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Sample records for accurate dynamic models

  1. An Accurate and Dynamic Computer Graphics Muscle Model

    NASA Technical Reports Server (NTRS)

    Levine, David Asher

    1997-01-01

    A computer based musculo-skeletal model was developed at the University in the departments of Mechanical and Biomedical Engineering. This model accurately represents human shoulder kinematics. The result of this model is the graphical display of bones moving through an appropriate range of motion based on inputs of EMGs and external forces. The need existed to incorporate a geometric muscle model in the larger musculo-skeletal model. Previous muscle models did not accurately represent muscle geometries, nor did they account for the kinematics of tendons. This thesis covers the creation of a new muscle model for use in the above musculo-skeletal model. This muscle model was based on anatomical data from the Visible Human Project (VHP) cadaver study. Two-dimensional digital images from the VHP were analyzed and reconstructed to recreate the three-dimensional muscle geometries. The recreated geometries were smoothed, reduced, and sliced to form data files defining the surfaces of each muscle. The muscle modeling function opened these files during run-time and recreated the muscle surface. The modeling function applied constant volume limitations to the muscle and constant geometry limitations to the tendons.

  2. Coarse-grained red blood cell model with accurate mechanical properties, rheology and dynamics.

    PubMed

    Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George E

    2009-01-01

    We present a coarse-grained red blood cell (RBC) model with accurate and realistic mechanical properties, rheology and dynamics. The modeled membrane is represented by a triangular mesh which incorporates shear inplane energy, bending energy, and area and volume conservation constraints. The macroscopic membrane elastic properties are imposed through semi-analytic theory, and are matched with those obtained in optical tweezers stretching experiments. Rheological measurements characterized by time-dependent complex modulus are extracted from the membrane thermal fluctuations, and compared with those obtained from the optical magnetic twisting cytometry results. The results allow us to define a meaningful characteristic time of the membrane. The dynamics of RBCs observed in shear flow suggests that a purely elastic model for the RBC membrane is not appropriate, and therefore a viscoelastic model is required. The set of proposed analyses and numerical tests can be used as a complete model testbed in order to calibrate the modeled viscoelastic membranes to accurately represent RBCs in health and disease. PMID:19965026

  3. Computationally efficient and accurate enantioselectivity modeling by clusters of molecular dynamics simulations.

    PubMed

    Wijma, Hein J; Marrink, Siewert J; Janssen, Dick B

    2014-07-28

    Computational approaches could decrease the need for the laborious high-throughput experimental screening that is often required to improve enzymes by mutagenesis. Here, we report that using multiple short molecular dynamics (MD) simulations makes it possible to accurately model enantioselectivity for large numbers of enzyme-substrate combinations at low computational costs. We chose four different haloalkane dehalogenases as model systems because of the availability of a large set of experimental data on the enantioselective conversion of 45 different substrates. To model the enantioselectivity, we quantified the frequency of occurrence of catalytically productive conformations (near attack conformations) for pairs of enantiomers during MD simulations. We found that the angle of nucleophilic attack that leads to carbon-halogen bond cleavage was a critical variable that limited the occurrence of productive conformations; enantiomers for which this angle reached values close to 180° were preferentially converted. A cluster of 20-40 very short (10 ps) MD simulations allowed adequate conformational sampling and resulted in much better agreement to experimental enantioselectivities than single long MD simulations (22 ns), while the computational costs were 50-100 fold lower. With single long MD simulations, the dynamics of enzyme-substrate complexes remained confined to a conformational subspace that rarely changed significantly, whereas with multiple short MD simulations a larger diversity of conformations of enzyme-substrate complexes was observed. PMID:24916632

  4. Dynamic saturation in Semiconductor Optical Amplifiers: accurate model, role of carrier density, and slow light.

    PubMed

    Berger, Perrine; Alouini, Mehdi; Bourderionnet, Jérôme; Bretenaker, Fabien; Dolfi, Daniel

    2010-01-18

    We developed an improved model in order to predict the RF behavior and the slow light properties of the SOA valid for any experimental conditions. It takes into account the dynamic saturation of the SOA, which can be fully characterized by a simple measurement, and only relies on material fitting parameters, independent of the optical intensity and the injected current. The present model is validated by showing a good agreement with experiments for small and large modulation indices. PMID:20173888

  5. Surface electron density models for accurate ab initio molecular dynamics with electronic friction

    NASA Astrophysics Data System (ADS)

    Novko, D.; Blanco-Rey, M.; Alducin, M.; Juaristi, J. I.

    2016-06-01

    Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to study the interaction of atomic particles with metal surfaces. This method, in which the effect of low-energy electron-hole (e-h) pair excitations is treated within the local density friction approximation (LDFA) [Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008), 10.1103/PhysRevLett.100.116102], can provide an accurate description of both e-h pair and phonon excitations. In practice, its applicability becomes a complicated task in those situations of substantial surface atoms displacements because the LDFA requires the knowledge at each integration step of the bare surface electron density. In this work, we propose three different methods of calculating on-the-fly the electron density of the distorted surface and we discuss their suitability under typical surface distortions. The investigated methods are used in AIMDEF simulations for three illustrative adsorption cases, namely, dissociated H2 on Pd(100), N on Ag(111), and N2 on Fe(110). Our AIMDEF calculations performed with the three approaches highlight the importance of going beyond the frozen surface density to accurately describe the energy released into e-h pair excitations in case of large surface atom displacements.

  6. Statistically accurate low-order models for uncertainty quantification in turbulent dynamical systems.

    PubMed

    Sapsis, Themistoklis P; Majda, Andrew J

    2013-08-20

    A framework for low-order predictive statistical modeling and uncertainty quantification in turbulent dynamical systems is developed here. These reduced-order, modified quasilinear Gaussian (ROMQG) algorithms apply to turbulent dynamical systems in which there is significant linear instability or linear nonnormal dynamics in the unperturbed system and energy-conserving nonlinear interactions that transfer energy from the unstable modes to the stable modes where dissipation occurs, resulting in a statistical steady state; such turbulent dynamical systems are ubiquitous in geophysical and engineering turbulence. The ROMQG method involves constructing a low-order, nonlinear, dynamical system for the mean and covariance statistics in the reduced subspace that has the unperturbed statistics as a stable fixed point and optimally incorporates the indirect effect of non-Gaussian third-order statistics for the unperturbed system in a systematic calibration stage. This calibration procedure is achieved through information involving only the mean and covariance statistics for the unperturbed equilibrium. The performance of the ROMQG algorithm is assessed on two stringent test cases: the 40-mode Lorenz 96 model mimicking midlatitude atmospheric turbulence and two-layer baroclinic models for high-latitude ocean turbulence with over 125,000 degrees of freedom. In the Lorenz 96 model, the ROMQG algorithm with just a single mode captures the transient response to random or deterministic forcing. For the baroclinic ocean turbulence models, the inexpensive ROMQG algorithm with 252 modes, less than 0.2% of the total, captures the nonlinear response of the energy, the heat flux, and even the one-dimensional energy and heat flux spectra. PMID:23918398

  7. Turtle utricle dynamic behavior using a combined anatomically accurate model and experimentally measured hair bundle stiffness

    PubMed Central

    Davis, J.L.; Grant, J.W.

    2014-01-01

    Anatomically correct turtle utricle geometry was incorporated into two finite element models. The geometrically accurate model included appropriately shaped macular surface and otoconial layer, compact gel and column filament (or shear) layer thicknesses and thickness distributions. The first model included a shear layer where the effects of hair bundle stiffness was included as part of the shear layer modulus. This solid model’s undamped natural frequency was matched to an experimentally measured value. This frequency match established a realistic value of the effective shear layer Young’s modulus of 16 Pascals. We feel this is the most accurate prediction of this shear layer modulus and fits with other estimates (Kondrachuk, 2001b). The second model incorporated only beam elements in the shear layer to represent hair cell bundle stiffness. The beam element stiffness’s were further distributed to represent their location on the neuroepithelial surface. Experimentally measured striola hair cell bundles mean stiffness values were used in the striolar region and the mean extrastriola hair cell bundles stiffness values were used in this region. The results from this second model indicated that hair cell bundle stiffness contributes approximately 40% to the overall stiffness of the shear layer– hair cell bundle complex. This analysis shows that high mass saccules, in general, achieve high gain at the sacrifice of frequency bandwidth. We propose the mechanism by which this can be achieved is through increase the otoconial layer mass. The theoretical difference in gain (deflection per acceleration) is shown for saccules with large otoconial layer mass relative to saccules and utricles with small otoconial layer mass. Also discussed is the necessity of these high mass saccules to increase their overall system shear layer stiffness. Undamped natural frequencies and mode shapes for these sensors are shown. PMID:25445820

  8. Theory of bi-molecular association dynamics in 2D for accurate model and experimental parameterization of binding rates

    NASA Astrophysics Data System (ADS)

    Yogurtcu, Osman N.; Johnson, Margaret E.

    2015-08-01

    The dynamics of association between diffusing and reacting molecular species are routinely quantified using simple rate-equation kinetics that assume both well-mixed concentrations of species and a single rate constant for parameterizing the binding rate. In two-dimensions (2D), however, even when systems are well-mixed, the assumption of a single characteristic rate constant for describing association is not generally accurate, due to the properties of diffusional searching in dimensions d ≤ 2. Establishing rigorous bounds for discriminating between 2D reactive systems that will be accurately described by rate equations with a single rate constant, and those that will not, is critical for both modeling and experimentally parameterizing binding reactions restricted to surfaces such as cellular membranes. We show here that in regimes of intrinsic reaction rate (ka) and diffusion (D) parameters ka/D > 0.05, a single rate constant cannot be fit to the dynamics of concentrations of associating species independently of the initial conditions. Instead, a more sophisticated multi-parametric description than rate-equations is necessary to robustly characterize bimolecular reactions from experiment. Our quantitative bounds derive from our new analysis of 2D rate-behavior predicted from Smoluchowski theory. Using a recently developed single particle reaction-diffusion algorithm we extend here to 2D, we are able to test and validate the predictions of Smoluchowski theory and several other theories of reversible reaction dynamics in 2D for the first time. Finally, our results also mean that simulations of reactive systems in 2D using rate equations must be undertaken with caution when reactions have ka/D > 0.05, regardless of the simulation volume. We introduce here a simple formula for an adaptive concentration dependent rate constant for these chemical kinetics simulations which improves on existing formulas to better capture non-equilibrium reaction dynamics from dilute

  9. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-01

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C8 and C10 between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C8 and 7% for C10. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

  10. Increasingly accurate dynamic molecular models of G-protein coupled receptor oligomers: Panacea or Pandora's box for novel drug discovery?

    PubMed Central

    Filizola, Marta

    2009-01-01

    For years conventional drug design at G-protein coupled receptors (GPCRs) has mainly focused on the inhibition of a single receptor at a usually well-defined ligand-binding site. The recent discovery of more and more physiologically relevant GPCR dimers/oligomers suggests that selectively targeting these complexes or designing small molecules that inhibit receptor-receptor interactions might provide new opportunities for novel drug discovery. To uncover the fundamental mechanisms and dynamics governing GPCR dimerization/oligomerization, it is crucial to understand the dynamic process of receptor-receptor association, and to identify regions that are suitable for selective drug binding. This minireview highlights current progress in the development of increasingly accurate dynamic molecular models of GPCR oligomers based on structural, biochemical, and biophysical information that has recently appeared in the literature. In view of this new information, there has never been a more exciting time for computational research into GPCRs than at present. Information-driven modern molecular models of GPCR complexes are expected to efficiently guide the rational design of GPCR oligomer-specific drugs, possibly allowing researchers to reach for the high-hanging fruits in GPCR drug discovery, i.e. more potent and selective drugs for efficient therapeutic interventions. PMID:19465029

  11. Accurate programmable electrocardiogram generator using a dynamical model implemented on a microcontroller

    NASA Astrophysics Data System (ADS)

    Chien Chang, Jia-Ren; Tai, Cheng-Chi

    2006-07-01

    This article reports on the design and development of a complete, programmable electrocardiogram (ECG) generator, which can be used for the testing, calibration and maintenance of electrocardiograph equipment. A modified mathematical model, developed from the three coupled ordinary differential equations of McSharry et al. [IEEE Trans. Biomed. Eng. 50, 289, (2003)], was used to locate precisely the positions of the onset, termination, angle, and duration of individual components in an ECG. Generator facilities are provided so the user can adjust the signal amplitude, heart rate, QRS-complex slopes, and P- and T-wave settings. The heart rate can be adjusted in increments of 1BPM (beats per minute), from 20to176BPM, while the amplitude of the ECG signal can be set from 0.1to400mV with a 0.1mV resolution. Experimental results show that the proposed concept and the resulting system are feasible.

  12. Toward an Accurate Modeling of Hydrodynamic Effects on the Translational and Rotational Dynamics of Biomolecules in Many-Body Systems.

    PubMed

    Długosz, Maciej; Antosiewicz, Jan M

    2015-07-01

    Proper treatment of hydrodynamic interactions is of importance in evaluation of rigid-body mobility tensors of biomolecules in Stokes flow and in simulations of their folding and solution conformation, as well as in simulations of the translational and rotational dynamics of either flexible or rigid molecules in biological systems at low Reynolds numbers. With macromolecules conveniently modeled in calculations or in dynamic simulations as ensembles of spherical frictional elements, various approximations to hydrodynamic interactions, such as the two-body, far-field Rotne-Prager approach, are commonly used, either without concern or as a compromise between the accuracy and the numerical complexity. Strikingly, even though the analytical Rotne-Prager approach fails to describe (both in the qualitative and quantitative sense) mobilities in the simplest system consisting of two spheres, when the distance between their surfaces is of the order of their size, it is commonly applied to model hydrodynamic effects in macromolecular systems. Here, we closely investigate hydrodynamic effects in two and three-body systems, consisting of bead-shell molecular models, using either the analytical Rotne-Prager approach, or an accurate numerical scheme that correctly accounts for the many-body character of hydrodynamic interactions and their short-range behavior. We analyze mobilities, and translational and rotational velocities of bodies resulting from direct forces acting on them. We show, that with the sufficient number of frictional elements in hydrodynamic models of interacting bodies, the far-field approximation is able to provide a description of hydrodynamic effects that is in a reasonable qualitative as well as quantitative agreement with the description resulting from the application of the virtually exact numerical scheme, even for small separations between bodies. PMID:26068580

  13. 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. PMID:15455936

  14. Accurate and efficient prediction of fine-resolution hydrologic and carbon dynamic simulations from coarse-resolution models

    NASA Astrophysics Data System (ADS)

    Pau, George Shu Heng; Shen, Chaopeng; Riley, William J.; Liu, Yaning

    2016-02-01

    The topography, and the biotic and abiotic parameters are typically upscaled to make watershed-scale hydrologic-biogeochemical models computationally tractable. However, upscaling procedure can produce biases when nonlinear interactions between different processes are not fully captured at coarse resolutions. Here we applied the Proper Orthogonal Decomposition Mapping Method (PODMM) to downscale the field solutions from a coarse (7 km) resolution grid to a fine (220 m) resolution grid. PODMM trains a reduced-order model (ROM) with coarse-resolution and fine-resolution solutions, here obtained using PAWS+CLM, a quasi-3-D watershed processes model that has been validated for many temperate watersheds. Subsequent fine-resolution solutions were approximated based only on coarse-resolution solutions and the ROM. The approximation errors were efficiently quantified using an error estimator. By jointly estimating correlated variables and temporally varying the ROM parameters, we further reduced the approximation errors by up to 20%. We also improved the method's robustness by constructing multiple ROMs using different set of variables, and selecting the best approximation based on the error estimator. The ROMs produced accurate downscaling of soil moisture, latent heat flux, and net primary production with O(1000) reduction in computational cost. The subgrid distributions were also nearly indistinguishable from the ones obtained using the fine-resolution model. Compared to coarse-resolution solutions, biases in upscaled ROM solutions were reduced by up to 80%. This method has the potential to help address the long-standing spatial scaling problem in hydrology and enable long-time integration, parameter estimation, and stochastic uncertainty analysis while accurately representing the heterogeneities.

  15. An accurate radiative heating and cooling algorithm for use in a dynamical model of the middle atmosphere

    NASA Technical Reports Server (NTRS)

    Wehrbein, W. M.; Leovy, C. B.

    1982-01-01

    The circulation of the middle atmosphere of the earth (15-90 km) is driven by the unequal distribution of net radiative heating. Calculations have shown that local radiative heating is nearly balanced by radiative cooling throughout parts of the stratosphere and mesosphere. The 15 micrometer band of CO2 is the dominant component of the infrared cooling. The present investigation is concerned with an algorithm regarding the involved cooling process. The algorithm was designed for the semispectral primitive equation model of the stratosphere and mesosphere described by Holton and Wehrbein (1980). The model consists of 16 layers, each nominally 5 km thick, between the base of the stratosphere at 100 mb (approximately 16 km) and the base of the thermosphere (approximately 96 km). The considered algorithm provides a convenient means of incorporating cooling due to CO2 into dynamical models of the middle atmosphere.

  16. Accurate dynamics in an azimuthally-symmetric accelerating cavity

    NASA Astrophysics Data System (ADS)

    Appleby, R. B.; Abell, D. T.

    2015-02-01

    We consider beam dynamics in azimuthally-symmetric accelerating cavities, using the EMMA FFAG cavity as an example. By fitting a vector potential to the field map, we represent the linear and non-linear dynamics using truncated power series and mixed-variable generating functions. The analysis provides an accurate model for particle trajectories in the cavity, reveals potentially significant and measurable effects on the dynamics, and shows differences between cavity focusing models. The approach provides a unified treatment of transverse and longitudinal motion, and facilitates detailed map-based studies of motion in complex machines like FFAGs.

  17. Accurate mask model for advanced nodes

    NASA Astrophysics Data System (ADS)

    Zine El Abidine, Nacer; Sundermann, Frank; Yesilada, Emek; Ndiaye, El Hadji Omar; Mishra, Kushlendra; Paninjath, Sankaranarayanan; Bork, Ingo; Buck, Peter; Toublan, Olivier; Schanen, Isabelle

    2014-07-01

    Standard OPC models consist of a physical optical model and an empirical resist model. The resist model compensates the optical model imprecision on top of modeling resist development. The optical model imprecision may result from mask topography effects and real mask information including mask ebeam writing and mask process contributions. For advanced technology nodes, significant progress has been made to model mask topography to improve optical model accuracy. However, mask information is difficult to decorrelate from standard OPC model. Our goal is to establish an accurate mask model through a dedicated calibration exercise. In this paper, we present a flow to calibrate an accurate mask enabling its implementation. The study covers the different effects that should be embedded in the mask model as well as the experiment required to model them.

  18. Pre-Modeling Ensures Accurate Solid Models

    ERIC Educational Resources Information Center

    Gow, George

    2010-01-01

    Successful solid modeling requires a well-organized design tree. The design tree is a list of all the object's features and the sequential order in which they are modeled. The solid-modeling process is faster and less prone to modeling errors when the design tree is a simple and geometrically logical definition of the modeled object. Few high…

  19. New model accurately predicts reformate composition

    SciTech Connect

    Ancheyta-Juarez, J.; Aguilar-Rodriguez, E. )

    1994-01-31

    Although naphtha reforming is a well-known process, the evolution of catalyst formulation, as well as new trends in gasoline specifications, have led to rapid evolution of the process, including: reactor design, regeneration mode, and operating conditions. Mathematical modeling of the reforming process is an increasingly important tool. It is fundamental to the proper design of new reactors and revamp of existing ones. Modeling can be used to optimize operating conditions, analyze the effects of process variables, and enhance unit performance. Instituto Mexicano del Petroleo has developed a model of the catalytic reforming process that accurately predicts reformate composition at the higher-severity conditions at which new reformers are being designed. The new AA model is more accurate than previous proposals because it takes into account the effects of temperature and pressure on the rate constants of each chemical reaction.

  20. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

    NASA Astrophysics Data System (ADS)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2016-06-01

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH• radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH• radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  1. Accurate modeling of parallel scientific computations

    NASA Technical Reports Server (NTRS)

    Nicol, David M.; Townsend, James C.

    1988-01-01

    Scientific codes are usually parallelized by partitioning a grid among processors. To achieve top performance it is necessary to partition the grid so as to balance workload and minimize communication/synchronization costs. This problem is particularly acute when the grid is irregular, changes over the course of the computation, and is not known until load time. Critical mapping and remapping decisions rest on the ability to accurately predict performance, given a description of a grid and its partition. This paper discusses one approach to this problem, and illustrates its use on a one-dimensional fluids code. The models constructed are shown to be accurate, and are used to find optimal remapping schedules.

  2. The importance of accurate atmospheric modeling

    NASA Astrophysics Data System (ADS)

    Payne, Dylan; Schroeder, John; Liang, Pang

    2014-11-01

    This paper will focus on the effect of atmospheric conditions on EO sensor performance using computer models. We have shown the importance of accurately modeling atmospheric effects for predicting the performance of an EO sensor. A simple example will demonstrated how real conditions for several sites in China will significantly impact on image correction, hyperspectral imaging, and remote sensing. The current state-of-the-art model for computing atmospheric transmission and radiance is, MODTRAN® 5, developed by the US Air Force Research Laboratory and Spectral Science, Inc. Research by the US Air Force, Navy and Army resulted in the public release of LOWTRAN 2 in the early 1970's. Subsequent releases of LOWTRAN and MODTRAN® have continued until the present. Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at http://SPIE.org/manuscripts Return to the Manage Active Submissions page at http://spie.org/submissions/tasks.aspx and approve or disapprove this submission. Your manuscript will not be published without this approval. Please contact author_help@spie.org with any questions or concerns. The paper will demonstrate the importance of using validated models and local measured meteorological, atmospheric and aerosol conditions to accurately simulate the atmospheric transmission and radiance. Frequently default conditions are used which can produce errors of as much as 75% in these values. This can have significant impact on remote sensing applications.

  3. The importance of accurately modelling human interactions. Comment on "Coupled disease-behavior dynamics on complex networks: A review" by Z. Wang et al.

    NASA Astrophysics Data System (ADS)

    Rosati, Dora P.; Molina, Chai; Earn, David J. D.

    2015-12-01

    Human behaviour and disease dynamics can greatly influence each other. In particular, people often engage in self-protective behaviours that affect epidemic patterns (e.g., vaccination, use of barrier precautions, isolation, etc.). Self-protective measures usually have a mitigating effect on an epidemic [16], but can in principle have negative impacts at the population level [12,15,18]. The structure of underlying social and biological contact networks can significantly influence the specific ways in which population-level effects are manifested. Using a different contact network in a disease dynamics model-keeping all else equal-can yield very different epidemic patterns. For example, it has been shown that when individuals imitate their neighbours' vaccination decisions with some probability, this can lead to herd immunity in some networks [9], yet for other networks it can preserve clusters of susceptible individuals that can drive further outbreaks of infectious disease [12].

  4. Accurate Langevin approaches to simulate Markovian channel dynamics

    NASA Astrophysics Data System (ADS)

    Huang, Yandong; Rüdiger, Sten; Shuai, Jianwei

    2015-12-01

    The stochasticity of ion-channels dynamic is significant for physiological processes on neuronal cell membranes. Microscopic simulations of the ion-channel gating with Markov chains can be considered to be an accurate standard. However, such Markovian simulations are computationally demanding for membrane areas of physiologically relevant sizes, which makes the noise-approximating or Langevin equation methods advantageous in many cases. In this review, we discuss the Langevin-like approaches, including the channel-based and simplified subunit-based stochastic differential equations proposed by Fox and Lu, and the effective Langevin approaches in which colored noise is added to deterministic differential equations. In the framework of Fox and Lu’s classical models, several variants of numerical algorithms, which have been recently developed to improve accuracy as well as efficiency, are also discussed. Through the comparison of different simulation algorithms of ion-channel noise with the standard Markovian simulation, we aim to reveal the extent to which the existing Langevin-like methods approximate results using Markovian methods. Open questions for future studies are also discussed.

  5. Accurate measurements of dynamics and reproducibility in small genetic networks

    PubMed Central

    Dubuis, Julien O; Samanta, Reba; Gregor, Thomas

    2013-01-01

    Quantification of gene expression has become a central tool for understanding genetic networks. In many systems, the only viable way to measure protein levels is by immunofluorescence, which is notorious for its limited accuracy. Using the early Drosophila embryo as an example, we show that careful identification and control of experimental error allows for highly accurate gene expression measurements. We generated antibodies in different host species, allowing for simultaneous staining of four Drosophila gap genes in individual embryos. Careful error analysis of hundreds of expression profiles reveals that less than ∼20% of the observed embryo-to-embryo fluctuations stem from experimental error. These measurements make it possible to extract not only very accurate mean gene expression profiles but also their naturally occurring fluctuations of biological origin and corresponding cross-correlations. We use this analysis to extract gap gene profile dynamics with ∼1 min accuracy. The combination of these new measurements and analysis techniques reveals a twofold increase in profile reproducibility owing to a collective network dynamics that relays positional accuracy from the maternal gradients to the pair-rule genes. PMID:23340845

  6. Accurate pressure gradient calculations in hydrostatic atmospheric models

    NASA Technical Reports Server (NTRS)

    Carroll, John J.; Mendez-Nunez, Luis R.; Tanrikulu, Saffet

    1987-01-01

    A method for the accurate calculation of the horizontal pressure gradient acceleration in hydrostatic atmospheric models is presented which is especially useful in situations where the isothermal surfaces are not parallel to the vertical coordinate surfaces. The present method is shown to be exact if the potential temperature lapse rate is constant between the vertical pressure integration limits. The technique is applied to both the integration of the hydrostatic equation and the computation of the slope correction term in the horizontal pressure gradient. A fixed vertical grid and a dynamic grid defined by the significant levels in the vertical temperature distribution are employed.

  7. More-Accurate Model of Flows in Rocket Injectors

    NASA Technical Reports Server (NTRS)

    Hosangadi, Ashvin; Chenoweth, James; Brinckman, Kevin; Dash, Sanford

    2011-01-01

    An improved computational model for simulating flows in liquid-propellant injectors in rocket engines has been developed. Models like this one are needed for predicting fluxes of heat in, and performances of, the engines. An important part of predicting performance is predicting fluctuations of temperature, fluctuations of concentrations of chemical species, and effects of turbulence on diffusion of heat and chemical species. Customarily, diffusion effects are represented by parameters known in the art as the Prandtl and Schmidt numbers. Prior formulations include ad hoc assumptions of constant values of these parameters, but these assumptions and, hence, the formulations, are inaccurate for complex flows. In the improved model, these parameters are neither constant nor specified in advance: instead, they are variables obtained as part of the solution. Consequently, this model represents the effects of turbulence on diffusion of heat and chemical species more accurately than prior formulations do, and may enable more-accurate prediction of mixing and flows of heat in rocket-engine combustion chambers. The model has been implemented within CRUNCH CFD, a proprietary computational fluid dynamics (CFD) computer program, and has been tested within that program. The model could also be implemented within other CFD programs.

  8. Are Patient-Specific Joint and Inertial Parameters Necessary for Accurate Inverse Dynamics Analyses of Gait?

    PubMed Central

    Reinbolt, Jeffrey A.; Haftka, Raphael T.; Chmielewski, Terese L.; Fregly, Benjamin J.

    2013-01-01

    Variations in joint parameter values (axis positions and orientations in body segments) and inertial parameter values (segment masses, mass centers, and moments of inertia) as well as kinematic noise alter the results of inverse dynamics analyses of gait. Three-dimensional linkage models with joint constraints have been proposed as one way to minimize the effects of noisy kinematic data. Such models can also be used to perform gait optimizations to predict post-treatment function given pre-treatment gait data. This study evaluates whether accurate patient-specific joint and inertial parameter values are needed in three-dimensional linkage models to produce accurate inverse dynamics results for gait. The study was performed in two stages. First, we used optimization analyses to evaluate whether patient-specific joint and inertial parameter values can be calibrated accurately from noisy kinematic data, and second, we used Monte Carlo analyses to evaluate how errors in joint and inertial parameter values affect inverse dynamics calculations. Both stages were performed using a dynamic, 27 degree-of-freedom, full-body linkage model and synthetic (i.e., computer generated) gait data corresponding to a nominal experimental gait motion. In general, joint but not inertial parameter values could be found accurately from noisy kinematic data. Root-mean-square (RMS) errors were 3° and 4 mm for joint parameter values and 1 kg, 22 mm, and 74,500 kg*mm2 for inertial parameter values. Furthermore, errors in joint but not inertial parameter values had a significant effect on calculated lower-extremity inverse dynamics joint torques. The worst RMS torque error averaged 4% bodyweight*height (BW*H) due to joint parameter variations but less than 0.25% BW*H due to inertial parameter variations. These results suggest that inverse dynamics analyses of gait utilizing linkage models with joint constraints should calibrate the model’s joint parameter values to obtain accurate joint

  9. An accurate and simple quantum model for liquid water.

    PubMed

    Paesani, Francesco; Zhang, Wei; Case, David A; Cheatham, Thomas E; Voth, Gregory A

    2006-11-14

    The path-integral molecular dynamics and centroid molecular dynamics methods have been applied to investigate the behavior of liquid water at ambient conditions starting from a recently developed simple point charge/flexible (SPC/Fw) model. Several quantum structural, thermodynamic, and dynamical properties have been computed and compared to the corresponding classical values, as well as to the available experimental data. The path-integral molecular dynamics simulations show that the inclusion of quantum effects results in a less structured liquid with a reduced amount of hydrogen bonding in comparison to its classical analog. The nuclear quantization also leads to a smaller dielectric constant and a larger diffusion coefficient relative to the corresponding classical values. Collective and single molecule time correlation functions show a faster decay than their classical counterparts. Good agreement with the experimental measurements in the low-frequency region is obtained for the quantum infrared spectrum, which also shows a higher intensity and a redshift relative to its classical analog. A modification of the original parametrization of the SPC/Fw model is suggested and tested in order to construct an accurate quantum model, called q-SPC/Fw, for liquid water. The quantum results for several thermodynamic and dynamical properties computed with the new model are shown to be in a significantly better agreement with the experimental data. Finally, a force-matching approach was applied to the q-SPC/Fw model to derive an effective quantum force field for liquid water in which the effects due to the nuclear quantization are explicitly distinguished from those due to the underlying molecular interactions. Thermodynamic and dynamical properties computed using standard classical simulations with this effective quantum potential are found in excellent agreement with those obtained from significantly more computationally demanding full centroid molecular dynamics

  10. Accurate astronomical atmospheric dispersion models in ZEMAX

    NASA Astrophysics Data System (ADS)

    Spanò, P.

    2014-07-01

    ZEMAX provides a standard built-in atmospheric model to simulate atmospheric refraction and dispersion. This model has been compared with other ones to assess its intrinsic accuracy, critical for very demanding application like ADCs for AO-assisted extremely large telescopes. A revised simple model, based on updated published data of the air refractivity, is proposed by using the "Gradient 5" surface of Zemax. At large zenith angles (65 deg), discrepancies up to 100 mas in the differential refraction are expected near the UV atmospheric transmission cutoff. When high-accuracy modeling is required, the latter model should be preferred.

  11. Accurate spectral modeling for infrared radiation

    NASA Technical Reports Server (NTRS)

    Tiwari, S. N.; Gupta, S. K.

    1977-01-01

    Direct line-by-line integration and quasi-random band model techniques are employed to calculate the spectral transmittance and total band absorptance of 4.7 micron CO, 4.3 micron CO2, 15 micron CO2, and 5.35 micron NO bands. Results are obtained for different pressures, temperatures, and path lengths. These are compared with available theoretical and experimental investigations. For each gas, extensive tabulations of results are presented for comparative purposes. In almost all cases, line-by-line results are found to be in excellent agreement with the experimental values. The range of validity of other models and correlations are discussed.

  12. Accurate theoretical chemistry with coupled pair models.

    PubMed

    Neese, Frank; Hansen, Andreas; Wennmohs, Frank; Grimme, Stefan

    2009-05-19

    Quantum chemistry has found its way into the everyday work of many experimental chemists. Calculations can predict the outcome of chemical reactions, afford insight into reaction mechanisms, and be used to interpret structure and bonding in molecules. Thus, contemporary theory offers tremendous opportunities in experimental chemical research. However, even with present-day computers and algorithms, we cannot solve the many particle Schrodinger equation exactly; inevitably some error is introduced in approximating the solutions of this equation. Thus, the accuracy of quantum chemical calculations is of critical importance. The affordable accuracy depends on molecular size and particularly on the total number of atoms: for orientation, ethanol has 9 atoms, aspirin 21 atoms, morphine 40 atoms, sildenafil 63 atoms, paclitaxel 113 atoms, insulin nearly 800 atoms, and quaternary hemoglobin almost 12,000 atoms. Currently, molecules with up to approximately 10 atoms can be very accurately studied by coupled cluster (CC) theory, approximately 100 atoms with second-order Møller-Plesset perturbation theory (MP2), approximately 1000 atoms with density functional theory (DFT), and beyond that number with semiempirical quantum chemistry and force-field methods. The overwhelming majority of present-day calculations in the 100-atom range use DFT. Although these methods have been very successful in quantum chemistry, they do not offer a well-defined hierarchy of calculations that allows one to systematically converge to the correct answer. Recently a number of rather spectacular failures of DFT methods have been found-even for seemingly simple systems such as hydrocarbons, fueling renewed interest in wave function-based methods that incorporate the relevant physics of electron correlation in a more systematic way. Thus, it would be highly desirable to fill the gap between 10 and 100 atoms with highly correlated ab initio methods. We have found that one of the earliest (and now

  13. Accurate Determination of Membrane Dynamics with Line-Scan FCS

    PubMed Central

    Ries, Jonas; Chiantia, Salvatore; Schwille, Petra

    2009-01-01

    Here we present an efficient implementation of line-scan fluorescence correlation spectroscopy (i.e., one-dimensional spatio-temporal image correlation spectroscopy) using a commercial laser scanning microscope, which allows the accurate measurement of diffusion coefficients and concentrations in biological lipid membranes within seconds. Line-scan fluorescence correlation spectroscopy is a calibration-free technique. Therefore, it is insensitive to optical artifacts, saturation, or incorrect positioning of the laser focus. In addition, it is virtually unaffected by photobleaching. Correction schemes for residual inhomogeneities and depletion of fluorophores due to photobleaching extend the applicability of line-scan fluorescence correlation spectroscopy to more demanding systems. This technique enabled us to measure accurate diffusion coefficients and partition coefficients of fluorescent lipids in phase-separating supported bilayers of three commonly used raft-mimicking compositions. Furthermore, we probed the temperature dependence of the diffusion coefficient in several model membranes, and in human embryonic kidney cell membranes not affected by temperature-induced optical aberrations. PMID:19254560

  14. MREdictor: a two-step dynamic interaction model that accounts for mRNA accessibility and Pumilio binding accurately predicts microRNA targets

    PubMed Central

    Incarnato, Danny; Neri, Francesco; Diamanti, Daniela; Oliviero, Salvatore

    2013-01-01

    The prediction of pairing between microRNAs (miRNAs) and the miRNA recognition elements (MREs) on mRNAs is expected to be an important tool for understanding gene regulation. Here, we show that mRNAs that contain Pumilio recognition elements (PRE) in the proximity of predicted miRNA-binding sites are more likely to form stable secondary structures within their 3′-UTR, and we demonstrated using a PUM1 and PUM2 double knockdown that Pumilio proteins are general regulators of miRNA accessibility. On the basis of these findings, we developed a computational method for predicting miRNA targets that accounts for the presence of PRE in the proximity of seed-match sequences within poorly accessible structures. Moreover, we implement the miRNA-MRE duplex pairing as a two-step model, which better fits the available structural data. This algorithm, called MREdictor, allows for the identification of miRNA targets in poorly accessible regions and is not restricted to a perfect seed-match; these features are not present in other computational prediction methods. PMID:23863844

  15. Towards Accurate Molecular Modeling of Plastic Bonded Explosives

    NASA Astrophysics Data System (ADS)

    Chantawansri, T. L.; Andzelm, J.; Taylor, D.; Byrd, E.; Rice, B.

