD accretion shocks in classical T Tauri stars. Case for moderate to high plasma-β values

NASA Astrophysics Data System (ADS)

Orlando, S.; Sacco, G. G.; Argiroffi, C.; Reale, F.; Peres, G.; Maggio, A.

2010-02-01

Context. Plasma accreting onto classical T Tauri stars (CTTS) is believed to impact the stellar surface at free-fall velocities, generating a shock. Current time-dependent models describing accretion shocks in CTTSs are one-dimensional, assuming that the plasma moves and transports energy only along magnetic field lines (β ≪ 1). Aims: We investigate the stability and dynamics of accretion shocks in CTTSs, considering the case of β ⪆ 1 in the post-shock region. In these cases the 1D approximation is not valid and a multi-dimensional MHD approach is necessary. Methods: We model an accretion stream propagating through the atmosphere of a CTTS and impacting onto its chromosphere by performing 2D axisymmetric MHD simulations. The model takes into account the stellar magnetic field, the gravity, the radiative cooling, and the thermal conduction (including the effects of heat flux saturation). Results: The dynamics and stability of the accretion shock strongly depend on the plasma β. In the case of shocks with β > 10, violent outflows of shock-heated material (and possibly MHD waves) are generated at the base of the accretion column and intensely perturb the surrounding stellar atmosphere and the accretion column itself (therefore modifying the dynamics of the shock). In shocks with β ≈ 1, the post-shock region is efficiently confined by the magnetic field. The shock oscillations induced by cooling instability are strongly influenced by β: for β > 10, the oscillations may be rapidly dumped by the magnetic field, approaching a quasi-stationary state, or may be chaotic with no obvious periodicity due to perturbation of the stream induced by the post-shock plasma itself; for β≈ 1 the oscillations are quasi-periodic, although their amplitude is smaller and the frequency higher than those predicted by 1D models. Three movies are only available in electronic form at http://www.aanda.org

Hot Deformation Behavior and Intrinsic Workability of Carbon Nanotube-Aluminum Reinforced ZA27 Composites

NASA Astrophysics Data System (ADS)

Liu, Yang; Geng, Cong; Zhu, Yunke; Peng, Jinfeng; Xu, Junrui

2017-04-01

Using a controlled thermal simulator system, hybrid carbon nanotube-aluminum reinforced ZA27 composites were subjected to hot compression testing in the temperature range of 473-523 K with strain rates of 0.01-10 s-1. Based on experimental results, a developed-flow stress model was established using a constitutive equation coupled with strain to describe strain softening arising from dynamic recrystallization. The intrinsic workability was further investigated by constructing three-dimensional (3D) processing maps aided by optical observations of microstructures. The 3D processing maps were constructed based on a dynamic model of materials to delineate variations in the efficiency of power dissipation and flow instability domains. The instability domains exhibited adiabatic shear band and flow localization, which need to be prevented during hot processing. The recommended domain is predicated to be within the temperature range 550-590 K and strain rate range 0.01-0.35 s-1. In this state, the main softening mechanism is dynamic recrystallization. The results from processing maps agree well with the microstructure observations.

Sediment dynamics in shallow Lake Markermeer, The Netherlands: field/laboratory surveys and first results for a 3-D suspended solids model.

PubMed

Kelderman, P; De Rozari, P; Mukhopadhyay, S; Ang'weya, R O

2012-01-01

In 2007/08, a study was undertaken on sediment dynamics in shallow Lake Markermeer, The Netherlands. Firstly, the sediment characteristics median grain size, mud content and loss on ignition showed a spatial as well as water depth related pattern indicating wind-induced sediment transport. Sediment dynamics were investigated in a sediment trap field survey at two stations. Sediment yields, virtually all coming from sediment resuspension, were significantly correlated with wind speeds. Resuspension rates for Lake Markermeer were very high, viz. ca. 1,000 g/m(2)day as an annual average, leading to high suspended solids (SS) contents, due to the large lake area and its shallowness (high 'Dynamic Ratio'). Sediment resuspension behaviour was further investigated in preliminary laboratory experiments using a 'micro-flume', applying increasing water currents onto five Lake Markermeer sediments. Resuspension showed a clear exponential behaviour. Finally, a 3-D model was set up for water quality and SS contents in Lake Markermeer; first results showed a good agreement between modelled and actual SS contents. Construction of artificial islands and dams will reduce wind fetches and may be expected to cause a substantial decrease in lake water turbidity.

Use of wavelet-packet transforms to develop an engineering model for multifractal characterization of mutation dynamics in pathological and nonpathological gene sequences

NASA Astrophysics Data System (ADS)

Walker, David Lee

1999-12-01

This study uses dynamical analysis to examine in a quantitative fashion the information coding mechanism in DNA sequences. This exceeds the simple dichotomy of either modeling the mechanism by comparing DNA sequence walks as Fractal Brownian Motion (fbm) processes. The 2-D mappings of the DNA sequences for this research are from Iterated Function System (IFS) (Also known as the ``Chaos Game Representation'' (CGR)) mappings of the DNA sequences. This technique converts a 1-D sequence into a 2-D representation that preserves subsequence structure and provides a visual representation. The second step of this analysis involves the application of Wavelet Packet Transforms, a recently developed technique from the field of signal processing. A multi-fractal model is built by using wavelet transforms to estimate the Hurst exponent, H. The Hurst exponent is a non-parametric measurement of the dynamism of a system. This procedure is used to evaluate gene- coding events in the DNA sequence of cystic fibrosis mutations. The H exponent is calculated for various mutation sites in this gene. The results of this study indicate the presence of anti-persistent, random walks and persistent ``sub-periods'' in the sequence. This indicates the hypothesis of a multi-fractal model of DNA information encoding warrants further consideration. This work examines the model's behavior in both pathological (mutations) and non-pathological (healthy) base pair sequences of the cystic fibrosis gene. These mutations both natural and synthetic were introduced by computer manipulation of the original base pair text files. The results show that disease severity and system ``information dynamics'' correlate. These results have implications for genetic engineering as well as in mathematical biology. They suggest that there is scope for more multi-fractal models to be developed.

Improvement of the Correlative AFM and ToF-SIMS Approach Using an Empirical Sputter Model for 3D Chemical Characterization.

PubMed

Terlier, T; Lee, J; Lee, K; Lee, Y

2018-02-06

Technological progress has spurred the development of increasingly sophisticated analytical devices. The full characterization of structures in terms of sample volume and composition is now highly complex. Here, a highly improved solution for 3D characterization of samples, based on an advanced method for 3D data correction, is proposed. Traditionally, secondary ion mass spectrometry (SIMS) provides the chemical distribution of sample surfaces. Combining successive sputtering with 2D surface projections enables a 3D volume rendering to be generated. However, surface topography can distort the volume rendering by necessitating the projection of a nonflat surface onto a planar image. Moreover, the sputtering is highly dependent on the probed material. Local variation of composition affects the sputter yield and the beam-induced roughness, which in turn alters the 3D render. To circumvent these drawbacks, the correlation of atomic force microscopy (AFM) with SIMS has been proposed in previous studies as a solution for the 3D chemical characterization. To extend the applicability of this approach, we have developed a methodology using AFM-time-of-flight (ToF)-SIMS combined with an empirical sputter model, "dynamic-model-based volume correction", to universally correct 3D structures. First, the simulation of 3D structures highlighted the great advantages of this new approach compared with classical methods. Then, we explored the applicability of this new correction to two types of samples, a patterned metallic multilayer and a diblock copolymer film presenting surface asperities. In both cases, the dynamic-model-based volume correction produced an accurate 3D reconstruction of the sample volume and composition. The combination of AFM-SIMS with the dynamic-model-based volume correction improves the understanding of the surface characteristics. Beyond the useful 3D chemical information provided by dynamic-model-based volume correction, the approach permits us to enhance the correlation of chemical information from spectroscopic techniques with the physical properties obtained by AFM.

a Combined Molecular Dynamics and NMR Spectroscopic Protocol for the Conformational Analysis of Oligosaccharides.

NASA Astrophysics Data System (ADS)

Varma, Vikram

A combined experimental and theoretical protocol for the conformational analysis of oligosaccharides is presented. Three disaccharides, methyl alpha - scD-mannopyranosyl-(1 to 3)-alpha- scD-mannopyranoside, methyl beta- scD-galactopyranosyl-(1 to 4)-beta- scD-glucopyranoside, and propyl beta- scD-2-acetamido -2-deoxy glucopyranosyl-(1 to 3)- alpha- scL-rhamnopyranoside, are used to evaluate a protocol for conformational analysis that makes use of molecular dynamics calculations with the CHARMM force field. Dynamics trajectories computed in vacuo and in water are used to calculate time-averaged NMR parameters such as spin-lattice relaxation times (T_1 ), Nuclear Overhauser Enhancements (NOE), and heteronuclear spin-spin coupling constants (^3J _{rm CH}). The calculated NMR parameters are then compared to experimental values and used to evaluate the computational procedure. The energetically accessible conformations are effectively sampled by the simulations. The method has been extended to the conformational analysis of higher-order oligosaccharides corresponding to the cell-wall polysaccharide of the Streptococcus Group A, and the Shigella flexneri Y O-antigen. The Streptococcus Group A cell-wall polysaccharide is comprised of a backbone of rhamnopyranosyl units connected by alternating alpha- scL-(1 to 3) and alpha- scL -(1 to 2) linkages, to which are attached N-acetyl-beta- scD-glucosamine ( beta- scD-GlcpNAc) residues at the 3 positions of the rhamnose backbone.rm A&rm B^'qquad A^'& rm Bqquad Acr[{-alpha}{-}L{-}Rha {it p}{-}(1to2){-alpha }{-}L{-}Rha{it p} {-}(1to3){-alpha}{ -}L{-}Rha{it p}-(1to2) -alpha-L-Rha{it p}{-}(1 to3){-alpha}{-}L{- }Rha{it p}{-}cr&uparrow(1 to3)&uparrow(1to3)crbeta {-}D{-}&rm Glc{it p }NAcqquadbeta{-}D{-}& rm Glc{it p}NAccr&rm C ^'&rm C] A branched trisaccharide (A^' -(C)B), a tetrasaccharide (A^' -(C)B-A), a pentasaccharide (C^' -B^'-A ^'-(C)B), and two hexasaccharides (C^'-B^ '-A^' -(C)B-A) and (A-(C^')B ^'-A^' -(C)B), have been chosen for study. The Shigella flexneri Y O-antigen is a linear polysaccharide that is composed of rhamnose units linked alpha- scL-(1 to 3) and alpha- scL-(1 to 2), interspersed by N-acetyl-beta - scD-glucosamine (beta- scD -GlcpNAc) to form a periodic repeating unit ABCD. &rm A&rm B&rm C&rm Dcr [{-alpha}{-}L {-}Rha{it p}-(1to2){ -alpha}{-}L{-}Rha{it p}{-}(1to3){-alpha} {-}L{-}Rha{it p}{ -}(1to3){-}beta{-}D {-}Glc{it p}NAc{-}(1 to2){-}]_{it n}A heptasaccharide corresponding to the fragment (ABCDA^'B ^'C^' ) of the Shigella flexneri Y polysaccharide has been investigated. The conformational properties of all of the oligosaccharides have been studied using molecular dynamics simulations. Interproton distances derived from ROESY spectra are used to determine the starting conformations of the oligosaccharides used in the dynamics calculations, and dynamics simulations are computed with proton pairs constrained to the ROESY -derived distances, as well as with the constraints removed. These dynamics trajectories are used to calculate ROESY buildup curves with CROSREL, a program that treats cross relaxation by means of a full matrix relaxation approach. The calculated buildup curves compare favorably with the experimental buildup curves. The study demonstrates that molecular dynamics, in conjunction with NMR spectroscopy, can be a useful tool in the understanding of the conformational behavior of oligosaccharides in solution. The results provide a model for antigen topology that can be used to infer some of the critical features of antibody-antigen interactions.

Dynamic Evolution Of Off-Fault Medium During An Earthquake: A Micromechanics Based Model

NASA Astrophysics Data System (ADS)

Thomas, Marion Y.; Bhat, Harsha S.

2018-05-01

Geophysical observations show a dramatic drop of seismic wave speeds in the shallow off-fault medium following earthquake ruptures. Seismic ruptures generate, or reactivate, damage around faults that alter the constitutive response of the surrounding medium, which in turn modifies the earthquake itself, the seismic radiation, and the near-fault ground motion. We present a micromechanics based constitutive model that accounts for dynamic evolution of elastic moduli at high-strain rates. We consider 2D in-plane models, with a 1D right lateral fault featuring slip-weakening friction law. The two scenarios studied here assume uniform initial off-fault damage and an observationally motivated exponential decay of initial damage with fault normal distance. Both scenarios produce dynamic damage that is consistent with geological observations. A small difference in initial damage actively impacts the final damage pattern. The second numerical experiment, in particular, highlights the complex feedback that exists between the evolving medium and the seismic event. We show that there is a unique off-fault damage pattern associated with supershear transition of an earthquake rupture that could be potentially seen as a geological signature of this transition. These scenarios presented here underline the importance of incorporating the complex structure of fault zone systems in dynamic models of earthquakes.

Dynamic Evolution Of Off-Fault Medium During An Earthquake: A Micromechanics Based Model

NASA Astrophysics Data System (ADS)

Thomas, M. Y.; Bhat, H. S.

2017-12-01

Geophysical observations show a dramatic drop of seismic wave speeds in the shallow off-fault medium following earthquake ruptures. Seismic ruptures generate, or reactivate, damage around faults that alter the constitutive response of the surrounding medium, which in turn modifies the earthquake itself, the seismic radiation, and the near-fault ground motion. We present a micromechanics based constitutive model that accounts for dynamic evolution of elastic moduli at high-strain rates. We consider 2D in-plane models, with a 1D right lateral fault featuring slip-weakening friction law. The two scenarios studied here assume uniform initial off-fault damage and an observationally motivated exponential decay of initial damage with fault normal distance. Both scenarios produce dynamic damage that is consistent with geological observations. A small difference in initial damage actively impacts the final damage pattern. The second numerical experiment, in particular, highlights the complex feedback that exists between the evolving medium and the seismic event. We show that there is a unique off-fault damage pattern associated with supershear transition of an earthquake rupture that could be potentially seen as a geological signature of this transition. These scenarios presented here underline the importance of incorporating the complex structure of fault zone systems in dynamic models of earthquakes.

Dynamic CFD Simulations of the Supersonic Inflatable Aerodynamic Decelerator (SIAD) Ballistic Range Tests

NASA Technical Reports Server (NTRS)

Brock, Joseph M; Stern, Eric

2016-01-01

Dynamic CFD simulations of the SIAD ballistic test model were performed using US3D flow solver. Motivation for performing these simulations is for the purpose of validation and verification of the US3D flow solver as a viable computational tool for predicting dynamic coefficients.

Analytical approach to impurity transport studies: Charge state dynamics in tokamak plasmas

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

Shurygin, V. A.

2006-08-15

Ionization and recombination of plasma impurities govern their charge state kinetics, which is imposed upon the dynamics of ions that implies a superposition of the appropriate probabilities and causes an impurity charge state dynamics. The latter is considered in terms of a vector field of conditional probabilities and presented by a vector charge state distribution function with coupled equations of the Kolmogorov type. Analytical solutions of a diffusion problem are derived with the basic spatial and temporal dimensionless parameters. Analysis shows that the empirical scaling D{sub A}{proportional_to}n{sub e}{sup -1} [K. Krieger, G. Fussmann, and the ASDEX Upgrade Team, Nucl. Fusionmore » 30, 2392 (1990)] can be explained by the ratio of the diffusive and kinetic terms, D{sub A}/(n{sub e}a{sup 2}), being used instead of diffusivity, D{sub A}. The derived time scales of charge state dynamics are given by a sum of the diffusive and kinetic times. Detailed simulations of charge state dynamics are performed for argon impurity and compared with the reference modeling.« less

Scaling ansatz for the ac magnetic response in two-dimensional spin ice

NASA Astrophysics Data System (ADS)

Otsuka, Hiromi; Takatsu, Hiroshi; Goto, Kazuki; Kadowaki, Hiroaki

2014-10-01

A theory for frequency-dependent magnetic susceptibility χ (ω ) is developed for thermally activated magnetic monopoles in a two-dimensional (2D) spin ice. By modeling the system in the vicinity of the ground-state manifold as a 2D Coulomb gas with an entropic interaction, and then as a 2D sine-Gordon model, we have shown that the susceptibility has a scaling form χ (ω ) /χ (0 ) =F (ω /ω1) , where the characteristic frequency ω1 is related to a charge correlation length between diffusively moving monopoles, and to the principal-breather excitation. The dynamical scaling is universal and applicable not only for kagome ice, but also for superfluid and superconducting films and generic 2D ices possibly including the artificial spin ice.

Aerodynamics of Combat Aircraft Controls and of Ground Effects: Conference Proceedings of the Symposium of the Fluid Dynamics Panel Held in Madrid, Spain on 2-5 October 1989

DTIC Science & Technology

1989-10-01

1817, 1983. 3 A. Jean Ross, G.E.A. Reid, The development of mathematical models for a high incidence research model, Part 1 - analysis of static data...Iniginicur diEssais TUNNEL. AERO-HYDROUYNAMIQUI3 (’EAT -- (Toulouse) 23 Avenue I lcni Gullaurnic 310356 ijoulouse. Cedex ct . Jacque % Deschamaps Ingnimeur...one tonctino do t’lntldonc. La dooxiase oat tie isceour d’sninrtiasomout ’jut rend coopte do loefiot d’islrLudo an-doascai do 1s pinto . Cetto

Stability analysis for capillary channel flow: 1d and 3d computations

NASA Astrophysics Data System (ADS)

Grah, Aleksander; Klatte, Jörg; Dreyer, Michael E.

The subject of the presentation are numerical studies on capillary channel flow, based on results of the sounding rocket TEXUS experiments. The flow through a capillary channel is established by a gear pump at the outlet. The channel, consists of two parallel glass plates with a width of 25 mm, a gap of 10 mm and a length of 12 mm. The meniscus of a compensation tube maintains a constant system pressure. Steady and dynamic pressure effects in the system force the surfaces to bend inwards. A maximum flow rate is achieved when the free surface collapses and gas ingestion occurs at the outlet. This critical flow rate depends on the channel geometry, the flow regime and the liquid properties. The aim of the experiments is the determination of the free surface shape and to find the maximum flow rate. In order to study the unsteady liquid loop behavior, a dimensionless one-dimensional model and a corresponding three-dimensional model were developed. The one-dimensional model is based on the unsteady Bernoulli equation, the unsteady continuity equation and geometrical conditions for the surface curvature and the flow cross-section. The experimental and evaluated contour data show good agreement for a sequence of transient flow rate perturbations. In the case of steady flow at maximum flow rate, when the "choking" effect occurs, the surfaces collapse and cause gas ingestion into the channel. This effect is related to the Speed Index. At the critical flow rate the Speed Index reaches the value 1, in analogy to the Mach Number. Unsteady choking does not necessarily cause surface collapse. We show, that temporarily Speed Index values exceeding One may be achieved for a perfectly stable supercritical dynamic flow. As a supercritical criterion for the dynamic free surface stability we define a Dynamic Index considering the local capillary pressure and the convective pressure, which is a function of the local velocity. The Dynamic Index is below One for stable flow while D = 1 indicates surface collapse. This studies lead to a stability diagram, which defines the limits of flow dynamics and the maximum unsteady flow rate.

Gerris Flow Solver: Implementation and Application

DTIC Science & Technology

2013-05-12

2010), as well as tsunamis (Popinet 2011; 2012). The OMEGA model ( Bacon et al., 2000; Boybeyi et al., 2001) took a different approach to adaptivity...application of the model system to problems of interest. Cited References D. P. Bacon , N. N. Ahmad, et al. (2000), A dynamically adapting weather...Geophysical Union, Washington, DC, 1–16. Z. Boybeyi, N. N. Ahmad, D. P. Bacon , T. J. Dunn, M. S. Hall, P. C. S. Lee, R. A. Sarma, and T. R. Wait (2001

Singularities of the dynamical structure factors of the spin-1/2 XXX chain at finite magnetic field.

PubMed

Carmelo, J M P; Sacramento, P D; Machado, J D P; Campbell, D K

2015-10-14

We study the longitudinal and transverse spin dynamical structure factors of the spin-1/2 XXX chain at finite magnetic field h, focusing in particular on the singularities at excitation energies in the vicinity of the lower thresholds. While the static properties of the model can be studied within a Fermi-liquid like description in terms of pseudoparticles, our derivation of the dynamical properties relies on the introduction of a form of the 'pseudofermion dynamical theory' (PDT) of the 1D Hubbard model suitably modified for the spin-only XXX chain and other models with two pseudoparticle Fermi points. Specifically, we derive the exact momentum and spin-density dependences of the exponents ζ(τ)(k) controlling the singularities for both the longitudinal (τ = l) and transverse (τ = t) dynamical structure factors for the whole momentum range k ∈ ]0,π[, in the thermodynamic limit. This requires the numerical solution of the integral equations that define the phase shifts in these exponents expressions. We discuss the relation to neutron scattering and suggest new experiments on spin-chain compounds using a carefully oriented crystal to test our predictions.

Singularities of the dynamical structure factors of the spin-1/2 XXX chain at finite magnetic field

NASA Astrophysics Data System (ADS)

Carmelo, J. M. P.; Sacramento, P. D.; Machado, J. D. P.; Campbell, D. K.

2015-10-01

We study the longitudinal and transverse spin dynamical structure factors of the spin-1/2 XXX chain at finite magnetic field h, focusing in particular on the singularities at excitation energies in the vicinity of the lower thresholds. While the static properties of the model can be studied within a Fermi-liquid like description in terms of pseudoparticles, our derivation of the dynamical properties relies on the introduction of a form of the ‘pseudofermion dynamical theory’ (PDT) of the 1D Hubbard model suitably modified for the spin-only XXX chain and other models with two pseudoparticle Fermi points. Specifically, we derive the exact momentum and spin-density dependences of the exponents {{\\zeta}τ}(k) controlling the singularities for both the longitudinal ≤ft(τ =l\\right) and transverse ≤ft(τ =t\\right) dynamical structure factors for the whole momentum range k\\in ]0,π[ , in the thermodynamic limit. This requires the numerical solution of the integral equations that define the phase shifts in these exponents expressions. We discuss the relation to neutron scattering and suggest new experiments on spin-chain compounds using a carefully oriented crystal to test our predictions.

Revisiting the Al/Al₂O₃ interface: coherent interfaces and misfit accommodation.

PubMed

Pilania, Ghanshyam; Thijsse, Barend J; Hoagland, Richard G; Lazić, Ivan; Valone, Steven M; Liu, Xiang-Yang

2014-03-27

We study the coherent and semi-coherent Al/α-Al2O3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions at the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. Our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al2O3 composite heterostructures.

Construction of robust dynamic genome-scale metabolic model structures of Saccharomyces cerevisiae through iterative re-parameterization.

PubMed

Sánchez, Benjamín J; Pérez-Correa, José R; Agosin, Eduardo

2014-09-01

Dynamic flux balance analysis (dFBA) has been widely employed in metabolic engineering to predict the effect of genetic modifications and environmental conditions in the cell׳s metabolism during dynamic cultures. However, the importance of the model parameters used in these methodologies has not been properly addressed. Here, we present a novel and simple procedure to identify dFBA parameters that are relevant for model calibration. The procedure uses metaheuristic optimization and pre/post-regression diagnostics, fixing iteratively the model parameters that do not have a significant role. We evaluated this protocol in a Saccharomyces cerevisiae dFBA framework calibrated for aerobic fed-batch and anaerobic batch cultivations. The model structures achieved have only significant, sensitive and uncorrelated parameters and are able to calibrate different experimental data. We show that consumption, suboptimal growth and production rates are more useful for calibrating dynamic S. cerevisiae metabolic models than Boolean gene expression rules, biomass requirements and ATP maintenance. Copyright © 2014 International Metabolic Engineering Society. Published by Elsevier Inc. All rights reserved.

Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View.

PubMed

Wang, Jun; Huang, Jing; Du, Likai; Lan, Zhenggang

2015-07-09

The photoinduced intramolecular excited-state energy-transfer (EET) process in conjugated polymers has received a great deal of research interest because of its important role in the light harvesting and energy transport of organic photovoltaic materials in photoelectric devices. In this work, the silylene-bridged biphenyl and stilbene (SBS) system was chosen as a simplified model system to obtain physical insight into the photoinduced intramolecular energy transfer between the different building units of the SBS copolymer. In the SBS system, the vinylbiphenyl and vinylstilbene moieties serve as the donor (D) unit and the acceptor (A) unit, respectively. The ultrafast excited-state dynamics of the SBS system was investigated from the point of view of nonadiabatic dynamics with the surface-hopping method at the TDDFT level. The first two excited states (S1 and S2) are characterized by local excitations at the acceptor (vinylstilbene) and donor (vinylbiphenyl) units, respectively. Ultrafast S2-S1 decay is responsible for the intramolecular D-A excitonic energy transfer. The geometric distortion of the D moiety play an essential role in this EET process, whereas the A moiety remains unchanged during the nonadiabatic dynamics simulation. The present work provides a direct dynamical approach to understand the ultrafast intramolecular energy-transfer dynamics in SBS copolymers and other similar organic photovoltaic copolymers.

2D and 3D Models of Convective Turbulence and Oscillations in Intermediate-Mass Main-Sequence Stars

NASA Astrophysics Data System (ADS)

Guzik, Joyce Ann; Morgan, Taylor H.; Nelson, Nicholas J.; Lovekin, Catherine; Kitiashvili, Irina N.; Mansour, Nagi N.; Kosovichev, Alexander

2015-08-01

We present multidimensional modeling of convection and oscillations in main-sequence stars somewhat more massive than the sun, using three separate approaches: 1) Applying the spherical 3D MHD ASH (Anelastic Spherical Harmonics) code to simulate the core convection and radiative zone. Our goal is to determine whether core convection can excite low-frequency gravity modes, and thereby explain the presence of low frequencies for some hybrid gamma Dor/delta Sct variables for which the envelope convection zone is too shallow for the convective blocking mechanism to drive g modes; 2) Using the 3D planar ‘StellarBox’ radiation hydrodynamics code to model the envelope convection zone and part of the radiative zone. Our goals are to examine the interaction of stellar pulsations with turbulent convection in the envelope, excitation of acoustic modes, and the role of convective overshooting; 3) Applying the ROTORC 2D stellar evolution and dynamics code to calculate evolution with a variety of initial rotation rates and extents of core convective overshooting. The nonradial adiabatic pulsation frequencies of these nonspherical models will be calculated using the 2D pulsation code NRO of Clement. We will present new insights into gamma Dor and delta Sct pulsations gained by multidimensional modeling compared to 1D model expectations.

High pressure study of molecular dynamics of protic ionic liquid lidocaine hydrochloride.

PubMed

Swiety-Pospiech, A; Wojnarowska, Z; Pionteck, J; Pawlus, S; Grzybowski, A; Hensel-Bielowka, S; Grzybowska, K; Szulc, A; Paluch, M

2012-06-14

In this paper, we investigate the effect of pressure on the molecular dynamics of protic ionic liquid lidocaine hydrochloride, a commonly used pharmaceutical, by means of dielectric spectroscopy and pressure-temperature-volume methods. We observed that near T(g) the pressure dependence of conductivity relaxation times reveals a peculiar behavior, which can be treated as a manifestation of decoupling between ion migration and structural relaxation times. Moreover, we discuss the validity of thermodynamic scaling in lidocaine HCl. We also employed the temperature-volume Avramov model to determine the value of pressure coefficient of glass transition temperature, dT(g)/dP|(P = 0.1). Finally, we investigate the role of thermal and density fluctuations in controlling of molecular dynamics of the examined compound.

Real-time physics-based 3D biped character animation using an inverted pendulum model.

PubMed

Tsai, Yao-Yang; Lin, Wen-Chieh; Cheng, Kuangyou B; Lee, Jehee; Lee, Tong-Yee

2010-01-01

We present a physics-based approach to generate 3D biped character animation that can react to dynamical environments in real time. Our approach utilizes an inverted pendulum model to online adjust the desired motion trajectory from the input motion capture data. This online adjustment produces a physically plausible motion trajectory adapted to dynamic environments, which is then used as the desired motion for the motion controllers to track in dynamics simulation. Rather than using Proportional-Derivative controllers whose parameters usually cannot be easily set, our motion tracking adopts a velocity-driven method which computes joint torques based on the desired joint angular velocities. Physically correct full-body motion of the 3D character is computed in dynamics simulation using the computed torques and dynamical model of the character. Our experiments demonstrate that tracking motion capture data with real-time response animation can be achieved easily. In addition, physically plausible motion style editing, automatic motion transition, and motion adaptation to different limb sizes can also be generated without difficulty.

From causal dynamical triangulations to astronomical observations

NASA Astrophysics Data System (ADS)

Mielczarek, Jakub

2017-09-01

This letter discusses phenomenological aspects of dimensional reduction predicted by the Causal Dynamical Triangulations (CDT) approach to quantum gravity. The deformed form of the dispersion relation for the fields defined on the CDT space-time is reconstructed. Using the Fermi satellite observations of the GRB 090510 source we find that the energy scale of the dimensional reduction is E* > 0.7 \\sqrt{4-d\\text{UV}} \\cdot 1010 \\text{GeV} at (95% CL), where d\\text{UV} is the value of the spectral dimension in the UV limit. By applying the deformed dispersion relation to the cosmological perturbations it is shown that, for a scenario when the primordial perturbations are formed in the UV region, the scalar power spectrum PS \\propto kn_S-1 , where n_S-1≈ \\frac{3 r (d\\text{UV}-2)}{(d\\text{UV}-1)r-48} . Here, r is the tensor-to-scalar ratio. We find that within the considered model, the predicted from CDT deviation from the scale invariance (n_S=1) is in contradiction with the up to date Planck and BICEP2.

Diachronic 3D modelling to monitor fluvial morphodynamics in a restored hydrosystem (Upper Rhine, Rohrschollen island)

NASA Astrophysics Data System (ADS)

Koehl, Mathieu; Eschbach, David; Grussenmeyer, Pierre; Schmitt, Laurent; Guillemin, Samuel

2017-04-01

The Rohrschollen artificial island is a Natural Reserve located 8 km South-East the city of Strasbourg. The island results from several engineering works (correction and canalization) lead on the reach since the beginning of the 19th century to improve flood control, agriculture, navigation and to produce hydropower. Consequently, the main channel of the island (called old channel) was upstream disconnected, hydromorphological functioning was altered (narrowing and clogging, decreasing of morphodynamics and of surface water-groundwater exchanges…) and specific alluvial biodiversity declined drastically. In the framework of a LIFE+ European program, an ambitious restoration project was carried out by the city of Strasbourg with the aims to restore hydromorphological dynamics and improve typical ecological characteristics of the hydrosystem: bedload dynamics, channel mobility, surface water-groundwater exchanges and renewal of pioneer ecosystems… To achieve these objectives, a new upstream channel was dug in the floodplain and a large floodgate was built in order to reconnect the old channel with the Rhine. Water input is about 2 m3.s-1 and could attain a maximum of 80 m3.s-1 during Rhine's floods. This new hydrological dynamics allowed to recover dynamic floods and high morphological activities, especially on the new channel which was intentionally undersized. As part of the partnership between the LIVE laboratory and the INSA of Strasbourg, a monitoring of fluvial morphodynamics was carried out, based on a diachronic 3D modelling survey. Focused on three bending sectors of the channel, the initial state was realized in 2014, before the first flood, by a geo-referenced 3D model recorded by Terrestrial Laser Scanning (TLS) and panoramic images. This method was used as a 3D digital reference model and setup by differential GNSS techniques. The long-term diachronic monitoring was based on terrestrial photogrammetry surveys followed by dense matching techniques after each flood. This low cost method has the advantage to be very fast in the acquisition. Bathymetrical data were collected by tacheometry and total station on the whole channel. Based on a diachronic comparison of the obtained models, morphological changes were analyzed and volumes of eroded/deposed sediments were quantified in detailed morphological budgets (elementary 20 m long sections). The 3D models will be complementary with other field techniques like the tracking of passive integrated transponders, active layer evolution and floodplain deposition survey. The results show the interest of the diachronic 3D modelling methods to estimate the intensity of the morphodynamic adjustments of the restored hydrosystem. These methods allows to (i) refine the understanding of the river dynamics on fine scale (sections), (ii) quantify sedimentary budgets on large scale (channel) and, (iii) predict evolutionary perspectives on the middle term. The PICO reports the various stages of the implementation of a topographic survey of the channel as well as an overview of the obtained results, in particular a morphological diachronic comparison of the channel.

Open-Universe Theory for Bayesian Inference, Decision, and Sensing (OUTBIDS)

DTIC Science & Technology

2014-01-01

using a novel dynamic programming algorithm [6]. The second allows for tensor data, in which observations at a given time step exhibit...unlimited. 5 We developed a dynamical tensor model that gives far better estimation and system- identification results than the standard vectorization...inference. Third, unlike prior work that learns different pieces of the model independently, use matching between 3D models and 2D views and/or voting

USAF/SCEEE Summer Faculty Research Program (1982). Management Report.

DTIC Science & Technology

1982-10-01

Patrick J. Sweeney, Ph.D., P.E. Mary Doddy, M.S. ABSTRACT This dynamic simulation computer model demonstrates the affects of C-forces upon the eyeball...Assistant Professor Specialty: Numerical Modeling and University of Lowell Computer Simulation of Mathematics Department Geophysical Problems Lowell...Problems And Promises 25 Modeling And Tracking Saccadic Dr. John D. Enderle Eye Movements 26 Dynamic Response Of Doubly Curved Dr. Fernando E. Fagundo

Analysis of 2D THz-Raman spectroscopy using a non-Markovian Brownian oscillator model with nonlinear system-bath interactions.

PubMed

Ikeda, Tatsushi; Ito, Hironobu; Tanimura, Yoshitaka

2015-06-07

We explore and describe the roles of inter-molecular vibrations employing a Brownian oscillator (BO) model with linear-linear (LL) and square-linear (SL) system-bath interactions, which we use to analyze two-dimensional (2D) THz-Raman spectra obtained by means of molecular dynamics (MD) simulations. In addition to linear infrared absorption (1D IR), we calculated 2D Raman-THz-THz, THz-Raman-THz, and THz-THz-Raman signals for liquid formamide, water, and methanol using an equilibrium non-equilibrium hybrid MD simulation. The calculated 1D IR and 2D THz-Raman signals are compared with results obtained from the LL+SL BO model applied through use of hierarchal Fokker-Planck equations with non-perturbative and non-Markovian noise. We find that all of the qualitative features of the 2D profiles of the signals obtained from the MD simulations are reproduced with the LL+SL BO model, indicating that this model captures the essential features of the inter-molecular motion. We analyze the fitted 2D profiles in terms of anharmonicity, nonlinear polarizability, and dephasing time. The origins of the echo peaks of the librational motion and the elongated peaks parallel to the probe direction are elucidated using optical Liouville paths.

Integrating Dynamic Data and Sensors with Semantic 3D City Models in the Context of Smart Cities

NASA Astrophysics Data System (ADS)

Chaturvedi, K.; Kolbe, T. H.

2016-10-01

Smart cities provide effective integration of human, physical and digital systems operating in the built environment. The advancements in city and landscape models, sensor web technologies, and simulation methods play a significant role in city analyses and improving quality of life of citizens and governance of cities. Semantic 3D city models can provide substantial benefits and can become a central information backbone for smart city infrastructures. However, current generation semantic 3D city models are static in nature and do not support dynamic properties and sensor observations. In this paper, we propose a new concept called Dynamizer allowing to represent highly dynamic data and providing a method for injecting dynamic variations of city object properties into the static representation. The approach also provides direct capability to model complex patterns based on statistics and general rules and also, real-time sensor observations. The concept is implemented as an Application Domain Extension for the CityGML standard. However, it could also be applied to other GML-based application schemas including the European INSPIRE data themes and national standards for topography and cadasters like the British Ordnance Survey Mastermap or the German cadaster standard ALKIS.

NASA Computational Fluid Dynamics Conference. Volume 1: Sessions 1-6

NASA Technical Reports Server (NTRS)

1989-01-01

Presentations given at the NASA Computational Fluid Dynamics (CFD) Conference held at the NASA Ames Research Center, Moffett Field, California, March 7-9, 1989 are given. Topics covered include research facility overviews of CFD research and applications, validation programs, direct simulation of compressible turbulence, turbulence modeling, advances in Runge-Kutta schemes for solving 3-D Navier-Stokes equations, grid generation and invicid flow computation around aircraft geometries, numerical simulation of rotorcraft, and viscous drag prediction for rotor blades.

Anatomically accurate individual face modeling.

PubMed

Zhang, Yu; Prakash, Edmond C; Sung, Eric

2003-01-01

This paper presents a new 3D face model of a specific person constructed from the anatomical perspective. By exploiting the laser range data, a 3D facial mesh precisely representing the skin geometry is reconstructed. Based on the geometric facial mesh, we develop a deformable multi-layer skin model. It takes into account the nonlinear stress-strain relationship and dynamically simulates the non-homogenous behavior of the real skin. The face model also incorporates a set of anatomically-motivated facial muscle actuators and underlying skull structure. Lagrangian mechanics governs the facial motion dynamics, dictating the dynamic deformation of facial skin in response to the muscle contraction.

Localized solutions of Lugiato-Lefever equations with focused pump.

PubMed

Cardoso, Wesley B; Salasnich, Luca; Malomed, Boris A

2017-12-04

Lugiato-Lefever (LL) equations in one and two dimensions (1D and 2D) accurately describe the dynamics of optical fields in pumped lossy cavities with the intrinsic Kerr nonlinearity. The external pump is usually assumed to be uniform, but it can be made tightly focused too-in particular, for building small pixels. We obtain solutions of the LL equations, with both the focusing and defocusing intrinsic nonlinearity, for 1D and 2D confined modes supported by the localized pump. In the 1D setting, we first develop a simple perturbation theory, based in the sech ansatz, in the case of weak pump and loss. Then, a family of exact analytical solutions for spatially confined modes is produced for the pump focused in the form of a delta-function, with a nonlinear loss (two-photon absorption) added to the LL model. Numerical findings demonstrate that these exact solutions are stable, both dynamically and structurally (the latter means that stable numerical solutions close to the exact ones are found when a specific condition, necessary for the existence of the analytical solution, does not hold). In 2D, vast families of stable confined modes are produced by means of a variational approximation and full numerical simulations.

Large-eddy Simulation of Stratocumulus-topped Atmospheric Boundary Layers with Dynamic Subgrid-scale Models

NASA Technical Reports Server (NTRS)

Senocak, Inane

2003-01-01

The objective of the present study is to evaluate the dynamic procedure in LES of stratocumulus topped atmospheric boundary layer and assess the relative importance of subgrid-scale modeling, cloud microphysics and radiation modeling on the predictions. The simulations will also be used to gain insight into the processes leading to cloud top entrainment instability and cloud breakup. In this report we document the governing equations, numerical schemes and physical models that are employed in the Goddard Cumulus Ensemble model (GCEM3D). We also present the subgrid-scale dynamic procedures that have been implemented in the GCEM3D code for the purpose of the present study.