    2010-03-01

    There is substantial interest in identifying the controlling factors that influence the susceptibility of polymer bonded explosives (PBXs) to accidental initiation. Numerous Molecular Dynamics (MD) simulations of PBXs using the COMPASS force field have been reported in recent years, where the validity of the force field in modeling the solid EM fill has been judged solely on its ability to reproduce lattice parameters, which is an insufficient metric. Performance of the COMPASS force field in modeling EMs and the polymeric binder has been assessed by calculating structural, thermal, and mechanical properties, where only fair agreement with experimental data is obtained. We performed MD simulations using the COMPASS force field for the polymer binder hydroxyl-terminated polybutadiene and five EMs: cyclotrimethylenetrinitramine, 1,3,5,7-tetranitro-1,3,5,7-tetra-azacyclo-octane, 2,4,6,8,10,12-hexantirohexaazazisowurzitane, 2,4,6-trinitro-1,3,5-benzenetriamine, and pentaerythritol tetranitate. Predicted EM crystallographic and molecular structural parameters, as well as calculated properties for the binder will be compared with experimental results for different simulation conditions. We also present novel simulation protocols, which improve agreement between experimental and computation results thus leading to the accurate modeling of PBXs.

  16. An accurate dynamical electron diffraction algorithm for reflection high-energy electron diffraction

    NASA Astrophysics Data System (ADS)

    Huang, J.; Cai, C. Y.; Lv, C. L.; Zhou, G. W.; Wang, Y. G.

    2015-12-01

    The conventional multislice method (CMS) method, one of the most popular dynamical electron diffraction calculation procedures in transmission electron microscopy, was introduced to calculate reflection high-energy electron diffraction (RHEED) as it is well adapted to deal with the deviations from the periodicity in the direction parallel to the surface. However, in the present work, we show that the CMS method is no longer sufficiently accurate for simulating RHEED with the accelerating voltage 3-100 kV because of the high-energy approximation. An accurate multislice (AMS) method can be an alternative for more accurate RHEED calculations with reasonable computing time. A detailed comparison of the numerical calculation of the AMS method and the CMS method is carried out with respect to different accelerating voltages, surface structure models, Debye-Waller factors and glancing angles.

  17. Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets

    NASA Astrophysics Data System (ADS)

    Heaps, Charles W.; Mazziotti, David A.

    2016-08-01

    Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schrödinger equation with N Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from O ( N 2 ) to O ( N ) . By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing the nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems: the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-dimensional model for collinear triatomic vibrational dynamics. In all cases, the pseudospectral Gaussian method is in quantitative agreement with numerically exact calculations. The results are promising for nonadiabatic molecular dynamics in molecular systems where strongly correlated ground or excited states require expensive electronic structure calculations.

  18. Accurate direct Eulerian simulation of dynamic elastic-plastic flow

    SciTech Connect

    Kamm, James R; Walter, John W

    2009-01-01

    The simulation of dynamic, large strain deformation is an important, difficult, and unsolved computational challenge. Existing Eulerian schemes for dynamic material response are plagued by unresolved issues. We present a new scheme for the first-order system of elasto-plasticity equations in the Eulerian frame. This system has an intrinsic constraint on the inverse deformation gradient. Standard Godunov schemes do not satisfy this constraint. The method of Flux Distributions (FD) was devised to discretely enforce such constraints for numerical schemes with cell-centered variables. We describe a Flux Distribution approach that enforces the inverse deformation gradient constraint. As this approach is new and novel, we do not yet have numerical results to validate our claims. This paper is the first installment of our program to develop this new method.

  19. Aircraft Dynamic Modeling in Turbulence

    NASA Technical Reports Server (NTRS)

    Morelli, Eugene A.; Cunninham, Kevin

    2012-01-01

    A method for accurately identifying aircraft dynamic models in turbulence was developed and demonstrated. The method uses orthogonal optimized multisine excitation inputs and an analytic method for enhancing signal-to-noise ratio for dynamic modeling in turbulence. A turbulence metric was developed to accurately characterize the turbulence level using flight measurements. The modeling technique was demonstrated in simulation, then applied to a subscale twin-engine jet transport aircraft in flight. Comparisons of modeling results obtained in turbulent air to results obtained in smooth air were used to demonstrate the effectiveness of the approach.

  20. Accurate boundary conditions for exterior problems in gas dynamics

    NASA Technical Reports Server (NTRS)

    Hagstrom, Thomas; Hariharan, S. I.

    1988-01-01

    The numerical solution of exterior problems is typically accomplished by introducing an artificial, far field boundary and solving the equations on a truncated domain. For hyperbolic systems, boundary conditions at this boundary are often derived by imposing a principle of no reflection. However, waves with spherical symmetry in gas dynamics satisfy equations where incoming and outgoing Riemann variables are coupled. This suggests that natural reflections may be important. A reflecting boundary condition is proposed based on an asymptotic solution of the far field equations. Nonlinear energy estimates are obtained for the truncated problem and numerical experiments presented to validate the theory.

  1. Accurate boundary conditions for exterior problems in gas dynamics

    NASA Technical Reports Server (NTRS)

    Hagstrom, Thomas; Hariharan, S. I.

    1988-01-01

    The numerical solution of exterior problems is typically accomplished by introducing an artificial, far-field boundary and solving the equations on a truncated domain. For hyperbolic systems, boundary conditions at this boundary are often derived by imposing a principle of no reflection. However, waves with spherical symmetry in gas dynamics satisfy equations where incoming and outgoing Riemann variables are coupled. This suggests that natural reflections may be important. A reflecting boundary condition is proposed based on an asymptotic solution of the far-field equations. Nonlinear energy estimates are obtained for the truncated problem and numerical experiments presented to validate the theory.

  2. Dynamic pseudos: How accurate outside their parent case?

    SciTech Connect

    Ekrann, S.; Mykkeltveit, J.

    1995-12-31

    If properly constructed, dynamic pseudos allow the parent solution from which they were derived to be exactly reproduced, in a certain well-defined sense, in a subsequent coarse grid simulation. The paper reports extensive numerical experimentation, in 1D homogeneous and heterogeneous media, to determine the performance of pseudos when used outside their parent case. The authors perturb fluid viscosities and injection rate, as well as realization. Parent solutions are produced analytically, via a generalization of the Buckley-Leverett technique, as are true solutions in off-parent cases. Capillarity is neglected in these experiments, while gravity is sometimes retained in order to force rate sensitivity.

  3. Water wave model with accurate dispersion and vertical vorticity

    NASA Astrophysics Data System (ADS)

    Bokhove, Onno

    2010-05-01

    Cotter and Bokhove (Journal of Engineering Mathematics 2010) derived a variational water wave model with accurate dispersion and vertical vorticity. In one limit, it leads to Luke's variational principle for potential flow water waves. In the another limit it leads to the depth-averaged shallow water equations including vertical vorticity. Presently, focus will be put on the Hamiltonian formulation of the variational model and its boundary conditions.

  4. Eliminating Piezoresistivity in Flexible Conducting Polymers for Accurate Temperature Sensing under Dynamic Mechanical Deformations.

    PubMed

    Sezen, Melda; Register, Jeffrey T; Yao, Yao; Glisic, Branko; Loo, Yueh-Lin

    2016-06-01

    The polarity and the magnitude of polyaniline's gauge factor are tuned through structural modification. Combining conducting polymers with gauge factors of opposite polarities yields an accurate temperature sensor, even when deployed under dynamic strains. PMID:27061270

  5. Local Debonding and Fiber Breakage in Composite Materials Modeled Accurately

    NASA Technical Reports Server (NTRS)

    Bednarcyk, Brett A.; Arnold, Steven M.

    2001-01-01

    A prerequisite for full utilization of composite materials in aerospace components is accurate design and life prediction tools that enable the assessment of component performance and reliability. Such tools assist both structural analysts, who design and optimize structures composed of composite materials, and materials scientists who design and optimize the composite materials themselves. NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) software package (http://www.grc.nasa.gov/WWW/LPB/mac) addresses this need for composite design and life prediction tools by providing a widely applicable and accurate approach to modeling composite materials. Furthermore, MAC/GMC serves as a platform for incorporating new local models and capabilities that are under development at NASA, thus enabling these new capabilities to progress rapidly to a stage in which they can be employed by the code's end users.

  6. An Accurate Temperature Correction Model for Thermocouple Hygrometers 1

    PubMed Central

    Savage, Michael J.; Cass, Alfred; de Jager, James M.

    1982-01-01

    Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques. In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38°C). The model based on calibration at two temperatures is superior to that based on only one calibration. The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25°C, if the calibration slopes are corrected for temperature. PMID:16662241

  7. An accurate temperature correction model for thermocouple hygrometers.

    PubMed

    Savage, M J; Cass, A; de Jager, J M

    1982-02-01

    Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques.In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38 degrees C). The model based on calibration at two temperatures is superior to that based on only one calibration.The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25 degrees C, if the calibration slopes are corrected for temperature. PMID:16662241

  8. On the importance of having accurate data for astrophysical modelling

    NASA Astrophysics Data System (ADS)

    Lique, Francois

    2016-06-01

    The Herschel telescope and the ALMA and NOEMA interferometers have opened new windows of observation for wavelengths ranging from far infrared to sub-millimeter with spatial and spectral resolutions previously unmatched. To make the most of these observations, an accurate knowledge of the physical and chemical processes occurring in the interstellar and circumstellar media is essential.In this presentation, I will discuss what are the current needs of astrophysics in terms of molecular data and I will show that accurate molecular data are crucial for the proper determination of the physical conditions in molecular clouds.First, I will focus on collisional excitation studies that are needed for molecular lines modelling beyond the Local Thermodynamic Equilibrium (LTE) approach. In particular, I will show how new collisional data for the HCN and HNC isomers, two tracers of star forming conditions, have allowed solving the problem of their respective abundance in cold molecular clouds. I will also present the last collisional data that have been computed in order to analyse new highly resolved observations provided by the ALMA interferometer.Then, I will present the calculation of accurate rate constants for the F+H2 → HF+H and Cl+H2 ↔ HCl+H reactions, which have allowed a more accurate determination of the physical conditions in diffuse molecular clouds. I will also present the recent work on the ortho-para-H2 conversion due to hydrogen exchange that allow more accurate determination of the ortho-to-para-H2 ratio in the universe and that imply a significant revision of the cooling mechanism in astrophysical media.

  9. Accurate method of modeling cluster scaling relations in modified gravity

    NASA Astrophysics Data System (ADS)

    He, Jian-hua; Li, Baojiu

    2016-06-01

    We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.

  10. Anisotropic Turbulence Modeling for Accurate Rod Bundle Simulations

    SciTech Connect

    Baglietto, Emilio

    2006-07-01

    An improved anisotropic eddy viscosity model has been developed for accurate predictions of the thermal hydraulic performances of nuclear reactor fuel assemblies. The proposed model adopts a non-linear formulation of the stress-strain relationship in order to include the reproduction of the anisotropic phenomena, and in combination with an optimized low-Reynolds-number formulation based on Direct Numerical Simulation (DNS) to produce correct damping of the turbulent viscosity in the near wall region. This work underlines the importance of accurate anisotropic modeling to faithfully reproduce the scale of the turbulence driven secondary flows inside the bundle subchannels, by comparison with various isothermal and heated experimental cases. The very low scale secondary motion is responsible for the increased turbulence transport which produces a noticeable homogenization of the velocity distribution and consequently of the circumferential cladding temperature distribution, which is of main interest in bundle design. Various fully developed bare bundles test cases are shown for different geometrical and flow conditions, where the proposed model shows clearly improved predictions, in close agreement with experimental findings, for regular as well as distorted geometries. Finally the applicability of the model for practical bundle calculations is evaluated through its application in the high-Reynolds form on coarse grids, with excellent results. (author)

  11. Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics.

    PubMed

    Montoya-Castillo, Andrés; Reichman, David R

    2016-05-14

    We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics. PMID:27179468

  12. Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics

    NASA Astrophysics Data System (ADS)

    Montoya-Castillo, Andrés; Reichman, David R.

    2016-05-01

    We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.

  13. Mouse models of human AML accurately predict chemotherapy response

    PubMed Central

    Zuber, Johannes; Radtke, Ina; Pardee, Timothy S.; Zhao, Zhen; Rappaport, Amy R.; Luo, Weijun; McCurrach, Mila E.; Yang, Miao-Miao; Dolan, M. Eileen; Kogan, Scott C.; Downing, James R.; Lowe, Scott W.

    2009-01-01

    The genetic heterogeneity of cancer influences the trajectory of tumor progression and may underlie clinical variation in therapy response. To model such heterogeneity, we produced genetically and pathologically accurate mouse models of common forms of human acute myeloid leukemia (AML) and developed methods to mimic standard induction chemotherapy and efficiently monitor therapy response. We see that murine AMLs harboring two common human AML genotypes show remarkably diverse responses to conventional therapy that mirror clinical experience. Specifically, murine leukemias expressing the AML1/ETO fusion oncoprotein, associated with a favorable prognosis in patients, show a dramatic response to induction chemotherapy owing to robust activation of the p53 tumor suppressor network. Conversely, murine leukemias expressing MLL fusion proteins, associated with a dismal prognosis in patients, are drug-resistant due to an attenuated p53 response. Our studies highlight the importance of genetic information in guiding the treatment of human AML, functionally establish the p53 network as a central determinant of chemotherapy response in AML, and demonstrate that genetically engineered mouse models of human cancer can accurately predict therapy response in patients. PMID:19339691

  14. Mouse models of human AML accurately predict chemotherapy response.

    PubMed

    Zuber, Johannes; Radtke, Ina; Pardee, Timothy S; Zhao, Zhen; Rappaport, Amy R; Luo, Weijun; McCurrach, Mila E; Yang, Miao-Miao; Dolan, M Eileen; Kogan, Scott C; Downing, James R; Lowe, Scott W

    2009-04-01

    The genetic heterogeneity of cancer influences the trajectory of tumor progression and may underlie clinical variation in therapy response. To model such heterogeneity, we produced genetically and pathologically accurate mouse models of common forms of human acute myeloid leukemia (AML) and developed methods to mimic standard induction chemotherapy and efficiently monitor therapy response. We see that murine AMLs harboring two common human AML genotypes show remarkably diverse responses to conventional therapy that mirror clinical experience. Specifically, murine leukemias expressing the AML1/ETO fusion oncoprotein, associated with a favorable prognosis in patients, show a dramatic response to induction chemotherapy owing to robust activation of the p53 tumor suppressor network. Conversely, murine leukemias expressing MLL fusion proteins, associated with a dismal prognosis in patients, are drug-resistant due to an attenuated p53 response. Our studies highlight the importance of genetic information in guiding the treatment of human AML, functionally establish the p53 network as a central determinant of chemotherapy response in AML, and demonstrate that genetically engineered mouse models of human cancer can accurately predict therapy response in patients. PMID:19339691

  15. An accurate model potential for alkali neon systems.

    PubMed

    Zanuttini, D; Jacquet, E; Giglio, E; Douady, J; Gervais, B

    2009-12-01

    We present a detailed investigation of the ground and lowest excited states of M-Ne dimers, for M=Li, Na, and K. We show that the potential energy curves of these Van der Waals dimers can be obtained accurately by considering the alkali neon systems as one-electron systems. Following previous authors, the model describes the evolution of the alkali valence electron in the combined potentials of the alkali and neon cores by means of core polarization pseudopotentials. The key parameter for an accurate model is the M(+)-Ne potential energy curve, which was obtained by means of ab initio CCSD(T) calculation using a large basis set. For each MNe dimer, a systematic comparison with ab initio computation of the potential energy curve for the X, A, and B states shows the remarkable accuracy of the model. The vibrational analysis and the comparison with existing experimental data strengthens this conclusion and allows for a precise assignment of the vibrational levels. PMID:19968334

  16. Turbulence Models for Accurate Aerothermal Prediction in Hypersonic Flows

    NASA Astrophysics Data System (ADS)

    Zhang, Xiang-Hong; Wu, Yi-Zao; Wang, Jiang-Feng

    Accurate description of the aerodynamic and aerothermal environment is crucial to the integrated design and optimization for high performance hypersonic vehicles. In the simulation of aerothermal environment, the effect of viscosity is crucial. The turbulence modeling remains a major source of uncertainty in the computational prediction of aerodynamic forces and heating. In this paper, three turbulent models were studied: the one-equation eddy viscosity transport model of Spalart-Allmaras, the Wilcox k-ω model and the Menter SST model. For the k-ω model and SST model, the compressibility correction, press dilatation and low Reynolds number correction were considered. The influence of these corrections for flow properties were discussed by comparing with the results without corrections. In this paper the emphasis is on the assessment and evaluation of the turbulence models in prediction of heat transfer as applied to a range of hypersonic flows with comparison to experimental data. This will enable establishing factor of safety for the design of thermal protection systems of hypersonic vehicle.

  17. Model describes subsea control dynamics

    SciTech Connect

    Not Available

    1988-02-01

    A mathematical model of the hydraulic control systems for subsea completions and their umbilicals has been developed and applied successfully to Jabiru and Challis field production projects in the Timor Sea. The model overcomes the limitations of conventional linear steady state models and yields for the hydraulic system an accurate description of its dynamic response, including the valve shut-in times and the pressure transients. Results of numerical simulations based on the model are in good agreement with measurements of the dynamic response of the tree valves and umbilicals made during land testing.

  18. Generating Facial Expressions Using an Anatomically Accurate Biomechanical Model.

    PubMed

    Wu, Tim; Hung, Alice; Mithraratne, Kumar

    2014-11-01

    This paper presents a computational framework for modelling the biomechanics of human facial expressions. A detailed high-order (Cubic-Hermite) finite element model of the human head was constructed using anatomical data segmented from magnetic resonance images. The model includes a superficial soft-tissue continuum consisting of skin, the subcutaneous layer and the superficial Musculo-Aponeurotic system. Embedded within this continuum mesh, are 20 pairs of facial muscles which drive facial expressions. These muscles were treated as transversely-isotropic and their anatomical geometries and fibre orientations were accurately depicted. In order to capture the relative composition of muscles and fat, material heterogeneity was also introduced into the model. Complex contact interactions between the lips, eyelids, and between superficial soft tissue continuum and deep rigid skeletal bones were also computed. In addition, this paper investigates the impact of incorporating material heterogeneity and contact interactions, which are often neglected in similar studies. Four facial expressions were simulated using the developed model and the results were compared with surface data obtained from a 3D structured-light scanner. Predicted expressions showed good agreement with the experimental data. PMID:26355331

  19. Inverter Modeling For Accurate Energy Predictions Of Tracking HCPV Installations

    NASA Astrophysics Data System (ADS)

    Bowman, J.; Jensen, S.; McDonald, Mark

    2010-10-01

    High efficiency high concentration photovoltaic (HCPV) solar plants of megawatt scale are now operational, and opportunities for expanded adoption are plentiful. However, effective bidding for sites requires reliable prediction of energy production. HCPV module nameplate power is rated for specific test conditions; however, instantaneous HCPV power varies due to site specific irradiance and operating temperature, and is degraded by soiling, protective stowing, shading, and electrical connectivity. These factors interact with the selection of equipment typically supplied by third parties, e.g., wire gauge and inverters. We describe a time sequence model accurately accounting for these effects that predicts annual energy production, with specific reference to the impact of the inverter on energy output and interactions between system-level design decisions and the inverter. We will also show two examples, based on an actual field design, of inverter efficiency calculations and the interaction between string arrangements and inverter selection.

  20. Fast, Accurate Simulation of Polaron Dynamics and Multidimensional Spectroscopy by Multiple Davydov Trial States.

    PubMed

    Zhou, Nengji; Chen, Lipeng; Huang, Zhongkai; Sun, Kewei; Tanimura, Yoshitaka; Zhao, Yang

    2016-03-10

    By employing the Dirac-Frenkel time-dependent variational principle, we study the dynamical properties of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling. A linear combination of the Davydov D1 (D2) ansatz, referred to as the "multi-D1 ansatz" ("multi-D2 ansatz"), is used as the trial state with enhanced accuracy but without sacrificing efficiency. The time evolution of the exciton probability is found to be in perfect agreement with that of the hierarchy equations of motion, demonstrating the promise the multiple Davydov trial states hold as an efficient, robust description of dynamics of complex quantum systems. In addition to the linear absorption spectra computed for both diagonal and off-diagonal cases, for the first time, 2D spectra have been calculated for systems with off-diagonal exciton-phonon coupling by employing the multiple D2 ansatz to compute the nonlinear response function, testifying to the great potential of the multiple D2 ansatz for fast, accurate implementation of multidimensional spectroscopy. It is found that the signal exhibits a single peak for weak off-diagonal coupling, while a vibronic multipeak structure appears for strong off-diagonal coupling. PMID:26871592

  1. Accurate, low-cost 3D-models of gullies

    NASA Astrophysics Data System (ADS)

    Onnen, Nils; Gronz, Oliver; Ries, Johannes B.; Brings, Christine

    2015-04-01

    Soil erosion is a widespread problem in arid and semi-arid areas. The most severe form is the gully erosion. They often cut into agricultural farmland and can make a certain area completely unproductive. To understand the development and processes inside and around gullies, we calculated detailed 3D-models of gullies in the Souss Valley in South Morocco. Near Taroudant, we had four study areas with five gullies different in size, volume and activity. By using a Canon HF G30 Camcorder, we made varying series of Full HD videos with 25fps. Afterwards, we used the method Structure from Motion (SfM) to create the models. To generate accurate models maintaining feasible runtimes, it is necessary to select around 1500-1700 images from the video, while the overlap of neighboring images should be at least 80%. In addition, it is very important to avoid selecting photos that are blurry or out of focus. Nearby pixels of a blurry image tend to have similar color values. That is why we used a MATLAB script to compare the derivatives of the images. The higher the sum of the derivative, the sharper an image of similar objects. MATLAB subdivides the video into image intervals. From each interval, the image with the highest sum is selected. E.g.: 20min. video at 25fps equals 30.000 single images. The program now inspects the first 20 images, saves the sharpest and moves on to the next 20 images etc. Using this algorithm, we selected 1500 images for our modeling. With VisualSFM, we calculated features and the matches between all images and produced a point cloud. Then, MeshLab has been used to build a surface out of it using the Poisson surface reconstruction approach. Afterwards we are able to calculate the size and the volume of the gullies. It is also possible to determine soil erosion rates, if we compare the data with old recordings. The final step would be the combination of the terrestrial data with the data from our aerial photography. So far, the method works well and we

  2. An Accurate In Vitro Model of the E. coli Envelope

    PubMed Central

    Clifton, Luke A; Holt, Stephen A; Hughes, Arwel V; Daulton, Emma L; Arunmanee, Wanatchaporn; Heinrich, Frank; Khalid, Syma; Jefferies, Damien; Charlton, Timothy R; Webster, John R P; Kinane, Christian J; Lakey, Jeremy H

    2015-01-01

    Gram-negative bacteria are an increasingly serious source of antibiotic-resistant infections, partly owing to their characteristic protective envelope. This complex, 20 nm thick barrier includes a highly impermeable, asymmetric bilayer outer membrane (OM), which plays a pivotal role in resisting antibacterial chemotherapy. Nevertheless, the OM molecular structure and its dynamics are poorly understood because the structure is difficult to recreate or study in vitro. The successful formation and characterization of a fully asymmetric model envelope using Langmuir–Blodgett and Langmuir–Schaefer methods is now reported. Neutron reflectivity and isotopic labeling confirmed the expected structure and asymmetry and showed that experiments with antibacterial proteins reproduced published in vivo behavior. By closely recreating natural OM behavior, this model provides a much needed robust system for antibiotic development. PMID:26331292

  3. Particle Image Velocimetry Measurements in an Anatomically-Accurate Scaled Model of the Mammalian Nasal Cavity

    NASA Astrophysics Data System (ADS)

    Rumple, Christopher; Krane, Michael; Richter, Joseph; Craven, Brent

    2013-11-01

    The mammalian nose is a multi-purpose organ that houses a convoluted airway labyrinth responsible for respiratory air conditioning, filtering of environmental contaminants, and chemical sensing. Because of the complexity of the nasal cavity, the anatomy and function of these upper airways remain poorly understood in most mammals. However, recent advances in high-resolution medical imaging, computational modeling, and experimental flow measurement techniques are now permitting the study of respiratory airflow and olfactory transport phenomena in anatomically-accurate reconstructions of the nasal cavity. Here, we focus on efforts to manufacture an anatomically-accurate transparent model for stereoscopic particle image velocimetry (SPIV) measurements. Challenges in the design and manufacture of an index-matched anatomical model are addressed. PIV measurements are presented, which are used to validate concurrent computational fluid dynamics (CFD) simulations of mammalian nasal airflow. Supported by the National Science Foundation.

  4. Accurate modelling of flow induced stresses in rigid colloidal aggregates

    NASA Astrophysics Data System (ADS)

    Vanni, Marco

    2015-07-01

    A method has been developed to estimate the motion and the internal stresses induced by a fluid flow on a rigid aggregate. The approach couples Stokesian dynamics and structural mechanics in order to take into account accurately the effect of the complex geometry of the aggregates on hydrodynamic forces and the internal redistribution of stresses. The intrinsic error of the method, due to the low-order truncation of the multipole expansion of the Stokes solution, has been assessed by comparison with the analytical solution for the case of a doublet in a shear flow. In addition, it has been shown that the error becomes smaller as the number of primary particles in the aggregate increases and hence it is expected to be negligible for realistic reproductions of large aggregates. The evaluation of internal forces is performed by an adaptation of the matrix methods of structural mechanics to the geometric features of the aggregates and to the particular stress-strain relationship that occurs at intermonomer contacts. A preliminary investigation on the stress distribution in rigid aggregates and their mode of breakup has been performed by studying the response to an elongational flow of both realistic reproductions of colloidal aggregates (made of several hundreds monomers) and highly simplified structures. A very different behaviour has been evidenced between low-density aggregates with isostatic or weakly hyperstatic structures and compact aggregates with highly hyperstatic configuration. In low-density clusters breakup is caused directly by the failure of the most stressed intermonomer contact, which is typically located in the inner region of the aggregate and hence originates the birth of fragments of similar size. On the contrary, breakup of compact and highly cross-linked clusters is seldom caused by the failure of a single bond. When this happens, it proceeds through the removal of a tiny fragment from the external part of the structure. More commonly, however

  5. Aeroacoustic Flow Phenomena Accurately Captured by New Computational Fluid Dynamics Method

    NASA Technical Reports Server (NTRS)

    Blech, Richard A.

    2002-01-01

    One of the challenges in the computational fluid dynamics area is the accurate calculation of aeroacoustic phenomena, especially in the presence of shock waves. One such phenomenon is "transonic resonance," where an unsteady shock wave at the throat of a convergent-divergent nozzle results in the emission of acoustic tones. The space-time Conservation-Element and Solution-Element (CE/SE) method developed at the NASA Glenn Research Center can faithfully capture the shock waves, their unsteady motion, and the generated acoustic tones. The CE/SE method is a revolutionary new approach to the numerical modeling of physical phenomena where features with steep gradients (e.g., shock waves, phase transition, etc.) must coexist with those having weaker variations. The CE/SE method does not require the complex interpolation procedures (that allow for the possibility of a shock between grid cells) used by many other methods to transfer information between grid cells. These interpolation procedures can add too much numerical dissipation to the solution process. Thus, while shocks are resolved, weaker waves, such as acoustic waves, are washed out.

  6. Accurate numerical verification of the instanton method for macroscopic quantum tunneling: Dynamics of phase slips

    SciTech Connect

    Danshita, Ippei; Polkovnikov, Anatoli

    2010-09-01

    We study the quantum dynamics of supercurrents of one-dimensional Bose gases in a ring optical lattice to verify instanton methods applied to coherent macroscopic quantum tunneling (MQT). We directly simulate the real-time quantum dynamics of supercurrents, where a coherent oscillation between two macroscopically distinct current states occurs due to MQT. The tunneling rate extracted from the coherent oscillation is compared with that given by the instanton method. We find that the instanton method is quantitatively accurate when the effective Planck's constant is sufficiently small. We also find phase slips associated with the oscillations.

  7. Bifunctional Spin Labeling of Muscle Proteins: Accurate Rotational Dynamics, Orientation, and Distance by EPR.

    PubMed

    Thompson, Andrew R; Binder, Benjamin P; McCaffrey, Jesse E; Svensson, Bengt; Thomas, David D

    2015-01-01

    While EPR allows for the characterization of protein structure and function due to its exquisite sensitivity to spin label dynamics, orientation, and distance, these measurements are often limited in sensitivity due to the use of labels that are attached via flexible monofunctional bonds, incurring additional disorder and nanosecond dynamics. In this chapter, we present methods for using a bifunctional spin label (BSL) to measure muscle protein structure and dynamics. We demonstrate that bifunctional attachment eliminates nanosecond internal rotation of the spin label, thereby allowing the accurate measurement of protein backbone rotational dynamics, including microsecond-to-millisecond motions by saturation transfer EPR. BSL also allows for accurate determination of helix orientation and disorder in mechanically and magnetically aligned systems, due to the label's stereospecific attachment. Similarly, labeling with a pair of BSL greatly enhances the resolution and accuracy of distance measurements measured by double electron-electron resonance (DEER). Finally, when BSL is applied to a protein with high helical content in an assembly with high orientational order (e.g., muscle fiber or membrane), two-probe DEER experiments can be combined with single-probe EPR experiments on an oriented sample in a process we call BEER, which has the potential for ab initio high-resolution structure determination. PMID:26477249

  8. Applying an accurate spherical model to gamma-ray burst afterglow observations

    NASA Astrophysics Data System (ADS)

    Leventis, K.; van der Horst, A. J.; van Eerten, H. J.; Wijers, R. A. M. J.

    2013-05-01

    We present results of model fits to afterglow data sets of GRB 970508, GRB 980703 and GRB 070125, characterized by long and broad-band coverage. The model assumes synchrotron radiation (including self-absorption) from a spherical adiabatic blast wave and consists of analytic flux prescriptions based on numerical results. For the first time it combines the accuracy of hydrodynamic simulations through different stages of the outflow dynamics with the flexibility of simple heuristic formulas. The prescriptions are especially geared towards accurate description of the dynamical transition of the outflow from relativistic to Newtonian velocities in an arbitrary power-law density environment. We show that the spherical model can accurately describe the data only in the case of GRB 970508, for which we find a circumburst medium density n ∝ r-2. We investigate in detail the implied spectra and physical parameters of that burst. For the microphysics we show evidence for equipartition between the fraction of energy density carried by relativistic electrons and magnetic field. We also find that for the blast wave to be adiabatic, the fraction of electrons accelerated at the shock has to be smaller than 1. We present best-fitting parameters for the afterglows of all three bursts, including uncertainties in the parameters of GRB 970508, and compare the inferred values to those obtained by different authors.

  9. Accurate modeling of switched reluctance machine based on hybrid trained WNN

    SciTech Connect

    Song, Shoujun Ge, Lefei; Ma, Shaojie; Zhang, Man

    2014-04-15

    According to the strong nonlinear electromagnetic characteristics of switched reluctance machine (SRM), a novel accurate modeling method is proposed based on hybrid trained wavelet neural network (WNN) which combines improved genetic algorithm (GA) with gradient descent (GD) method to train the network. In the novel method, WNN is trained by GD method based on the initial weights obtained per improved GA optimization, and the global parallel searching capability of stochastic algorithm and local convergence speed of deterministic algorithm are combined to enhance the training accuracy, stability and speed. Based on the measured electromagnetic characteristics of a 3-phase 12/8-pole SRM, the nonlinear simulation model is built by hybrid trained WNN in Matlab. The phase current and mechanical characteristics from simulation under different working conditions meet well with those from experiments, which indicates the accuracy of the model for dynamic and static performance evaluation of SRM and verifies the effectiveness of the proposed modeling method.

  10. An accurate and comprehensive model of thin fluid flows with inertia on curved substrates

    NASA Astrophysics Data System (ADS)

    Roberts, A. J.; Li, Zhenquan

    2006-04-01

    Consider the three-dimensional flow of a viscous Newtonian fluid upon a curved two-dimensional substrate when the fluid film is thin, as occurs in many draining, coating and biological flows. We derive a comprehensive model of the dynamics of the film, the model being expressed in terms of the film thickness eta and the average lateral velocity bar{bm u}. Centre manifold theory assures us that the model accurately and systematically includes the effects of the curvature of substrate, gravitational body force, fluid inertia and dissipation. The model resolves wavelike phenomena in the dynamics of viscous fluid flows over arbitrarily curved substrates such as cylinders, tubes and spheres. We briefly illustrate its use in simulating drop formation on cylindrical fibres, wave transitions, three-dimensional instabilities, Faraday waves, viscous hydraulic jumps, flow vortices in a compound channel and flow down and up a step. These models are the most complete models for thin-film flow of a Newtonian fluid; many other thin-film models can be obtained by different restrictions and truncations of the model derived here.

  11. New process model proves accurate in tests on catalytic reformer

    SciTech Connect

    Aguilar-Rodriguez, E.; Ancheyta-Juarez, J. )

    1994-07-25

    A mathematical model has been devised to represent the process that takes place in a fixed-bed, tubular, adiabatic catalytic reforming reactor. Since its development, the model has been applied to the simulation of a commercial semiregenerative reformer. The development of mass and energy balances for this reformer led to a model that predicts both concentration and temperature profiles along the reactor. A comparison of the model's results with experimental data illustrates its accuracy at predicting product profiles. Simple steps show how the model can be applied to simulate any fixed-bed catalytic reformer.

  12. Coupling Efforts to the Accurate and Efficient Tsunami Modelling System

    NASA Astrophysics Data System (ADS)

    Son, S.

    2015-12-01

    In the present study, we couple two different types of tsunami models, i.e., nondispersive shallow water model of characteristic form(MOST ver.4) and dispersive Boussinesq model of non-characteristic form(Son et al. (2011)) in an attempt to improve modelling accuracy and efficiency. Since each model deals with different type of primary variables, additional care on matching boundary condition is required. Using an absorbing-generating boundary condition developed by Van Dongeren and Svendsen(1997), model coupling and integration is achieved. Characteristic variables(i.e., Riemann invariants) in MOST are converted to non-characteristic variables for Boussinesq solver without any loss of physical consistency. Established modelling system has been validated through typical test problems to realistic tsunami events. Simulated results reveal good performance of developed modelling system. Since coupled modelling system provides advantageous flexibility feature during implementation, great efficiencies and accuracies are expected to be gained through spot-focusing application of Boussinesq model inside the entire domain of tsunami propagation.

  13. A new sensor system for accurate and precise determination of sediment dynamics and position.

    NASA Astrophysics Data System (ADS)

    Maniatis, Georgios; Hoey, Trevor; Sventek, Joseph; Hodge, Rebecca

    2014-05-01

    Sediment transport processes control many significant geomorphological changes. Consequently, sediment transport dynamics are studied across a wide range of scales leading to application of a variety of conceptually different mathematical descriptions (models) and data acquisition techniques (sensing). For river sediment transport processes both Eulerian and Lagrangian formulations are used. Data are gathered using a very wide range of sensing techniques that are not always compatible with the conceptual formulation applied. We are concerned with small to medium sediment grain-scale motion in gravel-bed rivers, and other coarse-grained environments, and: a) are developing a customised environmental sensor capable of providing coherent data that reliably record the motion; and, b) provide a mathematical framework in which these data can be analysed and interpreted, this being compatible with current stochastic approaches to sediment transport theory. Here we present results from three different aspects of the above developmental process. Firstly, we present a requirement analysis for the sensor based on the state of the art of the existing technologies. We focus on the factors that enhance data coherence and representativeness, extending the common practice for optimization which is based exclusively on electronics/computing related criteria. This analysis leads to formalization of a method that permits accurate control on the physical properties of the sensor using contemporary rapid prototyping techniques [Maniatis et al. 2013]. Secondly the first results are presented from a series of entrainment experiments in a 5 x 0.8 m flume in which a prototype sensor was deployed to monitor entrainment dynamics under increasing flow conditions (0.037 m3.s-1). The sensor was enclosed in an idealized spherical case (111 mm diameter) and placed on a constructed bed of hemispheres of the same diameter. We measured 3-axial inertial acceleration (as a measure of flow stress

  14. Improved dynamic compensation for accurate cutting force measurements in milling applications

    NASA Astrophysics Data System (ADS)

    Scippa, A.; Sallese, L.; Grossi, N.; Campatelli, G.

    2015-03-01

    Accurate cutting-force measurements appear to be the key information in most of the machining related studies as they are fundamental in understanding the cutting processes, optimizing the cutting operations and evaluating the presence of instabilities that could affect the effectiveness of cutting processes. A variety of specifically designed transducers are commercially available nowadays and many different approaches in measuring cutting forces are presented in literature. The available transducers, though, express some limitations since they are conditioned by the vibration of the surrounding system and by the transducer's natural frequency. These parameters can drastically affect the measurement accuracy in some cases; hence an effective and accurate tool is required to compensate those dynamically induced errors in cutting force measurements. This work is aimed at developing and testing a compensation technique based on Kalman filter estimator. Two different approaches named "band-fitting" and "parallel elaboration" methods, have been developed to extend applications of this compensation technique, especially for milling purpose. The compensation filter has been designed upon the experimentally identified system's dynamic and its accuracy and effectiveness has been evaluated by numerical and experimental tests. Finally its specific application in cutting force measurements compensation is described.

  15. Modeling Climate Dynamically

    ERIC Educational Resources Information Center

    Walsh, Jim; McGehee, Richard

    2013-01-01

    A dynamical systems approach to energy balance models of climate is presented, focusing on low order, or conceptual, models. Included are global average and latitude-dependent, surface temperature models. The development and analysis of the differential equations and corresponding bifurcation diagrams provides a host of appropriate material for…

  16. Automated adaptive inference of phenomenological dynamical models

    PubMed Central

    Daniels, Bryan C.; Nemenman, Ilya

    2015-01-01

    Dynamics of complex systems is often driven by large and intricate networks of microscopic interactions, whose sheer size obfuscates understanding. With limited experimental data, many parameters of such dynamics are unknown, and thus detailed, mechanistic models risk overfitting and making faulty predictions. At the other extreme, simple ad hoc models often miss defining features of the underlying systems. Here we develop an approach that instead constructs phenomenological, coarse-grained models of network dynamics that automatically adapt their complexity to the available data. Such adaptive models produce accurate predictions even when microscopic details are unknown. The approach is computationally tractable, even for a relatively large number of dynamical variables. Using simulated data, it correctly infers the phase space structure for planetary motion, avoids overfitting in a biological signalling system and produces accurate predictions for yeast glycolysis with tens of data points and over half of the interacting species unobserved. PMID:26293508

  17. Automated adaptive inference of phenomenological dynamical models

    NASA Astrophysics Data System (ADS)

    Daniels, Bryan C.; Nemenman, Ilya

    2015-08-01

    Dynamics of complex systems is often driven by large and intricate networks of microscopic interactions, whose sheer size obfuscates understanding. With limited experimental data, many parameters of such dynamics are unknown, and thus detailed, mechanistic models risk overfitting and making faulty predictions. At the other extreme, simple ad hoc models often miss defining features of the underlying systems. Here we develop an approach that instead constructs phenomenological, coarse-grained models of network dynamics that automatically adapt their complexity to the available data. Such adaptive models produce accurate predictions even when microscopic details are unknown. The approach is computationally tractable, even for a relatively large number of dynamical variables. Using simulated data, it correctly infers the phase space structure for planetary motion, avoids overfitting in a biological signalling system and produces accurate predictions for yeast glycolysis with tens of data points and over half of the interacting species unobserved.

  18. Particle Image Velocimetry Measurements in Anatomically-Accurate Models of the Mammalian Nasal Cavity

    NASA Astrophysics Data System (ADS)

    Rumple, C.; Richter, J.; Craven, B. A.; Krane, M.

    2012-11-01

    A summary of the research being carried out by our multidisciplinary team to better understand the form and function of the nose in different mammalian species that include humans, carnivores, ungulates, rodents, and marine animals will be presented. The mammalian nose houses a convoluted airway labyrinth, where two hallmark features of mammals occur, endothermy and olfaction. Because of the complexity of the nasal cavity, the anatomy and function of these upper airways remain poorly understood in most mammals. However, recent advances in high-resolution medical imaging, computational modeling, and experimental flow measurement techniques are now permitting the study of airflow and respiratory and olfactory transport phenomena in anatomically-accurate reconstructions of the nasal cavity. Here, we focus on efforts to manufacture transparent, anatomically-accurate models for stereo particle image velocimetry (SPIV) measurements of nasal airflow. Challenges in the design and manufacture of index-matched anatomical models are addressed and preliminary SPIV measurements are presented. Such measurements will constitute a validation database for concurrent computational fluid dynamics (CFD) simulations of mammalian respiration and olfaction. Supported by the National Science Foundation.

  19. The importance of accurate muscle modelling for biomechanical analyses: a case study with a lizard skull

    PubMed Central

    Gröning, Flora; Jones, Marc E. H.; Curtis, Neil; Herrel, Anthony; O'Higgins, Paul; Evans, Susan E.; Fagan, Michael J.

    2013-01-01

    Computer-based simulation techniques such as multi-body dynamics analysis are becoming increasingly popular in the field of skull mechanics. Multi-body models can be used for studying the relationships between skull architecture, muscle morphology and feeding performance. However, to be confident in the modelling results, models need to be validated against experimental data, and the effects of uncertainties or inaccuracies in the chosen model attributes need to be assessed with sensitivity analyses. Here, we compare the bite forces predicted by a multi-body model of a lizard (Tupinambis merianae) with in vivo measurements, using anatomical data collected from the same specimen. This subject-specific model predicts bite forces that are very close to the in vivo measurements and also shows a consistent increase in bite force as the bite position is moved posteriorly on the jaw. However, the model is very sensitive to changes in muscle attributes such as fibre length, intrinsic muscle strength and force orientation, with bite force predictions varying considerably when these three variables are altered. We conclude that accurate muscle measurements are crucial to building realistic multi-body models and that subject-specific data should be used whenever possible. PMID:23614944

  20. The importance of accurate muscle modelling for biomechanical analyses: a case study with a lizard skull.

    PubMed

    Gröning, Flora; Jones, Marc E H; Curtis, Neil; Herrel, Anthony; O'Higgins, Paul; Evans, Susan E; Fagan, Michael J

    2013-07-01

    Computer-based simulation techniques such as multi-body dynamics analysis are becoming increasingly popular in the field of skull mechanics. Multi-body models can be used for studying the relationships between skull architecture, muscle morphology and feeding performance. However, to be confident in the modelling results, models need to be validated against experimental data, and the effects of uncertainties or inaccuracies in the chosen model attributes need to be assessed with sensitivity analyses. Here, we compare the bite forces predicted by a multi-body model of a lizard (Tupinambis merianae) with in vivo measurements, using anatomical data collected from the same specimen. This subject-specific model predicts bite forces that are very close to the in vivo measurements and also shows a consistent increase in bite force as the bite position is moved posteriorly on the jaw. However, the model is very sensitive to changes in muscle attributes such as fibre length, intrinsic muscle strength and force orientation, with bite force predictions varying considerably when these three variables are altered. We conclude that accurate muscle measurements are crucial to building realistic multi-body models and that subject-specific data should be used whenever possible. PMID:23614944

  1. An accurate and efficient Lagrangian sub-grid model for multi-particle dispersion

    NASA Astrophysics Data System (ADS)

    Toschi, Federico; Mazzitelli, Irene; Lanotte, Alessandra S.

    2014-11-01

    Many natural and industrial processes involve the dispersion of particle in turbulent flows. Despite recent theoretical progresses in the understanding of particle dynamics in simple turbulent flows, complex geometries often call for numerical approaches based on eulerian Large Eddy Simulation (LES). One important issue related to the Lagrangian integration of tracers in under-resolved velocity fields is connected to the lack of spatial correlations at unresolved scales. Here we propose a computationally efficient Lagrangian model for the sub-grid velocity of tracers dispersed in statistically homogeneous and isotropic turbulent flows. The model incorporates the multi-scale nature of turbulent temporal and spatial correlations that are essential to correctly reproduce the dynamics of multi-particle dispersion. The new model is able to describe the Lagrangian temporal and spatial correlations in clouds of particles. In particular we show that pairs and tetrads dispersion compare well with results from Direct Numerical Simulations of statistically isotropic and homogeneous 3d turbulence. This model may offer an accurate and efficient way to describe multi-particle dispersion in under resolved turbulent velocity fields such as the one employed in eulerian LES. This work is part of the research programmes FP112 of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO). We acknowledge support from the EU COST Action MP0806.

  2. Magnetic field models of nine CP stars from "accurate" measurements

    NASA Astrophysics Data System (ADS)

    Glagolevskij, Yu. V.

    2013-01-01

    The dipole models of magnetic fields in nine CP stars are constructed based on the measurements of metal lines taken from the literature, and performed by the LSD method with an accuracy of 10-80 G. The model parameters are compared with the parameters obtained for the same stars from the hydrogen line measurements. For six out of nine stars the same type of structure was obtained. Some parameters, such as the field strength at the poles B p and the average surface magnetic field B s differ considerably in some stars due to differences in the amplitudes of phase dependences B e (Φ) and B s (Φ), obtained by different authors. It is noted that a significant increase in the measurement accuracy has little effect on the modelling of the large-scale structures of the field. By contrast, it is more important to construct the shape of the phase dependence based on a fairly large number of field measurements, evenly distributed by the rotation period phases. It is concluded that the Zeeman component measurement methods have a strong effect on the shape of the phase dependence, and that the measurements of the magnetic field based on the lines of hydrogen are more preferable for modelling the large-scale structures of the field.

  3. Leidenfrost effect: accurate drop shape modeling and new scaling laws

    NASA Astrophysics Data System (ADS)

    Sobac, Benjamin; Rednikov, Alexey; Dorbolo, Stéphane; Colinet, Pierre

    2014-11-01

    In this study, we theoretically investigate the shape of a drop in a Leidenfrost state, focusing on the geometry of the vapor layer. The drop geometry is modeled by numerically matching the solution of the hydrostatic shape of a superhydrophobic drop (for the upper part) with the solution of the lubrication equation of the vapor flow underlying the drop (for the bottom part). The results highlight that the vapor layer, fed by evaporation, forms a concave depression in the drop interface that becomes increasingly marked with the drop size. The vapor layer then consists of a gas pocket in the center and a thin annular neck surrounding it. The film thickness increases with the size of the drop, and the thickness at the neck appears to be of the order of 10--100 μm in the case of water. The model is compared to recent experimental results [Burton et al., Phys. Rev. Lett., 074301 (2012)] and shows an excellent agreement, without any fitting parameter. New scaling laws also emerge from this model. The geometry of the vapor pocket is only weakly dependent on the superheat (and thus on the evaporation rate), this weak dependence being more pronounced in the neck region. In turn, the vapor layer characteristics strongly depend on the drop size.

  4. Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

    SciTech Connect

    Sjostrom, Travis; Daligault, Jerome

    2014-10-10

    Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lower temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.

  5. Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

    DOE PAGESBeta

    Sjostrom, Travis; Daligault, Jerome

    2014-10-10

    Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lowermore » temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.« less

  6. Accurate rotor loads prediction using the FLAP (Force and Loads Analysis Program) dynamics code

    SciTech Connect

    Wright, A.D.; Thresher, R.W.

    1987-10-01

    Accurately predicting wind turbine blade loads and response is very important in predicting the fatigue life of wind turbines. There is a clear need in the wind turbine community for validated and user-friendly structural dynamics codes for predicting blade loads and response. At the Solar Energy Research Institute (SERI), a Force and Loads Analysis Program (FLAP) has been refined and validated and is ready for general use. Currently, FLAP is operational on an IBM-PC compatible computer and can be used to analyze both rigid- and teetering-hub configurations. The results of this paper show that FLAP can be used to accurately predict the deterministic loads for rigid-hub rotors. This paper compares analytical predictions to field test measurements for a three-bladed, upwind turbine with a rigid-hub configuration. The deterministic loads predicted by FLAP are compared with 10-min azimuth averages of blade root flapwise bending moments for different wind speeds. 6 refs., 12 figs., 3 tabs.

  7. An accurate halo model for fitting non-linear cosmological power spectra and baryonic feedback models

    NASA Astrophysics Data System (ADS)

    Mead, A. J.; Peacock, J. A.; Heymans, C.; Joudaki, S.; Heavens, A. F.

    2015-12-01

    We present an optimized variant of the halo model, designed to produce accurate matter power spectra well into the non-linear regime for a wide range of cosmological models. To do this, we introduce physically motivated free parameters into the halo-model formalism and fit these to data from high-resolution N-body simulations. For a variety of Λ cold dark matter (ΛCDM) and wCDM models, the halo-model power is accurate to ≃ 5 per cent for k ≤ 10h Mpc-1 and z ≤ 2. An advantage of our new halo model is that it can be adapted to account for the effects of baryonic feedback on the power spectrum. We demonstrate this by fitting the halo model to power spectra from the OWLS (OverWhelmingly Large Simulations) hydrodynamical simulation suite via parameters that govern halo internal structure. We are able to fit all feedback models investigated at the 5 per cent level using only two free parameters, and we place limits on the range of these halo parameters for feedback models investigated by the OWLS simulations. Accurate predictions to high k are vital for weak-lensing surveys, and these halo parameters could be considered nuisance parameters to marginalize over in future analyses to mitigate uncertainty regarding the details of feedback. Finally, we investigate how lensing observables predicted by our model compare to those from simulations and from HALOFIT for a range of k-cuts and feedback models and quantify the angular scales at which these effects become important. Code to calculate power spectra from the model presented in this paper can be found at https://github.com/alexander-mead/hmcode.

  8. Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals

    PubMed Central

    2012-01-01

    A natural bond orbital (NBO) analysis of unpaired electron spin density in metalloproteins is presented, which allows a fast and robust calculation of paramagnetic NMR parameters. Approximately 90% of the unpaired electron spin density occupies metal–ligand NBOs, allowing the majority of the density to be modeled by only a few NBOs that reflect the chemical bonding environment. We show that the paramagnetic relaxation rate of protons can be calculated accurately using only the metal–ligand NBOs and that these rates are in good agreement with corresponding rates measured experimentally. This holds, in particular, for protons of ligand residues where the point-dipole approximation breaks down. To describe the paramagnetic relaxation of heavy nuclei, also the electron spin density in the local orbitals must be taken into account. Geometric distance restraints for 15N can be derived from the paramagnetic relaxation enhancement and the Fermi contact shift when local NBOs are included in the analysis. Thus, the NBO approach allows us to include experimental paramagnetic NMR parameters of 15N nuclei as restraints in a structure optimization protocol. We performed a molecular dynamics simulation and structure determination of oxidized rubredoxin using the experimentally obtained paramagnetic NMR parameters of 15N. The corresponding structures obtained are in good agreement with the crystal structure of rubredoxin. Thus, the NBO approach allows an accurate description of the geometric structure and the dynamics of metalloproteins, when NMR parameters are available of nuclei in the immediate vicinity of the metal-site. PMID:22329704

  9. When do perturbative approaches accurately capture the dynamics of complex quantum systems?

    PubMed Central

    Fruchtman, Amir; Lambert, Neill; Gauger, Erik M.

    2016-01-01

    Understanding the dynamics of higher-dimensional quantum systems embedded in a complex environment remains a significant theoretical challenge. While several approaches yielding numerically converged solutions exist, these are computationally expensive and often provide only limited physical insight. Here we address the question: when do more intuitive and simpler-to-compute second-order perturbative approaches provide adequate accuracy? We develop a simple analytical criterion and verify its validity for the case of the much-studied FMO dynamics as well as the canonical spin-boson model. PMID:27335176

  10. Oxygen-enhanced MRI accurately identifies, quantifies, and maps tumor hypoxia in preclinical cancer models

    PubMed Central

    O’Connor, James PB; Boult, Jessica KR; Jamin, Yann; Babur, Muhammad; Finegan, Katherine G; Williams, Kaye J; Little, Ross A; Jackson, Alan; Parker, Geoff JM; Reynolds, Andrew R; Waterton, John C; Robinson, Simon P

    2015-01-01

    There is a clinical need for non-invasive biomarkers of tumor hypoxia for prognostic and predictive studies, radiotherapy planning and therapy monitoring. Oxygen enhanced MRI (OE-MRI) is an emerging imaging technique for quantifying the spatial distribution and extent of tumor oxygen delivery in vivo. In OE-MRI, the longitudinal relaxation rate of protons (ΔR1) changes in proportion to the concentration of molecular oxygen dissolved in plasma or interstitial tissue fluid. Therefore, well-oxygenated tissues show positive ΔR1. We hypothesized that the fraction of tumor tissue refractory to oxygen challenge (lack of positive ΔR1, termed “Oxy-R fraction”) would be a robust biomarker of hypoxia in models with varying vascular and hypoxic features. Here we demonstrate that OE-MRI signals are accurate, precise and sensitive to changes in tumor pO2 in highly vascular 786-0 renal cancer xenografts. Furthermore, we show that Oxy-R fraction can quantify the hypoxic fraction in multiple models with differing hypoxic and vascular phenotypes, when used in combination with measurements of tumor perfusion. Finally, Oxy-R fraction can detect dynamic changes in hypoxia induced by the vasomodulator agent hydralazine. In contrast, more conventional biomarkers of hypoxia (derived from blood oxygenation-level dependent MRI and dynamic contrast-enhanced MRI) did not relate to tumor hypoxia consistently. Our results show that the Oxy-R fraction accurately quantifies tumor hypoxia non-invasively and is immediately translatable to the clinic. PMID:26659574

  11. A Biomechanical Model of the Scapulothoracic Joint to Accurately Capture Scapular Kinematics during Shoulder Movements

    PubMed Central

    Seth, Ajay; Matias, Ricardo; Veloso, António P.; Delp, Scott L.

    2016-01-01

    The complexity of shoulder mechanics combined with the movement of skin relative to the scapula makes it difficult to measure shoulder kinematics with sufficient accuracy to distinguish between symptomatic and asymptomatic individuals. Multibody skeletal models can improve motion capture accuracy by reducing the space of possible joint movements, and models are used widely to improve measurement of lower limb kinematics. In this study, we developed a rigid-body model of a scapulothoracic joint to describe the kinematics of the scapula relative to the thorax. This model describes scapular kinematics with four degrees of freedom: 1) elevation and 2) abduction of the scapula on an ellipsoidal thoracic surface, 3) upward rotation of the scapula normal to the thoracic surface, and 4) internal rotation of the scapula to lift the medial border of the scapula off the surface of the thorax. The surface dimensions and joint axes can be customized to match an individual’s anthropometry. We compared the model to “gold standard” bone-pin kinematics collected during three shoulder tasks and found modeled scapular kinematics to be accurate to within 2mm root-mean-squared error for individual bone-pin markers across all markers and movement tasks. As an additional test, we added random and systematic noise to the bone-pin marker data and found that the model reduced kinematic variability due to noise by 65% compared to Euler angles computed without the model. Our scapulothoracic joint model can be used for inverse and forward dynamics analyses and to compute joint reaction loads. The computational performance of the scapulothoracic joint model is well suited for real-time applications; it is freely available for use with OpenSim 3.2, and is customizable and usable with other OpenSim models. PMID:26734761

  12. A Biomechanical Model of the Scapulothoracic Joint to Accurately Capture Scapular Kinematics during Shoulder Movements.

    PubMed

    Seth, Ajay; Matias, Ricardo; Veloso, António P; Delp, Scott L

    2016-01-01

    The complexity of shoulder mechanics combined with the movement of skin relative to the scapula makes it difficult to measure shoulder kinematics with sufficient accuracy to distinguish between symptomatic and asymptomatic individuals. Multibody skeletal models can improve motion capture accuracy by reducing the space of possible joint movements, and models are used widely to improve measurement of lower limb kinematics. In this study, we developed a rigid-body model of a scapulothoracic joint to describe the kinematics of the scapula relative to the thorax. This model describes scapular kinematics with four degrees of freedom: 1) elevation and 2) abduction of the scapula on an ellipsoidal thoracic surface, 3) upward rotation of the scapula normal to the thoracic surface, and 4) internal rotation of the scapula to lift the medial border of the scapula off the surface of the thorax. The surface dimensions and joint axes can be customized to match an individual's anthropometry. We compared the model to "gold standard" bone-pin kinematics collected during three shoulder tasks and found modeled scapular kinematics to be accurate to within 2 mm root-mean-squared error for individual bone-pin markers across all markers and movement tasks. As an additional test, we added random and systematic noise to the bone-pin marker data and found that the model reduced kinematic variability due to noise by 65% compared to Euler angles computed without the model. Our scapulothoracic joint model can be used for inverse and forward dynamics analyses and to compute joint reaction loads. The computational performance of the scapulothoracic joint model is well suited for real-time applications; it is freely available for use with OpenSim 3.2, and is customizable and usable with other OpenSim models. PMID:26734761

  13. Continuum descriptions of membranes and their interaction with proteins: Towards chemically accurate models.

    PubMed

    Argudo, David; Bethel, Neville P; Marcoline, Frank V; Grabe, Michael

    2016-07-01

    Biological membranes deform in response to resident proteins leading to a coupling between membrane shape and protein localization. Additionally, the membrane influences the function of membrane proteins. Here we review contributions to this field from continuum elastic membrane models focusing on the class of models that couple the protein to the membrane. While it has been argued that continuum models cannot reproduce the distortions observed in fully-atomistic molecular dynamics simulations, we suggest that this failure can be overcome by using chemically accurate representations of the protein. We outline our recent advances along these lines with our hybrid continuum-atomistic model, and we show the model is in excellent agreement with fully-atomistic simulations of the nhTMEM16 lipid scramblase. We believe that the speed and accuracy of continuum-atomistic methodologies will make it possible to simulate large scale, slow biological processes, such as membrane morphological changes, that are currently beyond the scope of other computational approaches. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov. PMID:26853937

  14. Earthquake Rupture Dynamics using Adaptive Mesh Refinement and High-Order Accurate Numerical Methods

    NASA Astrophysics Data System (ADS)

    Kozdon, J. E.; Wilcox, L.

    2013-12-01

    Our goal is to develop scalable and adaptive (spatial and temporal) numerical methods for coupled, multiphysics problems using high-order accurate numerical methods. To do so, we are developing an opensource, parallel library known as bfam (available at http://bfam.in). The first application to be developed on top of bfam is an earthquake rupture dynamics solver using high-order discontinuous Galerkin methods and summation-by-parts finite difference methods. In earthquake rupture dynamics, wave propagation in the Earth's crust is coupled to frictional sliding on fault interfaces. This coupling is two-way, required the simultaneous simulation of both processes. The use of laboratory-measured friction parameters requires near-fault resolution that is 4-5 orders of magnitude higher than that needed to resolve the frequencies of interest in the volume. This, along with earlier simulations using a low-order, finite volume based adaptive mesh refinement framework, suggest that adaptive mesh refinement is ideally suited for this problem. The use of high-order methods is motivated by the high level of resolution required off the fault in earlier the low-order finite volume simulations; we believe this need for resolution is a result of the excessive numerical dissipation of low-order methods. In bfam spatial adaptivity is handled using the p4est library and temporal adaptivity will be accomplished through local time stepping. In this presentation we will present the guiding principles behind the library as well as verification of code against the Southern California Earthquake Center dynamic rupture code validation test problems.

  15. Global climate modeling of Saturn's atmosphere: fast and accurate radiative transfer and exploration of seasonal variability

    NASA Astrophysics Data System (ADS)

    Guerlet, Sandrine; Spiga, A.; Sylvestre, M.; Fouchet, T.; Millour, E.; Wordsworth, R.; Leconte, J.; Forget, F.

    2013-10-01

    Recent observations of Saturn’s stratospheric thermal structure and composition revealed new phenomena: an equatorial oscillation in temperature, reminiscent of the Earth's Quasi-Biennal Oscillation ; strong meridional contrasts of hydrocarbons ; a warm “beacon” associated with the powerful 2010 storm. Those signatures cannot be reproduced by 1D photochemical and radiative models and suggest that atmospheric dynamics plays a key role. This motivated us to develop a complete 3D General Circulation Model (GCM) for Saturn, based on the LMDz hydrodynamical core, to explore the circulation, seasonal variability, and wave activity in Saturn's atmosphere. In order to closely reproduce Saturn's radiative forcing, a particular emphasis was put in obtaining fast and accurate radiative transfer calculations. Our radiative model uses correlated-k distributions and spectral discretization tailored for Saturn's atmosphere. We include internal heat flux, ring shadowing and aerosols. We will report on the sensitivity of the model to spectral discretization, spectroscopic databases, and aerosol scenarios (varying particle sizes, opacities and vertical structures). We will also discuss the radiative effect of the ring shadowing on Saturn's atmosphere. We will present a comparison of temperature fields obtained with this new radiative equilibrium model to that inferred from Cassini/CIRS observations. In the troposphere, our model reproduces the observed temperature knee caused by heating at the top of the tropospheric aerosol layer. In the lower stratosphere (20mbar dynamical equatorial oscillation. In the upper stratosphere (p<0.1 mbar), our modeled temperature is 5-10K too low compared to measurements. This suggests that processes other than radiative heating/cooling by trace

  16. Modelling MIZ dynamics in a global model

    NASA Astrophysics Data System (ADS)

    Rynders, Stefanie; Aksenov, Yevgeny; Feltham, Daniel; Nurser, George; Naveira Garabato, Alberto

    2016-04-01

    Exposure of large, previously ice-covered areas of the Arctic Ocean to the wind and surface ocean waves results in the Arctic pack ice cover becoming more fragmented and mobile, with large regions of ice cover evolving into the Marginal Ice Zone (MIZ). The need for better climate predictions, along with growing economic activity in the Polar Oceans, necessitates climate and forecasting models that can simulate fragmented sea ice with a greater fidelity. Current models are not fully fit for the purpose, since they neither model surface ocean waves in the MIZ, nor account for the effect of floe fragmentation on drag, nor include sea ice rheology that represents both the now thinner pack ice and MIZ ice dynamics. All these processes affect the momentum transfer to the ocean. We present initial results from a global ocean model NEMO (Nucleus for European Modelling of the Ocean) coupled to the Los Alamos sea ice model CICE. The model setup implements a novel rheological formulation for sea ice dynamics, accounting for ice floe collisions, thus offering a seamless framework for pack ice and MIZ simulations. The effect of surface waves on ice motion is included through wave pressure and the turbulent kinetic energy of ice floes. In the multidecadal model integrations we examine MIZ and basin scale sea ice and oceanic responses to the changes in ice dynamics. We analyse model sensitivities and attribute them to key sea ice and ocean dynamical mechanisms. The results suggest that the effect of the new ice rheology is confined to the MIZ. However with the current increase in summer MIZ area, which is projected to continue and may become the dominant type of sea ice in the Arctic, we argue that the effects of the combined sea ice rheology will be noticeable in large areas of the Arctic Ocean, affecting sea ice and ocean. With this study we assert that to make more accurate sea ice predictions in the changing Arctic, models need to include MIZ dynamics and physics.

  17. FRF based joint dynamics modeling and identification

    NASA Astrophysics Data System (ADS)

    Mehrpouya, Majid; Graham, Eldon; Park, Simon S.

    2013-08-01

    Complex structures, such as machine tools, are comprised of several substructures connected to each other through joints to form the assembled structures. Joints can have significant contributions on the behavior of the overall assembly and ignoring joint effects in the design stage may result in considerable deviations from the actual dynamic behavior. The identification of joint dynamics enables us to accurately predict overall assembled dynamics by mathematically combining substructure dynamics through the equilibrium and compatibility conditions at the joint. The essence of joint identification is the determination of the difference between the measured overall dynamics and the rigidly coupled substructure dynamics. In this study, we investigate the inverse receptance coupling (IRC) method and the point-mass joint model, which considers the joint as lumped mass, damping and stiffness elements. The dynamic properties of the joint are investigated using both methods through a finite element (FE) simulation and experimental tests. `100

  18. Dynamical model for thyroid

    NASA Astrophysics Data System (ADS)

    Rokni Lamooki, Gholam Reza; Shirazi, Amir H.; Mani, Ali R.

    2015-05-01

    Thyroid's main chemical reactions are employed to develop a mathematical model. The presented model is based on differential equations where their dynamics reflects many aspects of thyroid's behavior. Our main focus here is the well known, but not well understood, phenomenon so called as Wolff-Chaikoff effect. It is shown that the inhibitory effect of intake iodide on the rate of one single enzyme causes a similar effect as Wolff-Chaikoff. Besides this issue, the presented model is capable of revealing other complex phenomena of thyroid hormones homeostasis.

  19. Efficient and Accurate OTU Clustering with GPU-Based Sequence Alignment and Dynamic Dendrogram Cutting.

    PubMed

    Nguyen, Thuy-Diem; Schmidt, Bertil; Zheng, Zejun; Kwoh, Chee-Keong

    2015-01-01

    De novo clustering is a popular technique to perform taxonomic profiling of a microbial community by grouping 16S rRNA amplicon reads into operational taxonomic units (OTUs). In this work, we introduce a new dendrogram-based OTU clustering pipeline called CRiSPy. The key idea used in CRiSPy to improve clustering accuracy is the application of an anomaly detection technique to obtain a dynamic distance cutoff instead of using the de facto value of 97 percent sequence similarity as in most existing OTU clustering pipelines. This technique works by detecting an abrupt change in the merging heights of a dendrogram. To produce the output dendrograms, CRiSPy employs the OTU hierarchical clustering approach that is computed on a genetic distance matrix derived from an all-against-all read comparison by pairwise sequence alignment. However, most existing dendrogram-based tools have difficulty processing datasets larger than 10,000 unique reads due to high computational complexity. We address this difficulty by developing two efficient algorithms for CRiSPy: a compute-efficient GPU-accelerated parallel algorithm for pairwise distance matrix computation and a memory-efficient hierarchical clustering algorithm. Our experiments on various datasets with distinct attributes show that CRiSPy is able to produce more accurate OTU groupings than most OTU clustering applications. PMID:26451819

  20. Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

    USGS Publications Warehouse

    Lee, M.W.; Meuwly, M.

    2013-01-01

    The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.

  1. Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields.

    PubMed

    Lee, Myung Won; Meuwly, Markus

    2013-12-14

    The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories. PMID:24170171

  2. A Variable Coefficient Method for Accurate Monte Carlo Simulation of Dynamic Asset Price

    NASA Astrophysics Data System (ADS)

    Li, Yiming; Hung, Chih-Young; Yu, Shao-Ming; Chiang, Su-Yun; Chiang, Yi-Hui; Cheng, Hui-Wen

    2007-07-01

    In this work, we propose an adaptive Monte Carlo (MC) simulation technique to compute the sample paths for the dynamical asset price. In contrast to conventional MC simulation with constant drift and volatility (μ,σ), our MC simulation is performed with variable coefficient methods for (μ,σ) in the solution scheme, where the explored dynamic asset pricing model starts from the formulation of geometric Brownian motion. With the method of simultaneously updated (μ,σ), more than 5,000 runs of MC simulation are performed to fulfills basic accuracy of the large-scale computation and suppresses statistical variance. Daily changes of stock market index in Taiwan and Japan are investigated and analyzed.

  3. Dynamic Triggering Stress Modeling

    NASA Astrophysics Data System (ADS)

    Gonzalez-Huizar, H.; Velasco, A. A.

    2008-12-01

    It has been well established that static (permanent) stress changes can trigger nearby earthquakes, within a few fault lengths from the causative event, whereas triggering by dynamic (transient) stresses carried by seismic waves both nearby and at remote distances has not been as well documented nor understood. An analysis of the change in the local stress caused by the passing of surfaces waves is important for the understanding of this phenomenon. In this study, we modeled the change in the stress that the passing of Rayleigh and Loves waves causes on a fault plane of arbitrary orientation, and applied a Coulomb failure criteria to calculate the potential of these stress changes to trigger reverse, normal or strike-slip failure. We preliminarily test these model results with data from dynamically triggering earthquakes in the Australian Bowen Basin. In the Bowen region, the modeling predicts a maximum triggering potential for Rayleigh waves arriving perpendicularly to the strike of the reverse faults present in the region. The modeled potentials agree with our observations, and give us an understanding of the dynamic stress orientation needed to trigger different type of earthquakes.

  4. A dynamic model for the Lagrangian stochastic dispersion coefficient

    SciTech Connect

    Pesmazoglou, I.; Navarro-Martinez, S.; Kempf, A. M.