2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H{sub 2}O and HOD water at charged interfaces

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

Inoue, Ken-ichi; Singh, Prashant C.; Nihonyanagi, Satoshi

2015-06-07

Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy is applied to study the ultrafast vibrational dynamics of water at positively charged aqueous interfaces, and 2D HD-VSFG spectra of cetyltrimethylammonium bromide (CTAB)/water interfaces in the whole hydrogen-bonded OH stretch region (3000 cm{sup −1} ≤ ω{sub pump} ≤ 3600 cm{sup −1}) are measured. 2D HD-VSFG spectrum of the CTAB/isotopically diluted water (HOD-D{sub 2}O) interface exhibits a diagonally elongated bleaching lobe immediately after excitation, which becomes round with a time constant of ∼0.3 ps due to spectral diffusion. In contrast, 2D HD-VSFG spectrum of the CTAB/H{sub 2}O interface at 0.0 ps clearly showsmore » two diagonal peaks and their cross peaks in the bleaching region, corresponding to the double peaks observed at 3230 cm{sup −1} and 3420 cm{sup −1} in the steady-state HD-VSFG spectrum. Horizontal slices of the 2D spectrum show that the relative intensity of the two peaks of the bleaching at the CTAB/H{sub 2}O interface gradually change with the change of the pump frequency. We simulate the pump-frequency dependence of the bleaching feature using a model that takes account of the Fermi resonance and inhomogeneity of the OH stretch vibration, and the simulated spectra reproduce the essential features of the 2D HD-VSFG spectra of the CTAB/H{sub 2}O interface. The present study demonstrates that heterodyne detection of the time-resolved VSFG is critically important for studying the ultrafast dynamics of water interfaces and for unveiling the underlying mechanism.« less

A hybrid numerical fluid dynamics code for resistive magnetohydrodynamics

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

Johnson, Jeffrey

2006-04-01

Spasmos is a computational fluid dynamics code that uses two numerical methods to solve the equations of resistive magnetohydrodynamic (MHD) flows in compressible, inviscid, conducting media[1]. The code is implemented as a set of libraries for the Python programming language[2]. It represents conducting and non-conducting gases and materials with uncomplicated (analytic) equations of state. It supports calculations in 1D, 2D, and 3D geometry, though only the 1D configuation has received significant testing to date. Because it uses the Python interpreter as a front end, users can easily write test programs to model systems with a variety of different numerical andmore » physical parameters. Currently, the code includes 1D test programs for hydrodynamics (linear acoustic waves, the Sod weak shock[3], the Noh strong shock[4], the Sedov explosion[5], magnetic diffusion (decay of a magnetic pulse[6], a driven oscillatory "wine-cellar" problem[7], magnetic equilibrium), and magnetohydrodynamics (an advected magnetic pulse[8], linear MHD waves, a magnetized shock tube[9]). Spasmos current runs only in a serial configuration. In the future, it will use MPI for parallel computation.« less

ACOSS Three (Active Control of Space Structures). Phase I.

DTIC Science & Technology

1980-05-01

their assorted pitfalls, programs such as NASTRAN, SPAR, ASTRO , etc., are never-the-less the primary tools for generating dynamical models of...proofs and additional details, see Ref [*] Consider the system described in state-space form by: Dynamics: X = FX + Gu Sensors: y = HX = (F +GCH)X (1...input u and output y = Fx + Gu (6) y = Hx+Du (7) The input-output transfer function is given by y = (H(sI- F)-1G +D)u (8) or y(s) _ 1 N u(s) A(s) E

Modeling MHD Equilibrium and Dynamics with Non-Axisymmetric Resistive Walls in LTX and HBT-EP

NASA Astrophysics Data System (ADS)

Hansen, C.; Levesque, J.; Boyle, D. P.; Hughes, P.

2017-10-01

In experimental magnetized plasmas, currents in the first wall, vacuum vessel, and other conducting structures can have a strong influence on plasma shape and dynamics. These effects are complicated by the 3D nature of these structures, which dictate available current paths. Results from simulations to study the effect of external currents on plasmas in two different experiments will be presented: 1) The arbitrary geometry, 3D extended MHD code PSI-Tet is applied to study linear and non-linear plasma dynamics in the High Beta Tokamak (HBT-EP) focusing on toroidal asymmetries in the adjustable conducting wall. 2) Equilibrium reconstructions of the Lithium Tokamak eXperiment (LTX) in the presence of non-axisymmetric eddy currents. An axisymmetric model is used to reconstruct the plasma equilibrium, using the PSI-Tri code, along with a set of fixed 3D eddy current distributions in the first wall and vacuum vessel [C. Hansen et al., PoP Apr. 2017]. Simulations of detailed experimental geometries are enabled by use of the PSI-Tet code, which employs a high order finite element method on unstructured tetrahedral grids that are generated directly from CAD models. Further development of PSI-Tet and PSI-Tri will also be presented. This work supported by US DOE contract DE-SC0016256.

Simulating Ice-Flow and Calving on Store Glacier, West Greenland, with a 3D Full Stokes Model

NASA Astrophysics Data System (ADS)

Todd, J.; Christoffersen, P.; Zwinger, T.; Luckman, A. J.; Benn, D.

2015-12-01

The mass balance and long-term stability of the ice sheets in Greenland and Antarctica depend heavily on the dynamics of their ice-ocean margins. Iceberg calving accounts for the majority of the net annual loss of ice in Antarctica and around half of that from Greenland. Furthermore, climate driven changes to dynamics at these calving margins can be transmitted far inland. Thus, predicting future sea level contribution from the cryosphere requires an improved understanding of calving, and the processes which link it to climate and ice-sheet flow. We present results from a new 3D calving model coupled to a full-Stokes, time evolving glacier dynamic model, implemented for Store Glacier, a 5-km-wide calving glacier in the Uummannaq region of West Greenland, which flows at a rate of 20 m/day at its terminus. The model is developed using the open source finite element package Elmer/Ice, with the criterion that calving occurs when surface and basal crevasses meet. Crevasses open in response to tensile stresses near the terminus and water pressure at the bed. When the model was applied in 2D for the central flowline of Store Glacier, we found that basal topography exerts overarching control on the long term position of the calving front, while ice mélange buttressing allows the seasonal extension of a floating tongue, which collapses in early summer. New results emerging from implementation of calving in a 3D model indicate significant spatial heterogeneity in calving dynamics because the northern half of the terminus is grounded whereas the southern half is floating. This contrasting setting affects calving dynamics, further underlining the importance of geometry and basal topography, and suggesting that lower dimensional calving models may miss important aspects of calving dynamics. Our results also suggest that implementing grounding line dynamics is important for modelling calving, even for glaciers which are, for the most part, firmly grounded.

Investigations of the Quantum Correlation in Two-Qubit Heisenberg XYZ Model with Decoherence

NASA Astrophysics Data System (ADS)

Guo-Hui, Yang

2017-03-01

Quantum correlation dynamics in an anisotropic Heisenberg XYZ model under decoherence is investigated with the use of concurrence C and quantum discord (QD). With the Werner state as the initial state, we discuss the influence of mixture degree r on the dynamics. There are some difference between the time evolution behaviors of these two correlation measures with different value of r. For 0 ≤ r ≤ 1/3, there exists quantum discord but no entanglement; For 1/3< r<1, there is a "entanglement sudden death and birth" phenomenon in the concurrence but not in the QD; For r=1, there is one interesting thing that the concurrence decays from 1 to a minimum value close to 0 but the QD vanish. In addition, we have investigated the influence of different parameters on the two correlation measures. It has been found that, the concurrence and QD both exhibit osillatory behaviors with the time evolution, which is independent on the magnetic field B and the coupling coefficient J z . However, the Dzyaloshinskii-Moriya interaction (D) and coupling coefficient J have strong influence on concurrence and QD. With the increasing of the D or J, the frequency of the oscillation getting larger. When time is fixed, with the increasing of D or J, the concurrence and QD change periodically.

Cluster dynamics transcending chemical dynamics toward nuclear fusion

PubMed Central

Heidenreich, Andreas; Jortner, Joshua; Last, Isidore

2006-01-01

Ultrafast cluster dynamics encompasses femtosecond nuclear dynamics, attosecond electron dynamics, and electron-nuclear dynamics in ultraintense laser fields (peak intensities 1015–1020 W·cm−2). Extreme cluster multielectron ionization produces highly charged cluster ions, e.g., (C4+(D+)4)n and (D+I22+)n at IM = 1018 W·cm−2, that undergo Coulomb explosion (CE) with the production of high-energy (5 keV to 1 MeV) ions, which can trigger nuclear reactions in an assembly of exploding clusters. The laser intensity and the cluster size dependence of the dynamics and energetics of CE of (D2)n, (HT)n, (CD4)n, (DI)n, (CD3I)n, and (CH3I)n clusters were explored by electrostatic models and molecular dynamics simulations, quantifying energetic driving effects, and kinematic run-over effects. The optimization of table-top dd nuclear fusion driven by CE of deuterium containing heteroclusters is realized for light-heavy heteroclusters of the largest size, which allows for the prevalence of cluster vertical ionization at the highest intensity of the laser field. We demonstrate a 7-orders-of-magnitude enhancement of the yield of dd nuclear fusion driven by CE of light-heavy heteroclusters as compared with (D2)n clusters of the same size. Prospective applications for the attainment of table-top nucleosynthesis reactions, e.g., 12C(P,γ)13N driven by CE of (CH3I)n clusters, were explored. PMID:16740666

Cluster dynamics transcending chemical dynamics toward nuclear fusion.

PubMed

Heidenreich, Andreas; Jortner, Joshua; Last, Isidore

2006-07-11

Ultrafast cluster dynamics encompasses femtosecond nuclear dynamics, attosecond electron dynamics, and electron-nuclear dynamics in ultraintense laser fields (peak intensities 10(15)-10(20) W.cm(-2)). Extreme cluster multielectron ionization produces highly charged cluster ions, e.g., (C(4+)(D(+))(4))(n) and (D(+)I(22+))(n) at I(M) = 10(18) W.cm(-2), that undergo Coulomb explosion (CE) with the production of high-energy (5 keV to 1 MeV) ions, which can trigger nuclear reactions in an assembly of exploding clusters. The laser intensity and the cluster size dependence of the dynamics and energetics of CE of (D(2))(n), (HT)(n), (CD(4))(n), (DI)(n), (CD(3)I)(n), and (CH(3)I)(n) clusters were explored by electrostatic models and molecular dynamics simulations, quantifying energetic driving effects, and kinematic run-over effects. The optimization of table-top dd nuclear fusion driven by CE of deuterium containing heteroclusters is realized for light-heavy heteroclusters of the largest size, which allows for the prevalence of cluster vertical ionization at the highest intensity of the laser field. We demonstrate a 7-orders-of-magnitude enhancement of the yield of dd nuclear fusion driven by CE of light-heavy heteroclusters as compared with (D(2))(n) clusters of the same size. Prospective applications for the attainment of table-top nucleosynthesis reactions, e.g., (12)C(P,gamma)(13)N driven by CE of (CH(3)I)(n) clusters, were explored.

Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. III. Coulomb explosion of deuterium clusters.

PubMed

Last, Isidore; Jortner, Joshua

2004-08-15

In this paper we present a theoretical and computational study of the energetics and temporal dynamics of Coulomb explosion of molecular clusters of deuterium (D2)n/2 (n = 480 - 7.6 x 10(4), cluster radius R0 = 13.1 - 70 A) in ultraintense laser fields (laser peak intensity I = 10(15) - 10(20)W cm(-2)). The energetics of Coulomb explosion was inferred from the dependence of the maximal energy EM and the average energy Eav of the product D+ ions on the laser intensity, the laser pulse shape, the cluster radius, and the laser frequency. Electron dynamics of outer cluster ionization and nuclear dynamics of Coulomb explosion were investigated by molecular dynamics simulations. Several distinct laser pulse shape envelopes, involving a rectangular field, a Gaussian field, and a truncated Gaussian field, were employed to determine the validity range of the cluster vertical ionization (CVI) approximation. The CVI predicts that Eav, EM proportional to R0(2) and that the energy distribution is P(E) proportional to E1/2. For a rectangular laser pulse the CVI conditions are satisfied when complete outer ionization is obtained, with the outer ionization time toi being shorter than both the pulse width and the cluster radius doubling time tau2. By increasing toi, due to the increase of R0 or the decrease of I, we have shown that the deviation of Eav from the corresponding CVI value (Eav(CVI)) is (Eav(CVI) - Eav)/Eav(CVI) approximately (toi/2.91tau2)2. The Gaussian pulses trigger outer ionization induced by adiabatic following of the laser field and of the cluster size, providing a pseudo-CVI behavior at sufficiently large laser fields. The energetics manifest the existence of a finite range of CVI size dependence, with the validity range for the applicability of the CVI being R0 < or = (R0)I, with (R0)I representing an intensity dependent boundary radius. Relating electron dynamics of outer ionization to nuclear dynamics for Coulomb explosion induced by a Gaussian pulse, the boundary radius (R0)I and the corresponding ion average energy (Eav)I were inferred from simulations and described in terms of an electrostatic model. Two independent estimates of (R0)I, which involve the cluster size where the CVI relation breaks down and the cluster size for the attainment of complete outer ionization, are in good agreement with each other, as well as with the electrostatic model for cluster barrier suppression. The relation (Eav)I proportional to (R0)I(2) provides the validity range of the pseudo-CVI domain for the cluster sizes and laser intensities, where the energetics of D+ ions produced by Coulomb explosion of (D)n clusters is optimized. The currently available experimental data [Madison et al., Phys. Plasmas 11, 1 (2004)] for the energetics of Coulomb explosion of (D)n clusters (Eav = 5 - 7 keV at I = 2 x 10(18) W cm(-2)), together with our simulation data, lead to the estimates of R0 = 51 - 60 A, which exceed the experimental estimate of R0 = 45 A. The predicted anisotropy of the D+ ion energies in the Coulomb explosion at I = 10(18) W cm(-2) is in accord with experiment. We also explored the laser frequency dependence of the energetics of Coulomb explosion in the range nu = 0.1 - 2.1 fs(-1) (lambda = 3000 - 140 nm), which can be rationalized in terms of the electrostatic model. (c) 2004 American Institute of Physics.

A Novel Method for Dynamic Short-Beam Shear Testing of 3D Woven Composites

DTIC Science & Technology

2011-08-11

specimen was homogenized as an orthotropic elastic material with properties given in Table 1 [38]. The use of fully elastic model removes any material...impact event however after approximately 0.5 mm of deflection, equilibrium is reached. It is observed from Fig. 4(d) that equilibrium is never fully ...The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing

Characteristics of 3-D transport simulations of the stratosphere and mesosphere

NASA Technical Reports Server (NTRS)

Fairlie, T. D. A.; Siskind, D. E.; Turner, R. E.; Fisher, M.

1992-01-01

A 3D mechanistic, primitive-equation model of the stratosphere and mesosphere is coupled to an offline spectral transport model. The dynamics model is initialized with and forced by observations so that the coupled models may be used to study specific episodes. Results are compared with those obtained by transport online in the dynamics model. Although some differences are apparent, the results suggest that coupling of the models to a comprehensive photochemical package will provide a useful tool for studying the evolution of constituents in the middle atmosphere during specific episodes.

Novel parametric reduced order model for aeroengine blade dynamics

NASA Astrophysics Data System (ADS)

Yuan, Jie; Allegri, Giuliano; Scarpa, Fabrizio; Rajasekaran, Ramesh; Patsias, Sophoclis

2015-10-01

The work introduces a novel reduced order model (ROM) technique to describe the dynamic behavior of turbofan aeroengine blades. We introduce an equivalent 3D frame model to describe the coupled flexural/torsional mode shapes, with their relevant natural frequencies and associated modal masses. The frame configurations are identified through a structural identification approach based on a simulated annealing algorithm with stochastic tunneling. The cost functions are constituted by linear combinations of relative errors associated to the resonance frequencies, the individual modal assurance criteria (MAC), and on either overall static or modal masses. When static masses are considered the optimized 3D frame can represent the blade dynamic behavior with an 8% error on the MAC, a 1% error on the associated modal frequencies and a 1% error on the overall static mass. When using modal masses in the cost function the performance of the ROM is similar, but the overall error increases to 7%. The approach proposed in this paper is considerably more accurate than state-of-the-art blade ROMs based on traditional Timoshenko beams, and provides excellent accuracy at reduced computational time when compared against high fidelity FE models. A sensitivity analysis shows that the proposed model can adequately predict the global trends of the variations of the natural frequencies when lumped masses are used for mistuning analysis. The proposed ROM also follows extremely closely the sensitivity of the high fidelity finite element models when the material parameters are used in the sensitivity.

The influence of the stagnation zone on the fluid dynamics at the nozzle exit of a confined and submerged impinging jet

NASA Astrophysics Data System (ADS)

Jeffers, Nicholas; Stafford, Jason; Conway, Ciaran; Punch, Jeff; Walsh, Edmond

2016-02-01

Low profile impinging jets provide a means to achieve high heat transfer coefficients while occupying a small quantity of space. Consequently, they are found in many engineering applications such as electronics cooling, annealing of metals, food processing, and others. This paper investigates the influence of the stagnation zone fluid dynamics on the nozzle exit flow condition of a low profile, submerged, and confined impinging water jet. The jet was geometrically constrained to a round, 16-mm diameter, square-edged nozzle at a jet exit to target surface spacing ( H/ D) that varied between 0.25 < {{ H}{/}{ D}} < 8.75. The influence of turbulent flow regimes is the main focus of this paper; however, laminar flow data are also presented between 1350 < Re < 17{,}300. A custom measurement facility was designed and commissioned to utilise particle image velocimetry in order to quantitatively measure the fluid dynamics both before and after the jet exits its nozzle. The velocity profiles are normalised with the mean velocity across the nozzle exit, and turbulence statistics are also presented. The primary objective of this paper is to present accurate flow profiles across the nozzle exit of an impinging jet confined to a low H/ D, with a view to guide the boundary conditions chosen for numerical simulations confined to similar constraints. The results revealed in this paper suggest that the fluid dynamics in the stagnation zone strongly influences the nozzle exit velocity profile at confinement heights between 0 < {{ H}{/}{ D}} < 1. This is of particular relevance with regard to the choice of inlet boundary conditions in numerical models, and it was found that it is necessary to model a jet tube length {{ L}{/}{ D}} > 0.5—where D is the inner diameter of the jet—in order to minimise modelling uncertainty.

Configuration memory in patchwork dynamics for low-dimensional spin glasses

NASA Astrophysics Data System (ADS)

Yang, Jie; Middleton, A. Alan

2017-12-01

A patchwork method is used to study the dynamics of loss and recovery of an initial configuration in spin glass models in dimensions d =1 and d =2 . The patchwork heuristic is used to accelerate the dynamics to investigate how models might reproduce the remarkable memory effects seen in experiment. Starting from a ground-state configuration computed for one choice of nearest-neighbor spin couplings, the sample is aged up to a given scale under new random couplings, leading to the partial erasure of the original ground state. The couplings are then restored to the original choice and patchwork coarsening is again applied, in order to assess the recovery of the original state. Eventual recovery of the original ground state upon coarsening is seen in two-dimensional Ising spin glasses and one-dimensional clock models, while one-dimensional Ising spin systems neither lose nor gain overlap with the ground state during the recovery stage. The recovery for the two-dimensional Ising spin glasses suggests scaling relations that lead to a recovery length scale that grows as a power of the aging length scale.

3D-Stereoscopic Analysis of Solar Active Region Loops: I: SoHo/EIT Observations at Temperatures of 1.0-1.5 MK

NASA Technical Reports Server (NTRS)

Aschwanden, Markus J.; Newmark, Jeff; Delaboudiniere, Jean-Pierre; Neupert, Werner M.; Portier-Fozzani, Fabrice; Gary, G. Allen; Zucker, Arik

1998-01-01

The three-dimensional (3D) structure of solar active region NOAA 7986 observed on 1996 August 30 with the Extrem-ultraviolet Imaging Telescope (EIT) onboard the Solar and Heliospheric Observatory (SoHO) is analyzed. We develop a new method of Dynamic Stereoscopy to reconstruct the 3D geometry of dynamically changing loops, which allows us to determine the orientation of the loop plane with respect to the line-of-sight, a prerequisite to correct properly for projection effects in 3D loop models. With this method and the filter-ratio technique applied to EIT 171 A and 195 A images we determine the 3D coordinates (x(s), y(s), z(s)), the loop width) w(s), the electron density n(sub e)(s), and the electron temperature T(sub e)(s) as function of the loop length s for 30 loop segments. Fitting the loop densities with an exponential density model n(sub e)(h) we find that the so inferred scale height temperatures, T(sub e)(sup lambda) = 1.22 +/- 0.23 MK, match closely the EIT filter-ratio temperatures, T(sub e)(sup FIT) = 1.21 +/- 0.06 MK. We conclude that these rather large-scale loops (with heights of h approx. equals 50 - 200 Mm) that dominate EIT 171 A images are close to thermal equilibrium. Most of the loops show no significant thickness variation w(s), but many exhibit a trend of increasing temperature (dT/ds greater than 0) above the footpoint.

An Investigation of Long Term Orbits About the Planet Mars Using a Dynamic Atmosphere Model

DTIC Science & Technology

1989-12-01

O ( c IT1 I,5")) Figure 1.2: Ionosphere...20.1272 2TC - Met*t210 | ’K 40 - Ix cl o ~ /2-. o 6 230 220Z- \\AW - Ii Z10 - A €, c , , , , zoo- ’, I ,, O - %%" ISIO- %% 170- U Figure 1.4: Atmospheric...sini +’I-e2 R n ’ C ’. dk -_ -e2 R + h coti R - k P’yI-e 2 R (.1.1.4d) dt na- h na2it-e2 i haS O r)LN d121 IR (. .1. 4e) dt na2 sini il-e2 i dLN

A 4DCT imaging-based breathing lung model with relative hysteresis

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

Miyawaki, Shinjiro; Choi, Sanghun; Hoffman, Eric A.

To reproduce realistic airway motion and airflow, the authors developed a deforming lung computational fluid dynamics (CFD) model based on four-dimensional (4D, space and time) dynamic computed tomography (CT) images. A total of 13 time points within controlled tidal volume respiration were used to account for realistic and irregular lung motion in human volunteers. Because of the irregular motion of 4DCT-based airways, we identified an optimal interpolation method for airway surface deformation during respiration, and implemented a computational solid mechanics-based moving mesh algorithm to produce smooth deforming airway mesh. In addition, we developed physiologically realistic airflow boundary conditions for bothmore » models based on multiple images and a single image. Furthermore, we examined simplified models based on one or two dynamic or static images. By comparing these simplified models with the model based on 13 dynamic images, we investigated the effects of relative hysteresis of lung structure with respect to lung volume, lung deformation, and imaging methods, i.e., dynamic vs. static scans, on CFD-predicted pressure drop. The effect of imaging method on pressure drop was 24 percentage points due to the differences in airflow distribution and airway geometry. - Highlights: • We developed a breathing human lung CFD model based on 4D-dynamic CT images. • The 4DCT-based breathing lung model is able to capture lung relative hysteresis. • A new boundary condition for lung model based on one static CT image was proposed. • The difference between lung models based on 4D and static CT images was quantified.« less

Dynamic Flight Maneuvering Using Virtual Control Surfaces Generated by Trapped Vorticity

DTIC Science & Technology

2010-12-01

of a modified Dragon Eye UAV. These tests illustrated the possibility of controlled flight using open-loop flow control actuators. Future research...2 -1 0 1 2 z ( cm ) 0 1 2 3 4 5 1 2 3 4 5 Time (s)  (d eg ) Figure II-1 Step command tracking in plung: ideal reference model response...experimental results. The experimental results were obtained with the ball screws locked in position so that the wing model was only allowed to pitch

A numerical investigation of phytoplankton and Pseudocalanus elongatus dynamics in the spring bloom time in the Gdańsk Gulf

NASA Astrophysics Data System (ADS)

Dzierzbicka-Głowacka, Lidia

2005-01-01

A nutrient-phytoplankton-zooplankton-detritus (1D-NPZD) `phytoplankton {Phyt} and Pseudocalanus elongatus {Zoop} dynamics in the spring bloom time in the Gdańsk Gulf. The 1D-NPZD model consists of three coupled, partial second-order differential equations of the diffusion type for phytoplankton {Phyt}, zooplankton {Zoop}, nutrients {Nutr} and one ordinary first-order differential equation for benthic detritus pool {Detr}, together with initial and boundary conditions. In this model, the {Zoop} is presented by only one species of copepod ( P. elongatus) and {Zoop} is composed of six cohorts of copepods with weights ( Wi) and numbers ( Zi); where Zoop= limit∑i=16W iZ i. The calculations were made for 90 days (March, April, May) for two stations at Gdańsk Gulf with a vertical space step of 0.5m and a time step of 900 s. The flow field and water temperature used as the inputs in the biological model 1D-NPZD were reproduced by the prognostic numerical simulation technique using hydrographic climatological data. The results of the numerical investigations described here were compared with the mean observed values of surface chlorophyll- a and depth integrated P. elongatus biomass for 10 years, 1980-1990. The slight differences between the calculated and mean observed values of surface chlorophyll- a and zooplankton biomass are ca. 10-60 mg C m -3 and ca. 5-23 mg C m -2, respectively, depending on the location of the hydrographic station. The 1D-NPZD model with a high-resolution zooplankton module for P. elongatus can be used to describe the temporal patterns for phytoplankton biomass and P. elongatus in the centre of the Gdańsk Gulf.

Collective Surfing of Chemically Active Particles

NASA Astrophysics Data System (ADS)

Masoud, Hassan; Shelley, Michael J.

2014-03-01

We study theoretically the collective dynamics of immotile particles bound to a 2D surface atop a 3D fluid layer. These particles are chemically active and produce a chemical concentration field that creates surface-tension gradients along the surface. The resultant Marangoni stresses create flows that carry the particles, possibly concentrating them. For a 3D diffusion-dominated concentration field and Stokesian fluid we show that the surface dynamics of active particle density can be determined using nonlocal 2D surface operators. Remarkably, we also show that for both deep or shallow fluid layers this surface dynamics reduces to the 2D Keller-Segel model for the collective chemotactic aggregation of slime mold colonies. Mathematical analysis has established that the Keller-Segel model can yield finite-time, finite-mass concentration singularities. We show that such singular behavior occurs in our finite-depth system, and study the associated 3D flow structures.

Variational Assimilation of Global Microwave Rainfall Retrievals: Physical and Dynamical Impact on GEOS Analyses and Forecasts

NASA Technical Reports Server (NTRS)

Lin, Xin; Zhang, Sara Q.; Hou, Arthur Y.

2006-01-01

Global microwave rainfall retrievals from a 5-satellite constellation, including TMI from TRMM, SSWI from DMSP F13, F14 and F15, and AMSR-E from EOS-AQUA, are assimilated into the NASA Goddard Earth Observing System (GEOS) Data Assimilation System (DAS) using a 1-D variational continuous assimilation (VCA) algorithm. The physical and dynamical impact of rainfall assimilation on GEOS analyses and forecasts is examined at various temporal and spatial scales. This study demonstrates that the 1-D VCA algorithm, which was originally developed and evaluated for rainfall assimilations over tropical oceans, can effectively assimilate satellite microwave rainfall retrievals and improve GEOS analyses over both the Tropics and the extratropics where the atmospheric processes are dominated by different large-scale dynamics and moist physics, and also over the land, where rainfall estimates from passive microwave radiometers are believed to be less accurate. Results show that rainfall assimilation renders the GEOS analysis physically and dynamically more consistent with the observed precipitation at the monthly-mean and 6-hour time scales. Over regions where the model precipitation tends to misbehave in distinctly different rainy regimes, the 1-D VCA algorithm, by compensating for errors in the model s moist time-tendency in a 6-h analysis window, is able to bring the rainfall analysis closer to the observed. The radiation and cloud fields also tend to be in better agreement with independent satellite observations in the rainfall-assimilation m especially over regions where rainfall analyses indicate large improvements. Assimilation experiments with and without rainfall data for a midlatitude frontal system clearly indicates that the GEOS analysis is improved through changes in the thermodynamic and dynamic fields that respond to the rainfall assimilation. The synoptic structures of temperature, moisture, winds, divergence, and vertical motion, as well as vorticity are more realistically captured across the front. Short-term forecasts using initial conditions assimilated with rainfall data also show slight improvements. 1

Experimental Waterflow Determination of the Dynamic Hydraulic Transfer Function for the J-2X Oxidizer Turbopump. Part Two; Results and Interpretation

NASA Technical Reports Server (NTRS)

Zoladz, Tom; Patel, Sandeep; Lee, Erik; Karon, Dave

2011-01-01

Experimental results describing the hydraulic dynamic pump transfer matrix (Yp) for a cavitating J-2X oxidizer turbopump inducer+impeller tested in subscale waterflow are presented. The transfer function is required for integrated vehicle pogo stability analysis as well as optimization of local inducer pumping stability. Dynamic transfer functions across widely varying pump hydrodynamic inlet conditions are extracted from measured data in conjunction with 1D-model based corrections. Derived Dynamic transfer functions are initially interpreted relative to traditional Pogo pump equations. Water-to-liquid oxygen scaling of measured cavitation characteristics are discussed. Comparison of key dynamic transfer matrix terms derived from waterflow testing are made with those implemented in preliminary Ares Upper Stage Pogo stability modeling. Alternate cavitating pump hydraulic dynamic equations are suggested which better reflect frequency dependencies of measured transfer matrices.

From 6D superconformal field theories to dynamic gauged linear sigma models

NASA Astrophysics Data System (ADS)

Apruzzi, Fabio; Hassler, Falk; Heckman, Jonathan J.; Melnikov, Ilarion V.

2017-09-01

Compactifications of six-dimensional (6D) superconformal field theories (SCFTs) on four- manifolds generate a large class of novel two-dimensional (2D) quantum field theories. We consider in detail the case of the rank-one simple non-Higgsable cluster 6D SCFTs. On the tensor branch of these theories, the gauge group is simple and there are no matter fields. For compactifications on suitably chosen Kähler surfaces, we present evidence that this provides a method to realize 2D SCFTs with N =(0 ,2 ) supersymmetry. In particular, we find that reduction on the tensor branch of the 6D SCFT yields a description of the same 2D fixed point that is described in the UV by a gauged linear sigma model (GLSM) in which the parameters are promoted to dynamical fields, that is, a "dynamic GLSM" (DGLSM). Consistency of the model requires the DGLSM to be coupled to additional non-Lagrangian sectors obtained from reduction of the antichiral two-form of the 6D theory. These extra sectors include both chiral and antichiral currents, as well as spacetime filling noncritical strings of the 6D theory. For each candidate 2D SCFT, we also extract the left- and right-moving central charges in terms of data of the 6D SCFT and the compactification manifold.

Modeling of the contrast-enhanced perfusion test in liver based on the multi-compartment flow in porous media.

PubMed

Rohan, Eduard; Lukeš, Vladimír; Jonášová, Alena

2018-01-24

The paper deals with modeling the liver perfusion intended to improve quantitative analysis of the tissue scans provided by the contrast-enhanced computed tomography (CT). For this purpose, we developed a model of dynamic transport of the contrast fluid through the hierarchies of the perfusion trees. Conceptually, computed time-space distributions of the so-called tissue density can be compared with the measured data obtained from CT; such a modeling feedback can be used for model parameter identification. The blood flow is characterized at several scales for which different models are used. Flows in upper hierarchies represented by larger branching vessels are described using simple 1D models based on the Bernoulli equation extended by correction terms to respect the local pressure losses. To describe flows in smaller vessels and in the tissue parenchyma, we propose a 3D continuum model of porous medium defined in terms of hierarchically matched compartments characterized by hydraulic permeabilities. The 1D models corresponding to the portal and hepatic veins are coupled with the 3D model through point sources, or sinks. The contrast fluid saturation is governed by transport equations adapted for the 1D and 3D flow models. The complex perfusion model has been implemented using the finite element and finite volume methods. We report numerical examples computed for anatomically relevant geometries of the liver organ and of the principal vascular trees. The simulated tissue density corresponding to the CT examination output reflects a pathology modeled as a localized permeability deficiency.

Optimization of Simplex Atomizer Inlet Port Configuration through Computational Fluid Dynamics and Experimental Study for Aero-Gas Turbine Applications

NASA Astrophysics Data System (ADS)

Marudhappan, Raja; Chandrasekhar, Udayagiri; Hemachandra Reddy, Koni

2017-10-01

The design of plain orifice simplex atomizer for use in the annular combustion system of 1100 kW turbo shaft engine is optimized. The discrete flow field of jet fuel inside the swirl chamber of the atomizer and up to 1.0 mm downstream of the atomizer exit are simulated using commercial Computational Fluid Dynamics (CFD) software. The Euler-Euler multiphase model is used to solve two sets of momentum equations for liquid and gaseous phases and the volume fraction of each phase is tracked throughout the computational domain. The atomizer design is optimized after performing several 2D axis symmetric analyses with swirl and the optimized inlet port design parameters are used for 3D simulation. The Volume Of Fluid (VOF) multiphase model is used in the simulation. The orifice exit diameter is 0.6 mm. The atomizer is fabricated with the optimized geometric parameters. The performance of the atomizer is tested in the laboratory. The experimental observations are compared with the results obtained from 2D and 3D CFD simulations. The simulated velocity components, pressure field, streamlines and air core dynamics along the atomizer axis are compared to previous research works and found satisfactory. The work has led to a novel approach in the design of pressure swirl atomizer.

Development and Testing of a Device Capable of Placing Model Piles by Driving and Pushing in the Centrifuge

DTIC Science & Technology

1989-05-01

Cohesion C M /LT 2 5 , D ynamic Time T T 5 "I Wave Speed P L/T7 IT Yield Strength F I/LT2 a I9 i spl acement D L 9 It Area A L2 10 T Permeability K L/T 11...by the square of the dynamic time scale factor (1/n), or I/n2 . The two scaling laws derived are summarized below. The subscripts m and p designate the...4-1(b) depicts the model pile groups and test gravity levels. InUd ~ cial’odel Piles a~ft -to Ri ght--49.3, 5.,3. ana g o d ’iaeIs~ M )uodel Pile

A Numerical Study of Scalable Cardiac Electro-Mechanical Solvers on HPC Architectures

PubMed Central

Colli Franzone, Piero; Pavarino, Luca F.; Scacchi, Simone

2018-01-01

We introduce and study some scalable domain decomposition preconditioners for cardiac electro-mechanical 3D simulations on parallel HPC (High Performance Computing) architectures. The electro-mechanical model of the cardiac tissue is composed of four coupled sub-models: (1) the static finite elasticity equations for the transversely isotropic deformation of the cardiac tissue; (2) the active tension model describing the dynamics of the intracellular calcium, cross-bridge binding and myofilament tension; (3) the anisotropic Bidomain model describing the evolution of the intra- and extra-cellular potentials in the deforming cardiac tissue; and (4) the ionic membrane model describing the dynamics of ionic currents, gating variables, ionic concentrations and stretch-activated channels. This strongly coupled electro-mechanical model is discretized in time with a splitting semi-implicit technique and in space with isoparametric finite elements. The resulting scalable parallel solver is based on Multilevel Additive Schwarz preconditioners for the solution of the Bidomain system and on BDDC preconditioned Newton-Krylov solvers for the non-linear finite elasticity system. The results of several 3D parallel simulations show the scalability of both linear and non-linear solvers and their application to the study of both physiological excitation-contraction cardiac dynamics and re-entrant waves in the presence of different mechano-electrical feedbacks. PMID:29674971

Dynamic renormalization-group analysis of the d+1 dimensional Kuramoto-Sivashinsky equation with both conservative and nonconservative noises

NASA Astrophysics Data System (ADS)

Zhang, L.; Tang, G.; Xun, Z.; Han, K.; Chen, H.; Hu, B.

2008-05-01

The long-wavelength properties of the (d + 1)-dimensional Kuramoto-Sivashinsky (KS) equation with both conservative and nonconservative noises are investigated by use of the dynamic renormalization-group (DRG) theory. The dynamic exponent z and roughness exponent α are calculated for substrate dimensions d = 1 and d = 2, respectively. In the case of d = 1, we arrive at the critical exponents z = 1.5 and α = 0.5 , which are consistent with the results obtained by Ueno et al. in the discussion of the same noisy KS equation in 1+1 dimensions [Phys. Rev. E 71, 046138 (2005)] and are believed to be identical with the dynamic scaling of the Kardar-Parisi-Zhang (KPZ) in 1+1 dimensions. In the case of d = 2, we find a fixed point with the dynamic exponents z = 2.866 and α = -0.866 , which show that, as in the 1 + 1 dimensions situation, the existence of the conservative noise in 2 + 1 or higher dimensional KS equation can also lead to new fixed points with different dynamic scaling exponents. In addition, since a higher order approximation is adopted, our calculations in this paper have improved the results obtained previously by Cuerno and Lauritsen [Phys. Rev. E 52, 4853 (1995)] in the DRG analysis of the noisy KS equation, where the conservative noise is not taken into account.

Glassy dynamics of polymethylphenylsiloxane in one- and two-dimensional nanometric confinement—A comparison

NASA Astrophysics Data System (ADS)

Kipnusu, Wycliffe K.; Elsayed, Mohamed; Krause-Rehberg, Reinhard; Kremer, Friedrich

2017-05-01

Glassy dynamics of polymethylphenylsiloxane (PMPS) is studied by broadband dielectric spectroscopy in one-dimensional (1D) and two-dimensional (2D) nanometric confinement; the former is realized in thin polymer layers having thicknesses down to 5 nm, and the latter in unidirectional (thickness 50 μm) nanopores with diameters varying between 4 and 8 nm. Based on the dielectric measurements carried out in a broad spectral range at widely varying temperatures, glassy dynamics is analyzed in detail in 1D and in 2D confinements with the following results: (i) the segmental dynamics (dynamic glass transition) of PMPS in 1D confinement down to thicknesses of 5 nm is identical to the bulk in the mean relaxation rate and the width of the relaxation time distribution function; (ii) additionally a well separated surface induced relaxation is observed, being assigned to adsorption and desorption processes of polymer segments with the solid interface; (iii) in 2D confinement with native inner pore walls, the segmental dynamics shows a confinement effect, i.e., the smaller the pores are, the faster the segmental dynamics; on silanization, this dependence on the pore diameter vanishes, but the mean relaxation rate is still faster than in 1D confinement; (iv) in a 2D confinement, a pronounced surface induced relaxation process is found, the strength of which increases with the decreasing pore diameter; it can be fully removed by silanization of the inner pore walls; (v) the surface induced relaxation depends on its spectral position only negligibly on the pore diameter; (vi) comparing 1D and 2D confinements, the segmental dynamics in the latter is by about two orders of magnitude faster. All these findings can be comprehended by considering the density of the polymer; in 1D it is assumed to be the same as in the bulk, hence the dynamic glass transition is not altered; in 2D it is reduced due to a frustration of packaging resulting in a higher free volume, as proven by ortho-positronium annihilation lifetime spectroscopy.

Study of Anti-Vortex Baffle Effect in Suppressing Swirling Flow in LOX Tank

NASA Technical Reports Server (NTRS)

Yang, H. Q.; Peugeot, John

2011-01-01

Experimental results describing the hydraulic dynamic pump transfer matrix (Yp) for a cavitating J-2X oxidizer turbopump inducer+impeller tested in subscale waterflow are presented. The transfer function is required for integrated vehicle pogo stability analysis as well as optimization of local inducer pumping stability. Dynamic transfer functions across widely varying pump hydrodynamic inlet conditions are extracted from measured data in conjunction with 1D-model based corrections. Derived Dynamic transfer functions are initially interpreted relative to traditional Pogo pump equations. Water-to-liquid oxygen scaling of measured cavitation characteristics are discussed. Comparison of key dynamic transfer matrix terms derived from waterflow testing are made with those implemented in preliminary Ares Upper Stage Pogo stability modeling. Alternate cavitating pump hydraulic dynamic equations are suggested which better reflect frequency dependencies of measured transfer matrices.