    2013-12-15

    A stochastic sub-grid model is often used to accurately represent particle dispersion in turbulent flows using large eddy simulations. Models of this type have a free parameter, the dispersion coefficient, which is not universal and is strongly grid-dependent. In the present paper, a dynamic model for the evaluation of the coefficient is proposed and validated in decaying homogeneous isotropic turbulence. The grid dependence of the static coefficient is investigated in a turbulent mixing layer and compared to the dynamic model. The dynamic model accurately predicts dispersion statistics and resolves the grid-dependence. Dispersion statistics of the dynamically calculated constant are more accurate than any static coefficient choice for a number of grid spacings. Furthermore, the dynamic model produces less numerical artefacts than a static model and exhibits smaller sensitivity in the results predicted for different particle relaxation times.

  5. Modeling earthquake dynamics

    NASA Astrophysics Data System (ADS)

    Charpentier, Arthur; Durand, Marilou

    2015-07-01

    In this paper, we investigate questions arising in Parsons and Geist (Bull Seismol Soc Am 102:1-11, 2012). Pseudo causal models connecting magnitudes and waiting times are considered, through generalized regression. We do use conditional model (magnitude given previous waiting time, and conversely) as an extension to joint distribution model described in Nikoloulopoulos and Karlis (Environmetrics 19: 251-269, 2008). On the one hand, we fit a Pareto distribution for earthquake magnitudes, where the tail index is a function of waiting time following previous earthquake; on the other hand, waiting times are modeled using a Gamma or a Weibull distribution, where parameters are functions of the magnitude of the previous earthquake. We use those two models, alternatively, to generate the dynamics of earthquake occurrence, and to estimate the probability of occurrence of several earthquakes within a year or a decade.

  6. Mesoscale ocean dynamics modeling

    SciTech Connect

    mHolm, D.; Alber, M.; Bayly, B.; Camassa, R.; Choi, W.; Cockburn, B.; Jones, D.; Lifschitz, A.; Margolin, L.; Marsden, L.; Nadiga, B.; Poje, A.; Smolarkiewicz, P.; Levermore, D.

    1996-05-01

    This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The ocean is a very complex nonlinear system that exhibits turbulence on essentially all scales, multiple equilibria, and significant intrinsic variability. Modeling the ocean`s dynamics at mesoscales is of fundamental importance for long-time-scale climate predictions. A major goal of this project has been to coordinate, strengthen, and focus the efforts of applied mathematicians, computer scientists, computational physicists and engineers (at LANL and a consortium of Universities) in a joint effort addressing the issues in mesoscale ocean dynamics. The project combines expertise in the core competencies of high performance computing and theory of complex systems in a new way that has great potential for improving ocean models now running on the Connection Machines CM-200 and CM-5 and on the Cray T3D.

  7. Physical and Numerical Model Studies of Cross-flow Turbines Towards Accurate Parameterization in Array Simulations

    NASA Astrophysics Data System (ADS)

    Wosnik, M.; Bachant, P.

    2014-12-01

    Cross-flow turbines, often referred to as vertical-axis turbines, show potential for success in marine hydrokinetic (MHK) and wind energy applications, ranging from small- to utility-scale installations in tidal/ocean currents and offshore wind. As turbine designs mature, the research focus is shifting from individual devices to the optimization of turbine arrays. It would be expensive and time-consuming to conduct physical model studies of large arrays at large model scales (to achieve sufficiently high Reynolds numbers), and hence numerical techniques are generally better suited to explore the array design parameter space. However, since the computing power available today is not sufficient to conduct simulations of the flow in and around large arrays of turbines with fully resolved turbine geometries (e.g., grid resolution into the viscous sublayer on turbine blades), the turbines' interaction with the energy resource (water current or wind) needs to be parameterized, or modeled. Models used today--a common model is the actuator disk concept--are not able to predict the unique wake structure generated by cross-flow turbines. This wake structure has been shown to create "constructive" interference in some cases, improving turbine performance in array configurations, in contrast with axial-flow, or horizontal axis devices. Towards a more accurate parameterization of cross-flow turbines, an extensive experimental study was carried out using a high-resolution turbine test bed with wake measurement capability in a large cross-section tow tank. The experimental results were then "interpolated" using high-fidelity Navier--Stokes simulations, to gain insight into the turbine's near-wake. The study was designed to achieve sufficiently high Reynolds numbers for the results to be Reynolds number independent with respect to turbine performance and wake statistics, such that they can be reliably extrapolated to full scale and used for model validation. The end product of

  8. Dynamics Simulation Model for Space Tethers

    NASA Technical Reports Server (NTRS)

    Levin, E. M.; Pearson, J.; Oldson, J. C.

    2006-01-01

    This document describes the development of an accurate model for the dynamics of the Momentum Exchange Electrodynamic Reboost (MXER) system. The MXER is a rotating tether about 100-km long in elliptical Earth orbit designed to catch payloads in low Earth orbit and throw them to geosynchronous orbit or to Earth escape. To ensure successful rendezvous between the MXER tip catcher and a payload, a high-fidelity model of the system dynamics is required. The model developed here quantifies the major environmental perturbations, and can predict the MXER tip position to within meters over one orbit.

  9. Constructing minimal models for complex system dynamics

    NASA Astrophysics Data System (ADS)

    Barzel, Baruch; Liu, Yang-Yu; Barabási, Albert-László

    2015-05-01

    One of the strengths of statistical physics is the ability to reduce macroscopic observations into microscopic models, offering a mechanistic description of a system's dynamics. This paradigm, rooted in Boltzmann's gas theory, has found applications from magnetic phenomena to subcellular processes and epidemic spreading. Yet, each of these advances were the result of decades of meticulous model building and validation, which are impossible to replicate in most complex biological, social or technological systems that lack accurate microscopic models. Here we develop a method to infer the microscopic dynamics of a complex system from observations of its response to external perturbations, allowing us to construct the most general class of nonlinear pairwise dynamics that are guaranteed to recover the observed behaviour. The result, which we test against both numerical and empirical data, is an effective dynamic model that can predict the system's behaviour and provide crucial insights into its inner workings.

  10. Model for macroevolutionary dynamics

    PubMed Central

    Maruvka, Yosef E.; Shnerb, Nadav M.; Kessler, David A.; Ricklefs, Robert E.

    2013-01-01

    The highly skewed distribution of species among genera, although challenging to macroevolutionists, provides an opportunity to understand the dynamics of diversification, including species formation, extinction, and morphological evolution. Early models were based on either the work by Yule [Yule GU (1925) Philos Trans R Soc Lond B Biol Sci 213:21–87], which neglects extinction, or a simple birth–death (speciation–extinction) process. Here, we extend the more recent development of a generic, neutral speciation–extinction (of species)–origination (of genera; SEO) model for macroevolutionary dynamics of taxon diversification. Simulations show that deviations from the homogeneity assumptions in the model can be detected in species-per-genus distributions. The SEO model fits observed species-per-genus distributions well for class-to-kingdom–sized taxonomic groups. The model’s predictions for the appearance times (the time of the first existing species) of the taxonomic groups also approximately match estimates based on molecular inference and fossil records. Unlike estimates based on analyses of phylogenetic reconstruction, fitted extinction rates for large clades are close to speciation rates, consistent with high rates of species turnover and the relatively slow change in diversity observed in the fossil record. Finally, the SEO model generally supports the consistency of generic boundaries based on morphological differences between species and provides a comparator for rates of lineage splitting and morphological evolution. PMID:23781101

  11. Contact dynamics math model

    NASA Technical Reports Server (NTRS)

    Glaese, John R.; Tobbe, Patrick A.

    1986-01-01

    The Space Station Mechanism Test Bed consists of a hydraulically driven, computer controlled six degree of freedom (DOF) motion system with which docking, berthing, and other mechanisms can be evaluated. Measured contact forces and moments are provided to the simulation host computer to enable representation of orbital contact dynamics. This report describes the development of a generalized math model which represents the relative motion between two rigid orbiting vehicles. The model allows motion in six DOF for each body, with no vehicle size limitation. The rotational and translational equations of motion are derived. The method used to transform the forces and moments from the sensor location to the vehicles' centers of mass is also explained. Two math models of docking mechanisms, a simple translational spring and the Remote Manipulator System end effector, are presented along with simulation results. The translational spring model is used in an attempt to verify the simulation with compensated hardware in the loop results.

  12. New possibilities of accurate particle characterisation by applying direct boundary models to analytical centrifugation

    NASA Astrophysics Data System (ADS)

    Walter, Johannes; Thajudeen, Thaseem; Süß, Sebastian; Segets, Doris; Peukert, Wolfgang

    2015-04-01

    Analytical centrifugation (AC) is a powerful technique for the characterisation of nanoparticles in colloidal systems. As a direct and absolute technique it requires no calibration or measurements of standards. Moreover, it offers simple experimental design and handling, high sample throughput as well as moderate investment costs. However, the full potential of AC for nanoparticle size analysis requires the development of powerful data analysis techniques. In this study we show how the application of direct boundary models to AC data opens up new possibilities in particle characterisation. An accurate analysis method, successfully applied to sedimentation data obtained by analytical ultracentrifugation (AUC) in the past, was used for the first time in analysing AC data. Unlike traditional data evaluation routines for AC using a designated number of radial positions or scans, direct boundary models consider the complete sedimentation boundary, which results in significantly better statistics. We demonstrate that meniscus fitting, as well as the correction of radius and time invariant noise significantly improves the signal-to-noise ratio and prevents the occurrence of false positives due to optical artefacts. Moreover, hydrodynamic non-ideality can be assessed by the residuals obtained from the analysis. The sedimentation coefficient distributions obtained by AC are in excellent agreement with the results from AUC. Brownian dynamics simulations were used to generate numerical sedimentation data to study the influence of diffusion on the obtained distributions. Our approach is further validated using polystyrene and silica nanoparticles. In particular, we demonstrate the strength of AC for analysing multimodal distributions by means of gold nanoparticles.

  13. Exploring the nonlinear dynamics of a physiologically viable model neuron

    SciTech Connect

    Lindner, J.F.; Ditto, W.L.

    1996-06-01

    We describe efforts underway to explore the nonlinear dynamics of the Pinsky-Rinzel model neuron. Via computer simulations, we seek to discover nonlinear phenomena in this physiologically accurate model, thereby complementing ongoing and future experiments. Here we describe the model in detail and analyze it using tools of nonlinear dynamics to demonstrate nontrivial behaviors. {copyright} {ital 1996 American Institute of Physics.}

  14. Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface.

    PubMed

    Liu, Tianhui; Zhang, Zhaojun; Fu, Bina; Yang, Xueming; Zhang, Dong H

    2016-03-16

    The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points. It is indicated that excitations in all three vibrational modes have a significant impact on reactivity, which are more efficacious than increasing the translational energy in promoting the reaction, with the largest enhancement for the excitation in the asymmetric stretching mode. There is large discrepancy between the six-dimensional reactivities with fixed azimuthal angles and seven-dimensional results, revealing that the 6D "flat surface" model cannot accurately characterize the reaction dynamics. The azimuthal angle-averaging approach is validated for vibrational excited states of the reactant, where the 7D mode-specific probability can be well reproduced by averaging the 6D azimuthal angle-fixed probabilities over 18 angles. PMID:26941197

  15. Modeling the Dynamics of Compromised Networks

    SciTech Connect

    Soper, B; Merl, D M

    2011-09-12

    Accurate predictive models of compromised networks would contribute greatly to improving the effectiveness and efficiency of the detection and control of network attacks. Compartmental epidemiological models have been applied to modeling attack vectors such as viruses and worms. We extend the application of these models to capture a wider class of dynamics applicable to cyber security. By making basic assumptions regarding network topology we use multi-group epidemiological models and reaction rate kinetics to model the stochastic evolution of a compromised network. The Gillespie Algorithm is used to run simulations under a worst case scenario in which the intruder follows the basic connection rates of network traffic as a method of obfuscation.

  16. Modeling Dynamic Regulatory Processes in Stroke.

    SciTech Connect

    McDermott, Jason E.; Jarman, Kenneth D.; Taylor, Ronald C.; Lancaster, Mary J.; Shankaran, Harish; Vartanian, Keri B.; Stevens, S.L.; Stenzel-Poore, Mary; Sanfilippo, Antonio P.

    2012-10-11

    The ability to examine in silico the behavior of biological systems can greatly accelerate the pace of discovery in disease pathologies, such as stroke, where in vivo experimentation is lengthy and costly. In this paper we describe an approach to in silico examination of blood genomic responses to neuroprotective agents and subsequent stroke through the development of dynamic models of the regulatory processes observed in the experimental gene expression data. First, we identified functional gene clusters from these data. Next, we derived ordinary differential equations (ODEs) relating regulators and functional clusters from the data. These ODEs were used to develop dynamic models that simulate the expression of regulated functional clusters using system dynamics as the modeling paradigm. The dynamic model has the considerable advantage of only requiring an initial starting state, and does not require measurement of regulatory influences at each time point in order to make accurate predictions. The manipulation of input model parameters, such as changing the magnitude of gene expression, made it possible to assess the behavior of the networks through time under varying conditions. We report that an optimized dynamic model can provide accurate predictions of overall system behavior under several different preconditioning paradigms.

  17. Single timepoint models of dynamic systems.

    PubMed

    Sachs, K; Itani, S; Fitzgerald, J; Schoeberl, B; Nolan, G P; Tomlin, C J

    2013-08-01

    Many interesting studies aimed at elucidating the connectivity structure of biomolecular pathways make use of abundance measurements, and employ statistical and information theoretic approaches to assess connectivities. These studies often do not address the effects of the dynamics of the underlying biological system, yet dynamics give rise to impactful issues such as timepoint selection and its effect on structure recovery. In this work, we study conditions for reliable retrieval of the connectivity structure of a dynamic system, and the impact of dynamics on structure-learning efforts. We encounter an unexpected problem not previously described in elucidating connectivity structure from dynamic systems, show how this confounds structure learning of the system and discuss possible approaches to overcome the confounding effect. Finally, we test our hypotheses on an accurate dynamic model of the IGF signalling pathway. We use two structure-learning methods at four time points to contrast the performance and robustness of those methods in terms of recovering correct connectivity. PMID:24511382

  18. Single timepoint models of dynamic systems

    PubMed Central

    Sachs, K.; Itani, S.; Fitzgerald, J.; Schoeberl, B.; Nolan, G. P.; Tomlin, C. J.

    2013-01-01

    Many interesting studies aimed at elucidating the connectivity structure of biomolecular pathways make use of abundance measurements, and employ statistical and information theoretic approaches to assess connectivities. These studies often do not address the effects of the dynamics of the underlying biological system, yet dynamics give rise to impactful issues such as timepoint selection and its effect on structure recovery. In this work, we study conditions for reliable retrieval of the connectivity structure of a dynamic system, and the impact of dynamics on structure-learning efforts. We encounter an unexpected problem not previously described in elucidating connectivity structure from dynamic systems, show how this confounds structure learning of the system and discuss possible approaches to overcome the confounding effect. Finally, we test our hypotheses on an accurate dynamic model of the IGF signalling pathway. We use two structure-learning methods at four time points to contrast the performance and robustness of those methods in terms of recovering correct connectivity. PMID:24511382

  19. Battery electrochemical nonlinear/dynamic SPICE model

    SciTech Connect

    Glass, M.C.

    1996-12-31

    An Integrated Battery Model has been produced which accurately represents DC nonlinear battery behavior together with transient dynamics. The NiH{sub 2} battery model begins with a given continuous-function electrochemical math model. The math model for the battery consists of the sum of two electrochemical process DC currents, which are a function of the battery terminal voltage. This paper describes procedures for realizing a voltage-source SPICE model which implements the electrochemical equations using behavioral sources. The model merges the essentially DC non-linear behavior of the electrochemical model, together with the empirical AC dynamic terminal impedance from measured data. Thus the model integrates the short-term linear impedance behavior, with the long-term nonlinear DC resistance behavior. The long-duration non-Faradaic capacitive behavior of the battery is represented by a time constant. Outputs of the model include battery voltage/current, state-of-charge, and charge-current efficiency.

  20. MONA: An accurate two-phase well flow model based on phase slippage

    SciTech Connect

    Asheim, H.

    1984-10-01

    In two phase flow, holdup and pressure loss are related to interfacial slippage. A model based on the slippage concept has been developed and tested using production well data from Forties, the Ekofisk area, and flowline data from Prudhoe Bay. The model developed turned out considerably more accurate than the standard models used for comparison.

  1. PHOTOCHEMICAL URBAN AIRSHED MODELING USING DIAGNOSTIC AND DYNAMIC METEOROLOGICAL FIELDS

    EPA Science Inventory

    Spatial pollutant patterns and peak concentrations are strongly influenced by meteorological parameters. herefore, accurate hourly, gridded meteorological data sets are crucial inputs for photochemical modeling. n effort has been underway to apply both diagnostic and dynamic mete...

  2. Creation of Anatomically Accurate Computer-Aided Design (CAD) Solid Models from Medical Images

    NASA Technical Reports Server (NTRS)

    Stewart, John E.; Graham, R. Scott; Samareh, Jamshid A.; Oberlander, Eric J.; Broaddus, William C.

    1999-01-01

    Most surgical instrumentation and implants used in the world today are designed with sophisticated Computer-Aided Design (CAD)/Computer-Aided Manufacturing (CAM) software. This software automates the mechanical development of a product from its conceptual design through manufacturing. CAD software also provides a means of manipulating solid models prior to Finite Element Modeling (FEM). Few surgical products are designed in conjunction with accurate CAD models of human anatomy because of the difficulty with which these models are created. We have developed a novel technique that creates anatomically accurate, patient specific CAD solids from medical images in a matter of minutes.

  3. Relativistic dynamical collapse model

    NASA Astrophysics Data System (ADS)

    Pearle, Philip

    2015-05-01

    A model is discussed where all operators are constructed from a quantum scalar field whose energy spectrum takes on all real values. The Schrödinger picture wave function depends upon space and time coordinates for each particle, as well as an inexorably increasing evolution parameter s which labels a foliation of spacelike hypersurfaces. The model is constructed to be manifestly Lorentz invariant in the interaction picture. Free particle states and interactions are discussed in this framework. Then, the formalism of the continuous spontaneous localization (CSL) theory of dynamical collapse is applied. The collapse-generating operator is chosen to be the particle number space-time density. Unlike previous relativistically invariant models, the vacuum state is not excited. The collapse dynamics depends upon two parameters, a parameter Λ which represents the collapse rate/volume and a scale factor ℓ. A common example of collapse dynamics, involving a clump of matter in a superposition of two locations, is analyzed. The collapse rate is shown to be identical to that of nonrelativistic CSL when the GRW-CSL choice of ℓ=a =1 0-5 cm , is made, along with Λ =λ /a3 (GRW-CSL choice λ =1 0-16s-1). The collapse rate is also satisfactory with the choice ℓ as the size of the Universe, with Λ =λ /ℓa2. Because the collapse narrows wave functions in space and time, it increases a particle's momentum and energy, altering its mass. It is shown that, with ℓ=a , the change of mass of a nucleon is unacceptably large but, when ℓ is the size of the Universe, the change of mass over the age of the Universe is acceptably small.

  4. An accurate modeling, simulation, and analysis tool for predicting and estimating Raman LIDAR system performance

    NASA Astrophysics Data System (ADS)

    Grasso, Robert J.; Russo, Leonard P.; Barrett, John L.; Odhner, Jefferson E.; Egbert, Paul I.

    2007-09-01

    BAE Systems presents the results of a program to model the performance of Raman LIDAR systems for the remote detection of atmospheric gases, air polluting hydrocarbons, chemical and biological weapons, and other molecular species of interest. Our model, which integrates remote Raman spectroscopy, 2D and 3D LADAR, and USAF atmospheric propagation codes permits accurate determination of the performance of a Raman LIDAR system. The very high predictive performance accuracy of our model is due to the very accurate calculation of the differential scattering cross section for the specie of interest at user selected wavelengths. We show excellent correlation of our calculated cross section data, used in our model, with experimental data obtained from both laboratory measurements and the published literature. In addition, the use of standard USAF atmospheric models provides very accurate determination of the atmospheric extinction at both the excitation and Raman shifted wavelengths.

  5. A parallel high-order accurate finite element nonlinear Stokes ice sheet model and benchmark experiments

    SciTech Connect

    Leng, Wei; Ju, Lili; Gunzburger, Max; Price, Stephen; Ringler, Todd

    2012-01-01

    The numerical modeling of glacier and ice sheet evolution is a subject of growing interest, in part because of the potential for models to inform estimates of global sea level change. This paper focuses on the development of a numerical model that determines the velocity and pressure fields within an ice sheet. Our numerical model features a high-fidelity mathematical model involving the nonlinear Stokes system and combinations of no-sliding and sliding basal boundary conditions, high-order accurate finite element discretizations based on variable resolution grids, and highly scalable parallel solution strategies, all of which contribute to a numerical model that can achieve accurate velocity and pressure approximations in a highly efficient manner. We demonstrate the accuracy and efficiency of our model by analytical solution tests, established ice sheet benchmark experiments, and comparisons with other well-established ice sheet models.

  6. Time-Accurate Computational Fluid Dynamics Simulation of a Pair of Moving Solid Rocket Boosters

    NASA Technical Reports Server (NTRS)

    Strutzenberg, Louise L.; Williams, Brandon R.

    2011-01-01

    Since the Columbia accident, the threat to the Shuttle launch vehicle from debris during the liftoff timeframe has been assessed by the Liftoff Debris Team at NASA/MSFC. In addition to engineering methods of analysis, CFD-generated flow fields during the liftoff timeframe have been used in conjunction with 3-DOF debris transport methods to predict the motion of liftoff debris. Early models made use of a quasi-steady flow field approximation with the vehicle positioned at a fixed location relative to the ground; however, a moving overset mesh capability has recently been developed for the Loci/CHEM CFD software which enables higher-fidelity simulation of the Shuttle transient plume startup and liftoff environment. The present work details the simulation of the launch pad and mobile launch platform (MLP) with truncated solid rocket boosters (SRBs) moving in a prescribed liftoff trajectory derived from Shuttle flight measurements. Using Loci/CHEM, time-accurate RANS and hybrid RANS/LES simulations were performed for the timeframe T0+0 to T0+3.5 seconds, which consists of SRB startup to a vehicle altitude of approximately 90 feet above the MLP. Analysis of the transient flowfield focuses on the evolution of the SRB plumes in the MLP plume holes and the flame trench, impingement on the flame deflector, and especially impingment on the MLP deck resulting in upward flow which is a transport mechanism for debris. The results show excellent qualitative agreement with the visual record from past Shuttle flights, and comparisons to pressure measurements in the flame trench and on the MLP provide confidence in these simulation capabilities.

  7. Dynamic modeling of hydrostatic guideway considering compressibility and inertia effect

    NASA Astrophysics Data System (ADS)

    Du, Yikang; Mao, Kuanmin; Zhu, Yaming; Wang, Fengyun; Mao, Xiaobo; Li, Bin

    2015-03-01

    Hydrostatic guideways are used as an alternative to contact bearings due to high stiffness and high damping in heavy machine tools. To improve the dynamic characteristic of bearing structure, the dynamic modeling of the hydrostatic guidway should be accurately known. This paper presents a "mass-spring-Maxwell" model considering the effects of inertia, squeeze, compressibility and static bearing. To determine the dynamic model coefficients, numerical simulation of different cases between displacement and dynamic force of oil film are performed with fluent code. Simulation results show that hydrostatic guidway can be taken as a linear system when it is subjected to a small oscillation amplitude. Based on a dynamic model and numerical simulation, every dynamic model's parameters are calculated by the Levenberg-Marquardt algorithm. Identification results show that "mass-spring-damper" model is the most appropriate dynamic model of the hydrostatic guidway. This paper provides a reference and preparation for the analysis of the dynamic model of the similar hydrostatic bearings.

  8. Improving light propagation Monte Carlo simulations with accurate 3D modeling of skin tissue

    SciTech Connect

    Paquit, Vincent C; Price, Jeffery R; Meriaudeau, Fabrice; Tobin Jr, Kenneth William

    2008-01-01

    In this paper, we present a 3D light propagation model to simulate multispectral reflectance images of large skin surface areas. In particular, we aim to simulate more accurately the effects of various physiological properties of the skin in the case of subcutaneous vein imaging compared to existing models. Our method combines a Monte Carlo light propagation model, a realistic three-dimensional model of the skin using parametric surfaces and a vision system for data acquisition. We describe our model in detail, present results from the Monte Carlo modeling and compare our results with those obtained with a well established Monte Carlo model and with real skin reflectance images.

  9. Modeling of Non-Gravitational Forces for Precise and Accurate Orbit Determination

    NASA Astrophysics Data System (ADS)

    Hackel, Stefan; Gisinger, Christoph; Steigenberger, Peter; Balss, Ulrich; Montenbruck, Oliver; Eineder, Michael

    2014-05-01

    Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The precise reconstruction of the satellite's trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency Integrated Geodetic and Occultation Receiver (IGOR) onboard the spacecraft. The increasing demand for precise radar products relies on validation methods, which require precise and accurate orbit products. An analysis of the orbit quality by means of internal and external validation methods on long and short timescales shows systematics, which reflect deficits in the employed force models. Following the proper analysis of this deficits, possible solution strategies are highlighted in the presentation. The employed Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for gravitational and non-gravitational forces. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). The satellite TerraSAR-X flies on a dusk-dawn orbit with an altitude of approximately 510 km above ground. Due to this constellation, the Sun almost constantly illuminates the satellite, which causes strong across-track accelerations on the plane rectangular to the solar rays. The indirect effect of the solar radiation is called Earth Radiation Pressure (ERP). This force depends on the sunlight, which is reflected by the illuminated Earth surface (visible spectra) and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed. The scope of

  10. New possibilities of accurate particle characterisation by applying direct boundary models to analytical centrifugation.

    PubMed

    Walter, Johannes; Thajudeen, Thaseem; Süss, Sebastian; Segets, Doris; Peukert, Wolfgang

    2015-04-21

    Analytical centrifugation (AC) is a powerful technique for the characterisation of nanoparticles in colloidal systems. As a direct and absolute technique it requires no calibration or measurements of standards. Moreover, it offers simple experimental design and handling, high sample throughput as well as moderate investment costs. However, the full potential of AC for nanoparticle size analysis requires the development of powerful data analysis techniques. In this study we show how the application of direct boundary models to AC data opens up new possibilities in particle characterisation. An accurate analysis method, successfully applied to sedimentation data obtained by analytical ultracentrifugation (AUC) in the past, was used for the first time in analysing AC data. Unlike traditional data evaluation routines for AC using a designated number of radial positions or scans, direct boundary models consider the complete sedimentation boundary, which results in significantly better statistics. We demonstrate that meniscus fitting, as well as the correction of radius and time invariant noise significantly improves the signal-to-noise ratio and prevents the occurrence of false positives due to optical artefacts. Moreover, hydrodynamic non-ideality can be assessed by the residuals obtained from the analysis. The sedimentation coefficient distributions obtained by AC are in excellent agreement with the results from AUC. Brownian dynamics simulations were used to generate numerical sedimentation data to study the influence of diffusion on the obtained distributions. Our approach is further validated using polystyrene and silica nanoparticles. In particular, we demonstrate the strength of AC for analysing multimodal distributions by means of gold nanoparticles. PMID:25789666

  11. Dynamic Bayesian Network for Accurate Detection of Peptides from Tandem Mass Spectra.

    PubMed

    Halloran, John T; Bilmes, Jeff A; Noble, William S

    2016-08-01

    A central problem in mass spectrometry analysis involves identifying, for each observed tandem mass spectrum, the corresponding generating peptide. We present a dynamic Bayesian network (DBN) toolkit that addresses this problem by using a machine learning approach. At the heart of this toolkit is a DBN for Rapid Identification (DRIP), which can be trained from collections of high-confidence peptide-spectrum matches (PSMs). DRIP's score function considers fragment ion matches using Gaussians rather than fixed fragment-ion tolerances and also finds the optimal alignment between the theoretical and observed spectrum by considering all possible alignments, up to a threshold that is controlled using a beam-pruning algorithm. This function not only yields state-of-the art database search accuracy but also can be used to generate features that significantly boost the performance of the Percolator postprocessor. The DRIP software is built upon a general purpose DBN toolkit (GMTK), thereby allowing a wide variety of options for user-specific inference tasks as well as facilitating easy modifications to the DRIP model in future work. DRIP is implemented in Python and C++ and is available under Apache license at http://melodi-lab.github.io/dripToolkit . PMID:27397138

  12. Motor Cortical Networks for Skilled Movements Have Dynamic Properties That Are Related to Accurate Reaching

    PubMed Central

    Putrino, David F.; Chen, Zhe; Ghosh, Soumya; Brown, Emery N.

    2011-01-01

    Neurons in the Primary Motor Cortex (MI) are known to form functional ensembles with one another in order to produce voluntary movement. Neural network changes during skill learning are thought to be involved in improved fluency and accuracy of motor tasks. Unforced errors during skilled tasks provide an avenue to study network connections related to motor learning. In order to investigate network activity in MI, microwires were implanted in the MI of cats trained to perform a reaching task. Spike trains from eight groups of simultaneously recorded cells (95 neurons in total) were acquired. A point process generalized linear model (GLM) was developed to assess simultaneously recorded cells for functional connectivity during reaching attempts where unforced errors or no errors were made. Whilst the same groups of neurons were often functionally connected regardless of trial success, functional connectivity between neurons was significantly different at fine time scales when the outcome of task performance changed. Furthermore, connections were shown to be significantly more robust across multiple latencies during successful trials of task performance. The results of this study indicate that reach-related neurons in MI form dynamic spiking dependencies whose temporal features are highly sensitive to unforced movement errors. PMID:22007332

  13. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    SciTech Connect

    Halverson, Thomas; Poirier, Bill

    2012-12-14

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a 'weylet' basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality-the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  14. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice.

    PubMed

    Halverson, Thomas; Poirier, Bill

    2012-12-14

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a "weylet" basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality--the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions). PMID:23248981

  15. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    NASA Astrophysics Data System (ADS)

    Halverson, Thomas; Poirier, Bill

    2012-12-01

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003);, 10.1142/S0219633603000380 B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004);, 10.1063/1.1767511 B. Poirier and A. Salam, J. Chem. Phys. 121, 1704 (2004), 10.1063/1.1767512], a new method was introduced for performing exact quantum dynamics calculations. The method uses a "weylet" basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality—the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  16. Accurate FDTD modelling for dispersive media using rational function and particle swarm optimisation

    NASA Astrophysics Data System (ADS)

    Chung, Haejun; Ha, Sang-Gyu; Choi, Jaehoon; Jung, Kyung-Young

    2015-07-01

    This article presents an accurate finite-difference time domain (FDTD) dispersive modelling suitable for complex dispersive media. A quadratic complex rational function (QCRF) is used to characterise their dispersive relations. To obtain accurate coefficients of QCRF, in this work, we use an analytical approach and a particle swarm optimisation (PSO) simultaneously. In specific, an analytical approach is used to obtain the QCRF matrix-solving equation and PSO is applied to adjust a weighting function of this equation. Numerical examples are used to illustrate the validity of the proposed FDTD dispersion model.

  17. Efficient Use of an Adapting Database of Ab Initio Calculations To Generate Accurate Newtonian Dynamics.

    PubMed

    Shaughnessy, M C; Jones, R E

    2016-02-01

    We develop and demonstrate a method to efficiently use density functional calculations to drive classical dynamics of complex atomic and molecular systems. The method has the potential to scale to systems and time scales unreachable with current ab initio molecular dynamics schemes. It relies on an adapting dataset of independently computed Hellmann-Feynman forces for atomic configurations endowed with a distance metric. The metric on configurations enables fast database lookup and robust interpolation of the stored forces. We discuss mechanisms for the database to adapt to the needs of the evolving dynamics, while maintaining accuracy, and other extensions of the basic algorithm. PMID:26669825

  18. Effects of the inlet conditions and blood models on accurate prediction of hemodynamics in the stented coronary arteries

    NASA Astrophysics Data System (ADS)

    Jiang, Yongfei; Zhang, Jun; Zhao, Wanhua

    2015-05-01

    Hemodynamics altered by stent implantation is well-known to be closely related to in-stent restenosis. Computational fluid dynamics (CFD) method has been used to investigate the hemodynamics in stented arteries in detail and help to analyze the performances of stents. In this study, blood models with Newtonian or non-Newtonian properties were numerically investigated for the hemodynamics at steady or pulsatile inlet conditions respectively employing CFD based on the finite volume method. The results showed that the blood model with non-Newtonian property decreased the area of low wall shear stress (WSS) compared with the blood model with Newtonian property and the magnitude of WSS varied with the magnitude and waveform of the inlet velocity. The study indicates that the inlet conditions and blood models are all important for accurately predicting the hemodynamics. This will be beneficial to estimate the performances of stents and also help clinicians to select the proper stents for the patients.

  19. Identification of accurate nonlinear rainfall-runoff models with unique parameters

    NASA Astrophysics Data System (ADS)

    Schoups, G.; Vrugt, J. A.; Fenicia, F.; van de Giesen, N.

    2009-04-01

    We propose a strategy to identify models with unique parameters that yield accurate streamflow predictions, given a time-series of rainfall inputs. The procedure consists of five general steps. First, an a priori range of model structures is specified based on prior general and site-specific hydrologic knowledge. To this end, we rely on a flexible model code that allows a specification of a wide range of model structures, from simple to complex. Second, using global optimization each model structure is calibrated to a record of rainfall-runoff data, yielding optimal parameter values for each model structure. Third, accuracy of each model structure is determined by estimating model prediction errors using independent validation and statistical theory. Fourth, parameter identifiability of each calibrated model structure is estimated by means of Monte Carlo Markov Chain simulation. Finally, an assessment is made about each model structure in terms of its accuracy of mimicking rainfall-runoff processes (step 3), and the uniqueness of its parameters (step 4). The procedure results in the identification of the most complex and accurate model supported by the data, without causing parameter equifinality. As such, it provides insight into the information content of the data for identifying nonlinear rainfall-runoff models. We illustrate the method using rainfall-runoff data records from several MOPEX basins in the US.

  20. Accurate calculation and modeling of the adiabatic connection in density functional theory

    NASA Astrophysics Data System (ADS)

    Teale, A. M.; Coriani, S.; Helgaker, T.

    2010-04-01

    Using a recently implemented technique for the calculation of the adiabatic connection (AC) of density functional theory (DFT) based on Lieb maximization with respect to the external potential, the AC is studied for atoms and molecules containing up to ten electrons: the helium isoelectronic series, the hydrogen molecule, the beryllium isoelectronic series, the neon atom, and the water molecule. The calculation of AC curves by Lieb maximization at various levels of electronic-structure theory is discussed. For each system, the AC curve is calculated using Hartree-Fock (HF) theory, second-order Møller-Plesset (MP2) theory, coupled-cluster singles-and-doubles (CCSD) theory, and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, expanding the molecular orbitals and the effective external potential in large Gaussian basis sets. The HF AC curve includes a small correlation-energy contribution in the context of DFT, arising from orbital relaxation as the electron-electron interaction is switched on under the constraint that the wave function is always a single determinant. The MP2 and CCSD AC curves recover the bulk of the dynamical correlation energy and their shapes can be understood in terms of a simple energy model constructed from a consideration of the doubles-energy expression at different interaction strengths. Differentiation of this energy expression with respect to the interaction strength leads to a simple two-parameter doubles model (AC-D) for the AC integrand (and hence the correlation energy of DFT) as a function of the interaction strength. The structure of the triples-energy contribution is considered in a similar fashion, leading to a quadratic model for the triples correction to the AC curve (AC-T). From a consideration of the structure of a two-level configuration-interaction (CI) energy expression of the hydrogen molecule, a simple two-parameter CI model (AC-CI) is proposed to account for the effects of static correlation on the

  1. System and mathematical modeling of quadrotor dynamics

    NASA Astrophysics Data System (ADS)

    Goodman, Jacob M.; Kim, Jinho; Gadsden, S. Andrew; Wilkerson, Stephen A.

    2015-05-01

    Unmanned aerial systems (UAS) are becoming increasingly visible in our daily lives; and range in operation from search and rescue, monitoring hazardous environments, and to the delivery of goods. One of the most popular UAS are based on a quad-rotor design. These are typically small devices that rely on four propellers for lift and movement. Quad-rotors are inherently unstable, and rely on advanced control methodologies to keep them operating safely and behaving in a predictable and desirable manner. The control of these devices can be enhanced and improved by making use of an accurate dynamic model. In this paper, we examine a simple quadrotor model, and note some of the additional dynamic considerations that were left out. We then compare simulation results of the simple model with that of another comprehensive model.

  2. Material Models for Accurate Simulation of Sheet Metal Forming and Springback

    NASA Astrophysics Data System (ADS)

    Yoshida, Fusahito

    2010-06-01

    For anisotropic sheet metals, modeling of anisotropy and the Bauschinger effect is discussed in the framework of Yoshida-Uemori kinematic hardening model incorporating with anisotropic yield functions. The performances of the models in predicting yield loci, cyclic stress-strain responses on several types of steel and aluminum sheets are demonstrated by comparing the numerical simulation results with the corresponding experimental observations. From some examples of FE simulation of sheet metal forming and springback, it is concluded that modeling of both the anisotropy and the Bauschinger effect is essential for the accurate numerical simulation.

  3. Development of modified cable models to simulate accurate neuronal active behaviors

    PubMed Central

    2014-01-01

    In large network and single three-dimensional (3-D) neuron simulations, high computing speed dictates using reduced cable models to simulate neuronal firing behaviors. However, these models are unwarranted under active conditions and lack accurate representation of dendritic active conductances that greatly shape neuronal firing. Here, realistic 3-D (R3D) models (which contain full anatomical details of dendrites) of spinal motoneurons were systematically compared with their reduced single unbranched cable (SUC, which reduces the dendrites to a single electrically equivalent cable) counterpart under passive and active conditions. The SUC models matched the R3D model's passive properties but failed to match key active properties, especially active behaviors originating from dendrites. For instance, persistent inward currents (PIC) hysteresis, frequency-current (FI) relationship secondary range slope, firing hysteresis, plateau potential partial deactivation, staircase currents, synaptic current transfer ratio, and regional FI relationships were not accurately reproduced by the SUC models. The dendritic morphology oversimplification and lack of dendritic active conductances spatial segregation in the SUC models caused significant underestimation of those behaviors. Next, SUC models were modified by adding key branching features in an attempt to restore their active behaviors. The addition of primary dendritic branching only partially restored some active behaviors, whereas the addition of secondary dendritic branching restored most behaviors. Importantly, the proposed modified models successfully replicated the active properties without sacrificing model simplicity, making them attractive candidates for running R3D single neuron and network simulations with accurate firing behaviors. The present results indicate that using reduced models to examine PIC behaviors in spinal motoneurons is unwarranted. PMID:25277743

  4. Thermal-dynamic modeling study

    NASA Technical Reports Server (NTRS)

    Ojalvo, I. U.

    1973-01-01

    Study provides basic information for designing models and conducting thermal-dynamic structural tests. Factors considered are development and interpretation of thermal-dynamic structural scaling laws; identification of major problem areas; and presentation of model fabrication, instrumentation, and test procedures.

  5. Ab initio molecular dynamics with noisy and cheap quantum Monte Carlo forces: accurate calculation of vibrational frequencies

    NASA Astrophysics Data System (ADS)

    Luo, Ye; Sorella, Sandro

    2014-03-01

    We introduce a general and efficient method for the calculation of vibrational frequencies of electronic systems, ranging from molecules to solids. By performing damped molecular dynamics with ab initio forces, we show that quantum vibrational frequencies can be evaluated by diagonalizing the time averaged position-position or force-force correlation matrices, although the ionic motion is treated on the classical level within the Born-Oppenheimer approximation. The novelty of our approach is to evaluate atomic forces with QMC by means of a highly accurate and correlated variational wave function which is optimized simultaneously during the dynamics. QMC is an accurate and promising many-body technique for electronic structure calculation thanks to massively parallel computers. However, since infinite statistics is not feasible, property evaluation may be affected by large noise that is difficult to harness. Our approach controls the QMC stochastic bias systematically and gives very accurate results with moderate computational effort, namely even with noisy forces. We prove the accuracy and efficiency of our method on the water monomer[A. Zen et al., JCTC 9 (2013) 4332] and dimer. We are currently working on the challenging problem of simulating liquid water at ambient conditions.

  6. Condensed Antenna Structural Models for Dynamics Analysis

    NASA Technical Reports Server (NTRS)

    Levy, R.

    1985-01-01

    Condensed degree-of-freedom models are compared with large degree-of-freedom finite-element models of a representative antenna-tipping and alidade structure, for both locked and free-rotor configurations. It is shown that: (1) the effective-mass models accurately reproduce the lower-mode natural frequencies of the finite element model; (2) frequency responses for the two types of models are in agreement up to at least 16 rad/s for specific points; and (3) transient responses computed for the same points are in good agreement. It is concluded that the effective-mass model, which best represents the five lower modes of the finite-element model, is a sufficient representation of the structure for future incorporation with a total servo control structure dynamic simulation.

  7. Methodology to set up accurate OPC model using optical CD metrology and atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Shim, Yeon-Ah; Kang, Jaehyun; Lee, Sang-Uk; Kim, Jeahee; Kim, Keeho

    2007-03-01

    For the 90nm node and beyond, smaller Critical Dimension(CD) control budget is required and the ways to control good CD uniformity are needed. Moreover Optical Proximity Correction(OPC) for the sub-90nm node demands more accurate wafer CD data in order to improve accuracy of OPC model. Scanning Electron Microscope (SEM) is the typical method for measuring CD until ArF process. However SEM can give serious attack such as shrinkage of Photo Resist(PR) by burning of weak chemical structure of ArF PR due to high energy electron beam. In fact about 5nm CD narrowing occur when we measure CD by using CD-SEM in ArF photo process. Optical CD Metrology(OCD) and Atomic Force Microscopy(AFM) has been considered to the method for measuring CD without attack of organic materials. Also the OCD and AFM measurement system have the merits of speed, easiness and accurate data. For model-based OPC, the model is generated using CD data of test patterns transferred onto the wafer. In this study we discuss to generate accurate OPC model using OCD and AFM measurement system.

  8. Can phenological models predict tree phenology accurately under climate change conditions?

    NASA Astrophysics Data System (ADS)

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean Michel; García de Cortázar-Atauri, Inaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2014-05-01

    The onset of the growing season of trees has been globally earlier by 2.3 days/decade during the last 50 years because of global warming and this trend is predicted to continue according to climate forecast. The effect of temperature on plant phenology is however not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud dormancy, and on the other hand higher temperatures are necessary to promote bud cells growth afterwards. Increasing phenological changes in temperate woody species have strong impacts on forest trees distribution and productivity, as well as crops cultivation areas. Accurate predictions of trees phenology are therefore a prerequisite to understand and foresee the impacts of climate change on forests and agrosystems. Different process-based models have been developed in the last two decades to predict the date of budburst or flowering of woody species. They are two main families: (1) one-phase models which consider only the ecodormancy phase and make the assumption that endodormancy is always broken before adequate climatic conditions for cell growth occur; and (2) two-phase models which consider both the endodormancy and ecodormancy phases and predict a date of dormancy break which varies from year to year. So far, one-phase models have been able to predict accurately tree bud break and flowering under historical climate. However, because they do not consider what happens prior to ecodormancy, and especially the possible negative effect of winter temperature warming on dormancy break, it seems unlikely that they can provide accurate predictions in future climate conditions. It is indeed well known that a lack of low temperature results in abnormal pattern of bud break and development in temperate fruit trees. An accurate modelling of the dormancy break date has thus become a major issue in phenology modelling. Two-phases phenological models predict that global warming should delay

  9. Modeling the dynamics of ant colony optimization.

    PubMed

    Merkle, Daniel; Middendorf, Martin

    2002-01-01

    The dynamics of Ant Colony Optimization (ACO) algorithms is studied using a deterministic model that assumes an average expected behavior of the algorithms. The ACO optimization metaheuristic is an iterative approach, where in every iteration, artificial ants construct solutions randomly but guided by pheromone information stemming from former ants that found good solutions. The behavior of ACO algorithms and the ACO model are analyzed for certain types of permutation problems. It is shown analytically that the decisions of an ant are influenced in an intriguing way by the use of the pheromone information and the properties of the pheromone matrix. This explains why ACO algorithms can show a complex dynamic behavior even when there is only one ant per iteration and no competition occurs. The ACO model is used to describe the algorithm behavior as a combination of situations with different degrees of competition between the ants. This helps to better understand the dynamics of the algorithm when there are several ants per iteration as is always the case when using ACO algorithms for optimization. Simulations are done to compare the behavior of the ACO model with the ACO algorithm. Results show that the deterministic model describes essential features of the dynamics of ACO algorithms quite accurately, while other aspects of the algorithms behavior cannot be found in the model. PMID:12227995

  10. Building an accurate 3D model of a circular feature for robot vision

    NASA Astrophysics Data System (ADS)

    Li, L.

    2012-06-01

    In this paper, an accurate 3D model analysis of a circular feature is built with error compensation for robot vision. We propose an efficient method of fitting ellipses to data points by minimizing the algebraic distance subject to the constraint that a conic should be an ellipse and solving the ellipse parameters through a direct ellipse fitting method by analysing the 3D geometrical representation in a perspective projection scheme, the 3D position of a circular feature with known radius can be obtained. A set of identical circles, machined on a calibration board whose centres were known, was calibrated with a camera and did the model analysis that our method developed. Experimental results show that our method is more accurate than other methods.

  11. Final Report for "Accurate Numerical Models of the Secondary Electron Yield from Grazing-incidence Collisions".

    SciTech Connect

    Seth A Veitzer

    2008-10-21

    Effects of stray electrons are a main factor limiting performance of many accelerators. Because heavy-ion fusion (HIF) accelerators will operate in regimes of higher current and with walls much closer to the beam than accelerators operating today, stray electrons might have a large, detrimental effect on the performance of an HIF accelerator. A primary source of stray electrons is electrons generated when halo ions strike the beam pipe walls. There is some research on these types of secondary electrons for the HIF community to draw upon, but this work is missing one crucial ingredient: the effect of grazing incidence. The overall goal of this project was to develop the numerical tools necessary to accurately model the effect of grazing incidence on the behavior of halo ions in a HIF accelerator, and further, to provide accurate models of heavy ion stopping powers with applications to ICF, WDM, and HEDP experiments.

  12. Accurate and interpretable nanoSAR models from genetic programming-based decision tree construction approaches.

    PubMed

    Oksel, Ceyda; Winkler, David A; Ma, Cai Y; Wilkins, Terry; Wang, Xue Z

    2016-09-01

    The number of engineered nanomaterials (ENMs) being exploited commercially is growing rapidly, due to the novel properties they exhibit. Clearly, it is important to understand and minimize any risks to health or the environment posed by the presence of ENMs. Data-driven models that decode the relationships between the biological activities of ENMs and their physicochemical characteristics provide an attractive means of maximizing the value of scarce and expensive experimental data. Although such structure-activity relationship (SAR) methods have become very useful tools for modelling nanotoxicity endpoints (nanoSAR), they have limited robustness and predictivity and, most importantly, interpretation of the models they generate is often very difficult. New computational modelling tools or new ways of using existing tools are required to model the relatively sparse and sometimes lower quality data on the biological effects of ENMs. The most commonly used SAR modelling methods work best with large datasets, are not particularly good at feature selection, can be relatively opaque to interpretation, and may not account for nonlinearity in the structure-property relationships. To overcome these limitations, we describe the application of a novel algorithm, a genetic programming-based decision tree construction tool (GPTree) to nanoSAR modelling. We demonstrate the use of GPTree in the construction of accurate and interpretable nanoSAR models by applying it to four diverse literature datasets. We describe the algorithm and compare model results across the four studies. We show that GPTree generates models with accuracies equivalent to or superior to those of prior modelling studies on the same datasets. GPTree is a robust, automatic method for generation of accurate nanoSAR models with important advantages that it works with small datasets, automatically selects descriptors, and provides significantly improved interpretability of models. PMID:26956430

  13. An analytic model for accurate spring constant calibration of rectangular atomic force microscope cantilevers

    PubMed Central

    Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang

    2015-01-01

    Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson’s ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers. PMID:26510769

  14. An analytic model for accurate spring constant calibration of rectangular atomic force microscope cantilevers.

    PubMed

    Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang

    2015-01-01

    Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson's ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers. PMID:26510769

  15. An analytic model for accurate spring constant calibration of rectangular atomic force microscope cantilevers

    NASA Astrophysics Data System (ADS)

    Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang

    2015-10-01

    Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson’s ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers.

  16. Accurate and efficient halo-based galaxy clustering modelling with simulations

    NASA Astrophysics Data System (ADS)

    Zheng, Zheng; Guo, Hong

    2016-06-01

    Small- and intermediate-scale galaxy clustering can be used to establish the galaxy-halo connection to study galaxy formation and evolution and to tighten constraints on cosmological parameters. With the increasing precision of galaxy clustering measurements from ongoing and forthcoming large galaxy surveys, accurate models are required to interpret the data and extract relevant information. We introduce a method based on high-resolution N-body simulations to accurately and efficiently model the galaxy two-point correlation functions (2PCFs) in projected and redshift spaces. The basic idea is to tabulate all information of haloes in the simulations necessary for computing the galaxy 2PCFs within the framework of halo occupation distribution or conditional luminosity function. It is equivalent to populating galaxies to dark matter haloes and using the mock 2PCF measurements as the model predictions. Besides the accurate 2PCF calculations, the method is also fast and therefore enables an efficient exploration of the parameter space. As an example of the method, we decompose the redshift-space galaxy 2PCF into different components based on the type of galaxy pairs and show the redshift-space distortion effect in each component. The generalizations and limitations of the method are discussed.

  17. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models

    NASA Astrophysics Data System (ADS)

    Blackman, Jonathan; Field, Scott E.; Galley, Chad R.; Szilágyi, Béla; Scheel, Mark A.; Tiglio, Manuel; Hemberger, Daniel A.

    2015-09-01

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic -2Yℓm waveform modes resolved by the NR code up to ℓ=8 . We compare our surrogate model to effective one body waveforms from 50 M⊙ to 300 M⊙ for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).

  18. Dynamic Radiation Environment Assimilation Model: DREAM

    NASA Astrophysics Data System (ADS)

    Reeves, G. D.; Chen, Y.; Cunningham, G. S.; Friedel, R. W. H.; Henderson, M. G.; Jordanova, V. K.; Koller, J.; Morley, S. K.; Thomsen, M. F.; Zaharia, S.

    2012-03-01

    The Dynamic Radiation Environment Assimilation Model (DREAM) was developed to provide accurate, global specification of the Earth's radiation belts and to better understand the physical processes that control radiation belt structure and dynamics. DREAM is designed using a modular software approach in order to provide a computational framework that makes it easy to change components such as the global magnetic field model, radiation belt dynamics model, boundary conditions, etc. This paper provides a broad overview of the DREAM model and a summary of some of the principal results to date. We describe the structure of the DREAM model, describe the five major components, and illustrate the various options that are available for each component. We discuss how the data assimilation is performed and the data preprocessing and postprocessing that are required for producing the final DREAM outputs. We describe how we apply global magnetic field models for conversion between flux and phase space density and, in particular, the benefits of using a self-consistent, coupled ring current-magnetic field model. We discuss some of the results from DREAM including testing of boundary condition assumptions and effects of adding a source term to radial diffusion models. We also describe some of the testing and validation of DREAM and prospects for future development.

  19. Can phenological models predict tree phenology accurately in the future? The unrevealed hurdle of endodormancy break.

    PubMed

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean-Michel; García de Cortázar-Atauri, Iñaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2016-10-01

    The onset of the growing season of trees has been earlier by 2.3 days per decade during the last 40 years in temperate Europe because of global warming. The effect of temperature on plant phenology is, however, not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud endodormancy, and, on the other hand, higher temperatures are necessary to promote bud cell growth afterward. Different process-based models have been developed in the last decades to predict the date of budbreak of woody species. They predict that global warming should delay or compromise endodormancy break at the species equatorward range limits leading to a delay or even impossibility to flower or set new leaves. These models are classically parameterized with flowering or budbreak dates only, with no information on the endodormancy break date because this information is very scarce. Here, we evaluated the efficiency of a set of phenological models to accurately predict the endodormancy break dates of three fruit trees. Our results show that models calibrated solely with budbreak dates usually do not accurately predict the endodormancy break date. Providing endodormancy break date for the model parameterization results in much more accurate prediction of this latter, with, however, a higher error than that on budbreak dates. Most importantly, we show that models not calibrated with endodormancy break dates can generate large discrepancies in forecasted budbreak dates when using climate scenarios as compared to models calibrated with endodormancy break dates. This discrepancy increases with mean annual temperature and is therefore the strongest after 2050 in the southernmost regions. Our results claim for the urgent need of massive measurements of endodormancy break dates in forest and fruit trees to yield more robust projections of phenological changes in a near future. PMID:27272707

  20. Accurate protein structure modeling using sparse NMR data and homologous structure information

    PubMed Central

    Thompson, James M.; Sgourakis, Nikolaos G.; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L.; Szyperski, Thomas; Montelione, Gaetano T.; Baker, David

    2012-01-01

    While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining , 13C, and 15N backbone and 13Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2–1.9 Å relative to the conventional determined NMR ensembles and of 0.9–1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments. PMID:22665781

  1. Monte Carlo modeling provides accurate calibration factors for radionuclide activity meters.

    PubMed

    Zagni, F; Cicoria, G; Lucconi, G; Infantino, A; Lodi, F; Marengo, M

    2014-12-01

    Accurate determination of calibration factors for radionuclide activity meters is crucial for quantitative studies and in the optimization step of radiation protection, as these detectors are widespread in radiopharmacy and nuclear medicine facilities. In this work we developed the Monte Carlo model of a widely used activity meter, using the Geant4 simulation toolkit. More precisely the "PENELOPE" EM physics models were employed. The model was validated by means of several certified sources, traceable to primary activity standards, and other sources locally standardized with spectrometry measurements, plus other experimental tests. Great care was taken in order to accurately reproduce the geometrical details of the gas chamber and the activity sources, each of which is different in shape and enclosed in a unique container. Both relative calibration factors and ionization current obtained with simulations were compared against experimental measurements; further tests were carried out, such as the comparison of the relative response of the chamber for a source placed at different positions. The results showed a satisfactory level of accuracy in the energy range of interest, with the discrepancies lower than 4% for all the tested parameters. This shows that an accurate Monte Carlo modeling of this type of detector is feasible using the low-energy physics models embedded in Geant4. The obtained Monte Carlo model establishes a powerful tool for first instance determination of new calibration factors for non-standard radionuclides, for custom containers, when a reference source is not available. Moreover, the model provides an experimental setup for further research and optimization with regards to materials and geometrical details of the measuring setup, such as the ionization chamber itself or the containers configuration. PMID:25195174

  2. Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations

    SciTech Connect

    Kelly, Aaron; Markland, Thomas E.; Brackbill, Nora

    2015-03-07

    In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.

  3. Structural system identification: Structural dynamics model validation

    SciTech Connect

    Red-Horse, J.R.

    1997-04-01

    Structural system identification is concerned with the development of systematic procedures and tools for developing predictive analytical models based on a physical structure`s dynamic response characteristics. It is a multidisciplinary process that involves the ability (1) to define high fidelity physics-based analysis models, (2) to acquire accurate test-derived information for physical specimens using diagnostic experiments, (3) to validate the numerical simulation model by reconciling differences that inevitably exist between the analysis model and the experimental data, and (4) to quantify uncertainties in the final system models and subsequent numerical simulations. The goal of this project was to develop structural system identification techniques and software suitable for both research and production applications in code and model validation.

  4. In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation

    PubMed Central

    Gray, Alan; Harlen, Oliver G.; Harris, Sarah A.; Khalid, Syma; Leung, Yuk Ming; Lonsdale, Richard; Mulholland, Adrian J.; Pearson, Arwen R.; Read, Daniel J.; Richardson, Robin A.

    2015-01-01

    Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational. PMID:25615870

  5. Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure.

    PubMed

    Lippert, Ross A; Predescu, Cristian; Ierardi, Douglas J; Mackenzie, Kenneth M; Eastwood, Michael P; Dror, Ron O; Shaw, David E

    2013-10-28

    In molecular dynamics simulations, control over temperature and pressure is typically achieved by augmenting the original system with additional dynamical variables to create a thermostat and a barostat, respectively. These variables generally evolve on timescales much longer than those of particle motion, but typical integrator implementations update the additional variables along with the particle positions and momenta at each time step. We present a framework that replaces the traditional integration procedure with separate barostat, thermostat, and Newtonian particle motion updates, allowing thermostat and barostat updates to be applied infrequently. Such infrequent updates provide a particularly substantial performance advantage for simulations parallelized across many computer processors, because thermostat and barostat updates typically require communication among all processors. Infrequent updates can also improve accuracy by alleviating certain sources of error associated with limited-precision arithmetic. In addition, separating the barostat, thermostat, and particle motion update steps reduces certain truncation errors, bringing the time-average pressure closer to its target value. Finally, this framework, which we have implemented on both general-purpose and special-purpose hardware, reduces software complexity and improves software modularity. PMID:24182003

  6. A Simple Iterative Model Accurately Captures Complex Trapline Formation by Bumblebees Across Spatial Scales and Flower Arrangements

    PubMed Central

    Reynolds, Andrew M.; Lihoreau, Mathieu; Chittka, Lars

    2013-01-01

    Pollinating bees develop foraging circuits (traplines) to visit multiple flowers in a manner that minimizes overall travel distance, a task analogous to the travelling salesman problem. We report on an in-depth exploration of an iterative improvement heuristic model of bumblebee traplining previously found to accurately replicate the establishment of stable routes by bees between flowers distributed over several hectares. The critical test for a model is its predictive power for empirical data for which the model has not been specifically developed, and here the model is shown to be consistent with observations from different research groups made at several spatial scales and using multiple configurations of flowers. We refine the model to account for the spatial search strategy of bees exploring their environment, and test several previously unexplored predictions. We find that the model predicts accurately 1) the increasing propensity of bees to optimize their foraging routes with increasing spatial scale; 2) that bees cannot establish stable optimal traplines for all spatial configurations of rewarding flowers; 3) the observed trade-off between travel distance and prioritization of high-reward sites (with a slight modification of the model); 4) the temporal pattern with which bees acquire approximate solutions to travelling salesman-like problems over several dozen foraging bouts; 5) the instability of visitation schedules in some spatial configurations of flowers; 6) the observation that in some flower arrays, bees' visitation schedules are highly individually different; 7) the searching behaviour that leads to efficient location of flowers and routes between them. Our model constitutes a robust theoretical platform to generate novel hypotheses and refine our understanding about how small-brained insects develop a representation of space and use it to navigate in complex and dynamic environments. PMID:23505353

  7. Dynamic modeling of power systems

    SciTech Connect

    Reed, M.; White, J.

    1995-12-01

    Morgantown Energy Technology Center`s (METC) Process and Project Engineering (P&PE) personnel continue to refine and modify dynamic modeling or simulations for advanced power systems. P&PE, supported by Gilbert/Commonwealth, Inc. (G/C), has adapted PC/TRAX commercial dynamic software to include equipment found in advanced power systems. PC/TRAX`s software contains the equations that describe the operation of standard power plant equipment such as gas turbines, feedwater pumps, and steam turbines. The METC team has incorporated customized dynamic models using Advanced Continuous Simulation Language (ACSL) code for pressurized circulating fluidized-bed combustors, carbonizers, and other components that are found in Advanced Pressurized Fluidized-Bed Combustion (APFBC) systems. A dynamic model of a commercial-size APFBC power plant was constructed in order to determine representative operating characteristics of the plant and to gain some insight into the best type of control system design. The dynamic model contains both process and control model components. This presentation covers development of a model used to describe the commercial APFBC power plant. Results of exercising the model to simulate plant performance are described and illustrated. Information gained during the APFBC study was applied to a dynamic model of a 1-1/2 generation PFBC system. Some initial results from this study are also presented.

  8. Accurate Analytic Results for the Steady State Distribution of the Eigen Model

    NASA Astrophysics Data System (ADS)

    Huang, Guan-Rong; Saakian, David B.; Hu, Chin-Kun

    2016-04-01

    Eigen model of molecular evolution is popular in studying complex biological and biomedical systems. Using the Hamilton-Jacobi equation method, we have calculated analytic equations for the steady state distribution of the Eigen model with a relative accuracy of O(1/N), where N is the length of genome. Our results can be applied for the case of small genome length N, as well as the cases where the direct numerics can not give accurate result, e.g., the tail of distribution.

  9. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat.

    PubMed

    Liu, Jian; Li, Dezhang; Liu, Xinzijian

    2016-07-14

    We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients for the staging modes in the free particle limit are used for all systems. In comparison to the path integral Langevin equation thermostat, the new algorithm exploits a different order of splitting for the phase space propagator associated to the Langevin equation. While the error analysis is made for both algorithms, they are also employed in the PIMD simulations of three realistic systems (the H2O molecule, liquid para-hydrogen, and liquid water) for comparison. It is shown that the new thermostat increases the time interval of PIMD by a factor of 4-6 or more for achieving the same accuracy. In addition, the supplementary material shows the error analysis made for the algorithms when the normal-mode transformation of path integral beads is used. PMID:27421393

  10. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat

    NASA Astrophysics Data System (ADS)

    Liu, Jian; Li, Dezhang; Liu, Xinzijian

    2016-07-01

    We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients for the staging modes in the free particle limit are used for all systems. In comparison to the path integral Langevin equation thermostat, the new algorithm exploits a different order of splitting for the phase space propagator associated to the Langevin equation. While the error analysis is made for both algorithms, they are also employed in the PIMD simulations of three realistic systems (the H2O molecule, liquid para-hydrogen, and liquid water) for comparison. It is shown that the new thermostat increases the time interval of PIMD by a factor of 4-6 or more for achieving the same accuracy. In addition, the supplementary material shows the error analysis made for the algorithms when the normal-mode transformation of path integral beads is used.

  11. The dynamic radiation environment assimilation model (DREAM)

    SciTech Connect

    Reeves, Geoffrey D; Koller, Josef; Tokar, Robert L; Chen, Yue; Henderson, Michael G; Friedel, Reiner H

    2010-01-01

    The Dynamic Radiation Environment Assimilation Model (DREAM) is a 3-year effort sponsored by the US Department of Energy to provide global, retrospective, or real-time specification of the natural and potential nuclear radiation environments. The DREAM model uses Kalman filtering techniques that combine the strengths of new physical models of the radiation belts with electron observations from long-term satellite systems such as GPS and geosynchronous systems. DREAM includes a physics model for the production and long-term evolution of artificial radiation belts from high altitude nuclear explosions. DREAM has been validated against satellites in arbitrary orbits and consistently produces more accurate results than existing models. Tools for user-specific applications and graphical displays are in beta testing and a real-time version of DREAM has been in continuous operation since November 2009.

  12. Modeling of dynamic hysteresis for grain-oriented laminations using a viscosity-based modified dynamic Jiles-Atherton model

    NASA Astrophysics Data System (ADS)

    Baghel, A. P. S.; Shekhawat, S. K.; Kulkarni, S. V.; Samajdar, I.

    2014-09-01

    Grain-oriented (GO) materials exhibit arbitrary frequency-loss behaviors and anomalies in dynamic hysteresis loop shapes. Significant attempts have been made in the literature to approximate dynamic hysteresis loops using the dynamic Jiles-Atherton (JA) model based Bertotti's approach. Such a model is inefficient in accurate loss computation over a wide range of frequencies and in predictions of correct loop shapes. Moreover, the original static JA model also needs to be improved for accurate prediction of highly steep, gooseneck, and narrow-waist static loops of GO materials. An alternative approach based on magnetic viscosity provides flexibilities to handle indefinite frequency dependence of the losses and to control the anomalous loop shapes. This paper proposes a viscosity-based dynamic JA model which gives accurate prediction of dynamic loops of GO materials. A modified static JA model which considers crystalline and textured structures of GO materials is used to predict static hysteresis loops. The dynamic losses are included in the modified model using the field separation approach. The proposed model is validated using experimental measurements. The computed and measured dynamic loops are in close agreement in the frequency range of 1-200 Hz.

  13. Accurate halo-model matter power spectra with dark energy, massive neutrinos and modified gravitational forces

    NASA Astrophysics Data System (ADS)

    Mead, A. J.; Heymans, C.; Lombriser, L.; Peacock, J. A.; Steele, O. I.; Winther, H. A.

    2016-06-01

    We present an accurate non-linear matter power spectrum prediction scheme for a variety of extensions to the standard cosmological paradigm, which uses the tuned halo model previously developed in Mead et al. We consider dark energy models that are both minimally and non-minimally coupled, massive neutrinos and modified gravitational forces with chameleon and Vainshtein screening mechanisms. In all cases, we compare halo-model power spectra to measurements from high-resolution simulations. We show that the tuned halo-model method can predict the non-linear matter power spectrum measured from simulations of parametrized w(a) dark energy models at the few per cent level for k < 10 h Mpc-1, and we present theoretically motivated extensions to cover non-minimally coupled scalar fields, massive neutrinos and Vainshtein screened modified gravity models that result in few per cent accurate power spectra for k < 10 h Mpc-1. For chameleon screened models, we achieve only 10 per cent accuracy for the same range of scales. Finally, we use our halo model to investigate degeneracies between different extensions to the standard cosmological model, finding that the impact of baryonic feedback on the non-linear matter power spectrum can be considered independently of modified gravity or massive neutrino extensions. In contrast, considering the impact of modified gravity and massive neutrinos independently results in biased estimates of power at the level of 5 per cent at scales k > 0.5 h Mpc-1. An updated version of our publicly available HMCODE can be found at https://github.com/alexander-mead/hmcode.

  14. SSME structural dynamic model development

    NASA Technical Reports Server (NTRS)

    Foley, M. J.; Tilley, D. M.; Welch, C. T.

    1983-01-01

    A mathematical model of the Space Shuttle Main Engine (SSME) as a complete assembly, with detailed emphasis on LOX and High Fuel Turbopumps is developed. The advantages of both complete engine dynamics, and high fidelity modeling are incorporated. Development of this model, some results, and projected applications are discussed.

  15. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.

    PubMed

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-14

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10(3)-10(5) molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online. PMID:25770527

  16. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

    SciTech Connect

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-14

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10{sup 3}-10{sup 5} molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

  17. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-01

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 103-105 molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

  18. Accurate path integral molecular dynamics simulation of ab-initio water at near-zero added cost

    NASA Astrophysics Data System (ADS)

    Elton, Daniel; Fritz, Michelle; Soler, José; Fernandez-Serra, Marivi

    It is now established that nuclear quantum motion plays an important role in determining water's structure and dynamics. These effects are important to consider when evaluating DFT functionals and attempting to develop better ones for water. The standard way of treating nuclear quantum effects, path integral molecular dynamics (PIMD), multiplies the number of energy/force calculations by the number of beads, which is typically 32. Here we introduce a method whereby PIMD can be incorporated into a DFT molecular dynamics simulation at virtually zero cost. The method is based on the cluster (many body) expansion of the energy. We first subtract the DFT monomer energies, using a custom DFT-based monomer potential energy surface. The evolution of the PIMD beads is then performed using only the more-accurate Partridge-Schwenke monomer energy surface. The DFT calculations are done using the centroid positions. Various bead thermostats can be employed to speed up the sampling of the quantum ensemble. The method bears some resemblance to multiple timestep algorithms and other schemes used to speed up PIMD with classical force fields. We show that our method correctly captures some of key effects of nuclear quantum motion on both the structure and dynamics of water. We acknowledge support from DOE Award No. DE-FG02-09ER16052 (D.E.) and DOE Early Career Award No. DE-SC0003871 (M.V.F.S.).

  19. Accurate, efficient, and (iso)geometrically flexible collocation methods for phase-field models

    NASA Astrophysics Data System (ADS)

    Gomez, Hector; Reali, Alessandro; Sangalli, Giancarlo

    2014-04-01

    We propose new collocation methods for phase-field models. Our algorithms are based on isogeometric analysis, a new technology that makes use of functions from computational geometry, such as, for example, Non-Uniform Rational B-Splines (NURBS). NURBS exhibit excellent approximability and controllable global smoothness, and can represent exactly most geometries encapsulated in Computer Aided Design (CAD) models. These attributes permitted us to derive accurate, efficient, and geometrically flexible collocation methods for phase-field models. The performance of our method is demonstrated by several numerical examples of phase separation modeled by the Cahn-Hilliard equation. We feel that our method successfully combines the geometrical flexibility of finite elements with the accuracy and simplicity of pseudo-spectral collocation methods, and is a viable alternative to classical collocation methods.

  20. Beyond Ellipse(s): Accurately Modelling the Isophotal Structure of Galaxies with ISOFIT and CMODEL

    NASA Astrophysics Data System (ADS)

    Ciambur, B. C.

    2015-09-01

    This work introduces a new fitting formalism for isophotes that enables more accurate modeling of galaxies with non-elliptical shapes, such as disk galaxies viewed edge-on or galaxies with X-shaped/peanut bulges. Within this scheme, the angular parameter that defines quasi-elliptical isophotes is transformed from the commonly used, but inappropriate, polar coordinate to the “eccentric anomaly.” This provides a superior description of deviations from ellipticity, better capturing the true isophotal shape. Furthermore, this makes it possible to accurately recover both the surface brightness profile, using the correct azimuthally averaged isophote, and the two-dimensional model of any galaxy: the hitherto ubiquitous, but artificial, cross-like features in residual images are completely removed. The formalism has been implemented into the Image Reduction and Analysis Facility tasks Ellipse and Bmodel to create the new tasks “Isofit,” and “Cmodel.” The new tools are demonstrated here with application to five galaxies, chosen to be representative case-studies for several areas where this technique makes it possible to gain new scientific insight. Specifically: properly quantifying boxy/disky isophotes via the fourth harmonic order in edge-on galaxies, quantifying X-shaped/peanut bulges, higher-order Fourier moments for modeling bars in disks, and complex isophote shapes. Higher order (n > 4) harmonics now become meaningful and may correlate with structural properties, as boxyness/diskyness is known to do. This work also illustrates how the accurate construction, and subtraction, of a model from a galaxy image facilitates the identification and recovery of over-lapping sources such as globular clusters and the optical counterparts of X-ray sources.