Insights from Molecular Dynamics Simulations: Structural Basis for the V567D Mutation-Induced Instability of Zebrafish Alpha-Dystroglycan and Comparison with the Murine Model

PubMed Central

Pirolli, Davide; Sciandra, Francesca; Bozzi, Manuela; Giardina, Bruno; Brancaccio, Andrea; De Rosa, Maria Cristina

2014-01-01

A missense amino acid mutation of valine to aspartic acid in 567 position of alpha-dystroglycan (DG), identified in dag1-mutated zebrafish, results in a reduced transcription and a complete absence of the protein. Lacking experimental structural data for zebrafish DG domains, the detailed mechanism for the observed mutation-induced destabilization of the DG complex and membrane damage, remained unclear. With the aim to contribute to a better clarification of the structure-function relationships featuring the DG complex, three-dimensional structural models of wild-type and mutant (V567D) C-terminal domain of alpha-DG from zebrafish were constructed by a template-based modelling approach. We then ran extensive molecular dynamics (MD) simulations to reveal the structural and dynamic properties of the C-terminal domain and to evaluate the effect of the single mutation on alpha-DG stability. A comparative study has been also carried out on our previously generated model of murine alpha-DG C-terminal domain including the I591D mutation, which is topologically equivalent to the V567D mutation found in zebrafish. Trajectories from MD simulations were analyzed in detail, revealing extensive structural disorder involving multiple beta-strands in the mutated variant of the zebrafish protein whereas local effects have been detected in the murine protein. A biochemical analysis of the murine alpha-DG mutant I591D confirmed a pronounced instability of the protein. Taken together, the computational and biochemical analysis suggest that the V567D/I591D mutation, belonging to the G beta-strand, plays a key role in inducing a destabilization of the alpha-DG C-terminal Ig-like domain that could possibly affect and propagate to the entire DG complex. The structural features herein identified may be of crucial help to understand the molecular basis of primary dystroglycanopathies. PMID:25078606

Insights from molecular dynamics simulations: structural basis for the V567D mutation-induced instability of zebrafish alpha-dystroglycan and comparison with the murine model.

PubMed

Pirolli, Davide; Sciandra, Francesca; Bozzi, Manuela; Giardina, Bruno; Brancaccio, Andrea; De Rosa, Maria Cristina

2014-01-01

A missense amino acid mutation of valine to aspartic acid in 567 position of alpha-dystroglycan (DG), identified in dag1-mutated zebrafish, results in a reduced transcription and a complete absence of the protein. Lacking experimental structural data for zebrafish DG domains, the detailed mechanism for the observed mutation-induced destabilization of the DG complex and membrane damage, remained unclear. With the aim to contribute to a better clarification of the structure-function relationships featuring the DG complex, three-dimensional structural models of wild-type and mutant (V567D) C-terminal domain of alpha-DG from zebrafish were constructed by a template-based modelling approach. We then ran extensive molecular dynamics (MD) simulations to reveal the structural and dynamic properties of the C-terminal domain and to evaluate the effect of the single mutation on alpha-DG stability. A comparative study has been also carried out on our previously generated model of murine alpha-DG C-terminal domain including the I591D mutation, which is topologically equivalent to the V567D mutation found in zebrafish. Trajectories from MD simulations were analyzed in detail, revealing extensive structural disorder involving multiple beta-strands in the mutated variant of the zebrafish protein whereas local effects have been detected in the murine protein. A biochemical analysis of the murine alpha-DG mutant I591D confirmed a pronounced instability of the protein. Taken together, the computational and biochemical analysis suggest that the V567D/I591D mutation, belonging to the G beta-strand, plays a key role in inducing a destabilization of the alpha-DG C-terminal Ig-like domain that could possibly affect and propagate to the entire DG complex. The structural features herein identified may be of crucial help to understand the molecular basis of primary dystroglycanopathies.

Analytical results for the statistical distribution related to a memoryless deterministic walk: dimensionality effect and mean-field models.

PubMed

Terçariol, César Augusto Sangaletti; Martinez, Alexandre Souto

2005-08-01

Consider a medium characterized by N points whose coordinates are randomly generated by a uniform distribution along the edges of a unitary d-dimensional hypercube. A walker leaves from each point of this disordered medium and moves according to the deterministic rule to go to the nearest point which has not been visited in the preceding mu steps (deterministic tourist walk). Each trajectory generated by this dynamics has an initial nonperiodic part of t steps (transient) and a final periodic part of p steps (attractor). The neighborhood rank probabilities are parametrized by the normalized incomplete beta function Id= I1/4 [1/2, (d+1) /2] . The joint distribution S(N) (mu,d) (t,p) is relevant, and the marginal distributions previously studied are particular cases. We show that, for the memory-less deterministic tourist walk in the euclidean space, this distribution is Sinfinity(1,d) (t,p) = [Gamma (1+ I(-1)(d)) (t+ I(-1)(d) ) /Gamma(t+p+ I(-1)(d)) ] delta(p,2), where t=0, 1,2, ... infinity, Gamma(z) is the gamma function and delta(i,j) is the Kronecker delta. The mean-field models are the random link models, which correspond to d-->infinity, and the random map model which, even for mu=0 , presents nontrivial cycle distribution [ S(N)(0,rm) (p) proportional to p(-1) ] : S(N)(0,rm) (t,p) =Gamma(N)/ {Gamma[N+1- (t+p) ] N( t+p)}. The fundamental quantities are the number of explored points n(e)=t+p and Id. Although the obtained distributions are simple, they do not follow straightforwardly and they have been validated by numerical experiments.

Density functional plus dynamical mean-field theory of the metal-insulator transition in early transition-metal oxides

NASA Astrophysics Data System (ADS)

Dang, Hung T.; Ai, Xinyuan; Millis, Andrew J.; Marianetti, Chris A.

2014-09-01

The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite transition-metal oxides of the form ABO3 with a rare-earth ion A =Sr, La, Y and transition metal B =Ti, V, Cr. The correlated subspace is constructed from atomiclike d orbitals defined using maximally localized Wannier functions derived from the full p-d manifold; for comparison, results obtained using a projector method are also given. Paramagnetic DFT + DMFT computations using full charge self-consistency along with the standard "fully localized limit" (FLL) double counting are shown to incorrectly predict that LaTiO3, YTiO3, LaVO3, and SrMnO3 are metals. A more general examination of the dependence of physical properties on the mean p-d energy splitting, the occupancy of the correlated d states, the double-counting correction, and the lattice structure demonstrates the importance of charge-transfer physics even in the early transition-metal oxides and elucidates the factors underlying the failure of the standard approximations. If the double counting is chosen to produce a p-d splitting consistent with experimental spectra, single-site dynamical mean-field theory provides a reasonable account of the materials properties. The relation of the results to those obtained from "d-only" models in which the correlation problem is based on the frontier orbital p-d antibonding bands is determined. It is found that if an effective interaction U is properly chosen the d-only model provides a good account of the physics of the d1 and d2 materials.

A 3-D model of tumor progression based on complex automata driven by particle dynamics.

PubMed

Wcisło, Rafał; Dzwinel, Witold; Yuen, David A; Dudek, Arkadiusz Z

2009-12-01

The dynamics of a growing tumor involving mechanical remodeling of healthy tissue and vasculature is neglected in most of the existing tumor models. This is due to the lack of efficient computational framework allowing for simulation of mechanical interactions. Meanwhile, just these interactions trigger critical changes in tumor growth dynamics and are responsible for its volumetric and directional progression. We describe here a novel 3-D model of tumor growth, which combines particle dynamics with cellular automata concept. The particles represent both tissue cells and fragments of the vascular network. They interact with their closest neighbors via semi-harmonic central forces simulating mechanical resistance of the cell walls. The particle dynamics is governed by both the Newtonian laws of motion and the cellular automata rules. These rules can represent cell life-cycle and other biological interactions involving smaller spatio-temporal scales. We show that our complex automata, particle based model can reproduce realistic 3-D dynamics of the entire system consisting of the tumor, normal tissue cells, blood vessels and blood flow. It can explain phenomena such as the inward cell motion in avascular tumor, stabilization of tumor growth by the external pressure, tumor vascularization due to the process of angiogenesis, trapping of healthy cells by invading tumor, and influence of external (boundary) conditions on the direction of tumor progression. We conclude that the particle model can serve as a general framework for designing advanced multiscale models of tumor dynamics and it is very competitive to the modeling approaches presented before.

Spread of a disease and its effect on population dynamics in an eco-epidemiological system

NASA Astrophysics Data System (ADS)

Upadhyay, Ranjit Kumar; Roy, Parimita

2014-12-01

In this paper, an eco-epidemiological model with simple law of mass action and modified Holling type II functional response has been proposed and analyzed to understand how a disease may spread among natural populations. The proposed model is a modification of the model presented by Upadhyay et al. (2008) [1]. Existence of the equilibria and their stability analysis (linear and nonlinear) has been studied. The dynamical transitions in the model have been studied by identifying the existence of backward Hopf-bifurcations and demonstrated the period-doubling route to chaos when the death rate of predator (μ1) and the growth rate of susceptible prey population (r) are treated as bifurcation parameters. Our studies show that the system exhibits deterministic chaos when some control parameters attain their critical values. Chaotic dynamics is depicted using the 2D parameter scans and bifurcation analysis. Possible implications of the results for disease eradication or its control are discussed.

Quantum molecular dynamics study on the proton exchange, ionic structures, and transport properties of warm dense hydrogen-deuterium mixtures

NASA Astrophysics Data System (ADS)

Liu, Lei; Li, Zhi-Guo; Dai, Jia-Yu; Chen, Qi-Feng; Chen, Xiang-Rong

2018-06-01

Comprehensive knowledge of physical properties such as equation of state (EOS), proton exchange, dynamic structures, diffusion coefficients, and viscosities of hydrogen-deuterium mixtures with densities from 0.1 to 5 g /cm3 and temperatures from 1 to 50 kK has been presented via quantum molecular dynamics (QMD) simulations. The existing multi-shock experimental EOS provides an important benchmark to evaluate exchange-correlation functionals. The comparison of simulations with experiments indicates that a nonlocal van der Waals density functional (vdW-DF1) produces excellent results. Fraction analysis of molecules using a weighted integral over pair distribution functions was performed. A dissociation diagram together with a boundary where the proton exchange (H2+D2⇌2 HD ) occurs was generated, which shows evidence that the HD molecules form as the H2 and D2 molecules are almost 50% dissociated. The mechanism of proton exchange can be interpreted as a process of dissociation followed by recombination. The ionic structures at extreme conditions were analyzed by the effective coordination number model. High-order cluster, circle, and chain structures can be founded in the strongly coupled warm dense regime. The present QMD diffusion coefficient and viscosity can be used to benchmark two analytical one-component plasma (OCP) models: the Coulomb and Yukawa OCP models.

Viability of Cross-Flow Fan with Helical Blades for Vertical Take-off and Landing Aircraft

DTIC Science & Technology

2012-09-01

fluid dynamics (CFD) software, ANSYS - CFX , a three-dimensional (3-D) straight-bladed model was validated against previous study’s experimental results...computational fluid dynamics software (CFD), ANSYS - CFX , a three-dimensional (3-D) straight-bladed model was validated against previous study’s experimental...37 B. SIZING PARAMETERS AND ILLUSTRATION ................................. 37 APPENDIX B. ANSYS CFX PARAMETERS

Haptics-based dynamic implicit solid modeling.

PubMed

Hua, Jing; Qin, Hong

2004-01-01

This paper systematically presents a novel, interactive solid modeling framework, Haptics-based Dynamic Implicit Solid Modeling, which is founded upon volumetric implicit functions and powerful physics-based modeling. In particular, we augment our modeling framework with a haptic mechanism in order to take advantage of additional realism associated with a 3D haptic interface. Our dynamic implicit solids are semi-algebraic sets of volumetric implicit functions and are governed by the principles of dynamics, hence responding to sculpting forces in a natural and predictable manner. In order to directly manipulate existing volumetric data sets as well as point clouds, we develop a hierarchical fitting algorithm to reconstruct and represent discrete data sets using our continuous implicit functions, which permit users to further design and edit those existing 3D models in real-time using a large variety of haptic and geometric toolkits, and visualize their interactive deformation at arbitrary resolution. The additional geometric and physical constraints afford more sophisticated control of the dynamic implicit solids. The versatility of our dynamic implicit modeling enables the user to easily modify both the geometry and the topology of modeled objects, while the inherent physical properties can offer an intuitive haptic interface for direct manipulation with force feedback.

Can Internal Conversion BE Controlled by Mode-Specific Vibrational Excitation in Polyatomic Molecules

NASA Astrophysics Data System (ADS)

Portnov, Alexander; Epshtein, Michael; Bar, Ilana

2017-06-01

Nonadiabatic processes, dominated by dynamic passage of reactive fluxes through conical intersections (CIs) are considered to be appealing means for manipulating reaction paths. One approach that is considered to be effective in controlling the course of dissociation processes is the selective excitation of vibrational modes containing a considerable component of motion. Here, we have chosen to study the predissociation of the model test molecule, methylamine and its deuterated isotopologues, excited to well-characterized quantum states on the first excited electronic state, S_{1}, by following the N-H(D) bond fission dynamics through sensitive H(D) photofragment probing. The branching ratios between slow and fast H(D) photofragments, the internal energies of their counter radical photofragments and the anisotropy parameters for fast H photofragments, confirm correlated anomalies for predissociation initiated from specific rovibronic states, reflecting the existence of a dynamic resonance in each molecule. This resonance strongly depends on the energy of the initially excited rovibronic states, the evolving vibrational mode on the repulsive S_{1} part during N-H(D) bond elongation, and the manipulated passage through the CI that leads to radicals excited with C-N-H(D) bending and preferential perpendicular bond breaking, relative to the photolyzing laser polarization, in molecules containing the NH_{2} group. The indicated resonance plays an important role in the bifurcation dynamics at the CI and can be foreseen to exist in other photoinitiated processes and to control their outcome.

Structure, Dynamics, and Deuterium Fractionation of Massive Pre-stellar Cores

NASA Astrophysics Data System (ADS)

Goodson, Matthew D.; Kong, Shuo; Tan, Jonathan C.; Heitsch, Fabian; Caselli, Paola

2016-12-01

High levels of deuterium fraction in N2H+ are observed in some pre-stellar cores. Single-zone chemical models find that the timescale required to reach observed values ({D}{frac}{{{N}}2{{{H}}}+}\\equiv {{{N}}}2{{{D}}}+/{{{N}}}2{{{H}}}+≳ 0.1) is longer than the free-fall time, possibly 10 times longer. Here, we explore the deuteration of turbulent, magnetized cores with 3D magnetohydrodynamics simulations. We use an approximate chemical model to follow the growth in abundances of N2H+ and N2D+. We then examine the dynamics of the core using each tracer for comparison to observations. We find that the velocity dispersion of the core as traced by N2D+ appears slightly sub-virial compared to predictions of the Turbulent Core Model of McKee & Tan, except at late times just before the onset of protostar formation. By varying the initial mass surface density, the magnetic energy, the chemical age, and the ortho-to-para ratio of H2, we also determine the physical and temporal properties required for high deuteration. We find that low initial ortho-to-para ratios (≲ 0.01) and/or multiple free-fall times (≳ 3) of prior chemical evolution are necessary to reach the observed values of deuterium fraction in pre-stellar cores.

Connecting the dots: a versatile model for the atmospheres of tidally locked Super-Earths

NASA Astrophysics Data System (ADS)

Carone, L.; Keppens, R.; Decin, L.

2014-11-01

Radiative equilibrium temperatures are calculated for the troposphere of a tidally locked Super-Earth based on a simple greenhouse model, using Solar system data as a guideline. These temperatures provide in combination with a Newtonian relaxation scheme thermal forcing for a 3D atmosphere model using the dynamical core of the Massachusetts Institute of Technology global circulation model. Our model is of the same conceptional simplicity than the model of Held & Suarez and is thus computationally fast. Furthermore, because of the coherent, general derivation of radiative equilibrium temperatures, our model is easily adaptable for different planets and atmospheric scenarios. As a case study relevant for Super-Earths, we investigate a Gl581g-like planet with Earth-like atmosphere and irradiation and present results for two representative rotation periods of Prot = 10 d and Prot = 36.5 d. Our results provide proof of concept and highlight interesting dynamical features for the rotating regime 3 < Prot < 100 d, which was shown by Edson et al. to be an intermediate regime between equatorial superrotation and divergence. We confirm that the Prot = 10 d case is more dominated by equatorial superrotation dynamics than the Prot = 36.5 d case, which shows diminishing influence of standing Rossby-Kelvin waves and increasing influence of divergence at the top of the atmosphere. We argue that this dynamical regime change relates to the increase in Rossby deformation radius, in agreement with previous studies. However, we also pay attention to other features that are not or only in partial agreement with other studies, like, e.g. the number of circulation cells and their strength, the role and extent of thermal inversion layers, and the details of heat transport.

Evaluation of the scale dependent dynamic SGS model in the open source code caffa3d.MBRi in wall-bounded flows

NASA Astrophysics Data System (ADS)

Draper, Martin; Usera, Gabriel

2015-04-01

The Scale Dependent Dynamic Model (SDDM) has been widely validated in large-eddy simulations using pseudo-spectral codes [1][2][3]. The scale dependency, particularly the potential law, has been proved also in a priori studies [4][5]. To the authors' knowledge there have been only few attempts to use the SDDM in finite difference (FD) and finite volume (FV) codes [6][7], finding some improvements with the dynamic procedures (scale independent or scale dependent approach), but not showing the behavior of the scale-dependence parameter when using the SDDM. The aim of the present paper is to evaluate the SDDM in the open source code caffa3d.MBRi, an updated version of the code presented in [8]. caffa3d.MBRi is a FV code, second-order accurate, parallelized with MPI, in which the domain is divided in unstructured blocks of structured grids. To accomplish this, 2 cases are considered: flow between flat plates and flow over a rough surface with the presence of a model wind turbine, taking for this case the experimental data presented in [9]. In both cases the standard Smagorinsky Model (SM), the Scale Independent Dynamic Model (SIDM) and the SDDM are tested. As presented in [6][7] slight improvements are obtained with the SDDM. Nevertheless, the behavior of the scale-dependence parameter supports the generalization of the dynamic procedure proposed in the SDDM, particularly taking into account that no explicit filter is used (the implicit filter is unknown). [1] F. Porté-Agel, C. Meneveau, M.B. Parlange. "A scale-dependent dynamic model for large-eddy simulation: application to a neutral atmospheric boundary layer". Journal of Fluid Mechanics, 2000, 415, 261-284. [2] E. Bou-Zeid, C. Meneveau, M. Parlante. "A scale-dependent Lagrangian dynamic model for large eddy simulation of complex turbulent flows". Physics of Fluids, 2005, 17, 025105 (18p). [3] R. Stoll, F. Porté-Agel. "Dynamic subgrid-scale models for momentum and scalar fluxes in large-eddy simulations of neutrally stratified atmospheric boundary layers over heterogeneous terrain". Water Resources Research, 2006, 42, WO1409 (18 p). [4] J. Keissl, M. Parlange, C. Meneveau. "Field experimental study of dynamic Smagorinsky models in the atmospheric surface layer". Journal of the Atmospheric Science, 2004, 61, 2296-2307. [5] E. Bou-Zeid, N. Vercauteren, M.B. Parlange, C. Meneveau. "Scale dependence of subgrid-scale model coefficients: An a priori study". Physics of Fluids, 2008, 20, 115106. [6] G. Kirkil, J. Mirocha, E. Bou-Zeid, F.K. Chow, B. Kosovic, "Implementation and evaluation of dynamic subfilter - scale stress models for large - eddy simulation using WRF". Monthly Weather Review, 2012, 140, 266-284. [7] S. Radhakrishnan, U. Piomelli. "Large-eddy simulation of oscillating boundary layers: model comparison and validation". Journal of Geophysical Research, 2008, 113, C02022. [8] G. Usera, A. Vernet, J.A. Ferré. "A parallel block-structured finite volume method for flows in complex geometry with sliding interfaces". Flow, Turbulence and Combustion, 2008, 81, 471-495. [9] Y-T. Wu, F. Porté-Agel. "Large-eddy simulation of wind-turbine wakes: evaluation of turbine parametrisations". BoundaryLayerMeteorology, 2011, 138, 345-366.

Empirical modeling ENSO dynamics with complex-valued artificial neural networks

NASA Astrophysics Data System (ADS)

Seleznev, Aleksei; Gavrilov, Andrey; Mukhin, Dmitry

2016-04-01

The main difficulty in empirical reconstructing the distributed dynamical systems (e.g. regional climate systems, such as El-Nino-Southern Oscillation - ENSO) is a huge amount of observational data comprising time-varying spatial fields of several variables. An efficient reduction of system's dimensionality thereby is essential for inferring an evolution operator (EO) for a low-dimensional subsystem that determines the key properties of the observed dynamics. In this work, to efficient reduction of observational data sets we use complex-valued (Hilbert) empirical orthogonal functions which are appropriate, by their nature, for describing propagating structures unlike traditional empirical orthogonal functions. For the approximation of the EO, a universal model in the form of complex-valued artificial neural network is suggested. The effectiveness of this approach is demonstrated by predicting both the Jin-Neelin-Ghil ENSO model [1] behavior and real ENSO variability from sea surface temperature anomalies data [2]. The study is supported by Government of Russian Federation (agreement #14.Z50.31.0033 with the Institute of Applied Physics of RAS). 1. Jin, F.-F., J. D. Neelin, and M. Ghil, 1996: El Ni˜no/Southern Oscillation and the annual cycle: subharmonic frequency locking and aperiodicity. Physica D, 98, 442-465. 2. http://iridl.ldeo.columbia.edu/SOURCES/.KAPLAN/.EXTENDED/.v2/.ssta/

NanoSail - D Orbital and Attitude Dynamics

NASA Technical Reports Server (NTRS)

Heaton, Andrew F.; Faller, Brent F.; Katan, Chelsea K.

2013-01-01

NanoSail-D unfurled January 20th, 2011 and successfully demonstrated the deployment and deorbit capability of a solar sail in low Earth orbit. The orbit was strongly perturbed by solar radiation pressure, aerodynamic drag, and oblate gravity which were modeled using STK HPOP. A comparison of the ballistic coefficient history to the orbit parameters exhibits a strong relationship between orbital lighting, the decay rate of the mean semi-major axis and mean eccentricity. A similar comparison of mean solar area using the STK HPOP solar radiation pressure model exhibits a strong correlation of solar radiation pressure to mean eccentricity and mean argument of perigee. NanoSail-D was not actively controlled and had no capability on-board for attitude or orbit determination. To estimate attitude dynamics we created a 3-DOF attitude dynamics simulation that incorporated highly realistic estimates of perturbing forces into NanoSail-D torque models. By comparing the results of this simulation to the orbital behavior and ground observations of NanoSail-D, we conclude that there is a coupling between the orbit and attitude dynamics as well as establish approximate limits on the location of the NanoSail-D solar center of pressure. Both of these observations contribute valuable data for future solar sail designs and missions.

Solar Activity Across the Scales: From Small-Scale Quiet-Sun Dynamics to Magnetic Activity Cycles

NASA Technical Reports Server (NTRS)

Kitiashvili, Irina N.; Collins, Nancy N.; Kosovichev, Alexander G.; Mansour, Nagi N.; Wray, Alan A.

2017-01-01

Observations as well as numerical and theoretical models show that solar dynamics is characterized by complicated interactions and energy exchanges among different temporal and spatial scales. It reveals magnetic self-organization processes from the smallest scale magnetized vortex tubes to the global activity variation known as the solar cycle. To understand these multiscale processes and their relationships, we use a two-fold approach: 1) realistic 3D radiative MHD simulations of local dynamics together with high resolution observations by IRIS, Hinode, and SDO; and 2) modeling of solar activity cycles by using simplified MHD dynamo models and mathematical data assimilation techniques. We present recent results of this approach, including the interpretation of observational results from NASA heliophysics missions and predictive capabilities. In particular, we discuss the links between small-scale dynamo processes in the convection zone and atmospheric dynamics, as well as an early prediction of Solar Cycle 25.

Solar activity across the scales: from small-scale quiet-Sun dynamics to magnetic activity cycles

NASA Astrophysics Data System (ADS)

Kitiashvili, I.; Collins, N.; Kosovichev, A. G.; Mansour, N. N.; Wray, A. A.

2017-12-01

Observations as well as numerical and theoretical models show that solar dynamics is characterized by complicated interactions and energy exchanges among different temporal and spatial scales. It reveals magnetic self-organization processes from the smallest scale magnetized vortex tubes to the global activity variation known as the solar cycle. To understand these multiscale processes and their relationships, we use a two-fold approach: 1) realistic 3D radiative MHD simulations of local dynamics together with high-resolution observations by IRIS, Hinode, and SDO; and 2) modeling of solar activity cycles by using simplified MHD dynamo models and mathematical data assimilation techniques. We present recent results of this approach, including the interpretation of observational results from NASA heliophysics missions and predictive capabilities. In particular, we discuss the links between small-scale dynamo processes in the convection zone and atmospheric dynamics, as well as an early prediction of Solar Cycle 25.

Asteroid age distributions determined by space weathering and collisional evolution models

NASA Astrophysics Data System (ADS)

Willman, Mark; Jedicke, Robert

2011-01-01

We provide evidence of consistency between the dynamical evolution of main belt asteroids and their color evolution due to space weathering. The dynamical age of an asteroid's surface (Bottke, W.F., Durda, D.D., Nesvorný, D., Jedicke, R., Morbidelli, A., Vokrouhlický, D., Levison, H. [2005]. Icarus 175 (1), 111-140; Nesvorný, D., Jedicke, R., Whiteley, R.J., Ivezić, Ž. [2005]. Icarus 173, 132-152) is the time since its last catastrophic disruption event which is a function of the object's diameter. The age of an S-complex asteroid's surface may also be determined from its color using a space weathering model (e.g. Willman, M., Jedicke, R., Moskovitz, N., Nesvorný, D., Vokrouhlický, D., Mothé-Diniz, T. [2010]. Icarus 208, 758-772; Jedicke, R., Nesvorný, D., Whiteley, R.J., Ivezić, Ž., Jurić, M. [2004]. Nature 429, 275-277; Willman, M., Jedicke, R., Nesvorny, D., Moskovitz, N., Ivezić, Ž., Fevig, R. [2008]. Icarus 195, 663-673. We used a sample of 95 S-complex asteroids from SMASS and obtained their absolute magnitudes and u, g, r, i, z filter magnitudes from SDSS. The absolute magnitudes yield a size-derived age distribution. The u, g, r, i, z filter magnitudes lead to the principal component color which yields a color-derived age distribution by inverting our color-age relationship, an enhanced version of the 'dual τ' space weathering model of Willman et al. (2010). We fit the size-age distribution to the enhanced dual τ model and found characteristic weathering and gardening times of τw = 2050 ± 80 Myr and τg=4400-500+700Myr respectively. The fit also suggests an initial principal component color of -0.05 ± 0.01 for fresh asteroid surface with a maximum possible change of the probable color due to weathering of Δ PC = 1.34 ± 0.04. Our predicted color of fresh asteroid surface matches the color of fresh ordinary chondritic surface of PC1 = 0.17 ± 0.39.

A Model of the Influence of Neutral Air Dynamics on the Seasonal Variation in the Low Ionosphere

NASA Technical Reports Server (NTRS)

Nestorov, G.; Velinov, P. J.; Pancheva, T.

1984-01-01

Recently it has become clear that the phenomena in the ionospheric D-region are determined to a great extent by dynamical processes in the strato-mesosphere D-region. In this respect much attention is paid to the study of the winter anomaly (WA) phenomenon on medium and short radiowaves, in which the meteorological character of the lower ionosphere is most prominent. Significant experimental data about the variations of the electron concentration, N, ion composition, temperature and dynamic regime during WA permit a better understanding of the character of the physical processes in the middle atmosphere. The influence of the neutral wind on the seasonal variation of the electron concentration N for the altitude interval 90 or = z or = 120 km, where the ratio upsilon sub in/omega sub i, of the ion-neutral collision frequency, upsilon sub in and the ion gyrofrequency, omega sub i decreases from 40 to 1 was evaluated. CIRA-72 is used as a model of the zonal wind.

Validation of a "Kane's Dynamics" Model for the Active Rack Isolation System

NASA Technical Reports Server (NTRS)

Beech, Geoffrey S.; Hampton, R. David

2000-01-01

Many microgravity space-science experiments require vibratory acceleration levels unachievable without active isolation. The Boeing Corporation's Active Rack Isolation System (ARIS) employs a novel combination of magnetic actuation and mechanical linkages, to address these isolation requirements on the International Space Station (ISS). ARIS provides isolation at the rack (international Standard Payload Rack, or ISPR) level. Effective model-based vibration isolation requires (1) an isolation device, (2) an adequate dynamic (i.e., mathematical) model of that isolator, and (3) a suitable, corresponding controller, ARIS provides the ISS response to the first requirement. In November 1999, the authors presented a response to the second ("A 'Kane's Dynamics' model for the Active Rack Isolation System", Hampton and Beech) intended to facilitate an optimal-controls approach to the third. This paper documents the validation of that high-fidelity dynamic model of ARIS. As before, this model contains the full actuator dynamics, however, the umbilical models are not included in this presentation. The validation of this dynamics model was achieved by utilizing two Commercial Off the Shelf (COTS) software tools: Deneb's ENVISION, and Online Dynamics' AUTOLEV. ENVISION is a robotics software package developed for the automotive industry that employs 3-dimensional (3-D) Computer Aided Design (CAD) models to facilitate both forward and inverse kinematics analyses. AUTOLEV is a DOS based interpreter that is designed in general to solve vector based mathematical problems and specifically to solve Dynamics problems using Kane's method.

Stochastic driven systems far from equilibrium

NASA Astrophysics Data System (ADS)

Kim, Kyung Hyuk

We study the dynamics and steady states of two systems far from equilibrium: a 1-D driven lattice gas and a driven Brownian particle with inertia. (1) We investigate the dynamical scaling behavior of a 1-D driven lattice gas model with two species of particles hopping in opposite directions. We confirm numerically that the dynamic exponent is equal to z = 1.5. We show analytically that a quasi-particle representation relates all phase points to a special phase line directly related to the single-species asymmetric simple exclusion process. Quasi-particle two-point correlations decay exponentially, and in such a manner that quasi-particles of opposite charge dynamically screen each other with a special balance. The balance encompasses all over the phase space. These results indicate that the model belongs to the Kardar-Parisi-Zhang (KPZ) universality class. (2) We investigate the non-equilibrium thermodynamics of a Brownian particle with inertia under feedback control of its inertia. We find such open systems can act as a molecular refrigerator due to an entropy pumping mechanism. We extend the fluctuation theorems to the refrigerator. The entropy pumping modifies both the Jarzynski equality and the fluctuation theorems. We discover that the entropy pumping has a dual role of work and heat. We also investigate the thermodynamics of the particle under a hydrodynamic interaction described by a Langevin equation with a multiplicative noise. The Stratonovich stochastic integration prescription involved in the definition of heat is shown to be the unique physical choice.

Circuit models and three-dimensional electromagnetic simulations of a 1-MA linear transformer driver stage

NASA Astrophysics Data System (ADS)

Rose, D. V.; Miller, C. L.; Welch, D. R.; Clark, R. E.; Madrid, E. A.; Mostrom, C. B.; Stygar, W. A.; Lechien, K. R.; Mazarakis, M. A.; Langston, W. L.; Porter, J. L.; Woodworth, J. R.

2010-09-01

A 3D fully electromagnetic (EM) model of the principal pulsed-power components of a high-current linear transformer driver (LTD) has been developed. LTD systems are a relatively new modular and compact pulsed-power technology based on high-energy density capacitors and low-inductance switches located within a linear-induction cavity. We model 1-MA, 100-kV, 100-ns rise-time LTD cavities [A. A. Kim , Phys. Rev. ST Accel. Beams 12, 050402 (2009)PRABFM1098-440210.1103/PhysRevSTAB.12.050402] which can be used to drive z-pinch and material dynamics experiments. The model simulates the generation and propagation of electromagnetic power from individual capacitors and triggered gas switches to a radially symmetric output line. Multiple cavities, combined to provide voltage addition, drive a water-filled coaxial transmission line. A 3D fully EM model of a single 1-MA 100-kV LTD cavity driving a simple resistive load is presented and compared to electrical measurements. A new model of the current loss through the ferromagnetic cores is developed for use both in circuit representations of an LTD cavity and in the 3D EM simulations. Good agreement between the measured core current, a simple circuit model, and the 3D simulation model is obtained. A 3D EM model of an idealized ten-cavity LTD accelerator is also developed. The model results demonstrate efficient voltage addition when driving a matched impedance load, in good agreement with an idealized circuit model.

Comparison of different models for non-invasive FFR estimation

NASA Astrophysics Data System (ADS)

Mirramezani, Mehran; Shadden, Shawn

2017-11-01

Coronary artery disease is a leading cause of death worldwide. Fractional flow reserve (FFR), derived from invasively measuring the pressure drop across a stenosis, is considered the gold standard to diagnose disease severity and need for treatment. Non-invasive estimation of FFR has gained recent attention for its potential to reduce patient risk and procedural cost versus invasive FFR measurement. Non-invasive FFR can be obtained by using image-based computational fluid dynamics to simulate blood flow and pressure in a patient-specific coronary model. However, 3D simulations require extensive effort for model construction and numerical computation, which limits their routine use. In this study we compare (ordered by increasing computational cost/complexity): reduced-order algebraic models of pressure drop across a stenosis; 1D, 2D (multiring) and 3D CFD models; as well as 3D FSI for the computation of FFR in idealized and patient-specific stenosis geometries. We demonstrate the ability of an appropriate reduced order algebraic model to closely predict FFR when compared to FFR from a full 3D simulation. This work was supported by the NIH, Grant No. R01-HL103419.

Poly(sebacoyl diglyceride) Cross-Linked by Dynamic Hydrogen Bonds: A Self-Healing and Functionalizable Thermoplastic Bioelastomer.

PubMed

Chen, Shuo; Bi, Xiaoping; Sun, Lijie; Gao, Jin; Huang, Peng; Fan, Xianqun; You, Zhengwei; Wang, Yadong

2016-08-17

Biodegradable and biocompatible elastomers (bioelastomers) could resemble the mechanical properties of extracellular matrix and soft tissues and, thus, are very useful for many biomedical applications. Despite significant advances, tunable bioelastomers with easy processing, facile biofunctionalization, and the ability to withstand a mechanically dynamic environment have remained elusive. Here, we reported new dynamic hydrogen-bond cross-linked PSeD-U bioelastomers possessing the aforementioned features by grafting 2-ureido-4[1H]-pyrimidinones (UPy) units with strong self-complementary quadruple hydrogen bonds to poly(sebacoyl diglyceride) (PSeD), a refined version of a widely used bioelastomer poly(glycerol sebacate) (PGS). PSeD-U polymers exhibited stronger mechanical strength than their counterparts of chemically cross-linked PSeD and tunable elasticity by simply varying the content of UPy units. In addition to the good biocompatibility and biodegradability as seen in PSeD, PSeD-U showed fast self-healing (within 30 min) at mild conditions (60 °C) and could be readily processed at moderate temperature (90-100 °C) or with use of solvent casting at room temperature. Furthermore, the free hydroxyl groups of PSeD-U enabled facile functionalization, which was demonstrated by the modification of PSeD-U film with FITC as a model functional molecule.

Metastable Oxygen Production by Electron-Impact of Oxygen

NASA Astrophysics Data System (ADS)

Hein, J. D.; Malone, C. P.; Kanik, I.; Johnson, P. V.

2013-12-01

Electron-impact excitation processes involving atomic and molecular oxygen are important in atmospheric interactions. The production of long-lived metastable O(1S) and O(1D) through electron impact of atomic O and molecular O2 play a significant role in the dynamics of oxygen-containing atmospheres (Earth, Europa, Io). Emissions from metastable O (1S → 1D) produce the well-recognized green light from terrestrial aurora. Electron-impact excitation to 1S and 1D are sensitive channels for determining energy partitioning and dynamics from space weather. Electron-impact excitation cross sections determined through fundamental experimental studies are necessary for modeling of natural phenomena and observation data. The detection of metastable states in laboratory experiments requires a novel approach, since typical detection techniques (e.g., fluorescence by radiative de-excitation) cannot be performed due to the long-lived nature of the excited species. In this work, metastable O is incident on a cryogenically cooled rare gas matrix, where excimer production and subsequent rapid radiative de-excitation provides measurable signal that is directly related to the originating electron-impact excitation process.

Metastable Oxygen Production by Electron-Impact of Oxygen

NASA Astrophysics Data System (ADS)

Hein, Jeffrey; Johnson, Paul; Kanik, Isik; Malone, Charles

2014-05-01

Electron-impact excitation processes involving atomic and molecular oxygen are important in atmospheric interactions. The production of long-lived metastable O(1S) and O(1D) through electron impact of atomic O and molecular O2 play a significant role in the dynamics of oxygen-containing atmospheres (Earth, Europa, Io). Emissions from metastable O (1S --> 1D) produce the well-recognized green light from terrestrial aurora. Electron-impact excitation to 1S and 1D are sensitive channels for determining energy partitioning and dynamics from space weather. Electron-impact excitation cross sections determined through fundamental experimental studies are necessary for modeling of natural phenomena and observation data. The detection of metastable states in laboratory experiments requires a novel approach, since typical detection techniques (e.g., fluorescence by radiative de-excitation) cannot be performed due to the long-lived nature of the excited species. In this work, metastable O is produced through electron impact, and is incident on a cryogenically cooled rare gas matrix. The excimer production and subsequent rapid radiative de-excitation provides measurable signal that is directly related to the originating electron-impact excitation process.

Dynamic 3D scanning as a markerless method to calculate multi-segment foot kinematics during stance phase: methodology and first application.

PubMed

Van den Herrewegen, Inge; Cuppens, Kris; Broeckx, Mario; Barisch-Fritz, Bettina; Vander Sloten, Jos; Leardini, Alberto; Peeraer, Louis

2014-08-22

Multi-segmental foot kinematics have been analyzed by means of optical marker-sets or by means of inertial sensors, but never by markerless dynamic 3D scanning (D3DScanning). The use of D3DScans implies a radically different approach for the construction of the multi-segment foot model: the foot anatomy is identified via the surface shape instead of distinct landmark points. We propose a 4-segment foot model consisting of the shank (Sha), calcaneus (Cal), metatarsus (Met) and hallux (Hal). These segments are manually selected on a static scan. To track the segments in the dynamic scan, the segments of the static scan are matched on each frame of the dynamic scan using the iterative closest point (ICP) fitting algorithm. Joint rotations are calculated between Sha-Cal, Cal-Met, and Met-Hal. Due to the lower quality scans at heel strike and toe off, the first and last 10% of the stance phase is excluded. The application of the method to 5 healthy subjects, 6 trials each, shows a good repeatability (intra-subject standard deviations between 1° and 2.5°) for Sha-Cal and Cal-Met joints, and inferior results for the Met-Hal joint (>3°). The repeatability seems to be subject-dependent. For the validation, a qualitative comparison with joint kinematics from a corresponding established marker-based multi-segment foot model is made. This shows very consistent patterns of rotation. The ease of subject preparation and also the effective and easy to interpret visual output, make the present technique very attractive for functional analysis of the foot, enhancing usability in clinical practice. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

Molecular Modeling of the Structural and Dynamical Changes in Calcium Channel TRPV5 Induced by the African-Specific A563T Variation.

PubMed

Wang, Lingyun; Holmes, Ross P; Peng, Ji-Bin

2016-03-01

Transient receptor potential cation channels, vanilloid subfamily, member 5 (TRPV5) plays a key role in active Ca(2+) reabsorption in the kidney. Variations in TRPV5 occur at high frequency in African populations and may contribute to their higher efficiency of Ca(2+) reabsorption. One of the African specific variations, A563T, exhibits increased Ca(2+) transport ability. However, it is unclear how this variation influences the channel pore. On the basis of the structure of TRPV1, a TRPV5 model was generated to simulate the structural and dynamical changes induced by the A563T variation. On the basis of this model, amino acid residue 563 interacts with V540, which is one residue away from the key residue, D542, involved in Ca(2+) selectivity and Mg(2+) blockade. The A563T variation increases secondary structure stability and reduces dynamical motion of D542. In addition, the A563T variation alters the electrostatic potential of the outer surface of the pore. Differences in contact between selective filter residues and residue 563 and in electrostatic potential between the two TRPV5 variants were also observed in another model derived from an alternative alignment in the selective filters between TRPV5 and TRPV1. These findings indicate that the A563T variation induces structural, dynamical, and electrostatic changes in the TRPV5 pore, providing structural insight into the functional alterations associated with the A563T variation.

The northern tidal dynamic of Aceh waters: A 3D numerical model

NASA Astrophysics Data System (ADS)

Irham, M.; Miswar, E.; Ilhamsyah, Y.; Setiawan, I.

2018-05-01

The northern tidal dynamic of Aceh waters studied by employing three-dimensional (3D) numerical hydrodynamic model. The purpose of this study is to understand the phenomena and the characteristic of the northern tidal dynamic of Aceh waters. The research used the explicit-splitting scheme numerical model of Navier-Stokes formulation. The result displays that the vertical rotation of flow movement (vertical eddy) at a depth of 15 to 25 meter eastern part of the study area. Hence, the result also informs that the current circulation identically to the upwelling in the western region of Aceh during the wet season and vice versa. However, during the transitional season, the flow circulation depends on how the tidal dynamic occurs in the area.

Dynamic Scattering Mode LCDs

NASA Astrophysics Data System (ADS)

Bahadur, Birendra

The following sections are included: * INTRODUCTION * CELL DESIGNING * EXPERIMENTAL OBSERVATIONS IN NEMATICS RELATED WITH DYNAMIC SCATTERING * Experimental Observations at D.C. Field and Electrode Effects * Experimental Observation at Low Frequency A.C. Fields * Homogeneously Aligned Nematic Regime * Williams Domains * Dynamic Scattering * Experimental Observation at High Frequency A.C. Field * Other Experimental Observations * THEORETICAL INTERPRETATIONS * Felici Model * Carr-Helfrich Model * D.C. Excitation * Dubois-Violette, de Gennes and Parodi Model * Low Freqency or Conductive Regime * High Frequency or Dielectric Regime * DYNAMIC SCATTERING IN SMECRIC A PHASE * ELECTRO-OPTICAL CHARACTERISTICS AND LIMITATIONS * Contrast Ratio vs. Voltage, Viewing Angle, Cell Gap, Wavelength and Temperature * Display Current vs. Voltage, Cell Gap and Temperature * Switching Time * Effect of Alignment * Effect of Conductivity, Temperature and Frequency * Addressing of DSM LCDs * Limitations of DSM LCDs * ACKNOWLEDGEMENTS * REFERENCES

Effects of room airflow on accurate determination of PUF-PAS sampling rates in the indoor environment.

PubMed

Herkert, Nicholas J; Hornbuckle, Keri C

2018-05-23

Accurate and precise interpretation of concentrations from polyurethane passive samplers (PUF-PAS) is important as more studies show elevated concentrations of PCBs and other semivolatile air toxics in indoor air of schools and homes. If sufficiently reliable, these samplers may be used to identify local sources and human health risks. Here we report indoor air sampling rates (Rs) for polychlorinated biphenyl congeners (PCBs) predicted for a frequently used double-dome and a half-dome PUF-PAS design. Both our experimentally calibrated (1.10 ± 0.23 m3 d-1) and modeled (1.08 ± 0.04 m3 d-1) Rs for the double-dome samplers compare well with literature reports for similar rooms. We determined that variability of wind speeds throughout the room significantly (P < 0.001) effected uptake rates. We examined this effect using computational fluid dynamics modeling and 3-D sonic anemometer measurements and found the airflow dynamics to have a significant but small impact on the precision of calculated airborne concentrations. The PUF-PAS concentration measurements were within 27% and 10% of the active sampling concentration measurements for the double-dome and half-dome designs, respectively. While the half-dome samplers produced more consistent concentration measurements, we find both designs to perform well indoors.

Dynamic deformable models for 3D MRI heart segmentation

NASA Astrophysics Data System (ADS)

Zhukov, Leonid; Bao, Zhaosheng; Gusikov, Igor; Wood, John; Breen, David E.

2002-05-01

Automated or semiautomated segmentation of medical images decreases interstudy variation, observer bias, and postprocessing time as well as providing clincally-relevant quantitative data. In this paper we present a new dynamic deformable modeling approach to 3D segmentation. It utilizes recently developed dynamic remeshing techniques and curvature estimation methods to produce high-quality meshes. The approach has been implemented in an interactive environment that allows a user to specify an initial model and identify key features in the data. These features act as hard constraints that the model must not pass through as it deforms. We have employed the method to perform semi-automatic segmentation of heart structures from cine MRI data.

Untangling Basal Ganglia Network Dynamics and Function: Role of Dopamine Depletion and Inhibition Investigated in a Spiking Network Model.

PubMed

Lindahl, Mikael; Hellgren Kotaleski, Jeanette

2016-01-01

The basal ganglia are a crucial brain system for behavioral selection, and their function is disturbed in Parkinson's disease (PD), where neurons exhibit inappropriate synchronization and oscillations. We present a spiking neural model of basal ganglia including plausible details on synaptic dynamics, connectivity patterns, neuron behavior, and dopamine effects. Recordings of neuronal activity in the subthalamic nucleus and Type A (TA; arkypallidal) and Type I (TI; prototypical) neurons in globus pallidus externa were used to validate the model. Simulation experiments predict that both local inhibition in striatum and the existence of an indirect pathway are important for basal ganglia to function properly over a large range of cortical drives. The dopamine depletion-induced increase of AMPA efficacy in corticostriatal synapses to medium spiny neurons (MSNs) with dopamine receptor D2 synapses (CTX-MSN D2) and the reduction of MSN lateral connectivity (MSN-MSN) were found to contribute significantly to the enhanced synchrony and oscillations seen in PD. Additionally, reversing the dopamine depletion-induced changes to CTX-MSN D1, CTX-MSN D2, TA-MSN, and MSN-MSN couplings could improve or restore basal ganglia action selection ability. In summary, we found multiple changes of parameters for synaptic efficacy and neural excitability that could improve action selection ability and at the same time reduce oscillations. Identification of such targets could potentially generate ideas for treatments of PD and increase our understanding of the relation between network dynamics and network function.

Unfolding and melting of DNA (RNA) hairpins: the concept of structure-specific 2D dynamic landscapes.

PubMed

Lin, Milo M; Meinhold, Lars; Shorokhov, Dmitry; Zewail, Ahmed H

2008-08-07

A 2D free-energy landscape model is presented to describe the (un)folding transition of DNA/RNA hairpins, together with molecular dynamics simulations and experimental findings. The dependence of the (un)folding transition on the stem sequence and the loop length is shown in the enthalpic and entropic contributions to the free energy. Intermediate structures are well defined by the two coordinates of the landscape during (un)zipping. Both the free-energy landscape model and the extensive molecular dynamics simulations totaling over 10 mus predict the existence of temperature-dependent kinetic intermediate states during hairpin (un)zipping and provide the theoretical description of recent ultrafast temperature-jump studies which indicate that hairpin (un)zipping is, in general, not a two-state process. The model allows for lucid prediction of the collapsed state(s) in simple 2D space and we term it the kinetic intermediate structure (KIS) model.

LOW MACH NUMBER MODELING OF CONVECTION IN HELIUM SHELLS ON SUB-CHANDRASEKHAR WHITE DWARFS. II. BULK PROPERTIES OF SIMPLE MODELS

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

Jacobs, A. M.; Zingale, M.; Nonaka, A.

2016-08-10

The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar-mass, double-detonation model for SNe Ia, as well as for a variety of other explosive phenomena. We explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code MAESTRO. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes, including quasi-equilibrium, localized runaway, and convective runaway.more » Our results suggest that the double-detonation progenitor model is promising and that 3D dynamic convection plays a key role.« less

Low Mach Number Modeling of Convection in Helium Shells on Sub-Chandrasekhar White Dwarfs. II. Bulk Properties of Simple Models

DOE PAGES

Jacobs, A. M.; Zingale, M.; Nonaka, A.; ...

2016-08-10

The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar-mass, double-detonation model for SNe Ia, as well as for a variety of other explosive phenomena. In this paper, we explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code MAESTRO. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes, including quasi-equilibrium, localized runaway,more » and convective runaway. Finally, our results suggest that the double-detonation progenitor model is promising and that 3D dynamic convection plays a key role.« less

Building an Open Source Framework for Integrated Catchment Modeling

NASA Astrophysics Data System (ADS)

Jagers, B.; Meijers, E.; Villars, M.

2015-12-01

In order to develop effective strategies and associated policies for environmental management, we need to understand the dynamics of the natural system as a whole and the human role therein. This understanding is gained by comparing our mental model of the world with observations from the field. However, to properly understand the system we should look at dynamics of water, sediments, water quality, and ecology throughout the whole system from catchment to coast both at the surface and in the subsurface. Numerical models are indispensable in helping us understand the interactions of the overall system, but we need to be able to update and adjust them to improve our understanding and test our hypotheses. To support researchers around the world with this challenging task we started a few years ago with the development of a new open source modeling environment DeltaShell that integrates distributed hydrological models with 1D, 2D, and 3D hydraulic models including generic components for the tracking of sediment, water quality, and ecological quantities throughout the hydrological cycle composed of the aforementioned components. The open source approach combined with a modular approach based on open standards, which allow for easy adjustment and expansion as demands and knowledge grow, provides an ideal starting point for addressing challenging integrated environmental questions.

The cyclophilin D/Drp1 axis regulates mitochondrial fission contributing to oxidative stress-induced mitochondrial dysfunctions in SH-SY5Y cells

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

Xiao, Anqi; Gan, Xueqi; Chen, Ruiqi

Oxidative stress plays a central role in the pathogenesis of various neurodegenerative diseases. Increasing evidences have demonstrated that structural abnormalities in mitochondria are involved in oxidative stress related nerve cell damage. And Drp1 plays a critical role in mitochondrial dynamic imbalance insulted by oxidative stress-derived mitochondria. However, the status of mitochondrial fusion and fission pathway and its relationship with mitochondrial properties such as mitochondrial membrane permeability transition pore (mPTP) have not been fully elucidated. Here, we demonstrated for the first time the role of Cyclophilin D (CypD), a crucial component for mPTP formation, in the regulation of mitochondrial dynamics inmore » oxidative stress treated nerve cell. We observed that CypD-mediated phosphorylation of Drp1 and subsequently augmented Drp1 recruitment to mitochondria and shifts mitochondrial dynamics toward excessive fission, which contributes to the mitochondrial structural and functional dysfunctions in oxidative stress-treated nerve cells. CypD depletion or over expression accompanies mitochondrial dynamics/functions recovery or aggravation separately. We also demonstrated first time the link between the CypD to mitochondrial dynamics. Our data offer new insights into the mechanism of mitochondrial dynamics which contribute to the mitochondrial dysfunctions, specifically the role of CypD in Drp1-mediated mitochondrial fission. The protective effect of CsA, or other molecules affecting the function of CypD hold promise as a potential novel therapeutic strategy for governing oxidative stress pathology via mitochondrial pathways. - Highlights: • Demonstrated first time the link between the mPTP to mitochondrial dynamics. • The role of Cyclophilin D in the regulation of Drp1-mediated mitochondrial fission. • CsA as a potential target for governing oxidative stress related neuropathology.« less

Analytic Intermodel Consistent Modeling of Volumetric Human Lung Dynamics.

PubMed

Ilegbusi, Olusegun; Seyfi, Behnaz; Neylon, John; Santhanam, Anand P

2015-10-01

Human lung undergoes breathing-induced deformation in the form of inhalation and exhalation. Modeling the dynamics is numerically complicated by the lack of information on lung elastic behavior and fluid-structure interactions between air and the tissue. A mathematical method is developed to integrate deformation results from a deformable image registration (DIR) and physics-based modeling approaches in order to represent consistent volumetric lung dynamics. The computational fluid dynamics (CFD) simulation assumes the lung is a poro-elastic medium with spatially distributed elastic property. Simulation is performed on a 3D lung geometry reconstructed from four-dimensional computed tomography (4DCT) dataset of a human subject. The heterogeneous Young's modulus (YM) is estimated from a linear elastic deformation model with the same lung geometry and 4D lung DIR. The deformation obtained from the CFD is then coupled with the displacement obtained from the 4D lung DIR by means of the Tikhonov regularization (TR) algorithm. The numerical results include 4DCT registration, CFD, and optimal displacement data which collectively provide consistent estimate of the volumetric lung dynamics. The fusion method is validated by comparing the optimal displacement with the results obtained from the 4DCT registration.

Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H2

NASA Astrophysics Data System (ADS)

Yang, Benhui; Wang, X. H.; Stancil, P. C.; Bowman, J. M.; Balakrishnan, N.; Forrey, R. C.

2016-12-01

We report six-dimensional (6D) potential energy surface (PES) and rovibrational scattering calculations for the CN-H2 collision system. The PES was computed using the high-level ab initio spin-restricted coupled-cluster with single, double, and perturbative triple excitations-F12B method and fitted to an analytic function using an invariant polynomial method in 6D. Quantum close-coupling calculations are reported for rotational transitions in CN by H2 and D2 collisions in 6D as well as four-dimensional (4D) within a rigid rotor model for collision energies of 1.0-1500 cm-1. Comparisons with experimental data and previous 4D calculations are presented for CN rotational levels j1 = 4 and 11. For the first time, rovibrational quenching cross sections and rate coefficients of CN (v1 = 1,j1 = 0) in collisions with para- and ortho-H2 are also reported in full-dimension. Agreement for pure rotational transitions is found to be good, but no experimental data on rovibrational collisional quenching for CN-H2 are available. Applications of the current rotational and rovibrational rate coefficients in astrophysical modeling are briefly discussed.

A model selection approach for robust spatio-temporal analysis of dynamics in 4D fluorescence videomicroscopy.

PubMed

Bechar, Ikhlef; Trubuil, Alain

2006-01-01

We describe a novel automatic approach for vesicle trafficking analysis in 3D+T videomicroscopy. Tracking individually objects in time in 3D+T videomicroscopy is known to be a very tedious job and leads generally to unreliable results. So instead, our method proceeds by first identifying trafficking regions in the 3D volume and next analysing at them the vesicle trafficking. The latter is viewed as significant change in the fluorescence of a region in the image. We embed the problem in a model selection framework and we resolve it using dynamic programming. We applied the proposed approach to analyse the vesicle dynamics related to the trafficking of the RAB6A protein between the Golgi apparatus and ER cell compartments.

Buyanghuanwu Tang therapy for neonatal rats with hypoxic ischemic encephalopathy

PubMed Central

Liu, Xiyao; Min, Yue; Gu, Weiwang; Wang, Yujue; Tian, Yuguang

2015-01-01

Background: Neonatal hypoxic-ischemic encephalopathy (HIE) is a clinical syndrome manifested by neurological symptoms in the first days of life in term infants. Purpose: To investigate the therapy effect of Buyanghuanwu Tang (BYHWT), a decoction with 7 herbal ingredients, on neonatal rats with hypoxic ischemic encephalopathy (HIE) and its mechanism. Methods: 50 3-week male Sprague-Dawley rats were divided into normal control group, model group, BYHWT 1d group, BYHWT 3d group and BYHWT 7d group, 10 rats in each group. The HIE model of was established in later 4 groups. The later 3 groups were treated with BYHWT for 1, 3 and 7 days, respectively, and the normal control group and model group were treated with PBS. The Morris water maze test and dynamic 18F-FDG-PET/CT imaging were performed. The changes of hippocampal tissue observed by histopathologic examination, and the expressions of JNK1/JNK2 and TNF-α protein were observed western blotting. Results: Compared with model group, the impaired performance on distance and latency parameters was mitigated in BYHWT 1d group, BYHWT 3d group and BYHWT 7d group (P < 0.01), the FDG uptake was decreased in BYHWT 3d group and BYHWT 7d group, the apoptotic cells and inflammatory cells were significantly decreased in BYHWT 3d group and BYHWT 7d group, and the expressions of JNK1/JNK2 and TNF-α protein were significantly decreased in BYHWT 7d group (P < 0.05). Conclusion: BYHWT can delay the HIE onset and preserve the motor function, primarily by regulating inflammation, apoptosis and inhibition by mediating JNK signaling. PMID:26770451

A 3-D CFD Analysis of the Space Shuttle RSRM With Propellant Fins @ 1 sec. Burn-Back

NASA Technical Reports Server (NTRS)

Morstadt, Robert A.

2003-01-01

In this study 3-D Computational Fluid Dynamic (CFD) runs have been made for the Space Shuttle RSRM using 2 different grids and 4 different turbulent models, which were the Standard KE, the RNG KE, the Realizable KE, and the Reynolds stress model. The RSRM forward segment consists of 11 fins. By taking advantage of the forward fin symmetry only half of one fin along the axis had to be used in making the grid. This meant that the 3-D model consisted of a pie slice that encompassed 1/22nd of the motor circumference and went along the axis of the entire motor. The 3-D flow patterns in the forward fin region are of particular interest. Close inspection of these flow patterns indicate that 2 counter-rotating axial vortices emerge from each submerged solid propellant fin. Thus, the 3-D CFD analysis allows insight into complicated internal motor flow patterns that are not available from the simpler 2-D axi-symmetric studies. In addition, a comparison is made between the 3-D bore pressure drop and the 2-D axi-symmetric pressure drop.

Modern Quantum Field Theory II - Proceeeings of the International Colloquium

NASA Astrophysics Data System (ADS)

Das, S. R.; Mandal, G.; Mukhi, S.; Wadia, S. R.

1995-08-01

The Table of Contents for the book is as follows: * Foreword * 1. Black Holes and Quantum Gravity * Quantum Black Holes and the Problem of Time * Black Hole Entropy and the Semiclassical Approximation * Entropy and Information Loss in Two Dimensions * Strings on a Cone and Black Hole Entropy (Abstract) * Boundary Dynamics, Black Holes and Spacetime Fluctuations in Dilation Gravity (Abstract) * Pair Creation of Black Holes (Abstract) * A Brief View of 2-Dim. String Theory and Black Holes (Abstract) * 2. String Theory * Non-Abelian Duality in WZW Models * Operators and Correlation Functions in c ≤ 1 String Theory * New Symmetries in String Theory * A Look at the Discretized Superstring Using Random Matrices * The Nested BRST Structure of Wn-Symmetries * Landau-Ginzburg Model for a Critical Topological String (Abstract) * On the Geometry of Wn Gravity (Abstract) * O(d, d) Tranformations, Marginal Deformations and the Coset Construction in WZNW Models (Abstract) * Nonperturbative Effects and Multicritical Behaviour of c = 1 Matrix Model (Abstract) * Singular Limits and String Solutions (Abstract) * BV Algebra on the Moduli Spaces of Riemann Surfaces and String Field Theory (Abstract) * 3. Condensed Matter and Statistical Mechanics * Stochastic Dynamics in a Deposition-Evaporation Model on a Line * Models with Inverse-Square Interactions: Conjectured Dynamical Correlation Functions of the Calogero-Sutherland Model at Rational Couplings * Turbulence and Generic Scale Invariance * Singular Perturbation Approach to Phase Ordering Dynamics * Kinetics of Diffusion-Controlled and Ballistically-Controlled Reactions * Field Theory of a Frustrated Heisenberg Spin Chain * FQHE Physics in Relativistic Field Theories * Importance of Initial Conditions in Determining the Dynamical Class of Cellular Automata (Abstract) * Do Hard-Core Bosons Exhibit Quantum Hall Effect? (Abstract) * Hysteresis in Ferromagnets * 4. Fundamental Aspects of Quantum Mechanics and Quantum Field Theory * Finite Quantum Physics and Noncommutative Geometry * Higgs as Gauge Field and the Standard Model * Canonical Quantisation of an Off-Conformal Theory * Deterministic Quantum Mechanics in One Dimension * Spin-Statistics Relations for Topological Geons in 2+1 Quantum Gravity * Generalized Fock Spaces * Geometrical Expression for Short Distance Singularities in Field Theory * 5. Mathematics and Quantum Field Theory * Knot Invariants from Quantum Field Theories * Infinite Grassmannians and Moduli Spaces of G-Bundles * A Review of an Algebraic Geometry Approach to a Model Quantum Field Theory on a Curve (Abstract) * 6. Integrable Models * Spectral Representation of Correlation Functions in Two-Dimensional Quantum Field Theories * On Various Avatars of the Pasquier Algebra * Supersymmetric Integrable Field Theories and Eight Vertex Free Fermion Models (Abstract) * 7. Lattice Field Theory * From Kondo Model and Strong Coupling Lattice QCD to the Isgur-Wise Function * Effective Confinement from a Logarithmically Running Coupling (Abstract)

Review of Zero-D and 1-D Models of Blood Flow in the Cardiovascular System

PubMed Central

2011-01-01

Background Zero-dimensional (lumped parameter) and one dimensional models, based on simplified representations of the components of the cardiovascular system, can contribute strongly to our understanding of circulatory physiology. Zero-D models provide a concise way to evaluate the haemodynamic interactions among the cardiovascular organs, whilst one-D (distributed parameter) models add the facility to represent efficiently the effects of pulse wave transmission in the arterial network at greatly reduced computational expense compared to higher dimensional computational fluid dynamics studies. There is extensive literature on both types of models. Method and Results The purpose of this review article is to summarise published 0D and 1D models of the cardiovascular system, to explore their limitations and range of application, and to provide an indication of the physiological phenomena that can be included in these representations. The review on 0D models collects together in one place a description of the range of models that have been used to describe the various characteristics of cardiovascular response, together with the factors that influence it. Such models generally feature the major components of the system, such as the heart, the heart valves and the vasculature. The models are categorised in terms of the features of the system that they are able to represent, their complexity and range of application: representations of effects including pressure-dependent vessel properties, interaction between the heart chambers, neuro-regulation and auto-regulation are explored. The examination on 1D models covers various methods for the assembly, discretisation and solution of the governing equations, in conjunction with a report of the definition and treatment of boundary conditions. Increasingly, 0D and 1D models are used in multi-scale models, in which their primary role is to provide boundary conditions for sophisticate, and often patient-specific, 2D and 3D models, and this application is also addressed. As an example of 0D cardiovascular modelling, a small selection of simple models have been represented in the CellML mark-up language and uploaded to the CellML model repository http://models.cellml.org/. They are freely available to the research and education communities. Conclusion Each published cardiovascular model has merit for particular applications. This review categorises 0D and 1D models, highlights their advantages and disadvantages, and thus provides guidance on the selection of models to assist various cardiovascular modelling studies. It also identifies directions for further development, as well as current challenges in the wider use of these models including service to represent boundary conditions for local 3D models and translation to clinical application. PMID:21521508

Learning and dynamics in social systems. Comment on "Collective learning modeling based on the kinetic theory of active particles" by D. Burini et al.

NASA Astrophysics Data System (ADS)

Dolfin, Marina

2016-03-01

The interesting novelty of the paper by Burini et al. [1] is that the authors present a survey and a new approach of collective learning based on suitable development of methods of the kinetic theory [2] and theoretical tools of evolutionary game theory [3]. Methods of statistical dynamics and kinetic theory lead naturally to stochastic and collective dynamics. Indeed, the authors propose the use of games where the state of the interacting entities is delivered by probability distributions.

THREE-DIMENSIONAL MODELING OF THE DYNAMICS OF THERAPEUTIC ULTRASOUND CONTRAST AGENTS

PubMed Central

Hsiao, Chao-Tsung; Lu, Xiaozhen; Chahine, Georges

2010-01-01

A 3-D thick-shell contrast agent dynamics model was developed by coupling a finite volume Navier-Stokes solver and a potential boundary element method flow solver to simulate the dynamics of thick-shelled contrast agents subjected to pressure waves. The 3-D model was validated using a spherical thick-shell model validated by experimental observations. We then used this model to study shell break-up during nonspherical deformations resulting from multiple contrast agent interaction or the presence of a nearby solid wall. Our simulations indicate that the thick viscous shell resists the contrast agent from forming a re-entrant jet, as normally observed for an air bubble oscillating near a solid wall. Instead, the shell thickness varies significantly from location to location during the dynamics, and this could lead to shell break-up caused by local shell thinning and stretching. PMID:20950929

[Stimulation of D1-receptors improves passive avoidance learning of female rats during ovary cycle].

PubMed

Fedotova, Iu O; Sapronov, N S

2012-01-01

The involvement of D1-receptors in learning/memory processes during ovary cycle was assessed in the adult female rats. SKF-38393 (0,1 mg/kg, i.p.), D1-receptor agonist and SCH-23390 (0,1 mg/kg, i.p.), D1-receptor antagonist were injected chronically to adult female rats. Learning of these animals was assessed in different models: passive avoidance performance and Morris water maze. Chronic SKF-3839 administration to females resulted in the appearance of the passive avoidance performance in proestrous and estrous, as distinct from the control animals, but failed to change the dynamics of spatial learning in Morris water maze. Chronic SCH-23390 administration similarly impaired non-spatial and spatial learning in females during all phases of ovary cycle. The results of the study suggest modulating role of D1-receptors in learning/memory processes during ovary cycle in the adult female rats.

NF-{kappa}B p65 represses {beta}-catenin-activated transcription of cyclin D1

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

Hwang, Injoo; Choi, Yong Seok; Jeon, Mi-Ya

2010-12-03

Research highlights: {yields} Cyclin D1 transcription is directly activated by {beta}-catenin; however, {beta}-catenin-induced cyclin D1 transcription is reduced by NF-{kappa}B p65. {yields} Protein-protein interaction between NF-{kappa}B p65 and {beta}-catenin might be responsible for p65-mediated repression of cyclin D1. {yields} One of five putative binding sites, located further upstream of other sites, is the major {beta}-catenin binding site in the cyclin D1 promoter. {yields} NF-{kappa}B binding site in cyclin D1 is occupied not only by p65 but also by {beta}-catenin, which is dynamically regulated by the signal. -- Abstract: Signaling crosstalk between the {beta}-catenin and NF-{kappa}B pathways represents a functional network.more » To test whether the crosstalk also occurs on their common target genes, the cyclin D1 promoter was used as a model because it contains binding sites for both proteins. {beta}-catenin activated transcription from the cyclin D1 promoter, while co-expression of NF-{kappa}B p65 reduced {beta}-catenin-induced transcription. Chromatin immunoprecipitation revealed lithium chloride-induced binding of {beta}-catenin on one of the T-cell activating factor binding sites. More interestingly, {beta}-catenin binding was greatly reduced by NF-{kappa}B p65, possibly by the protein-protein interaction between the two proteins. Such a dynamic and complex binding of {beta}-catenin and NF-{kappa}B on promoters might contribute to the regulated expression of their target genes.« less

Assessing tropical rainforest growth traits: Data - Model fusion in the Congo basin and beyond

NASA Astrophysics Data System (ADS)

Pietsch, Stephan

2017-04-01

Virgin forest ecosystems resemble the key reference level for natural tree growth dynamics. The mosaic cycle concept describes such dynamics as local disequilibria driven by patch level succession cycles of breakdown, regeneration, juvenescence and old growth. These cycles, however, may involve different traits of light demanding and shade tolerant species assemblies. In this work a data model fusion concept will be introduced to assess the differences in growth dynamics of the mosaic cycle of the Western Congolian Lowland Rainforest ecosystem. Field data from 34 forest patches located in an ice age forest refuge, recently pinpointed to the ground and still devoid of direct human impact up to today - resemble the data base. A 3D error assessment procedure versus BGC model simulations for the 34 patches revealed two different growth dynamics, consistent with observed growth traits of pioneer and late succession species assemblies of the Western Congolian Lowland rainforest. An application of the same procedure to Central American Pacific rainforests confirms the strength of the 3D error field data model fusion concept to Central American Pacific rainforests confirms the strength of the 3D error field data model fusion concept to assess different growth traits of the mosaic cycle of natural forest dynamics.

A Deeper Look into Type 1 Diabetes – Imaging Immune Responses during Onset of Disease

PubMed Central

Christoffersson, Gustaf; von Herrath, Matthias G.

2016-01-01

Cytotoxic T lymphocytes execute the killing of insulin-producing beta cells during onset of type 1 diabetes mellitus (T1D). The research community has come far in dissecting the major events in the development of this disease, but still the trigger and high-resolved information of the immunological events leading up to beta cell loss are missing. During the past decades, intravital imaging of immune responses has led to significant scientific breakthroughs in diverse models of disease, including T1D. Dynamic imaging of immune cells at the pancreatic islets during T1D onset has been made possible through the development of both advanced microscopes, and animal models that allow long-term immobilization of the pancreas. The use of these modalities has revealed a milling microenvironment at the pancreatic islets during disease onset with a plethora of active players. Clues to answering the remaining questions in this disease may lie in intravital imaging, including how key immune cells traffic to and from the pancreas, and how cells interact at this target tissue. This review highlights and discusses recent studies, models, and techniques focused to understand the immune responses during T1D onset through intravital imaging. PMID:27574523

Subharmonic Oscillations and Chaos in Dynamic Atomic Force Microscopy

NASA Technical Reports Server (NTRS)

Cantrell, John H.; Cantrell, Sean A.

2015-01-01

The increasing use of dynamic atomic force microscopy (d-AFM) for nanoscale materials characterization calls for a deeper understanding of the cantilever dynamics influencing scan stability, predictability, and image quality. Model development is critical to such understanding. Renormalization of the equations governing d- AFM provides a simple interpretation of cantilever dynamics as a single spring and mass system with frequency dependent cantilever stiffness and damping parameters. The renormalized model is sufficiently robust to predict the experimentally observed splitting of the free-space cantilever resonance into multiple resonances upon cantilever-sample contact. Central to the model is the representation of the cantilever sample interaction force as a polynomial expansion with coefficients F(sub ij) (i,j = 0, 1, 2) that account for the effective interaction stiffness parameter, the cantilever-to-sample energy transfer, and the amplitude of cantilever oscillation. Application of the Melnikov method to the model equation is shown to predict a homoclinic bifurcation of the Smale horseshoe type leading to a cascade of period doublings with increasing drive displacement amplitude culminating in chaos and loss of image quality. The threshold value of the drive displacement amplitude necessary to initiate subharmonic generation depends on the acoustic drive frequency, the effective damping coefficient, and the nonlinearity of the cantilever-sample interaction force. For parameter values leading to displacement amplitudes below threshold for homoclinic bifurcation other bifurcation scenarios can occur, some of which lead to chaos.

Dynamic updating atlas for heart segmentation with a nonlinear field-based model.

PubMed

Cai, Ken; Yang, Rongqian; Yue, Hongwei; Li, Lihua; Ou, Shanxing; Liu, Feng

2017-09-01

Segmentation of cardiac computed tomography (CT) images is an effective method for assessing the dynamic function of the heart and lungs. In the atlas-based heart segmentation approach, the quality of segmentation usually relies upon atlas images, and the selection of those reference images is a key step. The optimal goal in this selection process is to have the reference images as close to the target image as possible. This study proposes an atlas dynamic update algorithm using a scheme of nonlinear deformation field. The proposed method is based on the features among double-source CT (DSCT) slices. The extraction of these features will form a base to construct an average model and the created reference atlas image is updated during the registration process. A nonlinear field-based model was used to effectively implement a 4D cardiac segmentation. The proposed segmentation framework was validated with 14 4D cardiac CT sequences. The algorithm achieved an acceptable accuracy (1.0-2.8 mm). Our proposed method that combines a nonlinear field-based model and dynamic updating atlas strategies can provide an effective and accurate way for whole heart segmentation. The success of the proposed method largely relies on the effective use of the prior knowledge of the atlas and the similarity explored among the to-be-segmented DSCT sequences. Copyright © 2016 John Wiley & Sons, Ltd.

3D General Circulation Model of the Middle Atmosphere of Jupiter

NASA Astrophysics Data System (ADS)

Zube, Nicholas Gerard; Zhang, Xi; Li, Cheng; Le, Tianhao

2017-10-01

The characteristics of Jupiter’s large-scale stratospheric circulation remain largely unknown. Detailed distributions of temperature and photochemical species have been provided by recent observations [1], but have not yet been accurately reproduced by middle atmosphere general circulation models (GCM). Jupiter’s stratosphere and upper troposphere are influenced by radiative forcing from solar insolation and infrared cooling from hydrogen and hydrocarbons, as well as waves propagating from the underlying troposphere [2]. The relative significance of radiative and mechanical forcing on stratospheric circulation is still being debated [3]. Here we present a 3D GCM of Jupiter’s atmosphere with a correlated-k radiative transfer scheme. The simulation results are compared with observations. We analyze the impact of model parameters on the stratospheric temperature distribution and dynamical features. Finally, we discuss future tracer transport and gravity wave parameterization schemes that may be able to accurately simulate the middle atmosphere dynamics of Jupiter and other giant planets.[1] Kunde et al. 2004, Science 305, 1582.[2] Zhang et al. 2013a, EGU General Assembly, EGU2013-5797-2.[3] Conrath 1990, Icarus, 83, 255-281.

Space shuttle propulsion estimation development verification, volume 1

NASA Technical Reports Server (NTRS)

Rogers, Robert M.

1989-01-01

The results of the Propulsion Estimation Development Verification are summarized. A computer program developed under a previous contract (NAS8-35324) was modified to include improved models for the Solid Rocket Booster (SRB) internal ballistics, the Space Shuttle Main Engine (SSME) power coefficient model, the vehicle dynamics using quaternions, and an improved Kalman filter algorithm based on the U-D factorized algorithm. As additional output, the estimated propulsion performances, for each device are computed with the associated 1-sigma bounds. The outputs of the estimation program are provided in graphical plots. An additional effort was expended to examine the use of the estimation approach to evaluate single engine test data. In addition to the propulsion estimation program PFILTER, a program was developed to produce a best estimate of trajectory (BET). The program LFILTER, also uses the U-D factorized algorithm form of the Kalman filter as in the propulsion estimation program PFILTER. The necessary definitions and equations explaining the Kalman filtering approach for the PFILTER program, the models used for this application for dynamics and measurements, program description, and program operation are presented.

In vivo kinematic analysis of the glenohumeral joint during dynamic full axial rotation and scapular plane full abduction in healthy shoulders.

PubMed

Kozono, Naoya; Okada, Takamitsu; Takeuchi, Naohide; Hamai, Satoshi; Higaki, Hidehiko; Ikebe, Satoru; Shimoto, Takeshi; Miake, Go; Nakanishi, Yoshitaka; Iwamoto, Yukihide

2017-07-01

The purpose of this study was to evaluate the kinematics of healthy shoulders during dynamic full axial rotation and scapular plane full abduction using three-dimensional (3D)-to-two-dimensional (2D) model-to-image registration techniques. Dynamic glenohumeral kinematics during axial rotation and scapular plane abduction were analysed in 10 healthy participants. Continuous radiographic images of axial rotation and scapular plane abduction were taken using a flat panel radiographic detector. The participants received a computed tomography scan to generate virtual digitally reconstructed radiographs. The density-based digitally reconstructed radiographs were then compared with the serial radiographic images acquired using image correlations. These 3D-to-2D model-to-image registration techniques determined the 3D positions and orientations of the humerus and scapula during dynamic full axial rotation and scapular plane full abduction. The humeral head centre translated an average of 2.5 ± 3.1 mm posteriorly, and 1.4 ± 1.0 mm superiorly in the early phase, then an average of 2.0 ± 0.8 mm inferiorly in the late phase during external rotation motion. The glenohumeral external rotation angle had a significant effect on the anterior/posterior (A/P) and superior/inferior (S/I) translation of the humeral head centre (both p < 0.05). 33.6 ± 15.6° of glenohumeral external rotation occurred during scapular plane abduction. The humeral head centre translated an average of 0.6 ± 0.9 mm superiorly in the early phase, then 1.7 ± 2.6 mm inferiorly in the late phase, and translated an average of 0.4 ± 0.5 mm medially in the early phase, then 1.6 ± 1.0 mm laterally in the late phase during scapular plane abduction. The humeral abduction angle had a significant effect on the S/I and lateral/medial (L/M) translation of the humeral head centre (both p < 0.05). This study investigated 3D translations of the humerus relative to the scapula: during scapular plane full abduction, the humerus rotated 33.6° externally relative to the scapula, and during external rotation motion in the adducted position, the humeral head centre translated an average of 2.5 mm posteriorly. Kinematic data will provide important insights into evaluating the kinematics of pathological shoulders. For clinical relevance, quantitative assessment of dynamic healthy shoulder kinematics might be a physiological indicator for the assessment of pathological shoulders.

Detection and Evaluation of Early Breast Cancer via Magnetic Resonance Imaging: Studies of Mouse Models and Clinical Implementation

DTIC Science & Technology

2007-03-01

Krausz 3 M.D., Marta Zamora1 B.Sc., Erica Markewicz1 B.Sc., Sean Foxley1 M.Sc., Xiaobing Fan1 Ph.D., Dianna Pang2 B.Sc., Brad Williams2 B.Sc., So...of prostate tumors in mice. NMR Biomed 2005; 18:285-292. 28. Szabo BK, Aspelin P, Wiberg MK, Bone B. Dynamic MR imaging of the breast. Analysis of...enhancement (E1, Epeak) and time to peak enhancement (Tpeak) were measured for each curve as performed by Szabo et al (24). The signal enhancement

Exploring the pullback attractors of a low-order quasigeostrophic ocean model subject to deterministic and random forcing

NASA Astrophysics Data System (ADS)

Ghil, M.; Pierini, S.; Chekroun, M.

2017-12-01

A low-order quasigeostrophic model [1] captures several key features of intrinsic low-frequency variability of the oceans' wind-driven circulation. This double-gyre model is used here as a prototype of an unstable and nonlinear dynamical system with time-dependent forcing to explore basic features of climate change in the presence of natural variability. The studies rely on the theoretical framework of nonautonomous dynamical systems and of their pullback attractors (PBAs), namely the time-dependent invariant sets that attract all trajectories initialized in the remote past [2,3]. Ensemble simulations help us explore these PBAs. The chaotic PBAs of the periodically forced model [4] are found to be cyclo-stationary and cyclo-ergodic. Two parameters are then introduced to analyze the topological structure of the PBAs as a function of the forcing period; their joint use allows one to identify four distinct forms of sensitivity to initial state that correspond to distinct types of system behavior. The model's response to periodic forcing turns out to be, in most cases, very sensitive to the initial state. The system is then forced by a synthetic aperiodic forcing [5]. The existence of a global PBA is rigorously demonstrated. We then assess the convergence of trajectories to this PBA by computing the probability density function (PDF) of trajectory localization in the model's phase space. A sensitivity analysis with respect to forcing amplitude shows that the global PBA experiences large modifications if the underlying autonomous system is dominated by small-amplitude limit cycles, while the changes are less dramatic in a regime characterized by large-amplitude relaxation oscillations. The dependence of the attracting sets on the choice of the ensemble of initial states is analyzed in detail. The extension to random dynamical systems is described and connected to the model's autonomous and periodically forced behavior. [1] Pierini, S., 2011. J. Phys. Oceanogr., 41, 1585-1604. [2] Ghil, M., M. D. Chekroun, and E. Simonnet, 2008. Physica D, 237, 2111-2126. [3] Chekroun, M. D., E. Simonnet, and M. Ghil, 2011. Physica D, 240, 1685-1700. [4] Pierini, S., 2014. J. Phys. Oceanogr., 44, 3245-3254. [5] Pierini, S., M. Ghil and M. D. Chekroun, 2016. J. Climate, 29, 4185-4202.