  1. An accurate and computationally efficient model for membrane-type circular-symmetric micro-hotplates.

    PubMed

    Khan, Usman; Falconi, Christian

    2014-01-01

    Ideally, the design of high-performance micro-hotplates would require a large number of simulations because of the existence of many important design parameters as well as the possibly crucial effects of both spread and drift. However, the computational cost of FEM simulations, which are the only available tool for accurately predicting the temperature in micro-hotplates, is very high. As a result, micro-hotplate designers generally have no effective simulation-tools for the optimization. In order to circumvent these issues, here, we propose a model for practical circular-symmetric micro-hot-plates which takes advantage of modified Bessel functions, computationally efficient matrix-approach for considering the relevant boundary conditions, Taylor linearization for modeling the Joule heating and radiation losses, and external-region-segmentation strategy in order to accurately take into account radiation losses in the entire micro-hotplate. The proposed model is almost as accurate as FEM simulations and two to three orders of magnitude more computationally efficient (e.g., 45 s versus more than 8 h). The residual errors, which are mainly associated to the undesired heating in the electrical contacts, are small (e.g., few degrees Celsius for an 800 °C operating temperature) and, for important analyses, almost constant. Therefore, we also introduce a computationally-easy single-FEM-compensation strategy in order to reduce the residual errors to about 1 °C. As illustrative examples of the power of our approach, we report the systematic investigation of a spread in the membrane thermal conductivity and of combined variations of both ambient and bulk temperatures. Our model enables a much faster characterization of micro-hotplates and, thus, a much more effective optimization prior to fabrication. PMID:24763214

  2. An Accurate and Computationally Efficient Model for Membrane-Type Circular-Symmetric Micro-Hotplates

    PubMed Central

    Khan, Usman; Falconi, Christian

    2014-01-01

    Ideally, the design of high-performance micro-hotplates would require a large number of simulations because of the existence of many important design parameters as well as the possibly crucial effects of both spread and drift. However, the computational cost of FEM simulations, which are the only available tool for accurately predicting the temperature in micro-hotplates, is very high. As a result, micro-hotplate designers generally have no effective simulation-tools for the optimization. In order to circumvent these issues, here, we propose a model for practical circular-symmetric micro-hot-plates which takes advantage of modified Bessel functions, computationally efficient matrix-approach for considering the relevant boundary conditions, Taylor linearization for modeling the Joule heating and radiation losses, and external-region-segmentation strategy in order to accurately take into account radiation losses in the entire micro-hotplate. The proposed model is almost as accurate as FEM simulations and two to three orders of magnitude more computationally efficient (e.g., 45 s versus more than 8 h). The residual errors, which are mainly associated to the undesired heating in the electrical contacts, are small (e.g., few degrees Celsius for an 800 °C operating temperature) and, for important analyses, almost constant. Therefore, we also introduce a computationally-easy single-FEM-compensation strategy in order to reduce the residual errors to about 1 °C. As illustrative examples of the power of our approach, we report the systematic investigation of a spread in the membrane thermal conductivity and of combined variations of both ambient and bulk temperatures. Our model enables a much faster characterization of micro-hotplates and, thus, a much more effective optimization prior to fabrication. PMID:24763214

  3. A Method for Accurate in silico modeling of Ultrasound Transducer Arrays

    PubMed Central

    Guenther, Drake A.; Walker, William F.

    2009-01-01

    This paper presents a new approach to improve the in silico modeling of ultrasound transducer arrays. While current simulation tools accurately predict the theoretical element spatio-temporal pressure response, transducers do not always behave as theorized. In practice, using the probe's physical dimensions and published specifications in silico, often results in unsatisfactory agreement between simulation and experiment. We describe a general optimization procedure used to maximize the correlation between the observed and simulated spatio-temporal response of a pulsed single element in a commercial ultrasound probe. A linear systems approach is employed to model element angular sensitivity, lens effects, and diffraction phenomena. A numerical deconvolution method is described to characterize the intrinsic electro-mechanical impulse response of the element. Once the response of the element and optimal element characteristics are known, prediction of the pressure response for arbitrary apertures and excitation signals is performed through direct convolution using available tools. We achieve a correlation of 0.846 between the experimental emitted waveform and simulated waveform when using the probe's physical specifications in silico. A far superior correlation of 0.988 is achieved when using the optimized in silico model. Electronic noise appears to be the main effect preventing the realization of higher correlation coefficients. More accurate in silico modeling will improve the evaluation and design of ultrasound transducers as well as aid in the development of sophisticated beamforming strategies. PMID:19041997

  4. Towards more accurate numerical modeling of impedance based high frequency harmonic vibration

    NASA Astrophysics Data System (ADS)

    Lim, Yee Yan; Kiong Soh, Chee

    2014-03-01

    The application of smart materials in various fields of engineering has recently become increasingly popular. For instance, the high frequency based electromechanical impedance (EMI) technique employing smart piezoelectric materials is found to be versatile in structural health monitoring (SHM). Thus far, considerable efforts have been made to study and improve the technique. Various theoretical models of the EMI technique have been proposed in an attempt to better understand its behavior. So far, the three-dimensional (3D) coupled field finite element (FE) model has proved to be the most accurate. However, large discrepancies between the results of the FE model and experimental tests, especially in terms of the slope and magnitude of the admittance signatures, continue to exist and are yet to be resolved. This paper presents a series of parametric studies using the 3D coupled field finite element method (FEM) on all properties of materials involved in the lead zirconate titanate (PZT) structure interaction of the EMI technique, to investigate their effect on the admittance signatures acquired. FE model updating is then performed by adjusting the parameters to match the experimental results. One of the main reasons for the lower accuracy, especially in terms of magnitude and slope, of previous FE models is the difficulty in determining the damping related coefficients and the stiffness of the bonding layer. In this study, using the hysteretic damping model in place of Rayleigh damping, which is used by most researchers in this field, and updated bonding stiffness, an improved and more accurate FE model is achieved. The results of this paper are expected to be useful for future study of the subject area in terms of research and application, such as modeling, design and optimization.

  5. COLD-SAT dynamic model

    NASA Astrophysics Data System (ADS)

    Adams, Neil S.; Bollenbacher, Gary

    1992-12-01

    This report discusses the development and underlying mathematics of a rigid-body computer model of a proposed cryogenic on-orbit liquid depot storage, acquisition, and transfer spacecraft (COLD-SAT). This model, referred to in this report as the COLD-SAT dynamic model, consists of both a trajectory model and an attitudinal model. All disturbance forces and torques expected to be significant for the actual COLD-SAT spacecraft are modeled to the required degree of accuracy. Control and experimental thrusters are modeled, as well as fluid slosh. The model also computes microgravity disturbance accelerations at any specified point in the spacecraft. The model was developed by using the Boeing EASY5 dynamic analysis package and will run on Apollo, Cray, and other computing platforms.

  6. COLD-SAT dynamic model

    NASA Technical Reports Server (NTRS)

    Adams, Neil S.; Bollenbacher, Gary

    1992-01-01

    This report discusses the development and underlying mathematics of a rigid-body computer model of a proposed cryogenic on-orbit liquid depot storage, acquisition, and transfer spacecraft (COLD-SAT). This model, referred to in this report as the COLD-SAT dynamic model, consists of both a trajectory model and an attitudinal model. All disturbance forces and torques expected to be significant for the actual COLD-SAT spacecraft are modeled to the required degree of accuracy. Control and experimental thrusters are modeled, as well as fluid slosh. The model also computes microgravity disturbance accelerations at any specified point in the spacecraft. The model was developed by using the Boeing EASY5 dynamic analysis package and will run on Apollo, Cray, and other computing platforms.

  7. Dynamic Modeling of ALS Systems

    NASA Technical Reports Server (NTRS)

    Jones, Harry

    2002-01-01

    The purpose of dynamic modeling and simulation of Advanced Life Support (ALS) systems is to help design them. Static steady state systems analysis provides basic information and is necessary to guide dynamic modeling, but static analysis is not sufficient to design and compare systems. ALS systems must respond to external input variations and internal off-nominal behavior. Buffer sizing, resupply scheduling, failure response, and control system design are aspects of dynamic system design. We develop two dynamic mass flow models and use them in simulations to evaluate systems issues, optimize designs, and make system design trades. One model is of nitrogen leakage in the space station, the other is of a waste processor failure in a regenerative life support system. Most systems analyses are concerned with optimizing the cost/benefit of a system at its nominal steady-state operating point. ALS analysis must go beyond the static steady state to include dynamic system design. All life support systems exhibit behavior that varies over time. ALS systems must respond to equipment operating cycles, repair schedules, and occasional off-nominal behavior or malfunctions. Biological components, such as bioreactors, composters, and food plant growth chambers, usually have operating cycles or other complex time behavior. Buffer sizes, material stocks, and resupply rates determine dynamic system behavior and directly affect system mass and cost. Dynamic simulation is needed to avoid the extremes of costly over-design of buffers and material reserves or system failure due to insufficient buffers and lack of stored material.

  8. What input data are needed to accurately model electromagnetic fields from mobile phone base stations?

    PubMed

    Beekhuizen, Johan; Kromhout, Hans; Bürgi, Alfred; Huss, Anke; Vermeulen, Roel

    2015-01-01

    The increase in mobile communication technology has led to concern about potential health effects of radio frequency electromagnetic fields (RF-EMFs) from mobile phone base stations. Different RF-EMF prediction models have been applied to assess population exposure to RF-EMF. Our study examines what input data are needed to accurately model RF-EMF, as detailed data are not always available for epidemiological studies. We used NISMap, a 3D radio wave propagation model, to test models with various levels of detail in building and antenna input data. The model outcomes were compared with outdoor measurements taken in Amsterdam, the Netherlands. Results showed good agreement between modelled and measured RF-EMF when 3D building data and basic antenna information (location, height, frequency and direction) were used: Spearman correlations were >0.6. Model performance was not sensitive to changes in building damping parameters. Antenna-specific information about down-tilt, type and output power did not significantly improve model performance compared with using average down-tilt and power values, or assuming one standard antenna type. We conclude that 3D radio wave propagation modelling is a feasible approach to predict outdoor RF-EMF levels for ranking exposure levels in epidemiological studies, when 3D building data and information on the antenna height, frequency, location and direction are available. PMID:24472756

  9. Dynamical models of happiness.

    PubMed

    Sprott, J C

    2005-01-01

    A sequence of models for the time evolution of one's happiness in response to external events is described. These models with added nonlinearities can produce stable oscillations and chaos even without external events. Potential implications for psychotherapy and a personal approach to life are discussed. PMID:15629066

  10. Accurate verification of the conserved-vector-current and standard-model predictions

    SciTech Connect

    Sirlin, A.; Zucchini, R.

    1986-10-20

    An approximate analytic calculation of O(Z..cap alpha../sup 2/) corrections to Fermi decays is presented. When the analysis of Koslowsky et al. is modified to take into account the new results, it is found that each of the eight accurately studied scrFt values differs from the average by approx. <1sigma, thus significantly improving the comparison of experiments with conserved-vector-current predictions. The new scrFt values are lower than before, which also brings experiments into very good agreement with the three-generation standard model, at the level of its quantum corrections.

  11. Double Cluster Heads Model for Secure and Accurate Data Fusion in Wireless Sensor Networks

    PubMed Central

    Fu, Jun-Song; Liu, Yun

    2015-01-01

    Secure and accurate data fusion is an important issue in wireless sensor networks (WSNs) and has been extensively researched in the literature. In this paper, by combining clustering techniques, reputation and trust systems, and data fusion algorithms, we propose a novel cluster-based data fusion model called Double Cluster Heads Model (DCHM) for secure and accurate data fusion in WSNs. Different from traditional clustering models in WSNs, two cluster heads are selected after clustering for each cluster based on the reputation and trust system and they perform data fusion independently of each other. Then, the results are sent to the base station where the dissimilarity coefficient is computed. If the dissimilarity coefficient of the two data fusion results exceeds the threshold preset by the users, the cluster heads will be added to blacklist, and the cluster heads must be reelected by the sensor nodes in a cluster. Meanwhile, feedback is sent from the base station to the reputation and trust system, which can help us to identify and delete the compromised sensor nodes in time. Through a series of extensive simulations, we found that the DCHM performed very well in data fusion security and accuracy. PMID:25608211

  12. Fully Automated Generation of Accurate Digital Surface Models with Sub-Meter Resolution from Satellite Imagery

    NASA Astrophysics Data System (ADS)

    Wohlfeil, J.; Hirschmüller, H.; Piltz, B.; Börner, A.; Suppa, M.

    2012-07-01

    Modern pixel-wise image matching algorithms like Semi-Global Matching (SGM) are able to compute high resolution digital surface models from airborne and spaceborne stereo imagery. Although image matching itself can be performed automatically, there are prerequisites, like high geometric accuracy, which are essential for ensuring the high quality of resulting surface models. Especially for line cameras, these prerequisites currently require laborious manual interaction using standard tools, which is a growing problem due to continually increasing demand for such surface models. The tedious work includes partly or fully manual selection of tie- and/or ground control points for ensuring the required accuracy of the relative orientation of images for stereo matching. It also includes masking of large water areas that seriously reduce the quality of the results. Furthermore, a good estimate of the depth range is required, since accurate estimates can seriously reduce the processing time for stereo matching. In this paper an approach is presented that allows performing all these steps fully automated. It includes very robust and precise tie point selection, enabling the accurate calculation of the images' relative orientation via bundle adjustment. It is also shown how water masking and elevation range estimation can be performed automatically on the base of freely available SRTM data. Extensive tests with a large number of different satellite images from QuickBird and WorldView are presented as proof of the robustness and reliability of the proposed method.

  13. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  14. Digitalized accurate modeling of SPCB with multi-spiral surface based on CPC algorithm

    NASA Astrophysics Data System (ADS)

    Huang, Yanhua; Gu, Lizhi

    2015-09-01

    The main methods of the existing multi-spiral surface geometry modeling include spatial analytic geometry algorithms, graphical method, interpolation and approximation algorithms. However, there are some shortcomings in these modeling methods, such as large amount of calculation, complex process, visible errors, and so on. The above methods have, to some extent, restricted the design and manufacture of the premium and high-precision products with spiral surface considerably. This paper introduces the concepts of the spatially parallel coupling with multi-spiral surface and spatially parallel coupling body. The typical geometry and topological features of each spiral surface forming the multi-spiral surface body are determined, by using the extraction principle of datum point cluster, the algorithm of coupling point cluster by removing singular point, and the "spatially parallel coupling" principle based on the non-uniform B-spline for each spiral surface. The orientation and quantitative relationships of datum point cluster and coupling point cluster in Euclidean space are determined accurately and in digital description and expression, coupling coalescence of the surfaces with multi-coupling point clusters under the Pro/E environment. The digitally accurate modeling of spatially parallel coupling body with multi-spiral surface is realized. The smooth and fairing processing is done to the three-blade end-milling cutter's end section area by applying the principle of spatially parallel coupling with multi-spiral surface, and the alternative entity model is processed in the four axis machining center after the end mill is disposed. And the algorithm is verified and then applied effectively to the transition area among the multi-spiral surface. The proposed model and algorithms may be used in design and manufacture of the multi-spiral surface body products, as well as in solving essentially the problems of considerable modeling errors in computer graphics and

  15. Dynamic Multicriteria Evaluation of Conceptual Hydrological Models

    NASA Astrophysics Data System (ADS)

    de Vos, N. J.; Rientjes, T. H.; Fenicia, F.; Gupta, H. V.

    2007-12-01

    Accurate and precise forecasts of river streamflows are crucial for successful management of water resources and under the threat of hydrological extremes such as floods and droughts. Conceptual rainfall-runoff models are the most popular approach in flood forecasting. However, the calibration and evaluation of such models is often oversimplified by the use of performance statistics that largely ignore the dynamic character of a watershed system. This research aims to find novel ways of model evaluation by identifying periods of hydrologic similarity and customizing evaluation within each period using multiple criteria. A dynamic approach to hydrologic model identification, calibration and testing can be realized by applying clustering algorithms (e.g., Self-Organizing Map, Fuzzy C-means algorithm) to hydrological data. These algorithms are able to identify clusters in the data that represent periods of hydrological similarity. In this way, dynamic catchment system behavior can be simplified within the clusters that are identified. Although clustering requires a number of subjective choices, new insights into the hydrological functioning of a catchment can be obtained. Finally, separate model multi-criteria calibration and evaluation is performed for each of the clusters. Such a model evaluation procedure shows to be reliable and gives much-needed feedback on exactly where certain model structures fail. Several clustering algorithms were tested on two data sets of meso-scale and large-scale catchments. The results show that the clustering algorithms define categories that reflect hydrological process understanding: dry/wet seasons, rising/falling hydrograph limbs, precipitation-driven/ non-driven periods, etc. The results of various clustering algorithms are compared and validated using expert knowledge. Calibration results on a conceptual hydrological model show that the common practice of single-criteria calibration over the complete time series fails to perform

  16. Adapting Data Processing To Compare Model and Experiment Accurately: A Discrete Element Model and Magnetic Resonance Measurements of a 3D Cylindrical Fluidized Bed.

    PubMed

    Boyce, Christopher M; Holland, Daniel J; Scott, Stuart A; Dennis, John S

    2013-12-18

    Discrete element modeling is being used increasingly to simulate flow in fluidized beds. These models require complex measurement techniques to provide validation for the approximations inherent in the model. This paper introduces the idea of modeling the experiment to ensure that the validation is accurate. Specifically, a 3D, cylindrical gas-fluidized bed was simulated using a discrete element model (DEM) for particle motion coupled with computational fluid dynamics (CFD) to describe the flow of gas. The results for time-averaged, axial velocity during bubbling fluidization were compared with those from magnetic resonance (MR) experiments made on the bed. The DEM-CFD data were postprocessed with various methods to produce time-averaged velocity maps for comparison with the MR results, including a method which closely matched the pulse sequence and data processing procedure used in the MR experiments. The DEM-CFD results processed with the MR-type time-averaging closely matched experimental MR results, validating the DEM-CFD model. Analysis of different averaging procedures confirmed that MR time-averages of dynamic systems correspond to particle-weighted averaging, rather than frame-weighted averaging, and also demonstrated that the use of Gaussian slices in MR imaging of dynamic systems is valid. PMID:24478537

  17. Adapting Data Processing To Compare Model and Experiment Accurately: A Discrete Element Model and Magnetic Resonance Measurements of a 3D Cylindrical Fluidized Bed

    PubMed Central

    2013-01-01

    Discrete element modeling is being used increasingly to simulate flow in fluidized beds. These models require complex measurement techniques to provide validation for the approximations inherent in the model. This paper introduces the idea of modeling the experiment to ensure that the validation is accurate. Specifically, a 3D, cylindrical gas-fluidized bed was simulated using a discrete element model (DEM) for particle motion coupled with computational fluid dynamics (CFD) to describe the flow of gas. The results for time-averaged, axial velocity during bubbling fluidization were compared with those from magnetic resonance (MR) experiments made on the bed. The DEM-CFD data were postprocessed with various methods to produce time-averaged velocity maps for comparison with the MR results, including a method which closely matched the pulse sequence and data processing procedure used in the MR experiments. The DEM-CFD results processed with the MR-type time-averaging closely matched experimental MR results, validating the DEM-CFD model. Analysis of different averaging procedures confirmed that MR time-averages of dynamic systems correspond to particle-weighted averaging, rather than frame-weighted averaging, and also demonstrated that the use of Gaussian slices in MR imaging of dynamic systems is valid. PMID:24478537

  18. Validation of an Accurate Three-Dimensional Helical Slow-Wave Circuit Model

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1997-01-01

    The helical slow-wave circuit embodies a helical coil of rectangular tape supported in a metal barrel by dielectric support rods. Although the helix slow-wave circuit remains the mainstay of the traveling-wave tube (TWT) industry because of its exceptionally wide bandwidth, a full helical circuit, without significant dimensional approximations, has not been successfully modeled until now. Numerous attempts have been made to analyze the helical slow-wave circuit so that the performance could be accurately predicted without actually building it, but because of its complex geometry, many geometrical approximations became necessary rendering the previous models inaccurate. In the course of this research it has been demonstrated that using the simulation code, MAFIA, the helical structure can be modeled with actual tape width and thickness, dielectric support rod geometry and materials. To demonstrate the accuracy of the MAFIA model, the cold-test parameters including dispersion, on-axis interaction impedance and attenuation have been calculated for several helical TWT slow-wave circuits with a variety of support rod geometries including rectangular and T-shaped rods, as well as various support rod materials including isotropic, anisotropic and partially metal coated dielectrics. Compared with experimentally measured results, the agreement is excellent. With the accuracy of the MAFIA helical model validated, the code was used to investigate several conventional geometric approximations in an attempt to obtain the most computationally efficient model. Several simplifications were made to a standard model including replacing the helical tape with filaments, and replacing rectangular support rods with shapes conforming to the cylindrical coordinate system with effective permittivity. The approximate models are compared with the standard model in terms of cold-test characteristics and computational time. The model was also used to determine the sensitivity of various

  19. Simple and accurate modelling of the gravitational potential produced by thick and thin exponential discs

    NASA Astrophysics Data System (ADS)

    Smith, R.; Flynn, C.; Candlish, G. N.; Fellhauer, M.; Gibson, B. K.

    2015-04-01

    We present accurate models of the gravitational potential produced by a radially exponential disc mass distribution. The models are produced by combining three separate Miyamoto-Nagai discs. Such models have been used previously to model the disc of the Milky Way, but here we extend this framework to allow its application to discs of any mass, scalelength, and a wide range of thickness from infinitely thin to near spherical (ellipticities from 0 to 0.9). The models have the advantage of simplicity of implementation, and we expect faster run speeds over a double exponential disc treatment. The potentials are fully analytical, and differentiable at all points. The mass distribution of our models deviates from the radial mass distribution of a pure exponential disc by <0.4 per cent out to 4 disc scalelengths, and <1.9 per cent out to 10 disc scalelengths. We tabulate fitting parameters which facilitate construction of exponential discs for any scalelength, and a wide range of disc thickness (a user-friendly, web-based interface is also available). Our recipe is well suited for numerical modelling of the tidal effects of a giant disc galaxy on star clusters or dwarf galaxies. We consider three worked examples; the Milky Way thin and thick disc, and a discy dwarf galaxy.

  20. Algal productivity modeling: a step toward accurate assessments of full-scale algal cultivation.

    PubMed

    Béchet, Quentin; Chambonnière, Paul; Shilton, Andy; Guizard, Guillaume; Guieysse, Benoit

    2015-05-01

    A new biomass productivity model was parameterized for Chlorella vulgaris using short-term (<30 min) oxygen productivities from algal microcosms exposed to 6 light intensities (20-420 W/m(2)) and 6 temperatures (5-42 °C). The model was then validated against experimental biomass productivities recorded in bench-scale photobioreactors operated under 4 light intensities (30.6-74.3 W/m(2)) and 4 temperatures (10-30 °C), yielding an accuracy of ± 15% over 163 days of cultivation. This modeling approach addresses major challenges associated with the accurate prediction of algal productivity at full-scale. Firstly, while most prior modeling approaches have only considered the impact of light intensity on algal productivity, the model herein validated also accounts for the critical impact of temperature. Secondly, this study validates a theoretical approach to convert short-term oxygen productivities into long-term biomass productivities. Thirdly, the experimental methodology used has the practical advantage of only requiring one day of experimental work for complete model parameterization. The validation of this new modeling approach is therefore an important step for refining feasibility assessments of algae biotechnologies. PMID:25502920

  1. A Flexible Fringe Projection Vision System with Extended Mathematical Model for Accurate Three-Dimensional Measurement

    PubMed Central

    Xiao, Suzhi; Tao, Wei; Zhao, Hui

    2016-01-01

    In order to acquire an accurate three-dimensional (3D) measurement, the traditional fringe projection technique applies complex and laborious procedures to compensate for the errors that exist in the vision system. However, the error sources in the vision system are very complex, such as lens distortion, lens defocus, and fringe pattern nonsinusoidality. Some errors cannot even be explained or rendered with clear expressions and are difficult to compensate directly as a result. In this paper, an approach is proposed that avoids the complex and laborious compensation procedure for error sources but still promises accurate 3D measurement. It is realized by the mathematical model extension technique. The parameters of the extended mathematical model for the ’phase to 3D coordinates transformation’ are derived using the least-squares parameter estimation algorithm. In addition, a phase-coding method based on a frequency analysis is proposed for the absolute phase map retrieval to spatially isolated objects. The results demonstrate the validity and the accuracy of the proposed flexible fringe projection vision system on spatially continuous and discontinuous objects for 3D measurement. PMID:27136553

  2. Accurately modeling Gaussian beam propagation in the context of Monte Carlo techniques

    NASA Astrophysics Data System (ADS)

    Hokr, Brett H.; Winblad, Aidan; Bixler, Joel N.; Elpers, Gabriel; Zollars, Byron; Scully, Marlan O.; Yakovlev, Vladislav V.; Thomas, Robert J.

    2016-03-01

    Monte Carlo simulations are widely considered to be the gold standard for studying the propagation of light in turbid media. However, traditional Monte Carlo methods fail to account for diffraction because they treat light as a particle. This results in converging beams focusing to a point instead of a diffraction limited spot, greatly effecting the accuracy of Monte Carlo simulations near the focal plane. Here, we present a technique capable of simulating a focusing beam in accordance to the rules of Gaussian optics, resulting in a diffraction limited focal spot. This technique can be easily implemented into any traditional Monte Carlo simulation allowing existing models to be converted to include accurate focusing geometries with minimal effort. We will present results for a focusing beam in a layered tissue model, demonstrating that for different scenarios the region of highest intensity, thus the greatest heating, can change from the surface to the focus. The ability to simulate accurate focusing geometries will greatly enhance the usefulness of Monte Carlo for countless applications, including studying laser tissue interactions in medical applications and light propagation through turbid media.

  3. An accurate parameterization of the infrared radiative properties of cirrus clouds for climate models

    SciTech Connect

    Fu, Q.; Sun, W.B.; Yang, P.

    1998-09-01

    An accurate parameterization is presented for the infrared radiative properties of cirrus clouds. For the single-scattering calculations, a composite scheme is developed for randomly oriented hexagonal ice crystals by comparing results from Mie theory, anomalous diffraction theory (ADT), the geometric optics method (GOM), and the finite-difference time domain technique. This scheme employs a linear combination of single-scattering properties from the Mie theory, ADT, and GOM, which is accurate for a wide range of size parameters. Following the approach of Q. Fu, the extinction coefficient, absorption coefficient, and asymmetry factor are parameterized as functions of the cloud ice water content and generalized effective size (D{sub ge}). The present parameterization of the single-scattering properties of cirrus clouds is validated by examining the bulk radiative properties for a wide range of atmospheric conditions. Compared with reference results, the typical relative error in emissivity due to the parameterization is {approximately}2.2%. The accuracy of this parameterization guarantees its reliability in applications to climate models. The present parameterization complements the scheme for the solar radiative properties of cirrus clouds developed by Q. Fu for use in numerical models.

  4. Fractional Order Modeling of Atmospheric Turbulence - A More Accurate Modeling Methodology for Aero Vehicles

    NASA Technical Reports Server (NTRS)

    Kopasakis, George

    2014-01-01

    The presentation covers a recently developed methodology to model atmospheric turbulence as disturbances for aero vehicle gust loads and for controls development like flutter and inlet shock position. The approach models atmospheric turbulence in their natural fractional order form, which provides for more accuracy compared to traditional methods like the Dryden model, especially for high speed vehicle. The presentation provides a historical background on atmospheric turbulence modeling and the approaches utilized for air vehicles. This is followed by the motivation and the methodology utilized to develop the atmospheric turbulence fractional order modeling approach. Some examples covering the application of this method are also provided, followed by concluding remarks.

  5. Model of THz Magnetization Dynamics

    PubMed Central

    Bocklage, Lars

    2016-01-01

    Magnetization dynamics can be coherently controlled by THz laser excitation, which can be applied in ultrafast magnetization control and switching. Here, transient magnetization dynamics are calculated for excitation with THz magnetic field pulses. We use the ansatz of Smit and Beljers, to formulate dynamic properties of the magnetization via partial derivatives of the samples free energy density, and extend it to solve the Landau-Lifshitz-equation to obtain the THz transients of the magnetization. The model is used to determine the magnetization response to ultrafast multi- and single-cycle THz pulses. Control of the magnetization trajectory by utilizing the THz pulse shape and polarization is demonstrated. PMID:26956997

  6. Achieving accurate nuetron-multiplicity analysis of metals and oxides with weighted point model equations.

    SciTech Connect

    Burward-Hoy, J. M.; Geist, W. H.; Krick, M. S.; Mayo, D. R.

    2004-01-01

    Neutron multiplicity counting is a technique for the rapid, nondestructive measurement of plutonium mass in pure and impure materials. This technique is very powerful because it uses the measured coincidence count rates to determine the sample mass without requiring a set of representative standards for calibration. Interpreting measured singles, doubles, and triples count rates using the three-parameter standard point model accurately determines plutonium mass, neutron multiplication, and the ratio of ({alpha},n) to spontaneous-fission neutrons (alpha) for oxides of moderate mass. However, underlying standard point model assumptions - including constant neutron energy and constant multiplication throughout the sample - cause significant biases for the mass, multiplication, and alpha in measurements of metal and large, dense oxides.

  7. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, J. A., Jr.

    1998-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional (3-D) electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

  8. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, James A., Jr.

    1998-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional (3-D) electromagnetic computer code, MAxwell's equations by the Finite Integration Algorithm (MAFIA). Cold-test parameters have been calculated for several helical traveLing-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making It possible, for the first time, to design complete TWT via computer simulation.

  9. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, James A., Jr.

    1997-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

  10. State-Resolved Quantum Dynamics of Photodetachment of HCO2(-)/DCO2(-) on an Accurate Global Potential Energy Surface.

    PubMed

    Zou, Lindong; Li, Jun; Wang, Hui; Ma, Jianyi; Guo, Hua

    2015-07-16

    Full-dimensional quantum dynamics studies of the photodetachment of HCO2(-) and DCO2(-) are reported using a wave-packet method on an accurate global potential energy surface of the neutral HOCO/HCO2 system. The calculated photoelectron spectra reproduced both the positions and widths of the main HCO2 and DCO2 peaks observed in experiment. Specifically, both the (2)A1 and (2)B2 resonance peaks of the neutral radicals were identified in our simulations thanks to the adiabatic PES that captures both the (2)A1 and (2)B2 minima. The narrow widths and isotope effect of the lowest resonances are indicative of tunneling-facilitated predissociation. Furthermore, the dissociation product CO2 was found to be excited in both its symmetric stretching and bending modes, which are coupled via a strong Fermi resonance, but rotationally cold, in good agreement with the recent photoelectron-photodetachment coincidence experiments. PMID:25607218

  11. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models.

    PubMed

    Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

    2015-09-18

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases). PMID:26430979

  12. Construction of feasible and accurate kinetic models of metabolism: A Bayesian approach

    PubMed Central

    Saa, Pedro A.; Nielsen, Lars K.

    2016-01-01

    Kinetic models are essential to quantitatively understand and predict the behaviour of metabolic networks. Detailed and thermodynamically feasible kinetic models of metabolism are inherently difficult to formulate and fit. They have a large number of heterogeneous parameters, are non-linear and have complex interactions. Many powerful fitting strategies are ruled out by the intractability of the likelihood function. Here, we have developed a computational framework capable of fitting feasible and accurate kinetic models using Approximate Bayesian Computation. This framework readily supports advanced modelling features such as model selection and model-based experimental design. We illustrate this approach on the tightly-regulated mammalian methionine cycle. Sampling from the posterior distribution, the proposed framework generated thermodynamically feasible parameter samples that converged on the true values, and displayed remarkable prediction accuracy in several validation tests. Furthermore, a posteriori analysis of the parameter distributions enabled appraisal of the systems properties of the network (e.g., control structure) and key metabolic regulations. Finally, the framework was used to predict missing allosteric interactions. PMID:27417285

  13. An Accurate Model for Biomolecular Helices and Its Application to Helix Visualization

    PubMed Central

    Wang, Lincong; Qiao, Hui; Cao, Chen; Xu, Shutan; Zou, Shuxue

    2015-01-01

    Helices are the most abundant secondary structural elements in proteins and the structural forms assumed by double stranded DNAs (dsDNA). Though the mathematical expression for a helical curve is simple, none of the previous models for the biomolecular helices in either proteins or DNAs use a genuine helical curve, likely because of the complexity of fitting backbone atoms to helical curves. In this paper we model a helix as a series of different but all bona fide helical curves; each one best fits the coordinates of four consecutive backbone Cα atoms for a protein or P atoms for a DNA molecule. An implementation of the model demonstrates that it is more accurate than the previous ones for the description of the deviation of a helix from a standard helical curve. Furthermore, the accuracy of the model makes it possible to correlate deviations with structural and functional significance. When applied to helix visualization, the ribbon diagrams generated by the model are less choppy or have smaller side chain detachment than those by the previous visualization programs that typically model a helix as a series of low-degree splines. PMID:26126117

  14. Fast and Accurate Radiative Transfer Calculations Using Principal Component Analysis for Climate Modeling

    NASA Astrophysics Data System (ADS)

    Kopparla, P.; Natraj, V.; Spurr, R. J. D.; Shia, R. L.; Yung, Y. L.