Cumulative River Dynamic Assessment using Topo-Hydrographical High Definition Surveying in the Danube River area - Km 347-Km344

NASA Astrophysics Data System (ADS)

Nichersu, Iulian; Mierla, Marian; Trifanov, Cristian

2013-04-01

Cumulative River Dynamic Assessment using Topo-Hydrographical High Definition Surveying in the Danube River area - Km 347-Km344 Iulian NICHERSU, Cristian TRIFANOV, Marian MIERLA The purpose of this paper is to depict and illustrate the benefits of Topo-Hydrographical High Definition Surveying (THHDS), also known as 3D multi-beam scanning, on a topo-hydrological survey application in Danube Valley. This research investigates the evolution of Danube river dynamics. We start with cross-sections made in 2002, 2007 and 2010 in this area and we coupled with 2012 THHDS. 3D multi-beam scanning method of data acquisition improve the spatial hydrological model and offers better dynamics assessment for future studies, considering that this area is carried out dredging works to improve navigation conditions - THHDS technique true modeling capabilities have applications in hydrotechnical works. Dynamics stands out on all 3 axes and cartographic documents have used both the 1930, 1950, and orthophoto images taken during flight to obtain the 3D model of the floodplain through LIDAR method, in 2007.

Born-Oppenheimer and Renner-Teller Quantum Dynamics of CH(X(2)Π) + D((2)S) Reactions on Three CHD Potential Surfaces.

PubMed

Gamallo, Pablo; Akpinar, Sinan; Defazio, Paolo; Petrongolo, Carlo

2015-11-19

The quantum dynamics of three CH(X(2)Π) + D((2)S) reactions is studied by means of the coupled-channel time-dependent real-wavepacket (WP) and flux methods at collision energy Ecol ≤ 0.6 eV and on three potential energy surfaces (PESs): the Born-Oppenheimer (BO) ground PES X̃(3)A″ and the excited ones ã(1)A' and b̃(1)A″, coupled by nonadiabatic (NA) Renner-Teller (RT) effects. This three-state model is suitable for obtaining initial-state-resolved observables, is based on a complete analysis of the correlation diagram of the lowest electronic states of the CHD intermediate and of their NA interactions, and neglects the smaller coupling effects due to the asymptotic electronic angular momenta that become important in state-to-state dynamics. WPs are propagated on each PES at total angular momentum values J ≤ 70, with CH in the two lowest vibrational states v0 and in the ground rotational state j0 = 1. Reaction probabilities are obtained for three possible final products (f): (dP) CH decay and C((3)P) + HD(X(1)Σ(+)) formation that occurs on the uncoupled ground PES, (dD) CH decay and C((1)D) + HD(X(1)Σ(+)) formation that depends on the RT-coupled singlet species, and (ex) exchange to CD(X(2)Π) + H((2)S) available adiabatically from the X̃(3)A″ PES and nonadiabatically from ã(1)A' and b̃(1)A″. Observable cross sections σf,v0j0 and rate constants kf,v0j0 in the temperature range T = 100-2000 K are obtained for (dP), (dD), and (ex) channels. Comparing BO with RT probabilities, we show that NA effects are important at high J values for the (ex) channel at v0 = 1. Real time mechanisms on the three PESs show that RT couplings are opened after some time and clearly point out the formation of the product channels. Both cross sections and rate constants present the same sequence, for example σex,11 > σdP,01 ∼ σex,01 > σdP,11 ≫ σdD,11 ≫ σdD,01, and the CH vibrational excitation enhances the total removal CH+D reactivity by a factor of ∼1.7, mainly due to the increase of the (ex) channel contribution from ∼47% at v0 = 0 to ∼76% at v0 = 1. This fact implies a considerable vibrational enhancement of combustion processes at high temperature. In agreement with the probability results, the ã(1)A'/b̃(1)A″ RT coupling increases both σex,11 and kex,11 up to ∼30%. Moreover, including the three PESs in the dynamics simulation of CH+D increase by far the (ex)/(dP) branching ratio with respect to the CH + H' reaction. Thus, at room temperature, kdP,01 changes from 10.8 × 10(-11) to 3.4 × 10(-11) cm(3) s(-1) substituting H atom by D.

1D-3D coupling for hydraulic system transient simulations

NASA Astrophysics Data System (ADS)

Wang, Chao; Nilsson, Håkan; Yang, Jiandong; Petit, Olivier

2017-01-01

This work describes a coupling between the 1D method of characteristics (MOC) and the 3D finite volume method of computational fluid dynamics (CFD). The coupling method is applied to compressible flow in hydraulic systems. The MOC code is implemented as a set of boundary conditions in the OpenFOAM open source CFD software. The coupling is realized by two linear equations originating from the characteristics equation and the Riemann constant equation, respectively. The coupling method is validated using three simple water hammer cases and several coupling configurations. The accuracy and robustness are investigated with respect to the mesh size ratio across the interface, and 3D flow features close to the interface. The method is finally applied to the transient flow caused by the closing and opening of a knife valve (gate) in a pipe, where the flow is driven by the difference in free surface elevation between two tanks. A small region surrounding the moving gate is resolved by CFD, using a dynamic mesh library, while the rest of the system is modeled by MOC. Minor losses are included in the 1D region, corresponding to the contraction of the flow from the upstream tank into the pipe, a separate stationary flow regulation valve, and a pipe bend. The results are validated with experimental data. A 1D solution is provided for comparison, using the static gate characteristics obtained from steady-state CFD simulations.

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

Comparison of precise orbit determination methods of zero-difference kinematic, dynamic and reduced-dynamic of GRACE-A satellite using SHORDE software

NASA Astrophysics Data System (ADS)

Li, Kai; Zhou, Xuhua; Guo, Nannan; Zhao, Gang; Xu, Kexin; Lei, Weiwei

2017-09-01

Zero-difference kinematic, dynamic and reduced-dynamic precise orbit determination (POD) are three methods to obtain the precise orbits of Low Earth Orbit satellites (LEOs) by using the on-board GPS observations. Comparing the differences between those methods have great significance to establish the mathematical model and is usefull for us to select a suitable method to determine the orbit of the satellite. Based on the zero-difference GPS carrier-phase measurements, Shanghai Astronomical Observatory (SHAO) has improved the early version of SHORDE and then developed it as an integrated software system, which can perform the POD of LEOs by using the above three methods. In order to introduce the function of the software, we take the Gravity Recovery And Climate Experiment (GRACE) on-board GPS observations in January 2008 as example, then we compute the corresponding orbits of GRACE by using the SHORDE software. In order to evaluate the accuracy, we compare the orbits with the precise orbits provided by Jet Propulsion Laboratory (JPL). The results show that: (1) If we use the dynamic POD method, and the force models are used to represent the non-conservative forces, the average accuracy of the GRACE orbit is 2.40cm, 3.91cm, 2.34cm and 5.17cm in radial (R), along-track (T), cross-track (N) and 3D directions respectively; If we use the accelerometer observation instead of non-conservative perturbation model, the average accuracy of the orbit is 1.82cm, 2.51cm, 3.48cm and 4.68cm in R, T, N and 3D directions respectively. The result shows that if we use accelerometer observation instead of the non-conservative perturbation model, the accuracy of orbit is better. (2) When we use the reduced-dynamic POD method to get the orbits, the average accuracy of the orbit is 0.80cm, 1.36cm, 2.38cm and 2.87cm in R, T, N and 3D directions respectively. This method is carried out by setting up the pseudo-stochastic pulses to absorb the errors of atmospheric drag and other perturbations. (3) If we use the kinematic POD method, the accuracy of the GRACE orbit is 2.92cm, 2.48cm, 2.76cm and 4.75cm in R, T, N and 3D directions respectively. In conclusion, it can be seen that the POD of GRACE satellite is practicable by using different strategies and methods. The orbit solution is well and stable, they all can obtain the GRACE orbits with centimeter-level precision.

Dislocation Onset and Glide in Carbon Nanotubes under Torsion

NASA Astrophysics Data System (ADS)

Dumitrica, Traian; Zhang, Dong-Bo; James, Richard

2009-03-01

The torsional plastic response of carbon nanotubes is comprehensively described in the objective molecular dynamics framework [1-3]. It is shown that an (n,m) tube is prone to slip along a nearly-axial helical path, which introduces a distinct (+1,-1) change in the wrapping index. The low energy realization occurs without loss of mass, via nucleation of a 5-7-7-5 dislocation dipole, followed by a nearly-axial glide of the 5-7 dislocation. The onset of plasticity depends not only on chirality but also on handedness. For a given handedness of the applied twist, chiral tubes of opposed handedness are most susceptible to yield. A right-handed applied twist on an armchair (zig-zag) tube leads to a right- (left-) handed tube. [4pt] [1] T. Dumitrica and R.D. James, Objective Molecular Dynamics, Journal of the Mechanics and Physics of Solids 55, 2206 (2007). [0pt] [2] D.-B. Zhang, M. Hua, and T. Dumitrica, Stability of Polycrystalline and Wurtzite Si Nanowires via Symmetry-Adapted Tight-Binding Objective Molecular Dynamics, Journal of Chemical Physics 128, 084104 (2008). [0pt] [3] D.-B. Zhang and T. Dumitrica, Elasticity of Ideal Single-Walled Carbon Nanotubes via Symmetry-Adapted Tight-Binding Objective Modeling, Applied Physics Letters 93, 031919 (2008).

Quantifying the added value of convection-permitting climate simulations in complex terrain: a systematic evaluation of WRF over the Himalayas

NASA Astrophysics Data System (ADS)

Karki, Ramchandra; Hasson, Shabeh ul; Gerlitz, Lars; Schickhoff, Udo; Scholten, Thomas; Böhner, Jürgen

2017-07-01

Mesoscale dynamical refinements of global climate models or atmospheric reanalysis have shown their potential to resolve intricate atmospheric processes, their land surface interactions, and subsequently, realistic distribution of climatic fields in complex terrains. Given that such potential is yet to be explored within the central Himalayan region of Nepal, we investigate the skill of the Weather Research and Forecasting (WRF) model with different spatial resolutions in reproducing the spatial, seasonal, and diurnal characteristics of the near-surface air temperature and precipitation as well as the spatial shifts in the diurnal monsoonal precipitation peak over the Khumbu (Everest), Rolwaling, and adjacent southern areas. Therefore, the ERA-Interim (0.75°) reanalysis has been dynamically refined to 25, 5, and 1 km (D1, D2, and D3) for one complete hydrological year (October 2014-September 2015), using the one-way nested WRF model run with mild nudging and parameterized convection for the outer but explicitly resolved convection for the inner domains. Our results suggest that D3 realistically reproduces the monsoonal precipitation, as compared to its underestimation by D1 but overestimation by D2. All three resolutions, however, overestimate precipitation from the westerly disturbances, owing to simulating anomalously higher intensity of few intermittent events. Temperatures are generally reproduced well by all resolutions; however, winter and pre-monsoon seasons feature a high cold bias for high elevations while lower elevations show a simultaneous warm bias. Unlike higher resolutions, D1 fails to realistically reproduce the regional-scale nocturnal monsoonal peak precipitation observed in the Himalayan foothills and its diurnal shift towards high elevations, whereas D2 resolves these characteristics but exhibits a limited skill in reproducing such a peak on the river valley scale due to the limited representation of the narrow valleys at 5 km resolution. Nonetheless, featuring a substantial skill over D1 and D2, D3 simulates almost realistic shapes of the seasonal and diurnal precipitation and the peak timings even on valley scales. These findings clearly suggest an added value of the convective-scale resolutions in realistically resolving the topoclimates over the central Himalayas, which in turn allows simulating their interactions with the synoptic-scale weather systems prevailing over high Asia.

Measurement of Size-dependent Dynamic Shape Factors of Quartz Particles in Two Flow Regimes

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

Alexander, Jennifer M.; Bell, David M.; Imre, D.

2016-08-02

Understanding and modeling the behavior of quartz dust particles, commonly found in the atmosphere, requires knowledge of many relevant particles properties, including particle shape. This study uses a single particle mass spectrometer, a differential mobility analyzer, and an aerosol particle mass analyzer to measure quartz aerosol particles mobility, aerodynamic, and volume equivalent diameters, mass, composition, effective density, and dynamic shape factor as a function of particle size, in both the free molecular and transition flow regimes. The results clearly demonstrate that dynamic shape factors can vary significantly as a function of particle size. For the quartz samples studied here, themore » dynamic shape factors increase with size, indicating that larger particles are significantly more aspherical than smaller particles. In addition, dynamic shape factors measured in the free-molecular (χv) and transition (χt) flow regimes can be significantly different, and these differences vary with the size of the quartz particles. For quartz, χv of small (d < 200 nm) particles is 1.25, while χv of larger particles (d ~ 440 nm) is 1.6, with a continuously increasing trend with particle size. In contrast χt, of small particles starts at 1.1 increasing slowly to 1.34 for 550 nm diameter particles. The multidimensional particle characterization approach used here goes beyond determination of average properties for each size, to provide additional information about how the particle dynamic shape factor may vary even for particles with the same mass and volume equivalent diameter.« less

Dynamical Cognitive Models of Social Issues in Russia

NASA Astrophysics Data System (ADS)

Mitina, Olga; Abraham, Fred; Petrenko, Victor

We examine and model dynamics in three areas of social cognition: (1) political transformations within Russia, (2) evaluation of political trends in other countries by Russians, and (3) evaluation of Russian stereotypes concerning women. We try to represent consciousness as vectorfields and trajectories in a cognitive state space. We use psychosemantic techniques that allow definition of the state space and the systematic construction of these vectorfields and trajectories and their portrait from research data. Then we construct models to fit them, using multiple regression methods to obtain linear differential equations. These dynamical models of social cognition fit the data quite well. (1) The political transformations were modeled by a spiral repellor in a two-dimensional space of a democratic-totalitarian factor and social depression-optimism factor. (2) The evaluation of alien political trends included a flow away from a saddle toward more stable and moderate political regimes in a 2D space, of democratic-totalitarian and unstable-stable cognitive dimensions. (3) The gender study showed expectations (attractors) for more liberated, emancipated roles for women in the future.

Phytoplankton absorption predicts patterns in primary productivity in Australian coastal shelf waters

NASA Astrophysics Data System (ADS)

Robinson, C. M.; Cherukuru, N.; Hardman-Mountford, N. J.; Everett, J. D.; McLaughlin, M. J.; Davies, K. P.; Van Dongen-Vogels, V.; Ralph, P. J.; Doblin, M. A.

2017-06-01

The phytoplankton absorption coefficient (aPHY) has been suggested as a suitable alternate first order predictor of net primary productivity (NPP). We compiled a dataset of surface bio-optical properties and phytoplankton NPP measurements in coastal waters around Australia to examine the utility of an in-situ absorption model to estimate NPP. The magnitude of surface NPP (0.20-19.3 mmol C m-3 d-1) across sites was largely driven by phytoplankton biomass, with higher rates being attributed to the microplankton (>20 μm) size class. The phytoplankton absorption coefficient aPHY for PAR (photosynthetically active radiation; āPHY)) ranged from 0.003 to 0.073 m-1, influenced by changes in phytoplankton community composition, physiology and environmental conditions. The aPHY coefficient also reflected changes in NPP and the absorption model-derived NPP could explain 73% of the variability in measured surface NPP (n = 41; RMSE = 2.49). The absorption model was applied to two contrasting coastal locations to examine NPP dynamics: a high chlorophyll-high variation (HCHV; Port Hacking National Reference Station) and moderate chlorophyll-low variation (MCLV; Yongala National Reference Station) location in eastern Australia using the GIOP-DC satellite aPHY product. Mean daily NPP rates between 2003 and 2015 were higher at the HCHV site (1.71 ± 0.03 mmol C m-3 d-1) with the annual maximum NPP occurring during the austral winter. In contrast, the MCLV site annual NPP peak occurred during the austral wet season and had lower mean daily NPP (1.43 ± 0.03 mmol C m-3 d-1) across the time-series. An absorption-based model to estimate NPP is a promising approach for exploring the spatio-temporal dynamics in phytoplankton NPP around the Australian continental shelf.

Simulating Scenario Floods for Hazard Assessment on the Lower Bicol Floodplain, the Philippines

NASA Astrophysics Data System (ADS)

Usamah, Muhibuddin Bin; Alkema, Dinand

This paper describes the first results from a study to the behavior of floods in the lower Bicol area, the Philippines. A 1D2D dynamic hydraulic model was applied to simulate a set of scenario floods through the complex topography of the city Naga and surrounding area. The simulation results are integrated into a multi-parameter hazard zonation for the five scenario floods.

Nonlinear Inversion for Dynamic Rupture Parameters from the 2004 Mw6.0 Parkfield Earthquake

NASA Astrophysics Data System (ADS)

Jimenez, R. M.; Olsen, K. B.

2007-12-01

The Parkfield section of the San Andreas Fault has produced repeated moderate-size earthquakes at fairly regular intervals and is therefore an important target for investigations of rupture initiation, propagation and arrest, which could eventually lead to clues on earthquake prediction. The most recent member of the Parkfield series of earthquakes, the 2004 Mw6.0 event, produced a considerable amount of high-resolution strong motion data, and provides an ideal test bed for analysis of the dynamic rupture propagation. Here, we use a systematic nonlinear direct-search method to invert strong-ground motion data (less than 1 Hz) at 37 stations to obtain models of the slip weakening distance and spatially-varying stress drop (8 by 4 subfaults) on the (vertical) causative segment of the San Andreas fault (40 km long by 15 km wide), along with spatial-temporal coseismic slip distributions. The rupture and wave propagation modeling is performed by a three-dimensional finite-difference method with a slip- weakening friction law and the stress-glut dynamic-rupture formulation (Andrews, 1999), and the inversion is carried out by a neighborhood algorithm (Sambridge, 1999), minimizing the least-squares misfit between the calculated and observed seismograms. The dynamic rupture is nucleated artificially by lowering the yield stress in a 3 km by 3 km patch centered at the location of the hypocenter estimated from strong motion data. Outside the nucleation patch the yield stress is kept constant (5-10 MPa), and we constrain the slip-weakening distance to values less than 1 m. We compare the inversion results for two different velocity models: (1) a 3-D model based on the P-wave velocity structure by Thurber (2006), with S-wave and density relations based on Brocher (2005), and (2) a combination of two different 1-D layered velocity structures on either side of the fault, as proposed by Liu et al. (2006). Due to the non-uniqueness of the problem, the inversion provides an ensemble of equally valid rupture models that produce synthetics with comparable fit to the observed strong motion data. Our preliminary results with the smallest misfits, out of about 3000 tested rupture models, suggest an average slip-weakening distance of 19-81 cm and an average stress drop across the fault of 6.7 - 8.4 MPa. Compared to the kinematic inversion results by Liu et al. (2006) our models with the smallest misfits produce a larger maximum slip (up to about 81 cm) and smaller rupture area, but similar rupture duration (5-7s). The inversions carried out for the layered models tend to produce smaller misfit between data and synthetics as compared to the results using the 3D structure. This suggests that our 3D structure needs improvement, including the Vs-Vp and density-Vp relation. We expect further decrease in the misfit values by increasing the number of tested rupture models.

On the Global Regularity of a Helical-Decimated Version of the 3D Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Biferale, Luca; Titi, Edriss S.

2013-06-01

We study the global regularity, for all time and all initial data in H 1/2, of a recently introduced decimated version of the incompressible 3D Navier-Stokes (dNS) equations. The model is based on a projection of the dynamical evolution of Navier-Stokes (NS) equations into the subspace where helicity (the L 2-scalar product of velocity and vorticity) is sign-definite. The presence of a second (beside energy) sign-definite inviscid conserved quadratic quantity, which is equivalent to the H 1/2-Sobolev norm, allows us to demonstrate global existence and uniqueness, of space-periodic solutions, together with continuity with respect to the initial conditions, for this decimated 3D model. This is achieved thanks to the establishment of two new estimates, for this 3D model, which show that the H 1/2 and the time average of the square of the H 3/2 norms of the velocity field remain finite. Such two additional bounds are known, in the spirit of the work of H. Fujita and T. Kato (Arch. Ration. Mech. Anal. 16:269-315, 1964; Rend. Semin. Mat. Univ. Padova 32:243-260, 1962), to be sufficient for showing well-posedness for the 3D NS equations. Furthermore, they are directly linked to the helicity evolution for the dNS model, and therefore with a clear physical meaning and consequences.

Using 3D infrared imaging to calibrate and refine computational fluid dynamic modeling for large computer and data centers

NASA Astrophysics Data System (ADS)

Stockton, Gregory R.

2011-05-01

Over the last 10 years, very large government, military, and commercial computer and data center operators have spent millions of dollars trying to optimally cool data centers as each rack has begun to consume as much as 10 times more power than just a few years ago. In fact, the maximum amount of data computation in a computer center is becoming limited by the amount of available power, space and cooling capacity at some data centers. Tens of millions of dollars and megawatts of power are being annually spent to keep data centers cool. The cooling and air flows dynamically change away from any predicted 3-D computational fluid dynamic modeling during construction and as time goes by, and the efficiency and effectiveness of the actual cooling rapidly departs even farther from predicted models. By using 3-D infrared (IR) thermal mapping and other techniques to calibrate and refine the computational fluid dynamic modeling and make appropriate corrections and repairs, the required power for data centers can be dramatically reduced which reduces costs and also improves reliability.

SCEC Earthquake System Science Using High Performance Computing

NASA Astrophysics Data System (ADS)

Maechling, P. J.; Jordan, T. H.; Archuleta, R.; Beroza, G.; Bielak, J.; Chen, P.; Cui, Y.; Day, S.; Deelman, E.; Graves, R. W.; Minster, J. B.; Olsen, K. B.

2008-12-01

The SCEC Community Modeling Environment (SCEC/CME) collaboration performs basic scientific research using high performance computing with the goal of developing a predictive understanding of earthquake processes and seismic hazards in California. SCEC/CME research areas including dynamic rupture modeling, wave propagation modeling, probabilistic seismic hazard analysis (PSHA), and full 3D tomography. SCEC/CME computational capabilities are organized around the development and application of robust, re- usable, well-validated simulation systems we call computational platforms. The SCEC earthquake system science research program includes a wide range of numerical modeling efforts and we continue to extend our numerical modeling codes to include more realistic physics and to run at higher and higher resolution. During this year, the SCEC/USGS OpenSHA PSHA computational platform was used to calculate PSHA hazard curves and hazard maps using the new UCERF2.0 ERF and new 2008 attenuation relationships. Three SCEC/CME modeling groups ran 1Hz ShakeOut simulations using different codes and computer systems and carefully compared the results. The DynaShake Platform was used to calculate several dynamic rupture-based source descriptions equivalent in magnitude and final surface slip to the ShakeOut 1.2 kinematic source description. A SCEC/CME modeler produced 10Hz synthetic seismograms for the ShakeOut 1.2 scenario rupture by combining 1Hz deterministic simulation results with 10Hz stochastic seismograms. SCEC/CME modelers ran an ensemble of seven ShakeOut-D simulations to investigate the variability of ground motions produced by dynamic rupture-based source descriptions. The CyberShake Platform was used to calculate more than 15 new probabilistic seismic hazard analysis (PSHA) hazard curves using full 3D waveform modeling and the new UCERF2.0 ERF. The SCEC/CME group has also produced significant computer science results this year. Large-scale SCEC/CME high performance codes were run on NSF TeraGrid sites including simulations that use the full PSC Big Ben supercomputer (4096 cores) and simulations that ran on more than 10K cores at TACC Ranger. The SCEC/CME group used scientific workflow tools and grid-computing to run more than 1.5 million jobs at NCSA for the CyberShake project. Visualizations produced by a SCEC/CME researcher of the 10Hz ShakeOut 1.2 scenario simulation data were used by USGS in ShakeOut publications and public outreach efforts. OpenSHA was ported onto an NSF supercomputer and was used to produce very high resolution hazard PSHA maps that contained more than 1.6 million hazard curves.

Probing ligand binding modes of Mycobacterium tuberculosis MurC ligase by molecular modeling, dynamics simulation and docking.

PubMed

Anuradha, C M; Mulakayala, Chaitanya; Babajan, Banaganapalli; Naveen, M; Rajasekhar, Chikati; Kumar, Chitta Suresh

2010-01-01

Multi drug resistance capacity for Mycobacterium tuberculosis (MDR-Mtb) demands the profound need for developing new anti-tuberculosis drugs. The present work is on Mtb-MurC ligase, which is an enzyme involved in biosynthesis of peptidoglycan, a component of Mtb cell wall. In this paper the 3-D structure of Mtb-MurC has been constructed using the templates 1GQQ and 1P31. Structural refinement and energy minimization of the predicted Mtb-MurC ligase model has been carried out by molecular dynamics. The streochemical check failures in the energy minimized model have been evaluated through Procheck, Whatif ProSA, and Verify 3D. Further torsion angles for the side chains of amino acid residues of the developed model were determined using Predictor. Docking analysis of Mtb-MurC model with ligands and natural substrates enabled us to identify specific residues viz. Gly125, Lys126, Arg331, and Arg332, within the Mtb-MurC binding pocket to play an important role in ligand and substrate binding affinity and selectivity. The availability of Mtb-MurC ligase built model, together with insights gained from docking analysis will promote the rational design of potent and selective Mtb-MurC ligase inhibitors as antituberculosis therapeutics.

Adjoint Method and Predictive Control for 1-D Flow in NASA Ames 11-Foot Transonic Wind Tunnel

NASA Technical Reports Server (NTRS)

Nguyen, Nhan; Ardema, Mark

2006-01-01

This paper describes a modeling method and a new optimal control approach to investigate a Mach number control problem for the NASA Ames 11-Foot Transonic Wind Tunnel. The flow in the wind tunnel is modeled by the 1-D unsteady Euler equations whose boundary conditions prescribe a controlling action by a compressor. The boundary control inputs to the compressor are in turn controlled by a drive motor system and an inlet guide vane system whose dynamics are modeled by ordinary differential equations. The resulting Euler equations are thus coupled to the ordinary differential equations via the boundary conditions. Optimality conditions are established by an adjoint method and are used to develop a model predictive linear-quadratic optimal control for regulating the Mach number due to a test model disturbance during a continuous pitch

Revisiting the Al/Al 2O 3 Interface: Coherent Interfaces and Misfit Accommodation

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

Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.

We report the coherent and semi-coherent Al/α-Al 2O 3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions atmore » the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al 2O 3 composite heterostructures.« less

Revisiting the Al/Al 2O 3 Interface: Coherent Interfaces and Misfit Accommodation

DOE PAGES

Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.; ...

2014-03-27

We report the coherent and semi-coherent Al/α-Al 2O 3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions atmore » the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al 2O 3 composite heterostructures.« less

The 1D Richards' equation in two layered soils: a Filippov approach to treat discontinuities

NASA Astrophysics Data System (ADS)

Berardi, Marco; Difonzo, Fabio; Vurro, Michele; Lopez, Luciano

2018-05-01

The infiltration process into the soil is generally modeled by the Richards' partial differential equation (PDE). In this paper a new approach for modeling the infiltration process through the interface of two different soils is proposed, where the interface is seen as a discontinuity surface defined by suitable state variables. Thus, the original 1D Richards' PDE, enriched by a particular choice of the boundary conditions, is first approximated by means of a time semidiscretization, that is by means of the transversal method of lines (TMOL). In such a way a sequence of discontinuous initial value problems, described by a sequence of second order differential systems in the space variable, is derived. Then, Filippov theory on discontinuous dynamical systems may be applied in order to study the relevant dynamics of the problem. The numerical integration of the semidiscretized differential system will be performed by using a one-step method, which employs an event driven procedure to locate the discontinuity surface and to adequately change the vector field.

Modeling and molecular dynamics simulations of the V33 variant of the integrin subunit β3: Structural comparison with the L33 (HPA-1a) and P33 (HPA-1b) variants.

PubMed

Jallu, Vincent; Poulain, Pierre; Fuchs, Patrick F J; Kaplan, Cecile; de Brevern, Alexandre G

2014-10-01

The human platelet alloantigen (HPA)-1 system, the first cause of alloimmune thrombocytopenia in Caucasians, results from leucine-to-proline substitution (alleles 1a and 1b) of residue 33 in β3 subunit of the integrin αIIbβ3. A third variant with a valine (V33) has been described. Although leucine and valine share similar physicochemical properties, sera containing alloantibodies to the HPA-1a antigen variably reacted with V33-β3, suggesting structural alterations of β3. To analyze the effect of the L33V transition, molecular dynamics simulations were performed on a 3D structural model of the V33 form of the whole β3 extracellular domain (690 residues). Dynamics of the PSI (carrying residue 33), I-EGF-1, and I-EGF-2 domains of β3 were compared to previously obtained dynamics of HPA-1a structure and HPA-1b structural model using classical and innovative developments (a structural alphabet). Clustering approach and local structure analysis showed that L33-β3 and V33-β3 mostly share common structures co-existing in different dynamic equilibria. The L33V substitution mainly displaces the equilibrium between common structures. These observations can explain the variable reactivity of anti-HPA-1a alloantibodies suggesting that molecular dynamic plays a key role in the binding of these alloantibodies. Unlike the L33P substitution, the L33V transition would not affect the structure flexibility of the β3 knee, and consequently the functions of αIIbβ3. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

Modeling Molecules

NASA Technical Reports Server (NTRS)

2000-01-01

The molecule modeling method known as Multibody Order (N) Dynamics, or MBO(N)D, was developed by Moldyn, Inc. at Goddard Space Flight Center through funding provided by the SBIR program. The software can model the dynamics of molecules through technology which stimulates low-frequency molecular motions and properties, such as movements among a molecule's constituent parts. With MBO(N)D, a molecule is substructured into a set of interconnected rigid and flexible bodies. These bodies replace the computation burden of mapping individual atoms. Moldyn's technology cuts computation time while increasing accuracy. The MBO(N)D technology is available as Insight II 97.0 from Molecular Simulations, Inc. Currently the technology is used to account for forces on spacecraft parts and to perform molecular analyses for pharmaceutical purposes. It permits the solution of molecular dynamics problems on a moderate workstation, as opposed to on a supercomputer.

Molecular Dynamics Simulation of Rap1 Myb-type domain in Saccharomyces cerevisiae

PubMed Central

Mukherjee, Koel; Pandey, Dev Mani; Vidyarthi, Ambarish Saran

2012-01-01

Telomere is a nucleoprotein complex that plays important role in stability and their maintenance and consists of random repeats of species specific motifs. In budding Saccharomyces cerevisiae, Repressor Activator Protein 1 (Rap1) is a sequence specific protein that involved in transcriptional regulation. Rap1 consist of three active domains like N-terminal BRCT-domain, DNA-binding domain and C-terminal RCT-domain. In this study the unknown 3D structure of Myb-type domain (having 61 residues) within DNAbinding domain was modeled by Modeller7, and verified using different online bioinformatics tools (ProCheck, WhatIf, Verify3D). Dynamics of Myb-type domain of Rap1was carried out through simulation studies using GROMACS software. Time dependent interactions among the molecules were analyzed by Root Mean Square Deviation (RMSD), Radius of Gyration (Rg) and Root Mean Square Fluctuation (RMSF) plots. Motional properties in reduced dimension were also performed by Principal Component Analysis (PCA). Result indicated that Rap1 interacts with DNA major groove through its Helix Turn Helix motifs. Helix 3 was rigid, less amount of fluctuation was found as it interacts with DNA major groove. Helix2 and N-terminal having considerable fluctuation in the time scale. PMID:23144544

Molecular Dynamics Simulation of Rap1 Myb-type domain in Saccharomyces cerevisiae.

PubMed

Mukherjee, Koel; Pandey, Dev Mani; Vidyarthi, Ambarish Saran

2012-01-01

Telomere is a nucleoprotein complex that plays important role in stability and their maintenance and consists of random repeats of species specific motifs. In budding Saccharomyces cerevisiae, Repressor Activator Protein 1 (Rap1) is a sequence specific protein that involved in transcriptional regulation. Rap1 consist of three active domains like N-terminal BRCT-domain, DNA-binding domain and C-terminal RCT-domain. In this study the unknown 3D structure of Myb-type domain (having 61 residues) within DNAbinding domain was modeled by Modeller7, and verified using different online bioinformatics tools (ProCheck, WhatIf, Verify3D). Dynamics of Myb-type domain of Rap1was carried out through simulation studies using GROMACS software. Time dependent interactions among the molecules were analyzed by Root Mean Square Deviation (RMSD), Radius of Gyration (Rg) and Root Mean Square Fluctuation (RMSF) plots. Motional properties in reduced dimension were also performed by Principal Component Analysis (PCA). Result indicated that Rap1 interacts with DNA major groove through its Helix Turn Helix motifs. Helix 3 was rigid, less amount of fluctuation was found as it interacts with DNA major groove. Helix2 and N-terminal having considerable fluctuation in the time scale.

Dynamic phase transitions and dynamic phase diagrams of the Blume-Emery-Griffiths model in an oscillating field: the effective-field theory based on the Glauber-type stochastic dynamics

NASA Astrophysics Data System (ADS)

Ertaş, Mehmet; Keskin, Mustafa

2015-06-01

Using the effective-field theory based on the Glauber-type stochastic dynamics (DEFT), we investigate dynamic phase transitions and dynamic phase diagrams of the Blume-Emery-Griffiths model under an oscillating magnetic field. We presented the dynamic phase diagrams in (T/J, h0/J), (D/J, T/J) and (K/J, T/J) planes, where T, h0, D, K and z are the temperature, magnetic field amplitude, crystal-field interaction, biquadratic interaction and the coordination number. The dynamic phase diagrams exhibit several ordered phases, coexistence phase regions and special critical points, as well as re-entrant behavior depending on interaction parameters. We also compare and discuss the results with the results of the same system within the mean-field theory based on the Glauber-type stochastic dynamics and find that some of the dynamic first-order phase lines and special dynamic critical points disappeared in the DEFT calculation.

Modeling of the 6DOF Missile Dynamics using the NED Axes System

DTIC Science & Technology

1997-08-01

representer le corps du missile, l’autodirecteur ainsi que Ia ligne missile-but. Le systeme d’axes le plus couramment utilise dans le domaine de la ...simulation de missiles tactiques ainsi que dans la librairie de composantes de modele de simulation du CRDV est le systeme d’axes NED, qui utilise l’axe x...RESEARCH ESTABLISHMENT CENTRE DE RECHERCHES POUR LA DEFENSE VALCARTIER,QuEBEC DREV- N-9703 MODELING OF THE 6DOF MISSILE DYNAMICS USING THE NED AXES

Performance of a reduced-order FSI model for flow-induced vocal fold vibration

NASA Astrophysics Data System (ADS)

Chang, Siyuan; Luo, Haoxiang; Luo's lab Team

2016-11-01

Vocal fold vibration during speech production involves a three-dimensional unsteady glottal jet flow and three-dimensional nonlinear tissue mechanics. A full 3D fluid-structure interaction (FSI) model is computationally expensive even though it provides most accurate information about the system. On the other hand, an efficient reduced-order FSI model is useful for fast simulation and analysis of the vocal fold dynamics, which is often needed in procedures such as optimization and parameter estimation. In this work, we study the performance of a reduced-order model as compared with the corresponding full 3D model in terms of its accuracy in predicting the vibration frequency and deformation mode. In the reduced-order model, we use a 1D flow model coupled with a 3D tissue model. Two different hyperelastic tissue behaviors are assumed. In addition, the vocal fold thickness and subglottal pressure are varied for systematic comparison. The result shows that the reduced-order model provides consistent predictions as the full 3D model across different tissue material assumptions and subglottal pressures. However, the vocal fold thickness has most effect on the model accuracy, especially when the vocal fold is thin. Supported by the NSF.

In vitro dynamic model simulating the digestive tract of 6-month-old infants.

PubMed

Passannanti, Francesca; Nigro, Federica; Gallo, Marianna; Tornatore, Fabio; Frasso, Annalisa; Saccone, Giulia; Budelli, Andrea; Barone, Maria V; Nigro, Roberto

2017-01-01

In vivo assays cannot always be conducted because of ethical reasons, technical constraints or costs, but a better understanding of the digestive process, especially in infants, could be of great help in preventing food-related pathologies and in developing new formulas with health benefits. In this context, in vitro dynamic systems to simulate human digestion and, in particular, infant digestion could become increasingly valuable. To simulate the digestive process through the use of a dynamic model of the infant gastroenteric apparatus to study the digestibility of starch-based infant foods. Using M.I.D.A (Model of an Infant Digestive Apparatus), the oral, gastric and intestinal digestibility of two starch-based products were measured: 1) rice starch mixed with distilled water and treated using two different sterilization methods (the classical method with a holding temperature of 121°C for 37 min and the HTST method with a holding temperature of 137°C for 70 sec) and 2) a rice cream with (premium product) or without (basic product) an aliquot of rice flour fermented by Lactobacillus paracasei CBA L74. After the digestion the foods were analyzed for the starch concentration, the amount of D-glucose released and the percentage of hydrolyzed starch. An in vitro dynamic system, which was referred to as M.I.D.A., was obtained. Using this system, the starch digestion occurred only during the oral and intestinal phase, as expected. The D-glucose released during the intestinal phase was different between the classical and HTST methods (0.795 grams for the HTST versus 0.512 for the classical product). The same analysis was performed for the basic and premium products. In this case, the premium product had a significant difference in terms of the starch hydrolysis percentage during the entire process. The M.I.D.A. system was able to digest simple starches and a more complex food in the correct compartments. In this study, better digestibility of the premium product was revealed.

Untangling Slab Dynamics Using 3-D Numerical and Analytical Models

NASA Astrophysics Data System (ADS)

Holt, A. F.; Royden, L.; Becker, T. W.

2016-12-01

Increasingly sophisticated numerical models have enabled us to make significant strides in identifying the key controls on how subducting slabs deform. For example, 3-D models have demonstrated that subducting plate width, and the related strength of toroidal flow around the plate edge, exerts a strong control on both the curvature and the rate of migration of the trench. However, the results of numerical subduction models can be difficult to interpret, and many first order dynamics issues remain at least partially unresolved. Such issues include the dominant controls on trench migration, the interdependence of asthenospheric pressure and slab dynamics, and how nearby slabs influence each other's dynamics. We augment 3-D, dynamically evolving finite element models with simple, analytical force-balance models to distill the physics associated with subduction into more manageable parts. We demonstrate that for single, isolated subducting slabs much of the complexity of our fully numerical models can be encapsulated by simple analytical expressions. Rates of subduction and slab dip correlate strongly with the asthenospheric pressure difference across the subducting slab. For double subduction, an additional slab gives rise to more complex mantle pressure and flow fields, and significantly extends the range of plate kinematics (e.g., convergence rate, trench migration rate) beyond those present in single slab models. Despite these additional complexities, we show that much of the dynamics of such multi-slab systems can be understood using the physics illuminated by our single slab study, and that a force-balance method can be used to relate intra-plate stress to viscous pressure in the asthenosphere and coupling forces at plate boundaries. This method has promise for rapid modeling of large systems of subduction zones on a global scale.

Dynamics of an integral membrane peptide: a deuterium NMR relaxation study of gramicidin.