    2014-12-01

    Radiative transfer (RT) computations are an essential component of energy budget calculations in climate models. However, full treatment of RT processes is computationally expensive, prompting usage of 2-stream approximations in operational climate models. This simplification introduces errors of the order of 10% in the top of the atmosphere (TOA) fluxes [Randles et al., 2013]. Natraj et al. [2005, 2010] and Spurr and Natraj [2013] demonstrated the ability of a technique using principal component analysis (PCA) to speed up RT simulations. In the PCA method for RT performance enhancement, empirical orthogonal functions are developed for binned sets of inherent optical properties that possess some redundancy; costly multiple-scattering RT calculations are only done for those (few) optical states corresponding to the most important principal components, and correction factors are applied to approximate radiation fields. Here, we extend the PCA method to a broadband spectral region from the ultraviolet to the shortwave infrared (0.3-3 micron), accounting for major gas absorptions in this region. Comparisons between the new model, called Universal Principal Component Analysis model for Radiative Transfer (UPCART), 2-stream models (such as those used in climate applications) and line-by-line RT models are performed, in order for spectral radiances, spectral fluxes and broadband fluxes. Each of these are calculated at the TOA for several scenarios with varying aerosol types, extinction and scattering optical depth profiles, and solar and viewing geometries. We demonstrate that very accurate radiative forcing estimates can be obtained, with better than 1% accuracy in all spectral regions and better than 0.1% in most cases as compared to an exact line-by-line RT model. The model is comparable in speeds to 2-stream models, potentially rendering UPCART useful for operational General Circulation Models (GCMs). The operational speed and accuracy of UPCART can be further

  15. Stochastic models of neuronal dynamics

    PubMed Central

    Harrison, L.M; David, O; Friston, K.J

    2005-01-01

    Cortical activity is the product of interactions among neuronal populations. Macroscopic electrophysiological phenomena are generated by these interactions. In principle, the mechanisms of these interactions afford constraints on biologically plausible models of electrophysiological responses. In other words, the macroscopic features of cortical activity can be modelled in terms of the microscopic behaviour of neurons. An evoked response potential (ERP) is the mean electrical potential measured from an electrode on the scalp, in response to some event. The purpose of this paper is to outline a population density approach to modelling ERPs. We propose a biologically plausible model of neuronal activity that enables the estimation of physiologically meaningful parameters from electrophysiological data. The model encompasses four basic characteristics of neuronal activity and organization: (i) neurons are dynamic units, (ii) driven by stochastic forces, (iii) organized into populations with similar biophysical properties and response characteristics and (iv) multiple populations interact to form functional networks. This leads to a formulation of population dynamics in terms of the Fokker–Planck equation. The solution of this equation is the temporal evolution of a probability density over state-space, representing the distribution of an ensemble of trajectories. Each trajectory corresponds to the changing state of a neuron. Measurements can be modelled by taking expectations over this density, e.g. mean membrane potential, firing rate or energy consumption per neuron. The key motivation behind our approach is that ERPs represent an average response over many neurons. This means it is sufficient to model the probability density over neurons, because this implicitly models their average state. Although the dynamics of each neuron can be highly stochastic, the dynamics of the density is not. This means we can use Bayesian inference and estimation tools that have

  16. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.

    PubMed

    Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

    2016-02-01

    Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/. PMID:26894674

  17. Are Quasi-Steady-State Approximated Models Suitable for Quantifying Intrinsic Noise Accurately?

    PubMed Central

    Sengupta, Dola; Kar, Sandip

    2015-01-01

    Large gene regulatory networks (GRN) are often modeled with quasi-steady-state approximation (QSSA) to reduce the huge computational time required for intrinsic noise quantification using Gillespie stochastic simulation algorithm (SSA). However, the question still remains whether the stochastic QSSA model measures the intrinsic noise as accurately as the SSA performed for a detailed mechanistic model or not? To address this issue, we have constructed mechanistic and QSSA models for few frequently observed GRNs exhibiting switching behavior and performed stochastic simulations with them. Our results strongly suggest that the performance of a stochastic QSSA model in comparison to SSA performed for a mechanistic model critically relies on the absolute values of the mRNA and protein half-lives involved in the corresponding GRN. The extent of accuracy level achieved by the stochastic QSSA model calculations will depend on the level of bursting frequency generated due to the absolute value of the half-life of either mRNA or protein or for both the species. For the GRNs considered, the stochastic QSSA quantifies the intrinsic noise at the protein level with greater accuracy and for larger combinations of half-life values of mRNA and protein, whereas in case of mRNA the satisfactory accuracy level can only be reached for limited combinations of absolute values of half-lives. Further, we have clearly demonstrated that the abundance levels of mRNA and protein hardly matter for such comparison between QSSA and mechanistic models. Based on our findings, we conclude that QSSA model can be a good choice for evaluating intrinsic noise for other GRNs as well, provided we make a rational choice based on experimental half-life values available in literature. PMID:26327626

  18. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations

    PubMed Central

    Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

    2016-01-01

    Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-‘one-click’ experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/. PMID:26894674

  19. Global dynamic modeling of a transmission system

    NASA Astrophysics Data System (ADS)

    Choy, F. K.; Qian, W.

    1993-04-01

    The work performed on global dynamic simulation and noise correlation of gear transmission systems at the University of Akron is outlined. The objective is to develop a comprehensive procedure to simulate the dynamics of the gear transmission system coupled with the effects of gear box vibrations. The developed numerical model is benchmarked with results from experimental tests at NASA Lewis Research Center. The modal synthesis approach is used to develop the global transient vibration analysis procedure used in the model. Modal dynamic characteristics of the rotor-gear-bearing system are calculated by the matrix transfer method while those of the gear box are evaluated by the finite element method (NASTRAN). A three-dimensional, axial-lateral coupled bearing model is used to couple the rotor vibrations with the gear box motion. The vibrations between the individual rotor systems are coupled through the nonlinear gear mesh interactions. The global equations of motion are solved in modal coordinates and the transient vibration of the system is evaluated by a variable time-stepping integration scheme. The relationship between housing vibration and resulting noise of the gear transmission system is generated by linear transfer functions using experimental data. A nonlinear relationship of the noise components to the fundamental mesh frequency is developed using the hypercoherence function. The numerically simulated vibrations and predicted noise of the gear transmission system are compared with the experimental results from the gear noise test rig at NASA Lewis Research Center. Results of the comparison indicate that the global dynamic model developed can accurately simulate the dynamics of a gear transmission system.

  20. Global dynamic modeling of a transmission system

    NASA Technical Reports Server (NTRS)

    Choy, F. K.; Qian, W.

    1993-01-01

    The work performed on global dynamic simulation and noise correlation of gear transmission systems at the University of Akron is outlined. The objective is to develop a comprehensive procedure to simulate the dynamics of the gear transmission system coupled with the effects of gear box vibrations. The developed numerical model is benchmarked with results from experimental tests at NASA Lewis Research Center. The modal synthesis approach is used to develop the global transient vibration analysis procedure used in the model. Modal dynamic characteristics of the rotor-gear-bearing system are calculated by the matrix transfer method while those of the gear box are evaluated by the finite element method (NASTRAN). A three-dimensional, axial-lateral coupled bearing model is used to couple the rotor vibrations with the gear box motion. The vibrations between the individual rotor systems are coupled through the nonlinear gear mesh interactions. The global equations of motion are solved in modal coordinates and the transient vibration of the system is evaluated by a variable time-stepping integration scheme. The relationship between housing vibration and resulting noise of the gear transmission system is generated by linear transfer functions using experimental data. A nonlinear relationship of the noise components to the fundamental mesh frequency is developed using the hypercoherence function. The numerically simulated vibrations and predicted noise of the gear transmission system are compared with the experimental results from the gear noise test rig at NASA Lewis Research Center. Results of the comparison indicate that the global dynamic model developed can accurately simulate the dynamics of a gear transmission system.

  1. Development of a dynamic thermal model process

    SciTech Connect

    Smith, F. R.

    1996-04-01

    A dynamic electrical-thermal modeling simulation technique was developed to allow up-front design of thermal and electronic packaging with a high degree of accuracy and confidence. We are developing a hybrid multichip module output driver which controls with power MOSFET driver circuits. These MOSFET circuits will dissipate from 13 to 26 watts per driver in a physical package less than two square inches. The power dissipation plus an operating temperature range of -55{degrees} C to 100{degrees} C makes an accurate thermal package design critical. The project goal was to develop a simulation process to dynamically model the electrical/thermal characteristics of the power MOSFETS using the SABER analog simulator and the ABAQUS finite element simulator. SABER would simulate the electrical characteristics of the multi-chip module design while co-simulation is being done with ABAQUS simulating the solid model thermal characteristics of the MOSFET package. The dynamic parameters, MOSFET power and chip temperature, would be actively passed between simulators to effect a coupled simulator modelling technique. The project required a development of a SABER late for the analog ASIC controller circuit, a dynamic electrical/thermal template for the IRF150 and IRF9130 power MOSFETs, a solid model of the multi-chip module package, FORTRAN code to handle I/Q between and HP755 workstation and SABER, and I/O between CRAY J90 computer and ABAQUS. The simulation model was certified by measured electrical characteristics of the circuits and real time thermal imaging of the output multichip module.

  2. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina

    PubMed Central

    Maturana, Matias I.; Apollo, Nicholas V.; Hadjinicolaou, Alex E.; Garrett, David J.; Cloherty, Shaun L.; Kameneva, Tatiana; Grayden, David B.; Ibbotson, Michael R.; Meffin, Hamish

    2016-01-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron’s electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  3. Hybridization modeling of oligonucleotide SNP arrays for accurate DNA copy number estimation

    PubMed Central

    Wan, Lin; Sun, Kelian; Ding, Qi; Cui, Yuehua; Li, Ming; Wen, Yalu; Elston, Robert C.; Qian, Minping; Fu, Wenjiang J

    2009-01-01

    Affymetrix SNP arrays have been widely used for single-nucleotide polymorphism (SNP) genotype calling and DNA copy number variation inference. Although numerous methods have achieved high accuracy in these fields, most studies have paid little attention to the modeling of hybridization of probes to off-target allele sequences, which can affect the accuracy greatly. In this study, we address this issue and demonstrate that hybridization with mismatch nucleotides (HWMMN) occurs in all SNP probe-sets and has a critical effect on the estimation of allelic concentrations (ACs). We study sequence binding through binding free energy and then binding affinity, and develop a probe intensity composite representation (PICR) model. The PICR model allows the estimation of ACs at a given SNP through statistical regression. Furthermore, we demonstrate with cell-line data of known true copy numbers that the PICR model can achieve reasonable accuracy in copy number estimation at a single SNP locus, by using the ratio of the estimated AC of each sample to that of the reference sample, and can reveal subtle genotype structure of SNPs at abnormal loci. We also demonstrate with HapMap data that the PICR model yields accurate SNP genotype calls consistently across samples, laboratories and even across array platforms. PMID:19586935

  4. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina.

    PubMed

    Maturana, Matias I; Apollo, Nicholas V; Hadjinicolaou, Alex E; Garrett, David J; Cloherty, Shaun L; Kameneva, Tatiana; Grayden, David B; Ibbotson, Michael R; Meffin, Hamish

    2016-04-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron's electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  5. Tree Modeling and Dynamics Simulation

    NASA Astrophysics Data System (ADS)

    Tian-shuang, Fu; Yi-bing, Li; Dong-xu, Shen

    This paper introduces the theory about tree modeling and dynamic movements simulation in computer graphics. By comparing many methods we choose Geometry-based rendering as our method. The tree is decomposed into branches and leaves, under the rotation and quaternion methods we realize the tree animation and avoid the Gimbals Lock in Euler rotation. We take Orge 3D as render engine, which has good graphics programming ability. By the end we realize the tree modeling and dynamic movements simulation, achieve realistic visual quality with little computation cost.

  6. Fast and accurate analytical model to solve inverse problem in SHM using Lamb wave propagation

    NASA Astrophysics Data System (ADS)

    Poddar, Banibrata; Giurgiutiu, Victor

    2016-04-01

    Lamb wave propagation is at the center of attention of researchers for structural health monitoring of thin walled structures. This is due to the fact that Lamb wave modes are natural modes of wave propagation in these structures with long travel distances and without much attenuation. This brings the prospect of monitoring large structure with few sensors/actuators. However the problem of damage detection and identification is an "inverse problem" where we do not have the luxury to know the exact mathematical model of the system. On top of that the problem is more challenging due to the confounding factors of statistical variation of the material and geometric properties. Typically this problem may also be ill posed. Due to all these complexities the direct solution of the problem of damage detection and identification in SHM is impossible. Therefore an indirect method using the solution of the "forward problem" is popular for solving the "inverse problem". This requires a fast forward problem solver. Due to the complexities involved with the forward problem of scattering of Lamb waves from damages researchers rely primarily on numerical techniques such as FEM, BEM, etc. But these methods are slow and practically impossible to be used in structural health monitoring. We have developed a fast and accurate analytical forward problem solver for this purpose. This solver, CMEP (complex modes expansion and vector projection), can simulate scattering of Lamb waves from all types of damages in thin walled structures fast and accurately to assist the inverse problem solver.

  7. Development and application of accurate analytical models for single active electron potentials

    NASA Astrophysics Data System (ADS)

    Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

    2015-05-01

    The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

  8. Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

    SciTech Connect

    Davtyan, Aram; Dama, James F.; Voth, Gregory A.; Andersen, Hans C.

    2015-04-21

    Coarse-grained (CG) models of molecular systems, with fewer mechanical degrees of freedom than an all-atom model, are used extensively in chemical physics. It is generally accepted that a coarse-grained model that accurately describes equilibrium structural properties (as a result of having a well constructed CG potential energy function) does not necessarily exhibit appropriate dynamical behavior when simulated using conservative Hamiltonian dynamics for the CG degrees of freedom on the CG potential energy surface. Attempts to develop accurate CG dynamic models usually focus on replacing Hamiltonian motion by stochastic but Markovian dynamics on that surface, such as Langevin or Brownian dynamics. However, depending on the nature of the system and the extent of the coarse-graining, a Markovian dynamics for the CG degrees of freedom may not be appropriate. In this paper, we consider the problem of constructing dynamic CG models within the context of the Multi-Scale Coarse-graining (MS-CG) method of Voth and coworkers. We propose a method of converting a MS-CG model into a dynamic CG model by adding degrees of freedom to it in the form of a small number of fictitious particles that interact with the CG degrees of freedom in simple ways and that are subject to Langevin forces. The dynamic models are members of a class of nonlinear systems interacting with special heat baths that were studied by Zwanzig [J. Stat. Phys. 9, 215 (1973)]. The properties of the fictitious particles can be inferred from analysis of the dynamics of all-atom simulations of the system of interest. This is analogous to the fact that the MS-CG method generates the CG potential from analysis of equilibrium structures observed in all-atom simulation data. The dynamic models generate a non-Markovian dynamics for the CG degrees of freedom, but they can be easily simulated using standard molecular dynamics programs. We present tests of this method on a series of simple examples that demonstrate that

  9. Dynamic Modeling from Flight Data with Unknown Time Skews

    NASA Technical Reports Server (NTRS)

    Morelli, Eugene A.

    2016-01-01

    A method for estimating dynamic model parameters from flight data with unknown time skews is described and demonstrated. The method combines data reconstruction, nonlinear optimization, and equation-error parameter estimation in the frequency domain to accurately estimate both dynamic model parameters and the relative time skews in the data. Data from a nonlinear F-16 aircraft simulation with realistic noise, instrumentation errors, and arbitrary time skews were used to demonstrate the approach. The approach was further evaluated using flight data from a subscale jet transport aircraft, where the measured data were known to have relative time skews. Comparison of modeling results obtained from time-skewed and time-synchronized data showed that the method accurately estimates both dynamic model parameters and relative time skew parameters from flight data with unknown time skews.

  10. Global/Local Dynamic Models

    SciTech Connect

    Pfeffer, A; Das, S; Lawless, D; Ng, B

    2006-10-10

    Many dynamic systems involve a number of entities that are largely independent of each other but interact with each other via a subset of state variables. We present global/local dynamic models (GLDMs) to capture these kinds of systems. In a GLDM, the state of an entity is decomposed into a globally influenced state that depends on other entities, and a locally influenced state that depends only on the entity itself. We present an inference algorithm for GLDMs called global/local particle filtering, that introduces the principle of reasoning globally about global dynamics and locally about local dynamics. We have applied GLDMs to an asymmetric urban warfare environment, in which enemy units form teams to attack important targets, and the task is to detect such teams as they form. Experimental results for this application show that global/local particle filtering outperforms ordinary particle filtering and factored particle filtering.

  11. Compact and accurate linear and nonlinear autoregressive moving average model parameter estimation using laguerre functions.

    PubMed

    Chon, K H; Cohen, R J; Holstein-Rathlou, N H

    1997-01-01

    A linear and nonlinear autoregressive moving average (ARMA) identification algorithm is developed for modeling time series data. The algorithm uses Laguerre expansion of kernals (LEK) to estimate Volterra-Wiener kernals. However, instead of estimating linear and nonlinear system dynamics via moving average models, as is the case for the Volterra-Wiener analysis, we propose an ARMA model-based approach. The proposed algorithm is essentially the same as LEK, but this algorithm is extended to include past values of the output as well. Thus, all of the advantages associated with using the Laguerre function remain with our algorithm; but, by extending the algorithm to the linear and nonlinear ARMA model, a significant reduction in the number of Laguerre functions can be made, compared with the Volterra-Wiener approach. This translates into a more compact system representation and makes the physiological interpretation of higher order kernels easier. Furthermore, simulation results show better performance of the proposed approach in estimating the system dynamics than LEK in certain cases, and it remains effective in the presence of significant additive measurement noise. PMID:9236985

  12. Modeling tumor evolutionary dynamics

    PubMed Central

    Stransky, Beatriz; de Souza, Sandro J.

    2013-01-01

    Tumorigenesis can be seen as an evolutionary process, in which the transformation of a normal cell into a tumor cell involves a number of limiting genetic and epigenetic events, occurring in a series of discrete stages. However, not all mutations in a cell are directly involved in cancer development and it is likely that most of them (passenger mutations) do not contribute in any way to tumorigenesis. Moreover, the process of tumor evolution is punctuated by selection of advantageous (driver) mutations and clonal expansions. Regarding these driver mutations, it is uncertain how many limiting events are required and/or sufficient to promote a tumorigenic process or what are the values associated with the adaptive advantage of different driver mutations. In spite of the availability of high-quality cancer data, several assumptions about the mechanistic process of cancer initiation and development remain largely untested, both mathematically and statistically. Here we review the development of recent mathematical/computational models and discuss their impact in the field of tumor biology. PMID:23420281

  13. Do Ecological Niche Models Accurately Identify Climatic Determinants of Species Ranges?

    PubMed

    Searcy, Christopher A; Shaffer, H Bradley

    2016-04-01

    Defining species' niches is central to understanding their distributions and is thus fundamental to basic ecology and climate change projections. Ecological niche models (ENMs) are a key component of making accurate projections and include descriptions of the niche in terms of both response curves and rankings of variable importance. In this study, we evaluate Maxent's ranking of environmental variables based on their importance in delimiting species' range boundaries by asking whether these same variables also govern annual recruitment based on long-term demographic studies. We found that Maxent-based assessments of variable importance in setting range boundaries in the California tiger salamander (Ambystoma californiense; CTS) correlate very well with how important those variables are in governing ongoing recruitment of CTS at the population level. This strong correlation suggests that Maxent's ranking of variable importance captures biologically realistic assessments of factors governing population persistence. However, this result holds only when Maxent models are built using best-practice procedures and variables are ranked based on permutation importance. Our study highlights the need for building high-quality niche models and provides encouraging evidence that when such models are built, they can reflect important aspects of a species' ecology. PMID:27028071

  14. Accurate and Fast Simulation of Channel Noise in Conductance-Based Model Neurons by Diffusion Approximation

    PubMed Central

    Linaro, Daniele; Storace, Marco; Giugliano, Michele

    2011-01-01

    Stochastic channel gating is the major source of intrinsic neuronal noise whose functional consequences at the microcircuit- and network-levels have been only partly explored. A systematic study of this channel noise in large ensembles of biophysically detailed model neurons calls for the availability of fast numerical methods. In fact, exact techniques employ the microscopic simulation of the random opening and closing of individual ion channels, usually based on Markov models, whose computational loads are prohibitive for next generation massive computer models of the brain. In this work, we operatively define a procedure for translating any Markov model describing voltage- or ligand-gated membrane ion-conductances into an effective stochastic version, whose computer simulation is efficient, without compromising accuracy. Our approximation is based on an improved Langevin-like approach, which employs stochastic differential equations and no Montecarlo methods. As opposed to an earlier proposal recently debated in the literature, our approximation reproduces accurately the statistical properties of the exact microscopic simulations, under a variety of conditions, from spontaneous to evoked response features. In addition, our method is not restricted to the Hodgkin-Huxley sodium and potassium currents and is general for a variety of voltage- and ligand-gated ion currents. As a by-product, the analysis of the properties emerging in exact Markov schemes by standard probability calculus enables us for the first time to analytically identify the sources of inaccuracy of the previous proposal, while providing solid ground for its modification and improvement we present here. PMID:21423712

  15. Accurate integral equation theory for the central force model of liquid water and ionic solutions

    NASA Astrophysics Data System (ADS)

    Ichiye, Toshiko; Haymet, A. D. J.

    1988-10-01

    The atom-atom pair correlation functions and thermodynamics of the central force model of water, introduced by Lemberg, Stillinger, and Rahman, have been calculated accurately by an integral equation method which incorporates two new developments. First, a rapid new scheme has been used to solve the Ornstein-Zernike equation. This scheme combines the renormalization methods of Allnatt, and Rossky and Friedman with an extension of the trigonometric basis-set solution of Labik and co-workers. Second, by adding approximate ``bridge'' functions to the hypernetted-chain (HNC) integral equation, we have obtained predictions for liquid water in which the hydrogen bond length and number are in good agreement with ``exact'' computer simulations of the same model force laws. In addition, for dilute ionic solutions, the ion-oxygen and ion-hydrogen coordination numbers display both the physically correct stoichiometry and good agreement with earlier simulations. These results represent a measurable improvement over both a previous HNC solution of the central force model and the ex-RISM integral equation solutions for the TIPS and other rigid molecule models of water.

  16. Efficient and Accurate Explicit Integration Algorithms with Application to Viscoplastic Models

    NASA Technical Reports Server (NTRS)

    Arya, Vinod K.

    1994-01-01

    Several explicit integration algorithms with self-adative time integration strategies are developed and investigated for efficiency and accuracy. These algorithms involve the Runge-Kutta second order, the lower Runge-Kutta method of orders one and two, and the exponential integration method. The algorithms are applied to viscoplastic models put forth by Freed and Verrilli and Bodner and Partom for thermal/mechanical loadings (including tensile, relaxation, and cyclic loadings). The large amount of computations performed showed that, for comparable accuracy, the efficiency of an integration algorithm depends significantly on the type of application (loading). However, in general, for the aforementioned loadings and viscoplastic models, the exponential integration algorithm with the proposed self-adaptive time integration strategy worked more (or comparably) efficiently and accurately than the other integration algorithms. Using this strategy for integrating viscoplastic models may lead to considerable savings in computer time (better efficiency) without adversely affecting the accuracy of the results. This conclusion should encourage the utilization of viscoplastic models in the stress analysis and design of structural components.

  17. Modeling methodology for the accurate and prompt prediction of symptomatic events in chronic diseases.

    PubMed

    Pagán, Josué; Risco-Martín, José L; Moya, José M; Ayala, José L

    2016-08-01

    Prediction of symptomatic crises in chronic diseases allows to take decisions before the symptoms occur, such as the intake of drugs to avoid the symptoms or the activation of medical alarms. The prediction horizon is in this case an important parameter in order to fulfill the pharmacokinetics of medications, or the time response of medical services. This paper presents a study about the prediction limits of a chronic disease with symptomatic crises: the migraine. For that purpose, this work develops a methodology to build predictive migraine models and to improve these predictions beyond the limits of the initial models. The maximum prediction horizon is analyzed, and its dependency on the selected features is studied. A strategy for model selection is proposed to tackle the trade off between conservative but robust predictive models, with respect to less accurate predictions with higher horizons. The obtained results show a prediction horizon close to 40min, which is in the time range of the drug pharmacokinetics. Experiments have been performed in a realistic scenario where input data have been acquired in an ambulatory clinical study by the deployment of a non-intrusive Wireless Body Sensor Network. Our results provide an effective methodology for the selection of the future horizon in the development of prediction algorithms for diseases experiencing symptomatic crises. PMID:27260782

  18. A General Pairwise Interaction Model Provides an Accurate Description of In Vivo Transcription Factor Binding Sites

    PubMed Central

    Santolini, Marc; Mora, Thierry; Hakim, Vincent

    2014-01-01

    The identification of transcription factor binding sites (TFBSs) on genomic DNA is of crucial importance for understanding and predicting regulatory elements in gene networks. TFBS motifs are commonly described by Position Weight Matrices (PWMs), in which each DNA base pair contributes independently to the transcription factor (TF) binding. However, this description ignores correlations between nucleotides at different positions, and is generally inaccurate: analysing fly and mouse in vivo ChIPseq data, we show that in most cases the PWM model fails to reproduce the observed statistics of TFBSs. To overcome this issue, we introduce the pairwise interaction model (PIM), a generalization of the PWM model. The model is based on the principle of maximum entropy and explicitly describes pairwise correlations between nucleotides at different positions, while being otherwise as unconstrained as possible. It is mathematically equivalent to considering a TF-DNA binding energy that depends additively on each nucleotide identity at all positions in the TFBS, like the PWM model, but also additively on pairs of nucleotides. We find that the PIM significantly improves over the PWM model, and even provides an optimal description of TFBS statistics within statistical noise. The PIM generalizes previous approaches to interdependent positions: it accounts for co-variation of two or more base pairs, and predicts secondary motifs, while outperforming multiple-motif models consisting of mixtures of PWMs. We analyse the structure of pairwise interactions between nucleotides, and find that they are sparse and dominantly located between consecutive base pairs in the flanking region of TFBS. Nonetheless, interactions between pairs of non-consecutive nucleotides are found to play a significant role in the obtained accurate description of TFBS statistics. The PIM is computationally tractable, and provides a general framework that should be useful for describing and predicting TFBSs beyond

  19. Application of thin plate splines for accurate regional ionosphere modeling with multi-GNSS data

    NASA Astrophysics Data System (ADS)

    Krypiak-Gregorczyk, Anna; Wielgosz, Pawel; Borkowski, Andrzej

    2016-04-01

    GNSS-derived regional ionosphere models are widely used in both precise positioning, ionosphere and space weather studies. However, their accuracy is often not sufficient to support precise positioning, RTK in particular. In this paper, we presented new approach that uses solely carrier phase multi-GNSS observables and thin plate splines (TPS) for accurate ionospheric TEC modeling. TPS is a closed solution of a variational problem minimizing both the sum of squared second derivatives of a smoothing function and the deviation between data points and this function. This approach is used in UWM-rt1 regional ionosphere model developed at UWM in Olsztyn. The model allows for providing ionospheric TEC maps with high spatial and temporal resolutions - 0.2x0.2 degrees and 2.5 minutes, respectively. For TEC estimation, EPN and EUPOS reference station data is used. The maps are available with delay of 15-60 minutes. In this paper we compare the performance of UWM-rt1 model with IGS global and CODE regional ionosphere maps during ionospheric storm that took place on March 17th, 2015. During this storm, the TEC level over Europe doubled comparing to earlier quiet days. The performance of the UWM-rt1 model was validated by (a) comparison to reference double-differenced ionospheric corrections over selected baselines, and (b) analysis of post-fit residuals to calibrated carrier phase geometry-free observational arcs at selected test stations. The results show a very good performance of UWM-rt1 model. The obtained post-fit residuals in case of UWM maps are lower by one order of magnitude comparing to IGS maps. The accuracy of UWM-rt1 -derived TEC maps is estimated at 0.5 TECU. This may be directly translated to the user positioning domain.

  20. Development of Accurate Chemical Equilibrium Models for the Hanford Waste Tanks: New Thermodynamic Measurements and Model Applications

    SciTech Connect

    Felmy, Andrew R.; Mason, Marvin; Qafoku, Odeta; Xia, Yuanxian; Wang, Zheming; MacLean, Graham

    2003-03-27

    Developing accurate thermodynamic models for predicting the chemistry of the high-level waste tanks at Hanford is an extremely daunting challenge in electrolyte and radionuclide chemistry. These challenges stem from the extremely high ionic strength of the tank waste supernatants, presence of chelating agents in selected tanks, wide temperature range in processing conditions and the presence of important actinide species in multiple oxidation states. This presentation summarizes progress made to date in developing accurate models for these tank waste solutions, how these data are being used at Hanford and the important challenges that remain. New thermodynamic measurements on Sr and actinide complexation with specific chelating agents (EDTA, HEDTA and gluconate) will also be presented.

  1. Direct modeling for computational fluid dynamics

    NASA Astrophysics Data System (ADS)

    Xu, Kun

    2015-06-01

    All fluid dynamic equations are valid under their modeling scales, such as the particle mean free path and mean collision time scale of the Boltzmann equation and the hydrodynamic scale of the Navier-Stokes (NS) equations. The current computational fluid dynamics (CFD) focuses on the numerical solution of partial differential equations (PDEs), and its aim is to get the accurate solution of these governing equations. Under such a CFD practice, it is hard to develop a unified scheme that covers flow physics from kinetic to hydrodynamic scales continuously because there is no such governing equation which could make a smooth transition from the Boltzmann to the NS modeling. The study of fluid dynamics needs to go beyond the traditional numerical partial differential equations. The emerging engineering applications, such as air-vehicle design for near-space flight and flow and heat transfer in micro-devices, do require further expansion of the concept of gas dynamics to a larger domain of physical reality, rather than the traditional distinguishable governing equations. At the current stage, the non-equilibrium flow physics has not yet been well explored or clearly understood due to the lack of appropriate tools. Unfortunately, under the current numerical PDE approach, it is hard to develop such a meaningful tool due to the absence of valid PDEs. In order to construct multiscale and multiphysics simulation methods similar to the modeling process of constructing the Boltzmann or the NS governing equations, the development of a numerical algorithm should be based on the first principle of physical modeling. In this paper, instead of following the traditional numerical PDE path, we introduce direct modeling as a principle for CFD algorithm development. Since all computations are conducted in a discretized space with limited cell resolution, the flow physics to be modeled has to be done in the mesh size and time step scales. Here, the CFD is more or less a direct

  2. SMARTIES: Spheroids Modelled Accurately with a Robust T-matrix Implementation for Electromagnetic Scattering

    NASA Astrophysics Data System (ADS)

    Somerville, W. R. C.; Auguié, B.; Le Ru, E. C.

    2016-03-01

    SMARTIES calculates the optical properties of oblate and prolate spheroidal particles, with comparable capabilities and ease-of-use as Mie theory for spheres. This suite of MATLAB codes provides a fully documented implementation of an improved T-matrix algorithm for the theoretical modelling of electromagnetic scattering by particles of spheroidal shape. Included are scripts that cover a range of scattering problems relevant to nanophotonics and plasmonics, including calculation of far-field scattering and absorption cross-sections for fixed incidence orientation, orientation-averaged cross-sections and scattering matrix, surface-field calculations as well as near-fields, wavelength-dependent near-field and far-field properties, and access to lower-level functions implementing the T-matrix calculations, including the T-matrix elements which may be calculated more accurately than with competing codes.

  3. Accurate calculation of conductive conductances in complex geometries for spacecrafts thermal models

    NASA Astrophysics Data System (ADS)

    Garmendia, Iñaki; Anglada, Eva; Vallejo, Haritz; Seco, Miguel

    2016-02-01

    The thermal subsystem of spacecrafts and payloads is always designed with the help of Thermal Mathematical Models. In the case of the Thermal Lumped Parameter (TLP) method, the non-linear system of equations that is created is solved to calculate the temperature distribution and the heat power that goes between nodes. The accuracy of the results depends largely on the appropriate calculation of the conductive and radiative conductances. Several established methods for the determination of conductive conductances exist but they present some limitations for complex geometries. Two new methods are proposed in this paper to calculate accurately these conductive conductances: The Extended Far Field method and the Mid-Section method. Both are based on a finite element calculation but while the Extended Far Field method uses the calculation of node mean temperatures, the Mid-Section method is based on assuming specific temperature values. They are compared with traditionally used methods showing the advantages of these two new methods.

  4. A fast and accurate PCA based radiative transfer model: Extension to the broadband shortwave region

    NASA Astrophysics Data System (ADS)

    Kopparla, Pushkar; Natraj, Vijay; Spurr, Robert; Shia, Run-Lie; Crisp, David; Yung, Yuk L.

    2016-04-01

    Accurate radiative transfer (RT) calculations are necessary for many earth-atmosphere applications, from remote sensing retrieval to climate modeling. A Principal Component Analysis (PCA)-based spectral binning method has been shown to provide an order of magnitude increase in computational speed while maintaining an overall accuracy of 0.01% (compared to line-by-line calculations) over narrow spectral bands. In this paper, we have extended the PCA method for RT calculations over the entire shortwave region of the spectrum from 0.3 to 3 microns. The region is divided into 33 spectral fields covering all major gas absorption regimes. We find that the RT performance runtimes are shorter by factors between 10 and 100, while root mean square errors are of order 0.01%.

  5. Accurate force fields and methods for modelling organic molecular crystals at finite temperatures.

    PubMed

    Nyman, Jonas; Pundyke, Orla Sheehan; Day, Graeme M

    2016-06-21

    We present an assessment of the performance of several force fields for modelling intermolecular interactions in organic molecular crystals using the X23 benchmark set. The performance of the force fields is compared to several popular dispersion corrected density functional methods. In addition, we present our implementation of lattice vibrational free energy calculations in the quasi-harmonic approximation, using several methods to account for phonon dispersion. This allows us to also benchmark the force fields' reproduction of finite temperature crystal structures. The results demonstrate that anisotropic atom-atom multipole-based force fields can be as accurate as several popular DFT-D methods, but have errors 2-3 times larger than the current best DFT-D methods. The largest error in the examined force fields is a systematic underestimation of the (absolute) lattice energy. PMID:27230942

  6. An accurate metalloprotein-specific scoring function and molecular docking program devised by a dynamic sampling and iteration optimization strategy.

    PubMed

    Bai, Fang; Liao, Sha; Gu, Junfeng; Jiang, Hualiang; Wang, Xicheng; Li, Honglin

    2015-04-27

    Metalloproteins, particularly zinc metalloproteins, are promising therapeutic targets, and recent efforts have focused on the identification of potent and selective inhibitors of these proteins. However, the ability of current drug discovery and design technologies, such as molecular docking and molecular dynamics simulations, to probe metal-ligand interactions remains limited because of their complicated coordination geometries and rough treatment in current force fields. Herein we introduce a robust, multiobjective optimization algorithm-driven metalloprotein-specific docking program named MpSDock, which runs on a scheme similar to consensus scoring consisting of a force-field-based scoring function and a knowledge-based scoring function. For this purpose, in this study, an effective knowledge-based zinc metalloprotein-specific scoring function based on the inverse Boltzmann law was designed and optimized using a dynamic sampling and iteration optimization strategy. This optimization strategy can dynamically sample and regenerate decoy poses used in each iteration step of refining the scoring function, thus dramatically improving both the effectiveness of the exploration of the binding conformational space and the sensitivity of the ranking of the native binding poses. To validate the zinc metalloprotein-specific scoring function and its special built-in docking program, denoted MpSDockZn, an extensive comparison was performed against six universal, popular docking programs: Glide XP mode, Glide SP mode, Gold, AutoDock, AutoDock4Zn, and EADock DSS. The zinc metalloprotein-specific knowledge-based scoring function exhibited prominent performance in accurately describing the geometries and interactions of the coordination bonds between the zinc ions and chelating agents of the ligands. In addition, MpSDockZn had a competitive ability to sample and identify native binding poses with a higher success rate than the other six docking programs. PMID:25746437

  7. Dynamic stall simulation including turbulence modeling

    SciTech Connect

    Allet, A.; Halle, S.; Paraschivoiu, I.