PubMed Central

Prosser, R S; Davis, J H

1994-01-01

Solid state deuterium (2H) NMR inversion-recovery and Jeener-Broekaert relaxation experiments were performed on oriented multilamellar dispersions consisting of 1,2-dilauroyl-sn-glycero-3-phosphatidylcholine and 2H exchange-labeled gramicidin D, at a lipid to protein molar ratio (L/P) of 15:1, in order to study the dynamics of the channel conformation of the peptide in a liquid crystalline phase. Our dynamic model for the whole body motions of the peptide includes diffusion of the peptide around its helix axis and a wobbling diffusion around a second axis perpendicular to the local bilayer normal in a simple Maier-Saupe mean field potential. This anisotropic diffusion is characterized by the correlation times, tau R parallel and tau R perpendicular. Aligning the bilayer normal perpendicular to the magnetic field and graphing the relaxation rate, 1/T1Z, as a function of (1-S2N-2H), where S2N-2H represents the orientational order parameter, wer were able to estimate the correlation time, tau R parallel, for rotational diffusion. Although in the quadrupolar splitting, which varies as (3 cos2 theta D-1), has in general two possible solutions to theta D in the range 0 < or = theta D < or = 90 degrees, the 1/T1Z vs. (1-S2N-2H) curve can be used to determine a single value of theta D in this range. Thus, the 1/T1Z vs. (1-S2N-2H) profile can be used both to define the axial diffusion rate and to remove potential structural ambiguities in the splittings. The T1Z anisotropy permits us to solve for the two correlation times (tau R parallel = 6.8 x 10(-9) s and tau R perpendicular = 6 x 10(-6) s). The simulated parameters were corroborated by a Jeener-Broekaert experiment where the bilayer normal was parallel to the principal magnetic field. At this orientation the ratio, J2(2 omega 0)/J1(omega 0) was obtained in order to estimate the strength of the restoring potential in a model-independent fashion. This measurement yields the rms angle, 1/2 (= 16 +/- 2 degrees at 34 degrees C), formed by the peptide helix axis and the average bilayer normal. PMID:7520294

Metastable Oxygen Production by Electron-Impact of Oxygen

NASA Astrophysics Data System (ADS)

Hein, J. D.; Malone, C. P.; Johnson, P. V.; Kanik, I.

2014-12-01

Electron-impact excitation processes involving atomic and molecular oxygen are important in atmospheric interactions. The production of long-lived metastable O(1S) and O(1D) through electron impact of oxygen-containing molecules plays a significant role in the dynamics of planetary atmospheres (Earth, Mars, Europa, Io, Enceladus) and cometary bodies (Hale-Bopp). The electron-impact excitation channels to O(1S) and O(1D) are important for determining energy partitioning and dynamics. To reliably model natural phenomena and interpret observational data, the accurate determination of underlying collision processes (cross sections, dissociation dynamics) through fundamental experimental studies is essential. The detection of metastable species in laboratory experiments requires a novel approach. Typical radiative de-excitation detection techniques cannot be performed due to the long-lived nature of excited species, and conventional particle detectors are insensitive to the low internal energies O(1S) and O(1D). We have recently constructed an apparatus to detect and characterize metastable oxygen production by electron impact using the "rare gas conversion technique." Recent results will be presented, including absolute excitation functions for target gases O2, CO, CO2, and N2O. This work was performed at the Jet Propulsion Laboratory (JPL), California Institute of Technology, under a contract with the National Aeronautics and Space Administration (NASA). Financial support through NASA's OPR, PATM, and MFRP programs, as well as the NASA Postdoctoral Program (NPP) are gratefully acknowledged.

Communication: Diverse nanoscale cluster dynamics: Diffusion of 2D epitaxial clusters

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

Lai, King C.; Evans, James W.; Liu, Da -Jiang

The dynamics of nanoscale clusters can be distinct from macroscale behavior described by continuum formalisms. For diffusion of 2D clusters of N atoms in homoepitaxial systems mediated by edge atom hopping, macroscale theory predicts simple monotonic size scaling of the diffusion coefficient, D N ~ N –β, with β = 3/2. However, modeling for nanoclusters on metal(100) surfaces reveals that slow nucleation-mediated diffusion displaying weak size scaling β < 1 occurs for “perfect” sizes N p = L 2 and L(L+1) for integer L = 3,4,… (with unique square or near-square ground state shapes), and also for N p+3, Nmore » p+4,…. In contrast, fast facile nucleation-free diffusion displaying strong size scaling β ≈ 2.5 occurs for sizes N p+1 and N p+2. D N versus N oscillates strongly between the slowest branch (for N p+3) and the fastest branch (for N p+1). All branches merge for N = O(10 2), but macroscale behavior is only achieved for much larger N = O(10 3). Here, this analysis reveals the unprecedented diversity of behavior on the nanoscale.« less

Communication: Diverse nanoscale cluster dynamics: Diffusion of 2D epitaxial clusters

DOE PAGES

Lai, King C.; Evans, James W.; Liu, Da -Jiang

2017-11-27

The dynamics of nanoscale clusters can be distinct from macroscale behavior described by continuum formalisms. For diffusion of 2D clusters of N atoms in homoepitaxial systems mediated by edge atom hopping, macroscale theory predicts simple monotonic size scaling of the diffusion coefficient, D N ~ N –β, with β = 3/2. However, modeling for nanoclusters on metal(100) surfaces reveals that slow nucleation-mediated diffusion displaying weak size scaling β < 1 occurs for “perfect” sizes N p = L 2 and L(L+1) for integer L = 3,4,… (with unique square or near-square ground state shapes), and also for N p+3, Nmore » p+4,…. In contrast, fast facile nucleation-free diffusion displaying strong size scaling β ≈ 2.5 occurs for sizes N p+1 and N p+2. D N versus N oscillates strongly between the slowest branch (for N p+3) and the fastest branch (for N p+1). All branches merge for N = O(10 2), but macroscale behavior is only achieved for much larger N = O(10 3). Here, this analysis reveals the unprecedented diversity of behavior on the nanoscale.« less

Boundary Control of Linear Uncertain 1-D Parabolic PDE Using Approximate Dynamic Programming.

PubMed

Talaei, Behzad; Jagannathan, Sarangapani; Singler, John

2018-04-01

This paper develops a near optimal boundary control method for distributed parameter systems governed by uncertain linear 1-D parabolic partial differential equations (PDE) by using approximate dynamic programming. A quadratic surface integral is proposed to express the optimal cost functional for the infinite-dimensional state space. Accordingly, the Hamilton-Jacobi-Bellman (HJB) equation is formulated in the infinite-dimensional domain without using any model reduction. Subsequently, a neural network identifier is developed to estimate the unknown spatially varying coefficient in PDE dynamics. Novel tuning law is proposed to guarantee the boundedness of identifier approximation error in the PDE domain. A radial basis network (RBN) is subsequently proposed to generate an approximate solution for the optimal surface kernel function online. The tuning law for near optimal RBN weights is created, such that the HJB equation error is minimized while the dynamics are identified and closed-loop system remains stable. Ultimate boundedness (UB) of the closed-loop system is verified by using the Lyapunov theory. The performance of the proposed controller is successfully confirmed by simulation on an unstable diffusion-reaction process.

D Hydrodynamics Simulation of Amazonian Seasonally Flooded Wetlands

NASA Astrophysics Data System (ADS)

Pinel, S. S.; Bonnet, M. P.; Da Silva, J. S.; Cavalcanti, R., Sr.; Calmant, S.

2016-12-01

In the low Amazonian basin, interactions between floodplains and river channels are important in terms of water exchanges, sediments, or nutrients. These wetlands are considered as hotspot of biodiversity and are among the most productive in the world. However, they are threatened by climatic changes and anthropic activities. Hence, considering the implications for predicting inundation status of floodplain habitats, the strong interactions between water circulation, energy fluxes, biogeochemical and ecological processes, detailed analyses of flooding dynamics are useful and needed. Numerical inundation models offer means to study the interactions among different water sources. Modeling floods events in this area is challenging because flows respond to dynamic hydraulic controls coming from several water sources, complex geomorphology, and vegetation. In addition, due to the difficulty of access, there is a lack of existing hydrological data. In this context, the use of monitoring systems by remote sensing is a good option. In this study, we simulated filling and drainage processes of an Amazon floodplain (Janauacá Lake, AM, Brazil) over a 6 years period (2006-2012). Common approaches of flow modeling in the Amazon region consist of coupling a 1D simulation of the main channel flood wave to a 2D simulation of the inundation of the floodplain. Here, our approach differs as the floodplain is fully simulated. Model used is the 3D model IPH-ECO, which consists of a three-dimensional hydrodynamic module coupled with an ecosystem module. The IPH-ECO hydrodynamic module solves the Reynolds-Averaged Navier-Stokes equations using a semi-implicit discretization. After having calibrated the simulation against roughness coefficients, we validated the model in terms of vertical accuracy against water levels (daily in situ and altimetrics data), in terms of flood extent against inundation maps deduced from available remote-sensed product imagery (ALOS-1/PALSAR.), and in terms of velocity. We analyzed the inter-annual variability in hydrological fluxes and inundation dynamics of the floodplain unit. Dominant sources of inflow varied seasonally: among direct rain and local runoff (November to April), Amazon River (May to August) and seepage (September to October).

Effective equations for matter-wave gap solitons in higher-order transversal states.

PubMed

Mateo, A Muñoz; Delgado, V

2013-10-01

We demonstrate that an important class of nonlinear stationary solutions of the three-dimensional (3D) Gross-Pitaevskii equation (GPE) exhibiting nontrivial transversal configurations can be found and characterized in terms of an effective one-dimensional (1D) model. Using a variational approach we derive effective equations of lower dimensionality for BECs in (m,n(r)) transversal states (states featuring a central vortex of charge m as well as n(r) concentric zero-density rings at every z plane) which provides us with a good approximate solution of the original 3D problem. Since the specifics of the transversal dynamics can be absorbed in the renormalization of a couple of parameters, the functional form of the equations obtained is universal. The model proposed finds its principal application in the study of the existence and classification of 3D gap solitons supported by 1D optical lattices, where in addition to providing a good estimate for the 3D wave functions it is able to make very good predictions for the μ(N) curves characterizing the different fundamental families. We have corroborated the validity of our model by comparing its predictions with those from the exact numerical solution of the full 3D GPE.

Performance of a reduced-order FSI model for flow-induced vocal fold vibration

NASA Astrophysics Data System (ADS)

Luo, Haoxiang; Chang, Siyuan; Chen, Ye; Rousseau, Bernard; PhonoSim Team

2017-11-01

Vocal fold vibration during speech production involves a three-dimensional unsteady glottal jet flow and three-dimensional nonlinear tissue mechanics. A full 3D fluid-structure interaction (FSI) model is computationally expensive even though it provides most accurate information about the system. On the other hand, an efficient reduced-order FSI model is useful for fast simulation and analysis of the vocal fold dynamics, which can be applied in procedures such as optimization and parameter estimation. In this work, we study performance of a reduced-order model as compared with the corresponding full 3D model in terms of its accuracy in predicting the vibration frequency and deformation mode. In the reduced-order model, we use a 1D flow model coupled with a 3D tissue model that is the same as in the full 3D model. Two different hyperelastic tissue behaviors are assumed. In addition, the vocal fold thickness and subglottal pressure are varied for systematic comparison. The result shows that the reduced-order model provides consistent predictions as the full 3D model across different tissue material assumptions and subglottal pressures. However, the vocal fold thickness has most effect on the model accuracy, especially when the vocal fold is thin.

Method for inverting reflection trace data from 3-D and 4-D seismic surveys and identifying subsurface fluid and pathways in and among hydrocarbon reservoirs based on impedance models

DOEpatents

He, W.; Anderson, R.N.

1998-08-25

A method is disclosed for inverting 3-D seismic reflection data obtained from seismic surveys to derive impedance models for a subsurface region, and for inversion of multiple 3-D seismic surveys (i.e., 4-D seismic surveys) of the same subsurface volume, separated in time to allow for dynamic fluid migration, such that small scale structure and regions of fluid and dynamic fluid flow within the subsurface volume being studied can be identified. The method allows for the mapping and quantification of available hydrocarbons within a reservoir and is thus useful for hydrocarbon prospecting and reservoir management. An iterative seismic inversion scheme constrained by actual well log data which uses a time/depth dependent seismic source function is employed to derive impedance models from 3-D and 4-D seismic datasets. The impedance values can be region grown to better isolate the low impedance hydrocarbon bearing regions. Impedance data derived from multiple 3-D seismic surveys of the same volume can be compared to identify regions of dynamic evolution and bypassed pay. Effective Oil Saturation or net oil thickness can also be derived from the impedance data and used for quantitative assessment of prospective drilling targets and reservoir management. 20 figs.

Method for inverting reflection trace data from 3-D and 4-D seismic surveys and identifying subsurface fluid and pathways in and among hydrocarbon reservoirs based on impedance models

DOEpatents

He, Wei; Anderson, Roger N.

1998-01-01

A method is disclosed for inverting 3-D seismic reflection data obtained from seismic surveys to derive impedance models for a subsurface region, and for inversion of multiple 3-D seismic surveys (i.e., 4-D seismic surveys) of the same subsurface volume, separated in time to allow for dynamic fluid migration, such that small scale structure and regions of fluid and dynamic fluid flow within the subsurface volume being studied can be identified. The method allows for the mapping and quantification of available hydrocarbons within a reservoir and is thus useful for hydrocarbon prospecting and reservoir management. An iterative seismic inversion scheme constrained by actual well log data which uses a time/depth dependent seismic source function is employed to derive impedance models from 3-D and 4-D seismic datasets. The impedance values can be region grown to better isolate the low impedance hydrocarbon bearing regions. Impedance data derived from multiple 3-D seismic surveys of the same volume can be compared to identify regions of dynamic evolution and bypassed pay. Effective Oil Saturation or net oil thickness can also be derived from the impedance data and used for quantitative assessment of prospective drilling targets and reservoir management.

Statistical modeling of 4D respiratory lung motion using diffeomorphic image registration.

PubMed

Ehrhardt, Jan; Werner, René; Schmidt-Richberg, Alexander; Handels, Heinz

2011-02-01

Modeling of respiratory motion has become increasingly important in various applications of medical imaging (e.g., radiation therapy of lung cancer). Current modeling approaches are usually confined to intra-patient registration of 3D image data representing the individual patient's anatomy at different breathing phases. We propose an approach to generate a mean motion model of the lung based on thoracic 4D computed tomography (CT) data of different patients to extend the motion modeling capabilities. Our modeling process consists of three steps: an intra-subject registration to generate subject-specific motion models, the generation of an average shape and intensity atlas of the lung as anatomical reference frame, and the registration of the subject-specific motion models to the atlas in order to build a statistical 4D mean motion model (4D-MMM). Furthermore, we present methods to adapt the 4D mean motion model to a patient-specific lung geometry. In all steps, a symmetric diffeomorphic nonlinear intensity-based registration method was employed. The Log-Euclidean framework was used to compute statistics on the diffeomorphic transformations. The presented methods are then used to build a mean motion model of respiratory lung motion using thoracic 4D CT data sets of 17 patients. We evaluate the model by applying it for estimating respiratory motion of ten lung cancer patients. The prediction is evaluated with respect to landmark and tumor motion, and the quantitative analysis results in a mean target registration error (TRE) of 3.3 ±1.6 mm if lung dynamics are not impaired by large lung tumors or other lung disorders (e.g., emphysema). With regard to lung tumor motion, we show that prediction accuracy is independent of tumor size and tumor motion amplitude in the considered data set. However, tumors adhering to non-lung structures degrade local lung dynamics significantly and the model-based prediction accuracy is lower in these cases. The statistical respiratory motion model is capable of providing valuable prior knowledge in many fields of applications. We present two examples of possible applications in radiation therapy and image guided diagnosis.

Modeling water, carbon, and nitrogen dynamics for two drained pine plantations under intensive management practices

Treesearch

Shiying Tian; Mohamed A. Youssef; R. Wayne Skaggs; Devendra Amatya; George M. Chescheir

2012-01-01

This paper reports results of a study to test the reliability of the DRAINMOD-FOREST model for predicting water, soil carbon (C) and nitrogen (N) dynamics in intensively managed forests. The study site, two adjacent loblolly pine (Pinus taeda L.) plantations (referred as D2 and D3), are located in the coastal plain of North Carolina, USA. Controlled drainage (with weir...

Real-time fusion of endoscopic views with dynamic 3-D cardiac images: a phantom study.

PubMed

Szpala, Stanislaw; Wierzbicki, Marcin; Guiraudon, Gerard; Peters, Terry M

2005-09-01

Minimally invasive robotically assisted cardiac surgical systems currently do not routinely employ 3-D image guidance. However, preoperative magnetic resonance and computed tomography (CT) images have the potential to be used in this role, if appropriately registered with the patient anatomy and animated synchronously with the motion of the actual heart. This paper discusses the fusion of optical images of a beating heart phantom obtained from an optically tracked endoscope, with volumetric images of the phantom created from a dynamic CT dataset. High quality preoperative dynamic CT images are created by first extracting the motion parameters of the heart from the series of temporal frames, and then applying this information to animate a high-quality heart image acquired at end systole. Temporal synchronization of the endoscopic and CT model is achieved by selecting the appropriate CT image from the dynamic set, based on an electrocardiographic trigger signal. The spatial error between the optical and virtual images is 1.4 +/- 1.1 mm, while the time discrepancy is typically 50-100 ms. Index Terms-Image guidance, image warping, minimally invasive cardiac surgery, virtual endoscopy, virtual reality.

Design and Testing of a Dynamically-Tuned Magnetostrictive Spring with Electrically-Controlled Stiffness

NASA Technical Reports Server (NTRS)

Scheidler, Justin; Asnani, Vivake M.; Dapino, Marcelo J.

2015-01-01

This paper details the development of an electrically-controlled, variable-stiffness spring based on magnetostrictive materials. The device, termed a magnetostrictive Varispring, can be applied as a semi-active vibration isolator or switched stiffness vibration controller for reducing transmitted vibrations. The Varispring is designed using 1D linear models that consider the coupled electrical response, mechanically-induced magnetic diffusion, and the effect of internal mass on dynamic stiffness. Modeling results illustrate that a Terfenol-D-based Varispring has a rise time almost an order of magnitude smaller and a magnetic diffusion cut-off frequency over two orders of magnitude greater than a Galfenol-based Varispring. The results motivate the use of laminated Terfenol-D rods for a greater stiffness tuning range and increased bandwidth. The behavior of a prototype Varispring is examined under vibratory excitation up to 6 MPa and 25 Hz using a dynamic load frame. For this prototype, stiffness is indirectly varied by controlling the excitation current. Preliminary measurements of continuous stiffness tuning via sinusoidal currents up to 1 kHz are presented. The measurements demonstrate that the Young's modulus of the Terfenol-D rod inside the Varispring can be continuously varied by up to 21.9 GPa. The observed stiffness tuning range is relatively constant up to 500 Hz, but significantly decreases thereafter. The stiffness tuning range can be greatly increased by improving the current and force control such that a more consistent current can be applied and the Varispring can be accurately tested at a more optimal bias stress.

Multistability with a Metastable Mixed State

NASA Astrophysics Data System (ADS)

Sneppen, Kim; Mitarai, Namiko

2012-09-01

Complex dynamical systems often show multiple metastable states. In macroevolution, such behavior is suggested by punctuated equilibrium and discrete geological epochs. In molecular biology, bistability is found in epigenetics and in the many mutually exclusive states that a human cell can take. Sociopolitical systems can be single-party regimes or a pluralism of balancing political fractions. To introduce multistability, we suggest a model system of D mutually exclusive microstates that battle for dominance in a large system. Assuming one common intermediate state, we obtain D+1 metastable macrostates for the system, one of which is a self-reinforced mixture of all D+1 microstates. Robustness of this metastable mixed state increases with diversity D.

Convergent evidence from alcohol-dependent humans and rats for a hyperdopaminergic state in protracted abstinence

PubMed Central

Hirth, Natalie; Meinhardt, Marcus W.; Noori, Hamid R.; Salgado, Humberto; Torres-Ramirez, Oswaldo; Uhrig, Stefanie; Broccoli, Laura; Vengeliene, Valentina; Roßmanith, Martin; Perreau-Lenz, Stéphanie; Köhr, Georg; Sommer, Wolfgang H.; Spanagel, Rainer; Hansson, Anita C.

2016-01-01

A major hypothesis in addiction research is that alcohol induces neuroadaptations in the mesolimbic dopamine (DA) system and that these neuroadaptations represent a key neurochemical event in compulsive drug use and relapse. Whether these neuroadaptations lead to a hypo- or hyperdopaminergic state during abstinence is a long-standing, unresolved debate among addiction researchers. The answer is of critical importance for understanding the neurobiological mechanism of addictive behavior. Here we set out to study systematically the neuroadaptive changes in the DA system during the addiction cycle in alcohol-dependent patients and rats. In postmortem brain samples from human alcoholics we found a strong down-regulation of the D1 receptor- and DA transporter (DAT)-binding sites, but D2-like receptor binding was unaffected. To gain insight into the time course of these neuroadaptations, we compared the human data with that from alcohol-dependent rats at several time points during abstinence. We found a dynamic regulation of D1 and DAT during 3 wk of abstinence. After the third week the rat data mirrored our human data. This time point was characterized by elevated extracellular DA levels, lack of synaptic response to D1 stimulation, and augmented motor activity. Further functional evidence is given by a genetic rat model for hyperdopaminergia that resembles a phenocopy of alcohol-dependent rats during protracted abstinence. In summary, we provide a new dynamic model of abstinence-related changes in the striatal DA system; in this model a hyperdopaminergic state during protracted abstinence is associated with vulnerability for relapse. PMID:26903621

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 based on an improved model, handles the laminar-turbulent transition region well while also showing additional robustness.

One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn 2O 4

DOE PAGES

Disseler, S. M.; Chen, Y.; Yeo, S.; ...

2015-12-08

In this paper we report on the intriguing evolution of the dynamical spin correlations of the frustrated spinel ZnMn 2O 4. Inelastic neutron scattering and magnetization studies reveal that the dynamical correlations at high temperatures are 1D. At lower temperature, these dynamical correlations become 2D. Surprisingly, the dynamical correlations condense into a quasi 2D Ising-like ordered state, making this a rare observation of two dimensional order on the spinel lattice. Remarkably, 3D ordering is not observed down to temperatures as low as 300 mK. This unprecedented dimensional crossover stems from frustrated exchange couplings due to the huge Jahn-Teller distortions aroundmore » Mn 3+ ions on the spinel lattice.« less

Integrated Modeling of Time Evolving 3D Kinetic MHD Equilibria and NTV Torque

NASA Astrophysics Data System (ADS)

Logan, N. C.; Park, J.-K.; Grierson, B. A.; Haskey, S. R.; Nazikian, R.; Cui, L.; Smith, S. P.; Meneghini, O.

2016-10-01

New analysis tools and integrated modeling of plasma dynamics developed in the OMFIT framework are used to study kinetic MHD equilibria evolution on the transport time scale. The experimentally observed profile dynamics following the application of 3D error fields are described using a new OMFITprofiles workflow that directly addresses the need for rapid and comprehensive analysis of dynamic equilibria for next-step theory validation. The workflow treats all diagnostic data as fundamentally time dependent, provides physics-based manipulations such as ELM phase data selection, and is consistent across multiple machines - including DIII-D and NSTX-U. The seamless integration of tokamak data and simulation is demonstrated by using the self-consistent kinetic EFIT equilibria and profiles as input into 2D particle, momentum and energy transport calculations using TRANSP as well as 3D kinetic MHD equilibrium stability and neoclassical transport modeling using General Perturbed Equilibrium Code (GPEC). The result is a smooth kinetic stability and NTV torque evolution over transport time scales. Work supported by DE-AC02-09CH11466.

A Physically-based Model for Predicting Soil Moisture Dynamics in Wetlands

NASA Astrophysics Data System (ADS)

Kalin, L.; Rezaeianzadeh, M.; Hantush, M. M.

2017-12-01

Wetlands are promoted as green infrastructures because of their characteristics in retaining and filtering water. In wetlands going through wetting/drying cycles, simulation of nutrient processes and biogeochemical reactions in both ponded and unsaturated wetland zones are needed for an improved understanding of wetland functioning for water quality improvement. The physically-based WetQual model can simulate the hydrology and nutrient and sediment cycles in natural and constructed wetlands. WetQual can be used in continuously flooded environments or in wetlands going through wetting/drying cycles. Currently, WetQual relies on 1-D Richards' Equation (RE) to simulate soil moisture dynamics in unponded parts of the wetlands. This is unnecessarily complex because as a lumped model, WetQual only requires average moisture contents. In this paper, we present a depth-averaged solution to the 1-D RE, called DARE, to simulate the average moisture content of the root zone and the layer below it in unsaturated parts of wetlands. DARE converts the PDE of the RE into ODEs; thus it is computationally more efficient. This method takes into account the plant uptake and groundwater table fluctuations, which are commonly overlooked in hydrologic models dealing with wetlands undergoing wetting and drying cycles. For verification purposes, DARE solutions were compared to Hydrus-1D model, which uses full RE, under gravity drainage only assumption and full-term equations. Model verifications were carried out under various top boundary conditions: no ponding at all, ponding at some point, and no rain. Through hypothetical scenarios and actual atmospheric data, the utility of DARE was demonstrated. Gravity drainage version of DARE worked well in comparison to Hydrus-1D, under all the assigned atmospheric boundary conditions of varying fluxes for all examined soil types (sandy loam, loam, sandy clay loam, and sand). The full-term version of DARE offers reasonable accuracy compared to the full RE solutions from Hydrus-1D, with a significant reduction in computational time. The full-term version of DARE estimated the moisture content with better accuracy for the root zone by considering zero pressure head at a fixed groundwater depth as the bottom boundary condition. The accuracy of this model is lower for the second layer.

Tsunamis and splay fault dynamics

USGS Publications Warehouse

Wendt, J.; Oglesby, D.D.; Geist, E.L.

2009-01-01

The geometry of a fault system can have significant effects on tsunami generation, but most tsunami models to date have not investigated the dynamic processes that determine which path rupture will take in a complex fault system. To gain insight into this problem, we use the 3D finite element method to model the dynamics of a plate boundary/splay fault system. We use the resulting ground deformation as a time-dependent boundary condition for a 2D shallow-water hydrodynamic tsunami calculation. We find that if me stress distribution is homogeneous, rupture remains on the plate boundary thrust. When a barrier is introduced along the strike of the plate boundary thrust, rupture propagates to the splay faults, and produces a significantly larger tsunami man in the homogeneous case. The results have implications for the dynamics of megathrust earthquakes, and also suggest mat dynamic earthquake modeling may be a useful tool in tsunami researcn. Copyright 2009 by the American Geophysical Union.

Nonlinear dynamics of 3D beams of fast magnetosonic waves propagating in the ionospheric and magnetospheric plasma

NASA Astrophysics Data System (ADS)

Belashov, V. Yu.; Belashova, E. S.

2016-11-01

On the basis of the model of the three-dimensional (3D) generalized Kadomtsev-Petviashvili equation for magnetic field h = B / B the formation, stability, and dynamics of 3D soliton-like structures, such as the beams of fast magnetosonic (FMS) waves generated in ionospheric and magnetospheric plasma at a low-frequency branch of oscillations when β = 4 πnT/ B 2 ≪ 1 and β > 1, are studied. The study takes into account the highest dispersion correction determined by values of the plasma parameters and the angle θ = ( B, k), which plays a key role in the FMS beam propagation at those angles to the magnetic field that are close to π/2. The stability of multidimensional solutions is studied by an investigation of the Hamiltonian boundness under its deformations on the basis of solving of the corresponding variational problem. The evolution and dynamics of the 3D FMS wave beam are studied by the numerical integration of equations with the use of specially developed methods. The results can be interpreted in terms of the self-focusing phenomenon, as the formation of a stationary beam and the scattering and self-focusing of the solitary beam of FMS waves. These cases were studied with a detailed investigation of all evolutionary stages of the 3D FMS wave beams in the ionospheric and magnetospheric plasma.

Models of Plumes: Their Flow, Their Geometric Spreading, and Their Mixing with Interplume Flow

NASA Technical Reports Server (NTRS)

Suess, Steven T.

1998-01-01

There are two types of plume flow models: (1) 1D models using ad hoc spreading functions, f(r); (2) MagnetoHydroDynamics (MHD) models. 1D models can be multifluid, time dependent, and incorporate very general descriptions of the energetics. They confirm empirical results that plume flow is slow relative to requirements for high speed wind. But, no published 1 D model incorporates the rapid local spreading at the base (fl(r)) which has an important effect on mass flux. The one published MHD model is isothermal, but confirms that if b=8*pi*p/absolute value(B)2<

A hierarchical dislocation-grain boundary interaction model based on 3D discrete dislocation dynamics and molecular dynamics

NASA Astrophysics Data System (ADS)

Gao, Yuan; Zhuang, Zhuo; You, XiaoChuan

2011-04-01

We develop a new hierarchical dislocation-grain boundary (GB) interaction model to predict the mechanical behavior of polycrystalline metals at micro and submicro scales by coupling 3D Discrete Dislocation Dynamics (DDD) simulation with the Molecular Dynamics (MD) simulation. At the microscales, the DDD simulations are responsible for capturing the evolution of dislocation structures; at the nanoscales, the MD simulations are responsible for obtaining the GB energy and ISF energy which are then transferred hierarchically to the DDD level. In the present model, four kinds of dislocation-GB interactions, i.e. transmission, absorption, re-emission and reflection, are all considered. By this methodology, the compression of a Cu micro-sized bi-crystal pillar is studied. We investigate the characteristic mechanical behavior of the bi-crystal compared with that of the single-crystal. Moreover, the comparison between the present penetrable model of GB and the conventional impenetrable model also shows the accuracy and efficiency of the present model.

Steady and Unsteady Nozzle Simulations Using the Conservation Element and Solution Element Method

NASA Technical Reports Server (NTRS)

Friedlander, David Joshua; Wang, Xiao-Yen J.

2014-01-01

This paper presents results from computational fluid dynamic (CFD) simulations of a three-stream plug nozzle. Time-accurate, Euler, quasi-1D and 2D-axisymmetric simulations were performed as part of an effort to provide a CFD-based approach to modeling nozzle dynamics. The CFD code used for the simulations is based on the space-time Conservation Element and Solution Element (CESE) method. Steady-state results were validated using the Wind-US code and a code utilizing the MacCormack method while the unsteady results were partially validated via an aeroacoustic benchmark problem. The CESE steady-state flow field solutions showed excellent agreement with solutions derived from the other methods and codes while preliminary unsteady results for the three-stream plug nozzle are also shown. Additionally, a study was performed to explore the sensitivity of gross thrust computations to the control surface definition. The results showed that most of the sensitivity while computing the gross thrust is attributed to the control surface stencil resolution and choice of stencil end points and not to the control surface definition itself.Finally, comparisons between the quasi-1D and 2D-axisymetric solutions were performed in order to gain insight on whether a quasi-1D solution can capture the steady and unsteady nozzle phenomena without the cost of a 2D-axisymmetric simulation. Initial results show that while the quasi-1D solutions are similar to the 2D-axisymmetric solutions, the inability of the quasi-1D simulations to predict two dimensional phenomena limits its accuracy.

Conformational dynamics of a protein in the folded and the unfolded state

NASA Astrophysics Data System (ADS)

Fitter, Jörg

2003-08-01

In a quasielastic neutron scattering experiment, the picosecond dynamics of α-amylase was investigated for the folded and the unfolded state of the protein. In order to ensure a reasonable interpretation of the internal protein dynamics, the protein was measured in D 2O-buffer solution. The much higher structural flexibility of the pH induced unfolded state as compared to the native folded state was quantified using a simple analytical model, describing a local diffusion inside a sphere. In terms of this model the conformational volume, which is explored mainly by confined protein side-chain movements, is parameterized by the radius of a sphere (folded state, r=1.2 Å; unfolded state, 1.8 Å). Differences in conformational dynamics between the folded and the unfolded state of a protein are of fundamental interest in the field of protein science, because they are assumed to play an important role for the thermodynamics of folding/unfolding transition and for protein stability.

Enhancement of viability of muscle precursor cells on 3D scaffold in a perfusion bioreactor.

PubMed

Cimetta, E; Flaibani, M; Mella, M; Serena, E; Boldrin, L; De Coppi, P; Elvassore, N

2007-05-01

The aim of this study was to develop a methodology for the in vitro expansion of skeletal-muscle precursor cells (SMPC) in a three-dimensional (3D) environment in order to fabricate a cellularized artificial graft characterized by high density of viable cells and uniform cell distribution over the entire 3D domain. Cell seeding and culture within 3D porous scaffolds by conventional static techniques can lead to a uniform cell distribution only on the scaffold surface, whereas dynamic culture systems have the potential of allowing a uniform growth of SMPCs within the entire scaffold structure. In this work, we designed and developed a perfusion bioreactor able to ensure long-term culture conditions and uniform flow of medium through 3D collagen sponges. A mathematical model to assist the design of the experimental setup and of the operative conditions was developed. The effects of dynamic vs static culture in terms of cell viability and spatial distribution within 3D collagen scaffolds were evaluated at 1, 4 and 7 days and for different flow rates of 1, 2, 3.5 and 4.5 ml/min using C2C12 muscle cell line and SMPCs derived from satellite cells. C2C12 cells, after 7 days of culture in our bioreactor, perfused applying a 3.5 ml/min flow rate, showed a higher viability resulting in a three-fold increase when compared with the same parameter evaluated for cultures kept under static conditions. In addition, dynamic culture resulted in a more uniform 3D cell distribution. The 3.5 ml/min flow rate in the bioreactor was also applied to satellite cell-derived SMPCs cultured on 3D collagen scaffolds. The dynamic culture conditions improved cell viability leading to higher cell density and uniform distribution throughout the entire 3D collagen sponge for both C2C12 and satellite cells.

On 3-D inelastic analysis methods for hot section components (base program)

NASA Technical Reports Server (NTRS)

Wilson, R. B.; Bak, M. J.; Nakazawa, S.; Banerjee, P. K.

1986-01-01

A 3-D Inelastic Analysis Method program is described. This program consists of a series of new computer codes embodying a progression of mathematical models (mechanics of materials, special finite element, boundary element) for streamlined analysis of: (1) combustor liners, (2) turbine blades, and (3) turbine vanes. These models address the effects of high temperatures and thermal/mechanical loadings on the local (stress/strain)and global (dynamics, buckling) structural behavior of the three selected components. Three computer codes, referred to as MOMM (Mechanics of Materials Model), MHOST (Marc-Hot Section Technology), and BEST (Boundary Element Stress Technology), have been developed and are briefly described in this report.

Hierarchical structure and dynamics of oligocarbonate-functionalized PEG block copolymer gels

NASA Astrophysics Data System (ADS)

Prabhu, Vivek; Wei, Guangmin; Ali, Samim; Venkataraman, Shrinivas; Yang, Yi Yan; Hedrick, James

Hierarchical, self-assembled block copolymers in aqueous solutions provide advanced materials for biomaterial applications. Recent advancements in the synthesis of aliphatic polycarbonates have shown nontraditional micellar and hierarchical structures driven by the supramolecular assembly of the carbonate block functionality that includes cholesterol, vitamin D, and fluorene. This presentation shall describe the supramolecular assembly structure and dynamics observed by static and dynamic light scattering, small-angle neutron scattering and transmission electron microscopy in a model pi-pi stacking driven fluorene system. The combination of real-space and reciprocal space methods to develop appropriate models that quantify the structure from the micelle to transient gel network will be discussed. 1) Biomedical Research Council, Agency for Science, Technology and Research, Singapore, 2) NIST Materials Genome Initiative.

A Critical Test of the “Tunneling and Coupled Motion” Concept in Enzymatic Alcohol Oxidation

PubMed Central

Roston, Daniel; Kohen, Amnon

2013-01-01

The physical mechanism of C-H bond activation by enzymes is the subject of intense study and we have tested the predictions of two competing models for C-H activation in the context of alcohol dehydrogenase. The kinetic isotope effects (KIEs) in this enzyme have previously suggested a model of quantum mechanical tunneling and coupled motion of primary (1°) and secondary (2°) hydrogens. Here we measure the 2° H/T KIEs with both and H and D at the 1° position and find that the 2° KIE is significantly deflated with D-transfer, consistent with the predictions of recent Marcus-like models of H-transfer. The results suggest that the fast dynamics of H-tunneling result in a 1° isotope effect on the structure of the tunneling ready state: the trajectory of D-transfer goes through a shorter donor-acceptor distance than that of H-transfer. PMID:24020836

Comparison of 3D dynamic virtual model to link segment model for estimation of net L4/L5 reaction moments during lifting.

PubMed

Abdoli-Eramaki, Mohammad; Stevenson, Joan M; Agnew, Michael J; Kamalzadeh, Amin

2009-04-01

The purpose of this study was to validate a 3D dynamic virtual model for lifting tasks against a validated link segment model (LSM). A face validation study was conducted by collecting x, y, z coordinate data and using them in both virtual and LSM models. An upper body virtual model was needed to calculate the 3D torques about human joints for use in simulated lifting styles and to estimate the effect of external mechanical devices on human body. Firstly, the model had to be validated to be sure it provided accurate estimates of 3D moments in comparison to a previously validated LSM. Three synchronised Fastrak units with nine sensors were used to record data from one male subject who completed dynamic box lifting under 27 different load conditions (box weights (3), lifting techniques (3) and rotations (3)). The external moments about three axes of L4/L5 were compared for both models. A pressure switch on the box was used to denote the start and end of the lift. An excellent agreement [image omitted] was found between the two models for dynamic lifting tasks, especially for larger moments in flexion and extension. This virtual model was considered valid for use in a complete simulation of the upper body skeletal system. This biomechanical virtual model of the musculoskeletal system can be used by researchers and practitioners to give a better tool to study the causes of LBP and the effect of intervention strategies, by permitting the researcher to see and control a virtual subject's motions.

Dynamic properties of porous B sub 4 C. Interim report

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

Brar, N.S.; Rosenberg, Z.; Bless, S.J.

1990-01-25

The sound speed in porous B4C (Boron Carbide) was measured and predicted on the basis of a spherical void model and a penny crack model. Neither model does well for porosity exceeding 10 percent. Measured values of Hugoniot elastic limit for porous B4C agree well with those predicted by the Steinberg's model. Measured transverse stress in the elastic range of B4C under 1-d strain condition agrees with the predictions.

Modeling Earth's surface topography: decomposition of the static and dynamic components

NASA Astrophysics Data System (ADS)

Guerri, M.; Cammarano, F.; Tackley, P. J.

2017-12-01

Isolating the portion of topography supported by mantle convection, the so-called dynamic topography, would give us precious information on vigor and style of the convection itself. Contrasting results on the estimate of dynamic topography motivate us to analyse the sources of uncertainties affecting its modeling. We obtain models of mantle and crust density, leveraging on seismic and mineral physics constraints. We use the models to compute isostatic topography and residual topography maps. Estimates of dynamic topography and associated synthetic geoid are obtained by instantaneous mantle flow modeling. We test various viscosity profiles and 3D viscosity distributions accounting for inferred lateral variations in temperature. We find that the patterns of residual and dynamic topography are robust, with an average correlation coefficient of 0.74 and 0.71, respectively. The amplitudes are however poorly constrained. For the static component, the considered lithospheric mantle density models result in topographies that differ, on average, 720 m, with peaks reaching 1.7 km. The crustal density models produce variations in isostatic topography averaging 350 m, with peaks of 1 km. For the dynamic component, we obtain peak-to-peak topography amplitude exceeding 3 km for all the tested mantle density and viscosity models. Such values of dynamic topography produce geoid undulations that are not in agreement with observations. Assuming chemical heterogeneities in the lower mantle, in correspondence with the LLSVPs (Large Low Shear wave Velocity Provinces), helps to decrease the amplitudes of dynamic topography and geoid, but reduces the correlation between synthetic and observed geoid. The correlation coefficients between the residual and dynamic topography maps is always less than 0.55. In general, our results indicate that, i) current knowledge of crust density, mantle density and mantle viscosity is still limited, ii) it is important to account for all the various sources of uncertainties when computing static and dynamic topography. In conclusion, a multidisciplinary approach, which involves multiple geophysics observations and constraints from mineral physics, is necessary for obtaining robust density models and, consequently, for properly estimating the dynamic topography.

Non-equilibrium coherence dynamics in one-dimensional Bose gases.

PubMed

Hofferberth, S; Lesanovsky, I; Fischer, B; Schumm, T; Schmiedmayer, J

2007-09-20

Low-dimensional systems provide beautiful examples of many-body quantum physics. For one-dimensional (1D) systems, the Luttinger liquid approach provides insight into universal properties. Much is known of the equilibrium state, both in the weakly and strongly interacting regimes. However, it remains a challenge to probe the dynamics by which this equilibrium state is reached. Here we present a direct experimental study of the coherence dynamics in both isolated and coupled degenerate 1D Bose gases. Dynamic splitting is used to create two 1D systems in a phase coherent state. The time evolution of the coherence is revealed through local phase shifts of the subsequently observed interference patterns. Completely isolated 1D Bose gases are observed to exhibit universal sub-exponential coherence decay, in excellent agreement with recent predictions. For two coupled 1D Bose gases, the coherence factor is observed to approach a non-zero equilibrium value, as predicted by a Bogoliubov approach. This coupled-system decay to finite coherence is the matter wave equivalent of phase-locking two lasers by injection. The non-equilibrium dynamics of superfluids has an important role in a wide range of physical systems, such as superconductors, quantum Hall systems, superfluid helium and spin systems. Our experiments studying coherence dynamics show that 1D Bose gases are ideally suited for investigating this class of phenomena.

Impact of helical boundary conditions in MHD modeling of RFP and tokamak plasmas

NASA Astrophysics Data System (ADS)

Bonfiglio, D.; Cappello, S.; Escande, D. F.; Piovesan, P.; Veranda, M.; Chacón, L.

2012-10-01

Helical boundary conditions imposed by the active control system of the RFX-mod device provide a handle to govern the plasma dynamics in both RFP and Ohmic tokamak discharges [1]. By applying an edge radial magnetic field with proper helicity, it is possible to increase the persistence of the spontaneous helical RFP states at high current,and to stimulate them also at low current or high density. Helical BCs even allow to access helical states with different helicity than the spontaneous one [2]. In Ohmic tokamak operation at q(a)<2, the presence of the 2/1 RWM reduces the sawtoothing activity of the 1/1 internal kink, which takes a stationary snake-like character instead. Many of these features are qualitatively reproduced in 3D nonlinear MHD modeling. We study the impact of helical BCs on the MHD dynamics in both RFP and tokamak with two successfully benchmarked numerical tools, SpeCyl and PIXIE3D [3]. We recover the bifurcation from a sawtooth to a snake solution when imposing a 2/1 BC in the tokamak case and we interpret this as a toroidal/nonlinear coupling effect. We show that the bifurcation is more easily stimulated with a 1/1 BC.[4pt] [1] P. Piovesan, invited talk this meeting[0pt] [2] M. Veranda et al EPS-ICPP Conference (2012) P4.004[0pt] [3] D. Bonfiglio et al Phys. Plasmas (2010)

3D CFD Simulation of Plug Dynamics and Splitting through a Bifurcating Airway Model

NASA Astrophysics Data System (ADS)

Hoi, Cory; Raessi, Mehdi

2017-11-01

Respiratory distress syndrome (RDS) occurs because of pulmonary surfactant insufficiency in the lungs of preterm infants. The common medical procedure to treat RDS, called surfactant respiratory therapy (SRT), involves instilling liquid surfactant plugs into the pulmonary airways. SRT's effectiveness highly depends on the ability to deliver surfactant through the complex branching airway network. Experimental and computational efforts have been made to understand complex fluid dynamics of liquid plug motion through the lung airways in order to increase SRT's response rate. However, previous computational work used 2D airway model geometries and studied plug dynamics of a pre-split plug. In this work, we present CFD simulations of surfactant plug motion through a 3D bifurcating airway model. In our 3D y-tube geometry representing the lung airways, we are not limited by 2D or pre-split plug assumptions. The airway walls are covered with a pre-existing liquid film. Using a passive scalar marking the surfactant plug, the plug splitting and surfactant film deposition is studied under various airway orientations. Exploring the splitting process and liquid distribution in a 3D geometry will advance our understanding of surfactant delivery and will increase the effectiveness of SRT.

The effect of shock dynamics on compressibility of ignition-scale National Ignition Facility implosions

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

Zylstra, A. B.; Frenje, J. A.; Séguin, F. H.

The effects of shock dynamics on compressibility of indirect-drive ignition-scale surrogate implosions, CH shells filled with D 3He gas, have been studied using charged-particle spectroscopy. Spectral measurements of D 3He protons produced at the shock-bang time probe the shock dynamics and in-flight characteristics of an implosion. The proton shock yield is found to vary by over an order of magnitude. A simple model relates the observed yield to incipient hot-spot adiabat, suggesting that implosions with rapid radiation-power increase during the main drive pulse may have a 2x higher hot-spot adiabat, potentially reducing compressibility. A self-consistent 1-D implosion model was usedmore » to infer the areal density (pR) and the shell center-of-mass radius (R cm) from the downshift of the shock-produced D 3He protons. The observed pR at shock-bang time is substantially higher for implosions, where the laser drive is on until near the compression bang time ('short-coast'), while longer-coasting implosions have lower pR. This corresponds to a much larger temporal difference between the shock- and compression-bang time in the long-coast implosions (~800 ps) than in the short-coast (~400 ps); this will be verified with a future direct bang-time diagnostic. This model-inferred differential bang time contradicts radiation-hydrodynamic simulations, which predict constant 700–800 ps differential independent of coasting time. This result is potentially explained by uncertainties in modeling late-time ablation drive on the capsule. In an ignition experiment, an earlier shock-bang time resulting in an earlier onset of shell deceleration, potentially reducing compression and, thus, fuel pR.« less

The effect of shock dynamics on compressibility of ignition-scale National Ignition Facility implosions

DOE PAGES

Zylstra, A. B.; Frenje, J. A.; Séguin, F. H.; ...

2014-11-03

The effects of shock dynamics on compressibility of indirect-drive ignition-scale surrogate implosions, CH shells filled with D 3He gas, have been studied using charged-particle spectroscopy. Spectral measurements of D 3He protons produced at the shock-bang time probe the shock dynamics and in-flight characteristics of an implosion. The proton shock yield is found to vary by over an order of magnitude. A simple model relates the observed yield to incipient hot-spot adiabat, suggesting that implosions with rapid radiation-power increase during the main drive pulse may have a 2x higher hot-spot adiabat, potentially reducing compressibility. A self-consistent 1-D implosion model was usedmore » to infer the areal density (pR) and the shell center-of-mass radius (R cm) from the downshift of the shock-produced D 3He protons. The observed pR at shock-bang time is substantially higher for implosions, where the laser drive is on until near the compression bang time ('short-coast'), while longer-coasting implosions have lower pR. This corresponds to a much larger temporal difference between the shock- and compression-bang time in the long-coast implosions (~800 ps) than in the short-coast (~400 ps); this will be verified with a future direct bang-time diagnostic. This model-inferred differential bang time contradicts radiation-hydrodynamic simulations, which predict constant 700–800 ps differential independent of coasting time. This result is potentially explained by uncertainties in modeling late-time ablation drive on the capsule. In an ignition experiment, an earlier shock-bang time resulting in an earlier onset of shell deceleration, potentially reducing compression and, thus, fuel pR.« less

Nonlinear 2D arm dynamics in response to continuous and pulse-shaped force perturbations.

PubMed

Happee, Riender; de Vlugt, Erwin; van Vliet, Bart

2015-01-01

Ample evidence exists regarding the nonlinearity of the neuromuscular system but linear models are widely applied to capture postural dynamics. This study quantifies the nonlinearity of human arm postural dynamics applying 2D continuous force perturbations (0.2-40 Hz) inducing three levels of hand displacement (5, 15, 45 mm RMS) followed by force-pulse perturbations inducing large hand displacements (up to 250 mm) in a position task (PT) and a relax task (RT) recording activity of eight shoulder and elbow muscles. The continuous perturbation data were used to analyze the 2D endpoint dynamics in the frequency domain and to identify reflexive and intrinsic parameters of a linear neuromuscular shoulder-elbow model. Subsequently, it was assessed to what extent the large displacements in response to force pulses could be predicted from the 'small amplitude' linear neuromuscular model. Continuous and pulse perturbation responses with varying amplitudes disclosed highly nonlinear effects. In PT, a larger continuous perturbation induced stiffening with a factor of 1.5 attributed to task adaptation evidenced by increased co-contraction and reflexive activity. This task adaptation was even more profound in the pulse responses where reflexes and displacements were strongly affected by the presence and amplitude of preceding continuous perturbations. In RT, a larger continuous perturbation resulted in yielding with a factor of 3.8 attributed to nonlinear mechanical properties as no significant reflexive activity was found. Pulse perturbations always resulted in yielding where a model fitted to the preceding 5-mm continuous perturbations predicted only 37% of the recorded peak displacements in RT and 79% in PT. This demonstrates that linear neuromuscular models, identified using continuous perturbations with small amplitudes, strongly underestimate displacements in pulse-shaped (e.g., impact) loading conditions. The data will be used to validate neuromuscular models including nonlinear muscular (e.g., Hill and Huxley) and reflexive components.

Global 3D radiation-hydrodynamics models of AGB stars. Effects of convection and radial pulsations on atmospheric structures

NASA Astrophysics Data System (ADS)

Freytag, B.; Liljegren, S.; Höfner, S.

2017-04-01

Context. Observations of asymptotic giant branch (AGB) stars with increasing spatial resolution reveal new layers of complexity of atmospheric processes on a variety of scales. Aims: To analyze the physical mechanisms that cause asymmetries and surface structures in observed images, we use detailed 3D dynamical simulations of AGB stars; these simulations self-consistently describe convection and pulsations. Methods: We used the CO5BOLD radiation-hydrodynamics code to produce an exploratory grid of global "star-in-a-box" models of the outer convective envelope and the inner atmosphere of AGB stars to study convection, pulsations, and shock waves and their dependence on stellar and numerical parameters. Results: The model dynamics are governed by the interaction of long-lasting giant convection cells, short-lived surface granules, and strong, radial, fundamental-mode pulsations. Radial pulsations and shorter wavelength, traveling, acoustic waves induce shocks on various scales in the atmosphere. Convection, waves, and shocks all contribute to the dynamical pressure and, thus, to an increase of the stellar radius and to a levitation of material into layers where dust can form. Consequently, the resulting relation of pulsation period and stellar radius is shifted toward larger radii compared to that of non-linear 1D models. The dependence of pulsation period on luminosity agrees well with observed relations. The interaction of the pulsation mode with the non-stationary convective flow causes occasional amplitude changes and phase shifts. The regularity of the pulsations decreases with decreasing gravity as the relative size of convection cells increases. The model stars do not have a well-defined surface. Instead, the light is emitted from a very extended inhomogeneous atmosphere with a complex dynamic pattern of high-contrast features. Conclusions: Our models self-consistently describe convection, convectively generated acoustic noise, fundamental-mode radial pulsations, and atmospheric shocks of various scales, which give rise to complex changing structures in the atmospheres of AGB stars.

Quasi 1D Modeling of Mixed Compression Supersonic Inlets

NASA Technical Reports Server (NTRS)

Kopasakis, George; Connolly, Joseph W.; Paxson, Daniel E.; Woolwine, Kyle J.

2012-01-01

The AeroServoElasticity task under the NASA Supersonics Project is developing dynamic models of the propulsion system and the vehicle in order to conduct research for integrated vehicle dynamic performance. As part of this effort, a nonlinear quasi 1-dimensional model of the 2-dimensional bifurcated mixed compression supersonic inlet is being developed. The model utilizes computational fluid dynamics for both the supersonic and subsonic diffusers. The oblique shocks are modeled utilizing compressible flow equations. This model also implements variable geometry required to control the normal shock position. The model is flexible and can also be utilized to simulate other mixed compression supersonic inlet designs. The model was validated both in time and in the frequency domain against the legacy LArge Perturbation INlet code, which has been previously verified using test data. This legacy code written in FORTRAN is quite extensive and complex in terms of the amount of software and number of subroutines. Further, the legacy code is not suitable for closed loop feedback controls design, and the simulation environment is not amenable to systems integration. Therefore, a solution is to develop an innovative, more simplified, mixed compression inlet model with the same steady state and dynamic performance as the legacy code that also can be used for controls design. The new nonlinear dynamic model is implemented in MATLAB Simulink. This environment allows easier development of linear models for controls design for shock positioning. The new model is also well suited for integration with a propulsion system model to study inlet/propulsion system performance, and integration with an aero-servo-elastic system model to study integrated vehicle ride quality, vehicle stability, and efficiency.

Dynamic Redox Regulation of IL-4 Signaling.

PubMed

Dwivedi, Gaurav; Gran, Margaret A; Bagchi, Pritha; Kemp, Melissa L

2015-11-01

Quantifying the magnitude and dynamics of protein oxidation during cell signaling is technically challenging. Computational modeling provides tractable, quantitative methods to test hypotheses of redox mechanisms that may be simultaneously operative during signal transduction. The interleukin-4 (IL-4) pathway, which has previously been reported to induce reactive oxygen species and oxidation of PTP1B, may be controlled by several other putative mechanisms of redox regulation; widespread proteomic thiol oxidation observed via 2D redox differential gel electrophoresis upon IL-4 treatment suggests more than one redox-sensitive protein implicated in this pathway. Through computational modeling and a model selection strategy that relied on characteristic STAT6 phosphorylation dynamics of IL-4 signaling, we identified reversible protein tyrosine phosphatase (PTP) oxidation as the primary redox regulatory mechanism in the pathway. A systems-level model of IL-4 signaling was developed that integrates synchronous pan-PTP oxidation with ROS-independent mechanisms. The model quantitatively predicts the dynamics of IL-4 signaling over a broad range of new redox conditions, offers novel hypotheses about regulation of JAK/STAT signaling, and provides a framework for interrogating putative mechanisms involving receptor-initiated oxidation.

Dynamic Redox Regulation of IL-4 Signaling

PubMed Central

Dwivedi, Gaurav; Gran, Margaret A.; Bagchi, Pritha; Kemp, Melissa L.

2015-01-01

Quantifying the magnitude and dynamics of protein oxidation during cell signaling is technically challenging. Computational modeling provides tractable, quantitative methods to test hypotheses of redox mechanisms that may be simultaneously operative during signal transduction. The interleukin-4 (IL-4) pathway, which has previously been reported to induce reactive oxygen species and oxidation of PTP1B, may be controlled by several other putative mechanisms of redox regulation; widespread proteomic thiol oxidation observed via 2D redox differential gel electrophoresis upon IL-4 treatment suggests more than one redox-sensitive protein implicated in this pathway. Through computational modeling and a model selection strategy that relied on characteristic STAT6 phosphorylation dynamics of IL-4 signaling, we identified reversible protein tyrosine phosphatase (PTP) oxidation as the primary redox regulatory mechanism in the pathway. A systems-level model of IL-4 signaling was developed that integrates synchronous pan-PTP oxidation with ROS-independent mechanisms. The model quantitatively predicts the dynamics of IL-4 signaling over a broad range of new redox conditions, offers novel hypotheses about regulation of JAK/STAT signaling, and provides a framework for interrogating putative mechanisms involving receptor-initiated oxidation. PMID:26562652

Nonlinear Chemical Dynamics and Synchronization

NASA Astrophysics Data System (ADS)

Li, Ning

Alan Turing's work on morphogenesis, more than half a century ago, continues to motivate and inspire theoretical and experimental biologists even today. That said, there are very few experimental systems for which Turing's theory is applicable. In this thesis we present an experimental reaction-diffusion system ideally suited for testing Turing's ideas in synthetic "cells" consisting of microfluidically produced surfactant-stabilized emulsions in which droplets containing the Belousov-Zhabotinsky (BZ) oscillatory chemical reactants are dispersed in oil. The BZ reaction has become the prototype of nonlinear dynamics in chemistry and a preferred system for exploring the behavior of coupled nonlinear oscillators. Our system consists of a surfactant stabilized monodisperse emulsion of drops of aqueous BZ solution dispersed in a continuous phase of oil. In contrast to biology, here the chemistry is understood, rate constants are measured and interdrop coupling is purely diffusive. We explore a large set of parameters through control of rate constants, drop size, spacing, and spatial arrangement of the drops in lines and rings in one-dimension (1D) and hexagonal arrays in two-dimensions (2D). The Turing model is regarded as a metaphor for morphogenesis in biology but not for prediction. Here, we develop a quantitative and falsifiable reaction-diffusion model that we experimentally test with synthetic cells. We quantitatively establish the extent to which the Turing model in 1D describes both stationary pattern formation and temporal synchronization of chemical oscillators via reaction-diffusion and in 2D demonstrate that chemical morphogenesis drives physical differentiation in synthetic cells.

Grounding line dynamics inferred from a 3D full-Stokes model solving the contact problem

NASA Astrophysics Data System (ADS)

Favier, Lionel; Gagliardini, Olivier; Durand, Gael; Zwinger, Thomas

2010-05-01

The mass balance of marine ice-sheets, such as the West Antarctic Ice Sheet, is mostly controlled by their grounding line dynamics. Most numerical models simulating marine ice-sheets involve simplifications and do not include all the stress gradients. First results obtained with a 3D full-Stokes model for the grounded ice-sheet / floating ice-shelf transition, using the finite-element code Elmer/Ice, are presented. The initial geometry, which takes into account a dome and a calving front, has been laterally extruded from a previously investigated 2D flowline geometry. The grounding line migration is computed by solving the contact problem between the ice and the rigid downward sloping bedrock, where a non linear friction law is applied in the two horizontal directions. The evolutions of the sea-air and sea-ice interfaces are determined by the solution of a local transport equation. The consistency between the 3D model and the analogous results of the flowline model is shown by comparing the results in the basic extruded case, with no normal flux through lateral boundaries. Thereafter, spatially non uniform perturbations are introduced, to simulate the grounding line dynamics under fully three-dimensional perturbations.

Product development: using a 3D computer model to optimize the stability of the Rocket powered wheelchair.

PubMed

Pinkney, S; Fernie, G

2001-01-01

A three-dimensional (3D) lumped-parameter model of a powered wheelchair was created to aid the development of the Rocket prototype wheelchair and to help explore the effect of innovative design features on its stability. The model was developed using simulation software, specifically Working Model 3D. The accuracy of the model was determined by comparing both its static stability angles and dynamic behavior as it passed down a 4.8-cm (1.9") road curb at a heading of 45 degrees with the performance of the actual wheelchair. The model's predictions of the static stability angles in the forward, rearward, and lateral directions were within 9.3, 7.1, and 3.8% of the measured values, respectively. The average absolute error in the predicted position of the wheelchair as it moved down the curb was 2.2 cm/m (0.9" per 3'3") traveled. The accuracy was limited by the inability to model soft bodies, the inherent difficulties in modeling a statically indeterminate system, and the computing time. Nevertheless, it was found to be useful in investigating the effect of eight design alterations on the lateral stability of the wheelchair. Stability was quantified by determining the static lateral stability angles and the maximum height of a road curb over which the wheelchair could successfully drive on a diagonal heading. The model predicted that the stability was more dependent on the configuration of the suspension system than on the dimensions and weight distribution of the wheelchair. Furthermore, for the situations and design alterations studied, predicted improvements in static stability were not correlated with improvements in dynamic stability.

A water balance model to estimate flow through the Old and Middle River corridor

USGS Publications Warehouse

Andrews, Stephen W.; Gross, Edward S.; Hutton, Paul H.

2016-01-01

We applied a water balance model to predict tidally averaged (subtidal) flows through the Old River and Middle River corridor in the Sacramento–San Joaquin Delta. We reviewed the dynamics that govern subtidal flows and water levels and adopted a simplified representation. In this water balance approach, we estimated ungaged flows as linear functions of known (or specified) flows. We assumed that subtidal storage within the control volume varies because of fortnightly variation in subtidal water level, Delta inflow, and barometric pressure. The water balance model effectively predicts subtidal flows and approaches the accuracy of a 1–D Delta hydrodynamic model. We explore the potential to improve the approach by representing more complex dynamics and identify possible future improvements.

Improved Large-Scale Inundation Modelling by 1D-2D Coupling and Consideration of Hydrologic and Hydrodynamic Processes - a Case Study in the Amazon

NASA Astrophysics Data System (ADS)

Hoch, J. M.; Bierkens, M. F.; Van Beek, R.; Winsemius, H.; Haag, A.

2015-12-01

Understanding the dynamics of fluvial floods is paramount to accurate flood hazard and risk modeling. Currently, economic losses due to flooding constitute about one third of all damage resulting from natural hazards. Given future projections of climate change, the anticipated increase in the World's population and the associated implications, sound knowledge of flood hazard and related risk is crucial. Fluvial floods are cross-border phenomena that need to be addressed accordingly. Yet, only few studies model floods at the large-scale which is preferable to tiling the output of small-scale models. Most models cannot realistically model flood wave propagation due to a lack of either detailed channel and floodplain geometry or the absence of hydrologic processes. This study aims to develop a large-scale modeling tool that accounts for both hydrologic and hydrodynamic processes, to find and understand possible sources of errors and improvements and to assess how the added hydrodynamics affect flood wave propagation. Flood wave propagation is simulated by DELFT3D-FM (FM), a hydrodynamic model using a flexible mesh to schematize the study area. It is coupled to PCR-GLOBWB (PCR), a macro-scale hydrological model, that has its own simpler 1D routing scheme (DynRout) which has already been used for global inundation modeling and flood risk assessments (GLOFRIS; Winsemius et al., 2013). A number of model set-ups are compared and benchmarked for the simulation period 1986-1996: (0) PCR with DynRout; (1) using a FM 2D flexible mesh forced with PCR output and (2) as in (1) but discriminating between 1D channels and 2D floodplains, and, for comparison, (3) and (4) the same set-ups as (1) and (2) but forced with observed GRDC discharge values. Outputs are subsequently validated against observed GRDC data at Óbidos and flood extent maps from the Dartmouth Flood Observatory. The present research constitutes a first step into a globally applicable approach to fully couple hydrologic with hydrodynamic computations while discriminating between 1D-channels and 2D-floodplains. Such a fully-fledged set-up would be able to provide higher-order flood hazard information, e.g. time to flooding and flood duration, ultimately leading to improved flood risk assessment and management at the large scale.

Soliton cellular automaton associated with Dn(1)-crystal B2,s

NASA Astrophysics Data System (ADS)

Misra, Kailash C.; Wilson, Evan A.

2013-04-01

A solvable vertex model in ferromagnetic regime gives rise to a soliton cellular automaton which is a discrete dynamical system in which site variables take on values in a finite set. We study the scattering of a class of soliton cellular automata associated with the U_q(D_n^{(1)})-perfect crystal B2, s. We calculate the combinatorial R matrix for all elements of B2, s ⊗ B2, 1. In particular, we show that the scattering rule for our soliton cellular automaton can be identified with the combinatorial R matrix for U_q(A_1^{(1)}) oplus U_q(D_{n-2}^{(1)})-crystals.

Molecular dynamic simulations of selective self-diffusion of CH4/CO2/H2O/N2 in coal

NASA Astrophysics Data System (ADS)

Song, Y.; Jiang, B.; Li, F. L.

2017-06-01

The self-diffusion coefficients (D) of CH4/CO2/H2O/N2 at a relatively broad range of temperatures(298.15∼ 458.15K)and pressures (1∼6MPa) under the NPT, NPH, NVE, and NVT ensembles were obtained after the calculations of molecular mechanics(MM), annealing kinetics(AK), giant canonical Monte Carlo(GCMC), and molecular dynamics (MD) based on Wiser bituminous coal model (WM). The Ds of the adsorbates at the saturated adsorption configurations are D CH4418K. The average swelling ratios manifest as H2O (14.7∼35.18%)>CO2 (13.38∼32.25%)>CH4 (15.35∼23.71%)> N2 (11.47∼22.14%) (NPH, 1∼6MPa). There exits differences in D, swelling ratios and E among various ensembles, indicating that the selection of ensembles has an important influence on the MD calculations for self-diffusion coefficients.

Measuring single-cell gene expression dynamics in bacteria using fluorescence time-lapse microscopy

PubMed Central

Young, Jonathan W; Locke, James C W; Altinok, Alphan; Rosenfeld, Nitzan; Bacarian, Tigran; Swain, Peter S; Mjolsness, Eric; Elowitz, Michael B

2014-01-01

Quantitative single-cell time-lapse microscopy is a powerful method for analyzing gene circuit dynamics and heterogeneous cell behavior. We describe the application of this method to imaging bacteria by using an automated microscopy system. This protocol has been used to analyze sporulation and competence differentiation in Bacillus subtilis, and to quantify gene regulation and its fluctuations in individual Escherichia coli cells. The protocol involves seeding and growing bacteria on small agarose pads and imaging the resulting microcolonies. Images are then reviewed and analyzed using our laboratory's custom MATLAB analysis code, which segments and tracks cells in a frame-to-frame method. This process yields quantitative expression data on cell lineages, which can illustrate dynamic expression profiles and facilitate mathematical models of gene circuits. With fast-growing bacteria, such as E. coli or B. subtilis, image acquisition can be completed in 1 d, with an additional 1–2 d for progressing through the analysis procedure. PMID:22179594

Report of Combat Consumption Modeling Improvement Panel.

DTIC Science & Technology

1980-07-01

within a static frame- work , and so may require the use of a dynamic approach. 5. Navy Methodologies ( Less Risk) Like the Air Force, the Navy uses a...mda~id iw Cumr MOAN3 70 C 620 Ib9 Umplmmut d6 Um. IN PWmAN d WM A PaW dme adn hiSses by Onbs ds dmu~m. p.1Mm d6 tga agmey. UNCLASSIFIED lecumV...by ,the panel to be important, in detail. In many areas, the panel believes that the caveats and recommendations for future work presented In the DoD

Coupled 1-D sewer and street networks and 2-D flooding model to rapidly evaluate surface inundation

NASA Astrophysics Data System (ADS)

Kao, Hong-Ming; Hsu, Hao-Ming

2017-04-01

Flash floods have occurred frequently in the urban areas around the world and cause the infrastructure and people living to expose continuously in the high risk level of pluvial flooding. According to historical surveys, the major reasons of severe surface inundations in the urban areas can be attributed to heavy rainfall in the short time and/or drainage system failure. In order to obtain real-time flood forecasting with high accuracy and less uncertainty, an appropriate system for predicting floods is necessary. For the reason, this study coupled 1-D sewer and street networks and 2-D flooding model as an operational modelling system for rapidly evaluating surface inundation. The proposed system is constructed by three significant components: (1) all the rainfall-runoff of a sub-catchment collected via gullies is simulated by the RUNOFF module of the Storm Water Management Model (SWMM); (2) and directly drained to the 1-D sewer and street networks via manholes as inflow discharges to conduct flow routing by using the EXTRAN module of SWMM; (3) after the 1-D simulations, the surcharges from manholes are considered as point sources in 2-D overland flow simulations that are executed by the WASH123D model. It can thus be used for urban flood modelling that reflects the rainfall-runoff processes, and the dynamic flow interactions between the storm sewer system and the ground surface in urban areas. In the present study, we adopted the Huwei Science and Technology Park, located in the south-western part of Taiwan, as the demonstration area because of its high industrial values. The region has an area about 1 km2 with approximately 1 km in both length and width. It is as isolated urban drainage area in which there is a complete sewer system that collects the runoff and drains to the detention pond. Based on the simulated results, the proposed modelling system was found that the simulated floods fit to the survey records because the physical rainfall-runoff phenomena in urban environment were better reflected. Keywords: SWMM, WASH123D, surface inundation, real-time.

Integrated Navigation, Guidance, and Control of Missile Systems: 3-D Dynamic Model

DTIC Science & Technology

2013-02-01

i w.r.t j in fixed axis. : uuu jiij  x-velocity of vehicle i w.r.t j in fixed axis. :vvv jiij  y-velocity of vehicle i w.r.t j in fixed...d  jiij  jiij uuu  jiij aaa  Translational Kinematics 2 2 1 ij T ijij xxR     ijijij RRR̂

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.

A Generic Modeling Approach to Biomass Dynamics of Sagittaria latifolia and Spartina alterniflora

DTIC Science & Technology

2011-01-01

ammonium nitrate pulse of the growth and elemental composition of natural stands of Spartina alterniflora and Juncus roemerianus. American Journal of...calibration values become available. This modelling approach was applied to submersed aquatic vegetation (SAV) also (Best and Boyd 2008). The approach is... the models. The DVS is dimensionless and its value increases gradually within a growing season. The development rate (DVR) has the dimension d-1

Spin-lattice relaxation study of the methyl proton dynamics in solid 9,10-dimethyltriptycene (DMT).

PubMed

Piślewski, N; Tritt-Goc, J; Bielejewski, M; Rachocki, A; Ratajczyk, T; Szymański, S

2009-06-01

Proton spin-lattice relaxation studies are performed for powder samples of 9,10-dimethyltriptycene (DMT) and its isotopomer DMT-d(12) in which all the non-methyl protons in the molecule are replaced by deuterons. The relaxation data are interpreted in terms of the conventional relaxation theory based on the random jump model in which the Pauli correlations between the relevant spin and torsional states are discarded. The Arrhenius activation energies, obtained from the relaxation data, 25.3 and 24.8 kJ mol(-1) for DMT and DMT-d(12), respectively, are very high as for the methyl groups. The validity of the jump model in the present case is considered from the perspective of Haupt theory in which the Pauli principle is explicitly invoked. To this purpose, the dynamic quantities entering the Haupt model are reinterpreted in the spirit of the damped quantum rotation (DQR) approach introduced recently for the purpose of NMR lineshape studies of hindered molecular rotators. Theoretical modelling of the relevant methyl group dynamics, based on the DQR theory, was performed. From these calculations it is inferred that direct assessments of the torsional barrier heights, based on the Arrhenius activation energies extracted from relaxation data, should be treated with caution.

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

NASA Astrophysics Data System (ADS)

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

2011-09-01

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

Specification Technology Guidelines.

DTIC Science & Technology

1985-08-01

Chicago, Ill., October 27-31, 1980. 0. Marca , D. and D. Thornhill, "Modeling Software Configurability Require- ments," in Requirements Engineering...Environments, ed. Y. Ohno, pp. 51- 58, North-Holland Publishing Company, 1082. B-7 L7 - 0 Marca , D. and C. McGowan, "Static and Dynamic Data Modeling for

Untangling Basal Ganglia Network Dynamics and Function: Role of Dopamine Depletion and Inhibition Investigated in a Spiking Network Model

PubMed Central

2016-01-01

Abstract The basal ganglia are a crucial brain system for behavioral selection, and their function is disturbed in Parkinson’s disease (PD), where neurons exhibit inappropriate synchronization and oscillations. We present a spiking neural model of basal ganglia including plausible details on synaptic dynamics, connectivity patterns, neuron behavior, and dopamine effects. Recordings of neuronal activity in the subthalamic nucleus and Type A (TA; arkypallidal) and Type I (TI; prototypical) neurons in globus pallidus externa were used to validate the model. Simulation experiments predict that both local inhibition in striatum and the existence of an indirect pathway are important for basal ganglia to function properly over a large range of cortical drives. The dopamine depletion–induced increase of AMPA efficacy in corticostriatal synapses to medium spiny neurons (MSNs) with dopamine receptor D2 synapses (CTX-MSN D2) and the reduction of MSN lateral connectivity (MSN–MSN) were found to contribute significantly to the enhanced synchrony and oscillations seen in PD. Additionally, reversing the dopamine depletion–induced changes to CTX–MSN D1, CTX–MSN D2, TA–MSN, and MSN–MSN couplings could improve or restore basal ganglia action selection ability. In summary, we found multiple changes of parameters for synaptic efficacy and neural excitability that could improve action selection ability and at the same time reduce oscillations. Identification of such targets could potentially generate ideas for treatments of PD and increase our understanding of the relation between network dynamics and network function. PMID:28101525

Integrating flood modelling in a hydrological catchment model: flow approximations and spatial resolution.

NASA Astrophysics Data System (ADS)

van den Bout, Bastian; Jetten, Victor

2017-04-01

Within hydrological models, flow approximations are commonly used to reduce computation time. The validity of these approximations is strongly determined by flow height, flow velocity, the spatial resolution of the model, and by the manner in which flow routing is implemented. The assumptions of these approximations can furthermore limit emergent behavior, and influence flow behavior under space-time scaling. In this presentation, the validity and performance of the kinematic, diffusive and dynamic flow approximations are investigated for use in a catchment-based flood model. Particularly, the validity during flood events and for varying spatial resolutions is investigated. The OpenLISEM hydrological model is extended to implement these flow approximations and channel flooding based on dynamic flow. The kinematic routing uses a predefined converging flow network, the diffusive and dynamic routing uses a 2D flow solution over a DEM. The channel flow in all cases is a 1D kinematic wave approximation. The flow approximations are used to recreate measured discharge in three catchments of different size in China, Spain and Italy, among which is the hydrograph of the 2003 flood event in the Fella river basin (Italy). Furthermore, spatial resolutions are varied for the flood simulation in order to investigate the influence of spatial resolution on these flow approximations. Results show that the kinematic, diffusive and dynamic flow approximation provide least to highest accuracy, respectively, in recreating measured temporal variation of the discharge. Kinematic flow, which is commonly used in hydrological modelling, substantially over-estimates hydrological connectivity in the simulations with a spatial resolution of below 30 meters. Since spatial resolutions of models have strongly increased over the past decades, usage of routed kinematic flow should be reconsidered. In the case of flood events, spatial modelling of kinematic flow substantially over-estimates hydrological connectivity and flow concentration, leading to significant errors. The combination of diffusive or dynamic overland flow and dynamic channel flooding provides high accuracy in recreating the 2003 Fella river flood event. Finally, flow approximations substantially influenced the predictive potential of the (flash) flood model.

Modeling the Structure and Dynamics of Dwarf Spheroidal Galaxies with Dark Matter and Tides

NASA Astrophysics Data System (ADS)

Muñoz, Ricardo R.; Majewski, Steven R.; Johnston, Kathryn V.

2008-05-01

We report the results of N-body simulations of disrupting satellites aimed at exploring whether the observed features of dSphs can be accounted for with simple, mass-follows-light (MFL) models including tidal disruption. As a test case, we focus on the Carina dwarf spheroidal (dSph), which presently is the dSph system with the most extensive data at large radius. We find that previous N-body, MFL simulations of dSphs did not sufficiently explore the parameter space of satellite mass, density, and orbital shape to find adequate matches to Galactic dSph systems, whereas with a systematic survey of parameter space we are able to find tidally disrupting, MFL satellite models that rather faithfully reproduce Carina's velocity profile, velocity dispersion profile, and projected density distribution over its entire sampled radius. The successful MFL model satellites have very eccentric orbits, currently favored by CDM models, and central velocity dispersions that still yield an accurate representation of the bound mass and observed central M/L ~ 40 of Carina, despite inflation of the velocity dispersion outside the dSph core by unbound debris. Our survey of parameter space also allows us to address a number of commonly held misperceptions of tidal disruption and its observable effects on dSph structure and dynamics. The simulations suggest that even modest tidal disruption can have a profound effect on the observed dynamics of dSph stars at large radii. Satellites that are well described by tidally disrupting MFL models could still be fully compatible with ΛCDM if, for example, they represent a later stage in the evolution of luminous subhalos.

2D-Raman-THz spectroscopy: A sensitive test of polarizable water models

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

Hamm, Peter, E-mail: peter.hamm@chem.uzh.ch

2014-11-14

In a recent paper, the experimental 2D-Raman-THz response of liquid water at ambient conditions has been presented [J. Savolainen, S. Ahmed, and P. Hamm, Proc. Natl. Acad. Sci. U. S. A. 110, 20402 (2013)]. Here, all-atom molecular dynamics simulations are performed with the goal to reproduce the experimental results. To that end, the molecular response functions are calculated in a first step, and are then convoluted with the laser pulses in order to enable a direct comparison with the experimental results. The molecular dynamics simulation are performed with several different water models: TIP4P/2005, SWM4-NDP, and TL4P. As polarizability is essentialmore » to describe the 2D-Raman-THz response, the TIP4P/2005 water molecules are amended with either an isotropic or a anisotropic polarizability a posteriori after the molecular dynamics simulation. In contrast, SWM4-NDP and TL4P are intrinsically polarizable, and hence the 2D-Raman-THz response can be calculated in a self-consistent way, using the same force field as during the molecular dynamics simulation. It is found that the 2D-Raman-THz response depends extremely sensitively on details of the water model, and in particular on details of the description of polarizability. Despite the limited time resolution of the experiment, it could easily distinguish between various water models. Albeit not perfect, the overall best agreement with the experimental data is obtained for the TL4P water model.« less

Determination of Scaled Wind Turbine Rotor Characteristics from Three Dimensional RANS Calculations

NASA Astrophysics Data System (ADS)

Burmester, S.; Gueydon, S.; Make, M.

2016-09-01

Previous studies have shown the importance of 3D effects when calculating the performance characteristics of a scaled down turbine rotor [1-4]. In this paper the results of 3D RANS (Reynolds-Averaged Navier-Stokes) computations by Make and Vaz [1] are taken to calculate 2D lift and drag coefficients. These coefficients are assigned to FAST (Blade Element Momentum Theory (BEMT) tool from NREL) as input parameters. Then, the rotor characteristics (power and thrust coefficients) are calculated using BEMT. This coupling of RANS and BEMT was previously applied by other parties and is termed here the RANS-BEMT coupled approach. Here the approach is compared to measurements carried out in a wave basin at MARIN applying Froude scaled wind, and the direct 3D RANS computation. The data of both a model and full scale wind turbine are used for the validation and verification. The flow around a turbine blade at full scale has a more 2D character than the flow properties around a turbine blade at model scale (Make and Vaz [1]). Since BEMT assumes 2D flow behaviour, the results of the RANS-BEMT coupled approach agree better with the results of the CFD (Computational Fluid Dynamics) simulation at full- than at model-scale.

Patient-specific CFD simulation of intraventricular haemodynamics based on 3D ultrasound imaging.

PubMed

Bavo, A M; Pouch, A M; Degroote, J; Vierendeels, J; Gorman, J H; Gorman, R C; Segers, P

2016-09-09

The goal of this paper is to present a computational fluid dynamic (CFD) model with moving boundaries to study the intraventricular flows in a patient-specific framework. Starting from the segmentation of real-time transesophageal echocardiographic images, a CFD model including the complete left ventricle and the moving 3D mitral valve was realized. Their motion, known as a function of time from the segmented ultrasound images, was imposed as a boundary condition in an Arbitrary Lagrangian-Eulerian framework. The model allowed for a realistic description of the displacement of the structures of interest and for an effective analysis of the intraventricular flows throughout the cardiac cycle. The model provides detailed intraventricular flow features, and highlights the importance of the 3D valve apparatus for the vortex dynamics and apical flow. The proposed method could describe the haemodynamics of the left ventricle during the cardiac cycle. The methodology might therefore be of particular importance in patient treatment planning to assess the impact of mitral valve treatment on intraventricular flow dynamics.

Establishment and verification of three-dimensional dynamic model for heavy-haul train-track coupled system

NASA Astrophysics Data System (ADS)

Liu, Pengfei; Zhai, Wanming; Wang, Kaiyun

2016-11-01

For the long heavy-haul train, the basic principles of the inter-vehicle interaction and train-track dynamic interaction are analysed firstly. Based on the theories of train longitudinal dynamics and vehicle-track coupled dynamics, a three-dimensional (3-D) dynamic model of the heavy-haul train-track coupled system is established through a modularised method. Specifically, this model includes the subsystems such as the train control, the vehicle, the wheel-rail relation and the line geometries. And for the calculation of the wheel-rail interaction force under the driving or braking conditions, the large creep phenomenon that may occur within the wheel-rail contact patch is considered. For the coupler and draft gear system, the coupler forces in three directions and the coupler lateral tilt angles in curves are calculated. Then, according to the characteristics of the long heavy-haul train, an efficient solving method is developed to improve the computational efficiency for such a large system. Some basic principles which should be followed in order to meet the requirement of calculation accuracy are determined. Finally, the 3-D train-track coupled model is verified by comparing the calculated results with the running test results. It is indicated that the proposed dynamic model could simulate the dynamic performance of the heavy-haul train well.

Galerkin CFD solvers for use in a multi-disciplinary suite for modeling advanced flight vehicles

NASA Astrophysics Data System (ADS)

Moffitt, Nicholas J.

This work extends existing Galerkin CFD solvers for use in a multi-disciplinary suite. The suite is proposed as a means of modeling advanced flight vehicles, which exhibit strong coupling between aerodynamics, structural dynamics, controls, rigid body motion, propulsion, and heat transfer. Such applications include aeroelastics, aeroacoustics, stability and control, and other highly coupled applications. The suite uses NASA STARS for modeling structural dynamics and heat transfer. Aerodynamics, propulsion, and rigid body dynamics are modeled in one of the five CFD solvers below. Euler2D and Euler3D are Galerkin CFD solvers created at OSU by Cowan (2003). These solvers are capable of modeling compressible inviscid aerodynamics with modal elastics and rigid body motion. This work reorganized these solvers to improve efficiency during editing and at run time. Simple and efficient propulsion models were added, including rocket, turbojet, and scramjet engines. Viscous terms were added to the previous solvers to create NS2D and NS3D. The viscous contributions were demonstrated in the inertial and non-inertial frames. Variable viscosity (Sutherland's equation) and heat transfer boundary conditions were added to both solvers but not verified in this work. Two turbulence models were implemented in NS2D and NS3D: Spalart-Allmarus (SA) model of Deck, et al. (2002) and Menter's SST model (1994). A rotation correction term (Shur, et al., 2000) was added to the production of turbulence. Local time stepping and artificial dissipation were adapted to each model. CFDsol is a Taylor-Galerkin solver with an SA turbulence model. This work improved the time accuracy, far field stability, viscous terms, Sutherland?s equation, and SA model with NS3D as a guideline and added the propulsion models from Euler3D to CFDsol. Simple geometries were demonstrated to utilize current meshing and processing capabilities. Air-breathing hypersonic flight vehicles (AHFVs) represent the ultimate application of the suite. The current models are accurate at low supersonic speed and reasonable for engineering approximation at hypersonic speeds. Improvements to extend the models fully into the hypersonic regime are given in the Recommendations section.

Background history and cosmic perturbations for a general system of self-conserved dynamical dark energy and matter

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

Gómez-Valent, Adrià; Karimkhani, Elahe; Solà, Joan, E-mail: adriagova@ecm.ub.edu, E-mail: e.karimkhani91@basu.ac.ir, E-mail: sola@ecm.ub.edu

We determine the Hubble expansion and the general cosmic perturbation equations for a general system consisting of self-conserved matter, ρ{sub m}, and self-conserved dark energy (DE), ρ{sub D}. While at the background level the two components are non-interacting, they do interact at the perturbations level. We show that the coupled system of matter and DE perturbations can be transformed into a single, third order, matter perturbation equation, which reduces to the (derivative of the) standard one in the case that the DE is just a cosmological constant. As a nontrivial application we analyze a class of dynamical models whose DEmore » density ρ{sub D}(H) consists of a constant term, C{sub 0}, and a series of powers of the Hubble rate. These models were previously analyzed from the point of view of dynamical vacuum models, but here we treat them as self-conserved DE models with a dynamical equation of state. We fit them to the wealth of expansion history and linear structure formation data and compare their fit quality with that of the concordance ΛCDM model. Those with C{sub 0}=0 include the so-called ''entropic-force'' and ''QCD-ghost'' DE models, as well as the pure linear model ρ{sub D}∼H, all of which appear strongly disfavored. The models with C{sub 0}≠0 , in contrast, emerge as promising dynamical DE candidates whose phenomenological performance is highly competitive with the rigid Λ-term inherent to the ΛCDM.« less

A High-resolution 3D Geodynamical Model of the Present-day India-Asia Collision System

NASA Astrophysics Data System (ADS)

Kaus, B.; Baumann, T.

2015-12-01

We present a high-resolution, 3D geodynamic model of the present-day India-Asia collision system. The model is separated into multiple tectonic blocks, for which we estimate the first order rheological properties and the impact on the dynamics of the collision system. This is done by performing systematic simulations with different rheologies to minimize the misfit to observational constraints such as the GPS-velocity field. The simulations are performed with the parallel staggered grid FD code LaMEM using a numerical resolution of at least 512x512x256 cells to resolve dynamically important shear zones reasonably well. A fundamental part of this study is the reconstruction of the 3D present-day geometry of Tibet and the adjacent regions. Our interpretations of crust and mantle lithosphere geometry are jointly based on a globally available shear wave tomography (Schaeffer and Lebedev, 2013) and the Crust 1.0 model (Laske et al. http://igppweb.ucsd.edu/~gabi/crust1.html). We regionally refined and modified our interpretations based on seismicity distributions and focal mechanisms and incorporated regional receiver function studies to improve the accuracy of the Moho in particular. Results suggest that we can identify at least one "best-fit" solution in terms of rheological model properties that reproduces the observed velocity field reasonably well, including the strong rotation of the GPS velocity around the eastern syntax of the Himalaya. We also present model co-variances to illustrate the trade-offs between the rheological model parameters, their respective uncertainties, and the model fit. Schaeffer, A.J., Lebedev, S., 2013. Global shear speed structure of the upper mantle and transition zone. Geophysical Journal International 194, 417-449. doi:10.1093/gji/ggt095

The evolution of void-filled cosmological structures

NASA Technical Reports Server (NTRS)

Regos, Eniko; Geller, Margaret J.

1991-01-01

1D, 2D, and 3D simulations are used here to investigate the salient features in the evolution of void-filled cosmological structures in universes with arbitrary values of Omega. It is found that the growth of a void as a function of time decreases significantly at the time corresponding to Omega = 0.5. In models constructed in 2D and 3D, suitable initial conditions lead to cellular structure with faceted voids similar to those observed in redshift surveys. Matter compressed to planes flows more rapidly toward condensations at the intersections than would be expected for spherical infall. The peculiar streaming velocities for void diameters of 5000 km/s should be observable. The simulations provide a more physical basis and dynamics for the bubbly and Voronois tesselation models used to derive statistical properties of cellular large-scale structure.

An Idealized Model of Plant and Soil Dynamics

NASA Astrophysics Data System (ADS)

Burg, David; Malkinson, Dan; Wittenberg, Lea

2014-05-01

Following wildfire events the landscape commonly becomes denuded of vegetation cover, resulting in systems prone to soil loss and degradation. In this context soil dynamics are an intricate process balanced between pedogenesis, which is a relatively slow process and erosion which depends on many inert (e.g. soil texture, slope, precipitation and wind) and biological factors such as vegetation properties, grazing intensity, and human disturbance. We develop a simple homogenous, spatially implicit, theoretical model of the global dynamics of the interactions between vegetation and soil using a system of two nonlinear differential equations describing this interdependence, assuming a double feedback between them - plants control erosion and soil availability facilitates plants growth: ( ) dV- -K-- dt = rV K - 1+ aS - V (1) dS-= σ - ɛSe-cT dt (2) where V and S represent vegetation cover and soil availability, respectively. Vegetation growth is similar to the classical logistic model with a growth rate of r(yr1), however, the "carrying capacity" (K) is dependent on soil availability (a1 is the amount of soil where V is reduced by half). Soil influxes at a constant rate σ(mm×yr1) and is eroded at a constant rategɛ (yr-1), while vegetation abates this process modeled as a decreasing exponent as the effectiveness of vegetation in reducing soil erosion (c). Parameter values were chosen from a variable range found in the literature: r=0.01 yr1, K=75%, a1=1, σ=1 mm×yr1, ɛ=0.1 yr1, c=0.08. Complex properties emerge from this model. At certain parameter values (cK≤4) the model predicts one of two steady states - full recovery of vegetation cover or a degraded barren system. However, at certain boundary conditions (cK>4 and Λ1 ≤ σ/ɛ ≤ Λ2, see Article for terms of Λ1 and Λ2) bistability may be observed. We also show that erosion seems to be the determining factor in this system, and we identify the threshold values from which beyond the systems become unstable. The model predicts that certain ecosystems will be highly stable in one of two states, while others might be bistable transitioning between these two states through perturbations. This is an indicator of hysteresis, possibly indicating the ability of the system to shift leading to sudden and dramatic changes; formalizing the conceptual model shown by Davenport et al. (1998) and others. Following the establishment of these interrelationships, the role of repeated disturbances, such as wildfires, was assessed with numerical analysis in determining the long term dynamics of coupled soil-vegetation systems.

Brane-World Gravity.

PubMed

Maartens, Roy; Koyama, Kazuya

2010-01-01

The observable universe could be a 1+3-surface (the "brane") embedded in a 1+3+ d -dimensional spacetime (the "bulk"), with Standard Model particles and fields trapped on the brane while gravity is free to access the bulk. At least one of the d extra spatial dimensions could be very large relative to the Planck scale, which lowers the fundamental gravity scale, possibly even down to the electroweak (∼ TeV) level. This revolutionary picture arises in the framework of recent developments in M theory. The 1+10-dimensional M theory encompasses the known 1+9-dimensional superstring theories, and is widely considered to be a promising potential route to quantum gravity. At low energies, gravity is localized at the brane and general relativity is recovered, but at high energies gravity "leaks" into the bulk, behaving in a truly higher-dimensional way. This introduces significant changes to gravitational dynamics and perturbations, with interesting and potentially testable implications for high-energy astrophysics, black holes, and cosmology. Brane-world models offer a phenomenological way to test some of the novel predictions and corrections to general relativity that are implied by M theory. This review analyzes the geometry, dynamics and perturbations of simple brane-world models for cosmology and astrophysics, mainly focusing on warped 5-dimensional brane-worlds based on the Randall-Sundrum models. We also cover the simplest brane-world models in which 4-dimensional gravity on the brane is modified at low energies - the 5-dimensional Dvali-Gabadadze-Porrati models. Then we discuss co-dimension two branes in 6-dimensional models.

Spatiotemporal Dynamics of Insulitis in Human Type 1 Diabetes

PubMed Central

Wedgwood, Kyle C. A.; Richardson, Sarah J.; Morgan, Noel G.; Tsaneva-Atanasova, Krasimira

2016-01-01

Type 1 diabetes (T1D) is an auto-immune disease characterized by the selective destruction of the insulin secreting beta cells in the pancreas during an inflammatory phase known as insulitis. Patients with T1D are typically dependent on the administration of externally provided insulin in order to manage blood glucose levels. Whilst technological developments have significantly improved both the life expectancy and quality of life of these patients, an understanding of the mechanisms of the disease remains elusive. Animal models, such as the NOD mouse model, have been widely used to probe the process of insulitis, but there exist very few data from humans studied at disease onset. In this manuscript, we employ data from human pancreases collected close to the onset of T1D and propose a spatio-temporal computational model for the progression of insulitis in human T1D, with particular focus on the mechanisms underlying the development of insulitis in pancreatic islets. This framework allows us to investigate how the time-course of insulitis progression is affected by altering key parameters, such as the number of the CD20+ B cells present in the inflammatory infiltrate, which has recently been proposed to influence the aggressiveness of the disease. Through the analysis of repeated simulations of our stochastic model, which track the number of beta cells within an islet, we find that increased numbers of B cells in the peri-islet space lead to faster destruction of the beta cells. We also find that the balance between the degradation and repair of the basement membrane surrounding the islet is a critical component in governing the overall destruction rate of the beta cells and their remaining number. Our model provides a framework for continued and improved spatio-temporal modeling of human T1D. PMID:28082906

Information Processing in Medical Imaging Meeting (IPMI)

DTIC Science & Technology

1993-09-30

Rousy. France 8:40 Bayesian Identification of a Physiological Model in Dynamic Scintigraphic Data M. Samal . M. Karny. D. Zahalka. Charles Univ.. Prague...5986 200 1st St. SW xcpan@rainbow.uchicago.edu Rochester, MN 55905 USA (Ph) 507-284-4937 (Fax) 507-284-1632 rar@mayo.edu Glynn Robinson Martin Samal

DYNALIST II : A Computer Program for Stability and Dynamic Response Analysis of Rail Vehicle Systems : Volume 3. Technical Report Addendum.

DOT National Transportation Integrated Search

1976-07-01

Several new capabilities have been added to the DYNALIST II computer program. These include: (1) a component matrix generator that operates as a 3-D finite element modeling program where elements consist of rigid bodies, flexural bodies, wheelsets, s...

A theoretical and computational study of lithium-ion battery thermal management for electric vehicles using heat pipes

NASA Astrophysics Data System (ADS)

Greco, Angelo; Cao, Dongpu; Jiang, Xi; Yang, Hong

2014-07-01

A simplified one-dimensional transient computational model of a prismatic lithium-ion battery cell is developed using thermal circuit approach in conjunction with the thermal model of the heat pipe. The proposed model is compared to an analytical solution based on variable separation as well as three-dimensional (3D) computational fluid dynamics (CFD) simulations. The three approaches, i.e. the 1D computational model, analytical solution, and 3D CFD simulations, yielded nearly identical results for the thermal behaviours. Therefore the 1D model is considered to be sufficient to predict the temperature distribution of lithium-ion battery thermal management using heat pipes. Moreover, a maximum temperature of 27.6 °C was predicted for the design of the heat pipe setup in a distributed configuration, while a maximum temperature of 51.5 °C was predicted when forced convection was applied to the same configuration. The higher surface contact of the heat pipes allows a better cooling management compared to forced convection cooling. Accordingly, heat pipes can be used to achieve effective thermal management of a battery pack with confined surface areas.

The cyclophilin D/Drp1 axis regulates mitochondrial fission contributing to oxidative stress-induced mitochondrial dysfunctions in SH-SY5Y cells.

PubMed

Xiao, Anqi; Gan, Xueqi; Chen, Ruiqi; Ren, Yanming; Yu, Haiyang; You, Chao

2017-01-29

Oxidative stress plays a central role in the pathogenesis of various neurodegenerative diseases. Increasing evidences have demonstrated that structural abnormalities in mitochondria are involved in oxidative stress related nerve cell damage. And Drp1 plays a critical role in mitochondrial dynamic imbalance insulted by oxidative stress-derived mitochondria. However, the status of mitochondrial fusion and fission pathway and its relationship with mitochondrial properties such as mitochondrial membrane permeability transition pore (mPTP) have not been fully elucidated. Here, we demonstrated for the first time the role of Cyclophilin D (CypD), a crucial component for mPTP formation, in the regulation of mitochondrial dynamics in oxidative stress treated nerve cell. We observed that CypD-mediated phosphorylation of Drp1 and subsequently augmented Drp1 recruitment to mitochondria and shifts mitochondrial dynamics toward excessive fission, which contributes to the mitochondrial structural and functional dysfunctions in oxidative stress-treated nerve cells. CypD depletion or over expression accompanies mitochondrial dynamics/functions recovery or aggravation separately. We also demonstrated first time the link between the CypD to mitochondrial dynamics. Our data offer new insights into the mechanism of mitochondrial dynamics which contribute to the mitochondrial dysfunctions, specifically the role of CypD in Drp1-mediated mitochondrial fission. The protective effect of CsA, or other molecules affecting the function of CypD hold promise as a potential novel therapeutic strategy for governing oxidative stress pathology via mitochondrial pathways. Copyright © 2016 Elsevier Inc. All rights reserved.

Comparison of quasi-static and dynamic squats: a three-dimensional kinematic, kinetic and electromyographic study of the lower limbs.

PubMed

Clément, Julien; Hagemeister, Nicola; Aissaoui, Rachid; de Guise, Jacques A

2014-01-01

Numerous studies have described 3D kinematics, 3D kinetics and electromyography (EMG) of the lower limbs during quasi-static or dynamic squatting activities. One study compared these two squatting conditions but only at low speed on healthy subjects, and provided no information on kinetics and EMG of the lower limbs. The purpose of the present study was to contrast simultaneous recordings of 3D kinematics, 3D kinetics and EMG of the lower limbs during quasi-stat ic and fast-dynamic squats in healthy and pathological subjects. Ten subjects were recruited: five healthy and five osteoarthritis subjects. A motion-capture system, force plate, and surface electrodes respectively recorded 3D kinematics, 3D kinetics and EMG of the lower limbs. Each subject performed a quasi-static squat and several fast-dynamic squats from 0° to 70° of knee flexion. The two squatting conditions were compared for positions where quasi-static and fast-dynamic knee flexion-extension angles were similar. Mean differences between quasi-static and fast-dynamic squats were 1.5° for rotations, 1.9 mm for translations, 2.1% of subjects' body weight for ground reaction forces, 6.6 Nm for torques, 11.2 mm for center of pressure, and 6.3% of maximum fast-dynamic electromyographic activities for EMG. Some significant differences (p<0.05) were found in internal rotation, anterior translation, vertical force and EMG. All differences between quasi-static and fast-dynamic squats were small. 69.5% of compared data were equivalent. In conclusion, this study showed that quasi-static and fast-dynamic squatting activities are comparable in terms of 3D kinematics, 3D kinetics and EMG, although some reservations still remain. Copyright © 2014 Elsevier B.V. All rights reserved.

An Evaluative Review of Simulated Dynamic Smart 3d Objects

NASA Astrophysics Data System (ADS)

Romeijn, H.; Sheth, F.; Pettit, C. J.

2012-07-01

Three-dimensional (3D) modelling of plants can be an asset for creating agricultural based visualisation products. The continuum of 3D plants models ranges from static to dynamic objects, also known as smart 3D objects. There is an increasing requirement for smarter simulated 3D objects that are attributed mathematically and/or from biological inputs. A systematic approach to plant simulation offers significant advantages to applications in agricultural research, particularly in simulating plant behaviour and the influences of external environmental factors. This approach of 3D plant object visualisation is primarily evident from the visualisation of plants using photographed billboarded images, to more advanced procedural models that come closer to simulating realistic virtual plants. However, few programs model physical reactions of plants to external factors and even fewer are able to grow plants based on mathematical and/or biological parameters. In this paper, we undertake an evaluation of plant-based object simulation programs currently available, with a focus upon the components and techniques involved in producing these objects. Through an analytical review process we consider the strengths and weaknesses of several program packages, the features and use of these programs and the possible opportunities in deploying these for creating smart 3D plant-based objects to support agricultural research and natural resource management. In creating smart 3D objects the model needs to be informed by both plant physiology and phenology. Expert knowledge will frame the parameters and procedures that will attribute the object and allow the simulation of dynamic virtual plants. Ultimately, biologically smart 3D virtual plants that react to changes within an environment could be an effective medium to visually represent landscapes and communicate land management scenarios and practices to planners and decision-makers.

A Method to Analyze How Various Parts of Clouds Influence Each Other's Brightness

NASA Technical Reports Server (NTRS)

Varnai, Tamas; Marshak, Alexander; Lau, William (Technical Monitor)

2001-01-01

This paper proposes a method for obtaining new information on 3D radiative effects that arise from horizontal radiative interactions in heterogeneous clouds. Unlike current radiative transfer models, it can not only calculate how 3D effects change radiative quantities at any given point, but can also determine which areas contribute to these 3D effects, to what degree, and through what mechanisms. After describing the proposed method, the paper illustrates its new capabilities both for detailed case studies and for the statistical processing of large datasets. Because the proposed method makes it possible, for the first time, to link a particular change in cloud properties to the resulting 3D effect, in future studies it can be used to develop new radiative transfer parameterizations that would consider 3D effects in practical applications currently limited to 1D theory-such as remote sensing of cloud properties and dynamical cloud modeling.

Photochemical Dynamics of Intramolecular Singlet Fission

NASA Astrophysics Data System (ADS)

Lin, Zhou; Iwasaki, Hikari; Van Voorhis, Troy

2017-06-01

Singlet fission (SF) converts a singlet exciton (S_1) into a pair of triplet ones (T_1) via a ``multi-exciton'' (ME) intermediate: S_1 \\longleftrightarrow ^1ME \\longleftrightarrow ^1(T_1T_1) \\longrightarrow 2T_1. In exothermic cases, e.g., crystalline pentacene or its derivatives, the quantum yield of SF can reach 200%. With SF doubling the electric current generated by an incident high-energy photon, the solar conversion efficiency in pentacene-based organic photovoltaics (OPVs) can exceed the Shockley-Queisser limit of 33.7%. The ME state is popularly considered to be a dimeric state with significant charge transfer (CT) character that is strongly coupled to both S_1 and ^1(T_1T_1), while this local model lacks strong support from full quantum dynamics studies. Intramolecular SF (ISF) occurring to covalently-bound dimers in the solution phase is an excellent model for a straightforward dynamics simulation of local excitons. In the present study, we investigate the ISF mechanisms for three covalently-bound dimers of pentacene derivatives, including ortho-, meta-, and para-bis(6,13-bis(triisopropylsilylethynyl)pentacene)benzene, in non-protic solvents. Specifically, we propagate the real-time, non-adiabatic quantum mechanical/molecular mechanical (QM/MM) dynamics on the potential energy surfaces associated with the states of S_1, ^1(T_1T_1) and CT. We explore how the energies of these ISF-relevant states and the non-adiabatic couplings between each other fluctuate with time and the instantaneous molecular configuration (e.g., intermonomer distance and orientation). We also quantitatively compare Condon and non-Condon ISF dynamics with solution-phase spectroscopic data. Our results allow us to understand the roles of CT energy levels in the ISF mechanism and propose a design strategy to maximize ISF efficiency. M. B. Smith and J. Michl, Chem. Rev. 110, 6891 (2010). W. Shockley and H. J. Queisser, J. Appl. Phys. 32, 510 (1961). T. C. Berkelbach, M. S. Hybertsen, and D. R. Reichman, J. Chem. Phys. 141, 074705 (2014). M. G. Mavros, D. Hait, and T. A. Van Voorhis, J. Chem. Phys. 145, 214105 (2016). V. Vaissier, and T. A. Van Voorhis, in preparation.

Modeling of light dynamic cone penetration test - Panda 3 ® in granular material by using 3D Discrete element method

NASA Astrophysics Data System (ADS)

Tran, Quoc Anh; Chevalier, Bastien; Benz, Miguel; Breul, Pierre; Gourvès, Roland

2017-06-01

The recent technological developments made on the light dynamic penetration test Panda 3 ® provide a dynamic load-penetration curve σp - sp for each impact. This curve is influenced by the mechanical and physical properties of the investigated granular media. In order to analyze and exploit the load-penetration curve, a numerical model of penetration test using 3D Discrete Element Method is proposed for reproducing tests in dynamic conditions in granular media. All parameters of impact used in this model have at first been calibrated by respecting mechanical and geometrical properties of the hammer and the rod. There is a good agreement between experimental results and the ones obtained from simulations in 2D or 3D. After creating a sample, we will simulate the Panda 3 ®. It is possible to measure directly the dynamic load-penetration curve occurring at the tip for each impact. Using the force and acceleration measured in the top part of the rod, it is possible to separate the incident and reflected waves and then calculate the tip's load-penetration curve. The load-penetration curve obtained is qualitatively similar with that obtained by experimental tests. In addition, the frequency analysis of the measured signals present also a good compliance with that measured in reality when the tip resistance is qualitatively similar.

Structured Finite Volume Modeling of U.S. Navy Aircraft Engine Test Cells Task 2: Turboprop Engine Vol 1

DTIC Science & Technology

1993-06-01

propeller was modeled using an actuator disk model, where in all of the net results of the propeller (wash, swirl, turbulence) are modeled as source...8217)DUCTI* ~ hVAILJZL TV D0*C) ME.UUT FULLY’ LEGIBLE FREPROI)UCTIM 𔃾S \\JiA~v~r (r7, CL w4 bj4 APPENDIX B COPY AVAUAEL TO e MonC DO* IOT flR=1 VULL...dynamics HVAC systems, energy loss measurement, power ARMY FlAP generation) BDG Shore Faciltes 3B Controls and electrical conservation (electrical systems

A flexible object-oriented software framework for developing complex multimedia simulations.

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

Sydelko, P. J.; Dolph, J. E.; Christiansen, J. H.

Decision makers involved in brownfields redevelopment and long-term stewardship must consider environmental conditions, future-use potential, site ownership, area infrastructure, funding resources, cost recovery, regulations, risk and liability management, community relations, and expected return on investment in a comprehensive and integrated fashion to achieve desired results. Successful brownfields redevelopment requires the ability to assess the impacts of redevelopment options on multiple interrelated aspects of the ecosystem, both natural and societal. Computer-based tools, such as simulation models, databases, and geographical information systems (GISs) can be used to address brownfields planning and project execution. The transparent integration of these tools into a comprehensivemore » and dynamic decision support system would greatly enhance the brownfields assessment process. Such a system needs to be able to adapt to shifting and expanding analytical requirements and contexts. The Dynamic Information Architecture System (DIAS) is a flexible, extensible, object-oriented framework for developing and maintaining complex multidisciplinary simulations of a wide variety of application domains. The modeling domain of a specific DIAS-based simulation is determined by (1) software objects that represent the real-world entities that comprise the problem space (atmosphere, watershed, human), and (2) simulation models and other data processing applications that express the dynamic behaviors of the domain entities. Models and applications used to express dynamic behaviors can be either internal or external to DIAS, including existing legacy models written in various languages (FORTRAN, C, etc.). The flexible design framework of DIAS makes the objects adjustable to the context of the problem without a great deal of recoding. The DIAS Spatial Data Set facility allows parameters to vary spatially depending on the simulation context according to any of a number of 1-D, 2-D, or 3-D topologies. DIAS is also capable of interacting with other GIS packages and can import many standard spatial data formats. DIAS simulation capabilities can also be extended by including societal process models. Models that implement societal behaviors of individuals and organizations within larger DIAS-based natural systems simulations allow for interaction and feedback among natural and societal processes. The ability to simulate the complex interplay of multimedia processes makes DIAS a promising tool for constructing applications for comprehensive community planning, including the assessment of multiple development and redevelopment scenarios.« less

[Dynamics of Cry1ab protein content in the rhizosphere soil and straw debris of transgenic Bt corn].

PubMed

Li, Fan; Wang, Min; Sun, Hong-Wei; Yang, Shu-Ke; Lu, Xing-Bo

2013-07-01

By using ELISA test kits, a field investigation was conducted on the degradation dynamics of CrylAb protein in the rhizosphere soil of Bt corn MON810 at its different growth stages and in the MON810 straws returned into field after harvest. Three models (shift-log model, exponential model, and bi-exponential model) were used to fit the degradation dynamics of the Cry1 Ab protein from the straw debris, and the DT50 and DT90, values were estimated. There existed great differences in the CrylAb protein content in the rhizosphere soil of MON810 at its different growth stages, but overall, the CrylAb protein content was decreased remarkably with the growth of MON810. The degradation of Cry1 Ab protein from the straws covered on soil surface and buried in soil showed the same two-stage pattern, i.e., more rapid at early stage and slow-stable in later period. Within the first week after straw return, the degradation rate of the CrylAb protein from the straws covered on soil surface was significantly higher than that from the straws buried in soil. At 10 d, the degradation rate of the CrylAb protein from the straws covered on soil surface and buried in soil was basically the same, being 88.8% and 88.6%, respectively. After 20 days, the degradation of CrylAb protein entered slow-stable stage. Till at 180 d, a small amount of Cry1Ab protein could still be detected in the straw debris. All of the three models used in this study could fit the decay pattern of the CrylAb protein from the straw debris in field. By comparing the correlation coefficient (r) and the consistency between the measured and calculated DT90, bi-exponential model was considered to be the best.

Terrain Mechanics and Modeling Research Program: Enhanced Vehicle Dynamics Module

DTIC Science & Technology

2009-05-01

ER D C/ G SL T R- 09 -8 Terrain Mechanics and Modeling Research Program Enhanced Vehicle Dynamics Module Daniel C. Creighton, George...public release; distribution is unlimited. Terrain Mechanics and Modeling Research Program ERDC/GSL TR-09-8 May 2009 Enhanced Vehicle Dynamics...Module Daniel C. Creighton, George B. McKinley, and Randolph A. Jones Geotechnical and Structures Laboratory U.S. Army Engineer Research and

Do cosmological data rule out f (R ) with w ≠-1 ?

NASA Astrophysics Data System (ADS)

Battye, Richard A.; Bolliet, Boris; Pace, Francesco

2018-05-01

We review the equation of state (EoS) approach to dark sector perturbations and apply it to f (R ) gravity models of dark energy. We show that the EoS approach is numerically stable and use it to set observational constraints on designer models. Within the EoS approach we build an analytical understanding of the dynamics of cosmological perturbations for the designer class of f (R ) gravity models, characterized by the parameter B0 and the background equation of state of dark energy w . When we use the Planck cosmic microwave background temperature anisotropy, polarization, and lensing data as well as the baryonic acoustic oscillation data from SDSS and WiggleZ, we find B0<0.006 (95% C.L.) for the designer models with w =-1 . Furthermore, we find B0<0.0045 and |w +1 |<0.002 (95% C.L.) for the designer models with w ≠-1 . Previous analyses found similar results for designer and Hu-Sawicki f (R ) gravity models using the effective field theory approach [Raveri et al., Phys. Rev. D 90, 043513 (2014), 10.1103/PhysRevD.90.043513; Hu et al., Mon. Not. R. Astron. Soc. 459, 3880 (2016), 10.1093/mnras/stw775]; therefore this hints for the fact that generic f (R ) models with w ≠-1 can be tightly constrained by current cosmological data, complementary to solar system tests [Brax et al., Phys. Rev. D 78, 104021 (2008), 10.1103/PhysRevD.78.104021; Faulkner et al., Phys. Rev. D 76, 063505 (2007), 10.1103/PhysRevD.76.063505]. When compared to a w CDM fluid with the same sound speed, we find that the equation of state for f (R ) models is better constrained to be close to -1 by about an order of magnitude, due to the strong dependence of the perturbations on w .

Homology Modeling of Dopamine D2 and D3 Receptors: Molecular Dynamics Refinement and Docking Evaluation

PubMed Central

Platania, Chiara Bianca Maria; Salomone, Salvatore; Leggio, Gian Marco; Drago, Filippo; Bucolo, Claudio

2012-01-01

Dopamine (DA) receptors, a class of G-protein coupled receptors (GPCRs), have been targeted for drug development for the treatment of neurological, psychiatric and ocular disorders. The lack of structural information about GPCRs and their ligand complexes has prompted the development of homology models of these proteins aimed at structure-based drug design. Crystal structure of human dopamine D3 (hD3) receptor has been recently solved. Based on the hD3 receptor crystal structure we generated dopamine D2 and D3 receptor models and refined them with molecular dynamics (MD) protocol. Refined structures, obtained from the MD simulations in membrane environment, were subsequently used in molecular docking studies in order to investigate potential sites of interaction. The structure of hD3 and hD2L receptors was differentiated by means of MD simulations and D3 selective ligands were discriminated, in terms of binding energy, by docking calculation. Robust correlation of computed and experimental Ki was obtained for hD3 and hD2L receptor ligands. In conclusion, the present computational approach seems suitable to build and refine structure models of homologous dopamine receptors that may be of value for structure-based drug discovery of selective dopaminergic ligands. PMID:22970199

Inferring Dynamics from the Wavenumber Spectra of an Eddying Global Ocean Model with Embedded Tides

DTIC Science & Technology

2012-12-12

MODEL WAVENUMBER SPECTRA (12(112 Ocean Model (HYCOM) [Chassignet et al., 2007 ; Metzger et al., 2010] with 1/12.5° (approximately 9 km) equatorial...Chassignet, E. P., H. E. Ilurlburt. O. M. Smedstad, G. R. Halliwcll, P. J. Hogan, A. J. Wallcraft, R. Baraille. and R. Bleck ( 2007 ), The HYCOM (HYbrid...tide models, J. Geophys. Res., 102, 25,173 25,194, doi:10.1029/97JC00445. Stammer , D. (1997), Global characteristics of ocean variability estimated

Numerical modeling of local scour around hydraulic structure in sandy beds by dynamic mesh method

NASA Astrophysics Data System (ADS)

Fan, Fei; Liang, Bingchen; Bai, Yuchuan; Zhu, Zhixia; Zhu, Yanjun

2017-10-01

Local scour, a non-negligible factor in hydraulic engineering, endangers the safety of hydraulic structures. In this work, a numerical model for simulating local scour was constructed, based on the open source code computational fluid dynamics model OpenFOAM. We consider both the bedload and suspended load sediment transport in the scour model and adopt the dynamic mesh method to simulate the evolution of the bed elevation. We use the finite area method to project data between the three-dimensional flow model and the two-dimensional (2D) scour model. We also improved the 2D sand slide method and added it to the scour model to correct the bed bathymetry when the bed slope angle exceeds the angle of repose. Moreover, to validate our scour model, we conducted and compared the results of three experiments with those of the developed model. The validation results show that our developed model can reliably simulate local scour.

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

Zhang, S.; Wang, Minghuai; Ghan, Steven J.

Aerosol-cloud interactions continue to constitute a major source of uncertainty for the estimate of climate radiative forcing. The variation of aerosol indirect effects (AIE) in climate models is investigated across different dynamical regimes, determined by monthly mean 500 hPa vertical pressure velocity (ω500), lower-tropospheric stability (LTS) and large-scale surface precipitation rate derived from several global climate models (GCMs), with a focus on liquid water path (LWP) response to cloud condensation nuclei (CCN) concentrations. The LWP sensitivity to aerosol perturbation within dynamic regimes is found to exhibit a large spread among these GCMs. It is in regimes of strong large-scale ascendmore » (ω500 < -25 hPa/d) and low clouds (stratocumulus and trade wind cumulus) where the models differ most. Shortwave aerosol indirect forcing is also found to differ significantly among different regimes. Shortwave aerosol indirect forcing in ascending regimes is as large as that in stratocumulus regimes, which indicates that regimes with strong large-scale ascend are as important as stratocumulus regimes in studying AIE. 42" It is further shown that shortwave aerosol indirect forcing over regions with high monthly large-scale surface precipitation rate (> 0.1 mm/d) contributes the most to the total aerosol indirect forcing (from 64% to nearly 100%). Results show that the uncertainty in AIE is even larger within specific dynamical regimes than that globally, pointing to the need to reduce the uncertainty in AIE in different dynamical regimes.« less

Investigation of rail irregularity effects on wheel/rail dynamic force in slab track: Comparison of two and three dimensional models

NASA Astrophysics Data System (ADS)

Sadeghi, Javad; Khajehdezfuly, Amin; Esmaeili, Morteza; Poorveis, Davood

2016-07-01

Rail irregularity is one of the most significant load amplification factors in railway track systems. In this paper, the capability and effectiveness of the two main railway slab tracks modeling techniques in prediction of the influences of rail irregularities on the Wheel/Rail Dynamic Force (WRDF) were investigated. For this purpose, two 2D and 3D numerical models of vehicle/discontinuous slab track interaction were developed. The validation of the numerical models was made by comparing the results of the models with those obtained from comprehensive field tests carried out in this research. The effects of the harmonic and non-harmonic rail irregularities on the WRDF obtained from 3D and 2D models were investigated. The results indicate that the difference between WRDF obtained from 2D and 3D models is negligible when the irregularities on the right and left rails are the same. However, as the difference between irregularities of the right and left rails increases, the results obtained from 2D and 3D models are considerably different. The results indicate that 2D models have limitations in prediction of WRDF; that is, a 3D modeling technique is required to predict WRDF when there is uneven or non-harmonic irregularity with large amplitudes. The size and extent of the influences of rail irregularities on the wheel/rail forces were discussed leading to provide a better understanding of the rail-wheel contact behavior and the required techniques for predicting WRDF.

Nonlinear dynamics of planetary gears using analytical and finite element models

NASA Astrophysics Data System (ADS)

Ambarisha, Vijaya Kumar; Parker, Robert G.

2007-05-01

Vibration-induced gear noise and dynamic loads remain key concerns in many transmission applications that use planetary gears. Tooth separations at large vibrations introduce nonlinearity in geared systems. The present work examines the complex, nonlinear dynamic behavior of spur planetary gears using two models: (i) a lumped-parameter model, and (ii) a finite element model. The two-dimensional (2D) lumped-parameter model represents the gears as lumped inertias, the gear meshes as nonlinear springs with tooth contact loss and periodically varying stiffness due to changing tooth contact conditions, and the supports as linear springs. The 2D finite element model is developed from a unique finite element-contact analysis solver specialized for gear dynamics. Mesh stiffness variation excitation, corner contact, and gear tooth contact loss are all intrinsically considered in the finite element analysis. The dynamics of planetary gears show a rich spectrum of nonlinear phenomena. Nonlinear jumps, chaotic motions, and period-doubling bifurcations occur when the mesh frequency or any of its higher harmonics are near a natural frequency of the system. Responses from the dynamic analysis using analytical and finite element models are successfully compared qualitatively and quantitatively. These comparisons validate the effectiveness of the lumped-parameter model to simulate the dynamics of planetary gears. Mesh phasing rules to suppress rotational and translational vibrations in planetary gears are valid even when nonlinearity from tooth contact loss occurs. These mesh phasing rules, however, are not valid in the chaotic and period-doubling regions.

Climate change impacts on lake thermal dynamics and ecosystem vulnerabilities

USGS Publications Warehouse

Sahoo, G. B; Forrest, A. L; Schladow, S. G ;; Reuter, J. E; Coats, R.; Dettinger, Michael

2016-01-01

Using water column temperature records collected since 1968, we analyzed the impacts of climate change on thermal properties, stability intensity, length of stratification, and deep mixing dynamics of Lake Tahoe using a modified stability index (SI). This new SI is easier to produce and is a more informative measure of deep lake stability than commonly used stability indices. The annual average SI increased at 16.62 kg/m2/decade although the summer (May–October) average SI increased at a higher rate (25.42 kg/m2/decade) during the period 1968–2014. This resulted in the lengthening of the stratification season by approximately 24 d. We simulated the lake thermal structure over a future 100 yr period using a lake hydrodynamic model driven by statistically downscaled outputs of the Geophysical Fluid Dynamics Laboratory Model (GFDL) for two different green house gas emission scenarios (the A2 in which greenhouse-gas emissions increase rapidly throughout the 21st Century, and the B1 in which emissions slow and then level off by the late 21st Century). The results suggest a continuation and intensification of the already observed trends. The length of stratification duration and the annual average lake stability are projected to increase by 38 d and 12 d and 30.25 kg/m2/decade and 8.66 kg/m2/decade, respectively for GFDLA2 and GFDLB1, respectively during 2014–2098. The consequences of this change bear the hallmarks of climate change induced lake warming and possible exacerbation of existing water quality, quantity and ecosystem changes. The developed methodology could be extended and applied to other lakes as a tool to predict changes in stratification and mixing dynamics.