    1995-09-01

    The objective of this study is to investigate the two-dimensional unsteady flow around an airfoil undergoing a Darrieus motion in dynamic stall conditions. For this purpose, a numerical solver based on the solution of the Reynolds-averaged Navier-Stokes equations expressed in a streamfunction-vorticity formulation in a non-inertial frame of reference was developed. The governing equations are solved by the streamline upwind Petrov-Galerkin finite element method (FEM). Temporal discretization is achieved by second-order-accurate finite differences. The resulting global matrix system is linearized by the Newton method and solved by the generalized minimum residual method (GMRES) with an incomplete triangular factorization preconditioning (ILU). Turbulence effects are introduced in the solver by an eddy viscosity model. The investigation centers on an evaluation of the possibilities of several turbulence models, including the algebraic Cebeci-Smith model (CSM) and the nonequilibrium Johnson-King model (JKM). In an effort to predict dynamic stall features on rotating airfoils, first the authors present some testing results concerning the performance of both turbulence models for the flat plate case. Then, computed flow structure together with aerodynamic coefficients for a NACA 0015 airfoil in Darrieus motion under stall conditions are presented.

  8. Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

    SciTech Connect

    Nielsen, Jens; D’Avezac, Mayeul; Hetherington, James; Stamatakis, Michail

    2013-12-14

    Ab initio kinetic Monte Carlo (KMC) simulations have been successfully applied for over two decades to elucidate the underlying physico-chemical phenomena on the surfaces of heterogeneous catalysts. These simulations necessitate detailed knowledge of the kinetics of elementary reactions constituting the reaction mechanism, and the energetics of the species participating in the chemistry. The information about the energetics is encoded in the formation energies of gas and surface-bound species, and the lateral interactions between adsorbates on the catalytic surface, which can be modeled at different levels of detail. The majority of previous works accounted for only pairwise-additive first nearest-neighbor interactions. More recently, cluster-expansion Hamiltonians incorporating long-range interactions and many-body terms have been used for detailed estimations of catalytic rate [C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, J. Catal. 286, 88 (2012)]. In view of the increasing interest in accurate predictions of catalytic performance, there is a need for general-purpose KMC approaches incorporating detailed cluster expansion models for the adlayer energetics. We have addressed this need by building on the previously introduced graph-theoretical KMC framework, and we have developed Zacros, a FORTRAN2003 KMC package for simulating catalytic chemistries. To tackle the high computational cost in the presence of long-range interactions we introduce parallelization with OpenMP. We further benchmark our framework by simulating a KMC analogue of the NO oxidation system established by Schneider and co-workers [J. Catal. 286, 88 (2012)]. We show that taking into account only first nearest-neighbor interactions may lead to large errors in the prediction of the catalytic rate, whereas for accurate estimates thereof, one needs to include long-range terms in the cluster expansion.

  9. The S-model: A highly accurate MOST model for CAD

    NASA Astrophysics Data System (ADS)

    Satter, J. H.

    1986-09-01

    A new MOST model which combines simplicity and a logical structure with a high accuracy of only 0.5-4.5% is presented. The model is suited for enhancement and depletion devices with either large or small dimensions. It includes the effects of scattering and carrier-velocity saturation as well as the influence of the intrinsic source and drain series resistance. The decrease of the drain current due to substrate bias is incorporated too. The model is in the first place intended for digital purposes. All necessary quantities are calculated in a straightforward manner without iteration. An almost entirely new way of determining the parameters is described and a new cluster parameter is introduced, which is responsible for the high accuracy of the model. The total number of parameters is 7. A still simpler β expression is derived, which is suitable for only one value of the substrate bias and contains only three parameters, while maintaining the accuracy. The way in which the parameters are determined is readily suited for automatic measurement. A simple linear regression procedure programmed in the computer, which controls the measurements, produces the parameter values.

  10. Network diffusion accurately models the relationship between structural and functional brain connectivity networks

    PubMed Central

    Abdelnour, Farras; Voss, Henning U.; Raj, Ashish

    2014-01-01

    The relationship between anatomic connectivity of large-scale brain networks and their functional connectivity is of immense importance and an area of active research. Previous attempts have required complex simulations which model the dynamics of each cortical region, and explore the coupling between regions as derived by anatomic connections. While much insight is gained from these non-linear simulations, they can be computationally taxing tools for predicting functional from anatomic connectivities. Little attention has been paid to linear models. Here we show that a properly designed linear model appears to be superior to previous non-linear approaches in capturing the brain’s long-range second order correlation structure that governs the relationship between anatomic and functional connectivities. We derive a linear network of brain dynamics based on graph diffusion, whereby the diffusing quantity undergoes a random walk on a graph. We test our model using subjects who underwent diffusion MRI and resting state fMRI. The network diffusion model applied to the structural networks largely predicts the correlation structures derived from their fMRI data, to a greater extent than other approaches. The utility of the proposed approach is that it can routinely be used to infer functional correlation from anatomic connectivity. And since it is linear, anatomic connectivity can also be inferred from functional data. The success of our model confirms the linearity of ensemble average signals in the brain, and implies that their long-range correlation structure may percolate within the brain via purely mechanistic processes enacted on its structural connectivity pathways. PMID:24384152

  11. Observability in dynamic evolutionary models.

    PubMed

    López, I; Gámez, M; Carreño, R

    2004-02-01

    In the paper observability problems are considered in basic dynamic evolutionary models for sexual and asexual populations. Observability means that from the (partial) knowledge of certain phenotypic characteristics the whole evolutionary process can be uniquely recovered. Sufficient conditions are given to guarantee observability for both sexual and asexual populations near an evolutionarily stable state. PMID:15013222

  12. Random generalized linear model: a highly accurate and interpretable ensemble predictor

    PubMed Central

    2013-01-01

    Background Ensemble predictors such as the random forest are known to have superior accuracy but their black-box predictions are difficult to interpret. In contrast, a generalized linear model (GLM) is very interpretable especially when forward feature selection is used to construct the model. However, forward feature selection tends to overfit the data and leads to low predictive accuracy. Therefore, it remains an important research goal to combine the advantages of ensemble predictors (high accuracy) with the advantages of forward regression modeling (interpretability). To address this goal several articles have explored GLM based ensemble predictors. Since limited evaluations suggested that these ensemble predictors were less accurate than alternative predictors, they have found little attention in the literature. Results Comprehensive evaluations involving hundreds of genomic data sets, the UCI machine learning benchmark data, and simulations are used to give GLM based ensemble predictors a new and careful look. A novel bootstrap aggregated (bagged) GLM predictor that incorporates several elements of randomness and instability (random subspace method, optional interaction terms, forward variable selection) often outperforms a host of alternative prediction methods including random forests and penalized regression models (ridge regression, elastic net, lasso). This random generalized linear model (RGLM) predictor provides variable importance measures that can be used to define a “thinned” ensemble predictor (involving few features) that retains excellent predictive accuracy. Conclusion RGLM is a state of the art predictor that shares the advantages of a random forest (excellent predictive accuracy, feature importance measures, out-of-bag estimates of accuracy) with those of a forward selected generalized linear model (interpretability). These methods are implemented in the freely available R software package randomGLM. PMID:23323760

  13. Discrete state model and accurate estimation of loop entropy of RNA secondary structures.

    PubMed

    Zhang, Jian; Lin, Ming; Chen, Rong; Wang, Wei; Liang, Jie

    2008-03-28

    Conformational entropy makes important contribution to the stability and folding of RNA molecule, but it is challenging to either measure or compute conformational entropy associated with long loops. We develop optimized discrete k-state models of RNA backbone based on known RNA structures for computing entropy of loops, which are modeled as self-avoiding walks. To estimate entropy of hairpin, bulge, internal loop, and multibranch loop of long length (up to 50), we develop an efficient sampling method based on the sequential Monte Carlo principle. Our method considers excluded volume effect. It is general and can be applied to calculating entropy of loops with longer length and arbitrary complexity. For loops of short length, our results are in good agreement with a recent theoretical model and experimental measurement. For long loops, our estimated entropy of hairpin loops is in excellent agreement with the Jacobson-Stockmayer extrapolation model. However, for bulge loops and more complex secondary structures such as internal and multibranch loops, we find that the Jacobson-Stockmayer extrapolation model has large errors. Based on estimated entropy, we have developed empirical formulae for accurate calculation of entropy of long loops in different secondary structures. Our study on the effect of asymmetric size of loops suggest that loop entropy of internal loops is largely determined by the total loop length, and is only marginally affected by the asymmetric size of the two loops. Our finding suggests that the significant asymmetric effects of loop length in internal loops measured by experiments are likely to be partially enthalpic. Our method can be applied to develop improved energy parameters important for studying RNA stability and folding, and for predicting RNA secondary and tertiary structures. The discrete model and the program used to calculate loop entropy can be downloaded at http://gila.bioengr.uic.edu/resources/RNA.html. PMID:18376982

  14. Towards more accurate isoscapes encouraging results from wine, water and marijuana data/model and model/model comparisons.

    NASA Astrophysics Data System (ADS)

    West, J. B.; Ehleringer, J. R.; Cerling, T.

    2006-12-01

    Understanding how the biosphere responds to change it at the heart of biogeochemistry, ecology, and other Earth sciences. The dramatic increase in human population and technological capacity over the past 200 years or so has resulted in numerous, simultaneous changes to biosphere structure and function. This, then, has lead to increased urgency in the scientific community to try to understand how systems have already responded to these changes, and how they might do so in the future. Since all biospheric processes exhibit some patchiness or patterns over space, as well as time, we believe that understanding the dynamic interactions between natural systems and human technological manipulations can be improved if these systems are studied in an explicitly spatial context. We present here results of some of our efforts to model the spatial variation in the stable isotope ratios (δ2H and δ18O) of plants over large spatial extents, and how these spatial model predictions compare to spatially explicit data. Stable isotopes trace and record ecological processes and as such, if modeled correctly over Earth's surface allow us insights into changes in biosphere states and processes across spatial scales. The data-model comparisons show good agreement, in spite of the remaining uncertainties (e.g., plant source water isotopic composition). For example, inter-annual changes in climate are recorded in wine stable isotope ratios. Also, a much simpler model of leaf water enrichment driven with spatially continuous global rasters of precipitation and climate normals largely agrees with complex GCM modeling that includes leaf water δ18O. Our results suggest that modeling plant stable isotope ratios across large spatial extents may be done with reasonable accuracy, including over time. These spatial maps, or isoscapes, can now be utilized to help understand spatially distributed data, as well as to help guide future studies designed to understand ecological change across

  15. Multiscale modeling with smoothed dissipative particle dynamics.

    PubMed

    Kulkarni, Pandurang M; Fu, Chia-Chun; Shell, M Scott; Leal, L Gary

    2013-06-21

    In this work, we consider two issues related to the use of Smoothed Dissipative Particle Dynamics (SDPD) as an intermediate mesoscale model in a multiscale scheme for solution of flow problems when there are local parts of a macroscopic domain that require molecular resolution. The first is to demonstrate that SDPD with different levels of resolution can accurately represent the fluid properties from the continuum scale all the way to the molecular scale. Specifically, while the thermodynamic quantities such as temperature, pressure, and average density remain scale-invariant, we demonstrate that the dynamic properties are quantitatively consistent with an all-atom Lennard-Jones reference system when the SDPD resolution approaches the atomistic scale. This supports the idea that SDPD can serve as a natural bridge between molecular and continuum descriptions. In the second part, a simple multiscale methodology is proposed within the SDPD framework that allows several levels of resolution within a single domain. Each particle is characterized by a unique physical length scale called the smoothing length, which is inversely related to the local number density and can change on-the-fly. This multiscale methodology is shown to accurately reproduce fluid properties for the simple problem of steady and transient shear flow. PMID:23802949

  16. A stochastic model of kinetochore–microtubule attachment accurately describes fission yeast chromosome segregation

    PubMed Central

    Gay, Guillaume; Courtheoux, Thibault; Reyes, Céline

    2012-01-01

    In fission yeast, erroneous attachments of spindle microtubules to kinetochores are frequent in early mitosis. Most are corrected before anaphase onset by a mechanism involving the protein kinase Aurora B, which destabilizes kinetochore microtubules (ktMTs) in the absence of tension between sister chromatids. In this paper, we describe a minimal mathematical model of fission yeast chromosome segregation based on the stochastic attachment and detachment of ktMTs. The model accurately reproduces the timing of correct chromosome biorientation and segregation seen in fission yeast. Prevention of attachment defects requires both appropriate kinetochore orientation and an Aurora B–like activity. The model also reproduces abnormal chromosome segregation behavior (caused by, for example, inhibition of Aurora B). It predicts that, in metaphase, merotelic attachment is prevented by a kinetochore orientation effect and corrected by an Aurora B–like activity, whereas in anaphase, it is corrected through unbalanced forces applied to the kinetochore. These unbalanced forces are sufficient to prevent aneuploidy. PMID:22412019

  17. Accurate models for P-gp drug recognition induced from a cancer cell line cytotoxicity screen.

    PubMed

    Levatić, Jurica; Ćurak, Jasna; Kralj, Marijeta; Šmuc, Tomislav; Osmak, Maja; Supek, Fran

    2013-07-25

    P-glycoprotein (P-gp, MDR1) is a promiscuous drug efflux pump of substantial pharmacological importance. Taking advantage of large-scale cytotoxicity screening data involving 60 cancer cell lines, we correlated the differential biological activities of ∼13,000 compounds against cellular P-gp levels. We created a large set of 934 high-confidence P-gp substrates or nonsubstrates by enforcing agreement with an orthogonal criterion involving P-gp overexpressing ADR-RES cells. A support vector machine (SVM) was 86.7% accurate in discriminating P-gp substrates on independent test data, exceeding previous models. Two molecular features had an overarching influence: nearly all P-gp substrates were large (>35 atoms including H) and dense (specific volume of <7.3 Å(3)/atom) molecules. Seven other descriptors and 24 molecular fragments ("effluxophores") were found enriched in the (non)substrates and incorporated into interpretable rule-based models. Biological experiments on an independent P-gp overexpressing cell line, the vincristine-resistant VK2, allowed us to reclassify six compounds previously annotated as substrates, validating our method's predictive ability. Models are freely available at http://pgp.biozyne.com . PMID:23772653

  18. Accurate state estimation from uncertain data and models: an application of data assimilation to mathematical models of human brain tumors

    PubMed Central

    2011-01-01

    Background Data assimilation refers to methods for updating the state vector (initial condition) of a complex spatiotemporal model (such as a numerical weather model) by combining new observations with one or more prior forecasts. We consider the potential feasibility of this approach for making short-term (60-day) forecasts of the growth and spread of a malignant brain cancer (glioblastoma multiforme) in individual patient cases, where the observations are synthetic magnetic resonance images of a hypothetical tumor. Results We apply a modern state estimation algorithm (the Local Ensemble Transform Kalman Filter), previously developed for numerical weather prediction, to two different mathematical models of glioblastoma, taking into account likely errors in model parameters and measurement uncertainties in magnetic resonance imaging. The filter can accurately shadow the growth of a representative synthetic tumor for 360 days (six 60-day forecast/update cycles) in the presence of a moderate degree of systematic model error and measurement noise. Conclusions The mathematical methodology described here may prove useful for other modeling efforts in biology and oncology. An accurate forecast system for glioblastoma may prove useful in clinical settings for treatment planning and patient counseling. Reviewers This article was reviewed by Anthony Almudevar, Tomas Radivoyevitch, and Kristin Swanson (nominated by Georg Luebeck). PMID:22185645

  19. Accurate mathematical models to describe the lactation curve of Lacaune dairy sheep under intensive management.

    PubMed

    Elvira, L; Hernandez, F; Cuesta, P; Cano, S; Gonzalez-Martin, J-V; Astiz, S

    2013-06-01

    Although the intensive production system of Lacaune dairy sheep is the only profitable method for producers outside of the French Roquefort area, little is known about this type of systems. This study evaluated yield records of 3677 Lacaune sheep under intensive management between 2005 and 2010 in order to describe the lactation curve of this breed and to investigate the suitability of different mathematical functions for modeling this curve. A total of 7873 complete lactations during a 40-week lactation period corresponding to 201 281 pieces of weekly yield data were used. First, five mathematical functions were evaluated on the basis of the residual mean square, determination coefficient, Durbin Watson and Runs Test values. The two better models were found to be Pollott Additive and fractional polynomial (FP). In the second part of the study, the milk yield, peak of milk yield, day of peak and persistency of the lactations were calculated with Pollot Additive and FP models and compared with the real data. The results indicate that both models gave an extremely accurate fit to Lacaune lactation curves in order to predict milk yields (P = 0.871), with the FP model being the best choice to provide a good fit to an extensive amount of real data and applicable on farm without specific statistical software. On the other hand, the interpretation of the parameters of the Pollott Additive function helps to understand the biology of the udder of the Lacaune sheep. The characteristics of the Lacaune lactation curve and milk yield are affected by lactation number and length. The lactation curves obtained in the present study allow the early identification of ewes with low milk yield potential, which will help to optimize farm profitability. PMID:23257242

  20. Fast and Accurate Radiative Transfer Calculations Using Principal Component Analysis for (Exo-)Planetary Retrieval Models

    NASA Astrophysics Data System (ADS)

    Kopparla, P.; Natraj, V.; Shia, R. L.; Spurr, R. J. D.; Crisp, D.; Yung, Y. L.

    2015-12-01

    Radiative transfer (RT) computations form the engine of atmospheric retrieval codes. However, full treatment of RT processes is computationally expensive, prompting usage of two-stream approximations in current exoplanetary atmospheric retrieval codes [Line et al., 2013]. Natraj et al. [2005, 2010] and Spurr and Natraj [2013] demonstrated the ability of a technique using principal component analysis (PCA) to speed up RT computations. In the PCA method for RT performance enhancement, empirical orthogonal functions are developed for binned sets of inherent optical properties that possess some redundancy; costly multiple-scattering RT calculations are only done for those few optical states corresponding to the most important principal components, and correction factors are applied to approximate radiation fields. Kopparla et al. [2015, in preparation] extended the PCA method to a broadband spectral region from the ultraviolet to the shortwave infrared (0.3-3 micron), accounting for major gas absorptions in this region. Here, we apply the PCA method to a some typical (exo-)planetary retrieval problems. Comparisons between the new model, called Universal Principal Component Analysis Radiative Transfer (UPCART) model, two-stream models and line-by-line RT models are performed, for spectral radiances, spectral fluxes and broadband fluxes. Each of these are calculated at the top of the atmosphere for several scenarios with varying aerosol types, extinction and scattering optical depth profiles, and stellar and viewing geometries. We demonstrate that very accurate radiance and flux estimates can be obtained, with better than 1% accuracy in all spectral regions and better than 0.1% in most cases, as compared to a numerically exact line-by-line RT model. The accuracy is enhanced when the results are convolved to typical instrument resolutions. The operational speed and accuracy of UPCART can be further improved by optimizing binning schemes and parallelizing the codes, work

  1. High Fidelity Non-Gravitational Force Models for Precise and Accurate Orbit Determination of TerraSAR-X

    NASA Astrophysics Data System (ADS)

    Hackel, Stefan; Montenbruck, Oliver; Steigenberger, -Peter; Eineder, Michael; Gisinger, Christoph

    Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The increasing demand for precise radar products relies on sophisticated validation methods, which require precise and accurate orbit products. Basically, the precise reconstruction of the satellite’s trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency receiver onboard the spacecraft. The Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for the gravitational and non-gravitational forces. Following a proper analysis of the orbit quality, systematics in the orbit products have been identified, which reflect deficits in the non-gravitational force models. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). Due to the dusk-dawn orbit configuration of TerraSAR-X, the satellite is almost constantly illuminated by the Sun. Therefore, the direct SRP has an effect on the lateral stability of the determined orbit. The indirect effect of the solar radiation principally contributes to the Earth Radiation Pressure (ERP). The resulting force depends on the sunlight, which is reflected by the illuminated Earth surface in the visible, and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed within the presentation. The presentation highlights the influence of non-gravitational force and satellite macro models on the orbit quality of TerraSAR-X.

  2. Conceptual dynamical models for turbulence.

    PubMed

    Majda, Andrew J; Lee, Yoonsang

    2014-05-01

    Understanding the complexity of anisotropic turbulent processes in engineering and environmental fluid flows is a formidable challenge with practical significance because energy often flows intermittently from the smaller scales to impact the largest scales in these flows. Conceptual dynamical models for anisotropic turbulence are introduced and developed here which, despite their simplicity, capture key features of vastly more complicated turbulent systems. These conceptual models involve a large-scale mean flow and turbulent fluctuations on a variety of spatial scales with energy-conserving wave-mean-flow interactions as well as stochastic forcing of the fluctuations. Numerical experiments with a six-dimensional conceptual dynamical model confirm that these models capture key statistical features of vastly more complex anisotropic turbulent systems in a qualitative fashion. These features include chaotic statistical behavior of the mean flow with a sub-Gaussian probability distribution function (pdf) for its fluctuations whereas the turbulent fluctuations have decreasing energy and correlation times at smaller scales, with nearly Gaussian pdfs for the large-scale fluctuations and fat-tailed non-Gaussian pdfs for the smaller-scale fluctuations. This last feature is a manifestation of intermittency of the small-scale fluctuations where turbulent modes with small variance have relatively frequent extreme events which directly impact the mean flow. The dynamical models introduced here potentially provide a useful test bed for algorithms for prediction, uncertainty quantification, and data assimilation for anisotropic turbulent systems. PMID:24753605

  3. Conceptual dynamical models for turbulence

    PubMed Central

    Majda, Andrew J.; Lee, Yoonsang

    2014-01-01

    Understanding the complexity of anisotropic turbulent processes in engineering and environmental fluid flows is a formidable challenge with practical significance because energy often flows intermittently from the smaller scales to impact the largest scales in these flows. Conceptual dynamical models for anisotropic turbulence are introduced and developed here which, despite their simplicity, capture key features of vastly more complicated turbulent systems. These conceptual models involve a large-scale mean flow and turbulent fluctuations on a variety of spatial scales with energy-conserving wave–mean-flow interactions as well as stochastic forcing of the fluctuations. Numerical experiments with a six-dimensional conceptual dynamical model confirm that these models capture key statistical features of vastly more complex anisotropic turbulent systems in a qualitative fashion. These features include chaotic statistical behavior of the mean flow with a sub-Gaussian probability distribution function (pdf) for its fluctuations whereas the turbulent fluctuations have decreasing energy and correlation times at smaller scales, with nearly Gaussian pdfs for the large-scale fluctuations and fat-tailed non-Gaussian pdfs for the smaller-scale fluctuations. This last feature is a manifestation of intermittency of the small-scale fluctuations where turbulent modes with small variance have relatively frequent extreme events which directly impact the mean flow. The dynamical models introduced here potentially provide a useful test bed for algorithms for prediction, uncertainty quantification, and data assimilation for anisotropic turbulent systems. PMID:24753605

  4. Modelling the mechanoreceptor's dynamic behaviour.

    PubMed

    Song, Zhuoyi; Banks, Robert W; Bewick, Guy S

    2015-08-01

    All sensory receptors adapt, i.e. they constantly adjust their sensitivity to external stimuli to match the current demands of the natural environment. Electrophysiological responses of sensory receptors from widely different modalities seem to exhibit common features related to adaptation, and these features can be used to examine the underlying sensory transduction mechanisms. Among the principal senses, mechanosensation remains the least understood at the cellular level. To gain greater insights into mechanosensory signalling, we investigated if mechanosensation displayed adaptive dynamics that could be explained by similar biophysical mechanisms in other sensory modalities. To do this, we adapted a fly photoreceptor model to describe the primary transduction process for a stretch-sensitive mechanoreceptor, taking into account the viscoelastic properties of the accessory muscle fibres and the biophysical properties of known mechanosensitive channels (MSCs). The model's output is in remarkable agreement with the electrical properties of a primary ending in an isolated decapsulated spindle; ramp-and-hold stretch evokes a characteristic pattern of potential change, consisting of a large dynamic depolarization during the ramp phase and a smaller static depolarization during the hold phase. The initial dynamic component is likely to be caused by a combination of the mechanical properties of the muscle fibres and a refractory state in the MSCs. Consistent with the literature, the current model predicts that the dynamic component is due to a rapid stress increase during the ramp. More novel predictions from the model are the mechanisms to explain the initial peak in the dynamic component. At the onset of the ramp, all MSCs are sensitive to external stimuli, but as they become refractory (inactivated), fewer MSCs are able to respond to the continuous stretch, causing a sharp decrease after the peak response. The same mechanism could contribute a faster component in the

  5. An Accurate In Vitro Model of the E. coli Envelope

    PubMed Central

    Clifton, Luke A.; Holt, Stephen A.; Hughes, Arwel V.; Daulton, Emma L.; Arunmanee, Wanatchaporn; Heinrich, Frank; Khalid, Syma; Jefferies, Damien; Charlton, Timothy R.; Webster, John R. P.; Kinane, Christian J.

    2015-01-01

    Abstract Gram‐negative bacteria are an increasingly serious source of antibiotic‐resistant infections, partly owing to their characteristic protective envelope. This complex, 20 nm thick barrier includes a highly impermeable, asymmetric bilayer outer membrane (OM), which plays a pivotal role in resisting antibacterial chemotherapy. Nevertheless, the OM molecular structure and its dynamics are poorly understood because the structure is difficult to recreate or study in vitro. The successful formation and characterization of a fully asymmetric model envelope using Langmuir–Blodgett and Langmuir–Schaefer methods is now reported. Neutron reflectivity and isotopic labeling confirmed the expected structure and asymmetry and showed that experiments with antibacterial proteins reproduced published in vivo behavior. By closely recreating natural OM behavior, this model provides a much needed robust system for antibiotic development. PMID:27346898

  6. An accurate in vitro model of the E. coli envelope.

    PubMed

    Clifton, Luke A; Holt, Stephen A; Hughes, Arwel V; Daulton, Emma L; Arunmanee, Wanatchaporn; Heinrich, Frank; Khalid, Syma; Jefferies, Damien; Charlton, Timothy R; Webster, John R P; Kinane, Christian J; Lakey, Jeremy H

    2015-10-01

    Gram-negative bacteria are an increasingly serious source of antibiotic-resistant infections, partly owing to their characteristic protective envelope. This complex, 20 nm thick barrier includes a highly impermeable, asymmetric bilayer outer membrane (OM), which plays a pivotal role in resisting antibacterial chemotherapy. Nevertheless, the OM molecular structure and its dynamics are poorly understood because the structure is difficult to recreate or study in vitro. The successful formation and characterization of a fully asymmetric model envelope using Langmuir-Blodgett and Langmuir-Schaefer methods is now reported. Neutron reflectivity and isotopic labeling confirmed the expected structure and asymmetry and showed that experiments with antibacterial proteins reproduced published in vivo behavior. By closely recreating natural OM behavior, this model provides a much needed robust system for antibiotic development. PMID:26331292

  7. An accurate two-phase approximate solution to the acute viral infection model

    SciTech Connect

    Perelson, Alan S

    2009-01-01

    During an acute viral infection, virus levels rise, reach a peak and then decline. Data and numerical solutions suggest the growth and decay phases are linear on a log scale. While viral dynamic models are typically nonlinear with analytical solutions difficult to obtain, the exponential nature of the solutions suggests approximations can be found. We derive a two-phase approximate solution to the target cell limited influenza model and illustrate the accuracy using data and previously established parameter values of six patients infected with influenza A. For one patient, the subsequent fall in virus concentration was not consistent with our predictions during the decay phase and an alternate approximation is derived. We find expressions for the rate and length of initial viral growth in terms of the parameters, the extent each parameter is involved in viral peaks, and the single parameter responsible for virus decay. We discuss applications of this analysis in antiviral treatments and investigating host and virus heterogeneities.

  8. Accurate modeling of cache replacement policies in a Data-Grid.

    SciTech Connect

    Otoo, Ekow J.; Shoshani, Arie

    2003-01-23

    Caching techniques have been used to improve the performance gap of storage hierarchies in computing systems. In data intensive applications that access large data files over wide area network environment, such as a data grid,caching mechanism can significantly improve the data access performance under appropriate workloads. In a data grid, it is envisioned that local disk storage resources retain or cache the data files being used by local application. Under a workload of shared access and high locality of reference, the performance of the caching techniques depends heavily on the replacement policies being used. A replacement policy effectively determines which set of objects must be evicted when space is needed. Unlike cache replacement policies in virtual memory paging or database buffering, developing an optimal replacement policy for data grids is complicated by the fact that the file objects being cached have varying sizes and varying transfer and processing costs that vary with time. We present an accurate model for evaluating various replacement policies and propose a new replacement algorithm referred to as ''Least Cost Beneficial based on K backward references (LCB-K).'' Using this modeling technique, we compare LCB-K with various replacement policies such as Least Frequently Used (LFU), Least Recently Used (LRU), Greedy DualSize (GDS), etc., using synthetic and actual workload of accesses to and from tertiary storage systems. The results obtained show that (LCB-K) and (GDS) are the most cost effective cache replacement policies for storage resource management in data grids.

  9. An Approach to More Accurate Model Systems for Purple Acid Phosphatases (PAPs).

    PubMed

    Bernhardt, Paul V; Bosch, Simone; Comba, Peter; Gahan, Lawrence R; Hanson, Graeme R; Mereacre, Valeriu; Noble, Christopher J; Powell, Annie K; Schenk, Gerhard; Wadepohl, Hubert

    2015-08-01

    The active site of mammalian purple acid phosphatases (PAPs) have a dinuclear iron site in two accessible oxidation states (Fe(III)2 and Fe(III)Fe(II)), and the heterovalent is the active form, involved in the regulation of phosphate and phosphorylated metabolite levels in a wide range of organisms. Therefore, two sites with different coordination geometries to stabilize the heterovalent active form and, in addition, with hydrogen bond donors to enable the fixation of the substrate and release of the product, are believed to be required for catalytically competent model systems. Two ligands and their dinuclear iron complexes have been studied in detail. The solid-state structures and properties, studied by X-ray crystallography, magnetism, and Mössbauer spectroscopy, and the solution structural and electronic properties, investigated by mass spectrometry, electronic, nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), and Mössbauer spectroscopies and electrochemistry, are discussed in detail in order to understand the structures and relative stabilities in solution. In particular, with one of the ligands, a heterovalent Fe(III)Fe(II) species has been produced by chemical oxidation of the Fe(II)2 precursor. The phosphatase reactivities of the complexes, in particular, also of the heterovalent complex, are reported. These studies include pH-dependent as well as substrate concentration dependent studies, leading to pH profiles, catalytic efficiencies and turnover numbers, and indicate that the heterovalent diiron complex discussed here is an accurate PAP model system. PMID:26196255

  10. ACCURATE UNIVERSAL MODELS FOR THE MASS ACCRETION HISTORIES AND CONCENTRATIONS OF DARK MATTER HALOS

    SciTech Connect

    Zhao, D. H.; Jing, Y. P.; Mo, H. J.; Boerner, G.

    2009-12-10

    A large amount of observations have constrained cosmological parameters and the initial density fluctuation spectrum to a very high accuracy. However, cosmological parameters change with time and the power index of the power spectrum dramatically varies with mass scale in the so-called concordance LAMBDACDM cosmology. Thus, any successful model for its structural evolution should work well simultaneously for various cosmological models and different power spectra. We use a large set of high-resolution N-body simulations of a variety of structure formation models (scale-free, standard CDM, open CDM, and LAMBDACDM) to study the mass accretion histories, the mass and redshift dependence of concentrations, and the concentration evolution histories of dark matter halos. We find that there is significant disagreement between the much-used empirical models in the literature and our simulations. Based on our simulation results, we find that the mass accretion rate of a halo is tightly correlated with a simple function of its mass, the redshift, parameters of the cosmology, and of the initial density fluctuation spectrum, which correctly disentangles the effects of all these factors and halo environments. We also find that the concentration of a halo is strongly correlated with the universe age when its progenitor on the mass accretion history first reaches 4% of its current mass. According to these correlations, we develop new empirical models for both the mass accretion histories and the concentration evolution histories of dark matter halos, and the latter can also be used to predict the mass and redshift dependence of halo concentrations. These models are accurate and universal: the same set of model parameters works well for different cosmological models and for halos of different masses at different redshifts, and in the LAMBDACDM case the model predictions match the simulation results very well even though halo mass is traced to about 0.0005 times the final mass

  11. In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation

    SciTech Connect

    Gray, Alan; Harlen, Oliver G.; Harris, Sarah A.; Khalid, Syma; Leung, Yuk Ming; Lonsdale, Richard; Mulholland, Adrian J.; Pearson, Arwen R.; Read, Daniel J.; Richardson, Robin A.

    2015-01-01

    The current computational techniques available for biomolecular simulation are described, and the successes and limitations of each with reference to the experimental biophysical methods that they complement are presented. Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.

  12. An accurate locally active memristor model for S-type negative differential resistance in NbOx

    NASA Astrophysics Data System (ADS)

    Gibson, Gary A.; Musunuru, Srinitya; Zhang, Jiaming; Vandenberghe, Ken; Lee, James; Hsieh, Cheng-Chih; Jackson, Warren; Jeon, Yoocharn; Henze, Dick; Li, Zhiyong; Stanley Williams, R.

    2016-01-01

    A number of important commercial applications would benefit from the introduction of easily manufactured devices that exhibit current-controlled, or "S-type," negative differential resistance (NDR). A leading example is emerging non-volatile memory based on crossbar array architectures. Due to the inherently linear current vs. voltage characteristics of candidate non-volatile memristor memory elements, individual memory cells in these crossbar arrays can be addressed only if a highly non-linear circuit element, termed a "selector," is incorporated in the cell. Selectors based on a layer of niobium oxide sandwiched between two electrodes have been investigated by a number of groups because the NDR they exhibit provides a promisingly large non-linearity. We have developed a highly accurate compact dynamical model for their electrical conduction that shows that the NDR in these devices results from a thermal feedback mechanism. A series of electrothermal measurements and numerical simulations corroborate this model. These results reveal that the leakage currents can be minimized by thermally isolating the selector or by incorporating materials with larger activation energies for electron motion.

  13. On whole Abelian model dynamics

    SciTech Connect

    Chauca, J.; Doria, R.

    2012-09-24

    Physics challenge is to determine the objects dynamics. However, there are two ways for deciphering the part. The first one is to search for the ultimate constituents; the second one is to understand its behaviour in whole terms. Therefore, the parts can be defined either from elementary constituents or as whole functions. Historically, science has been moving through the first aspect, however, quarks confinement and complexity are interrupting this usual approach. These relevant facts are supporting for a systemic vision be introduced. Our effort here is to study on the whole meaning through gauge theory. Consider a systemic dynamics oriented through the U(1) - systemic gauge parameter which function is to collect a fields set {l_brace}A{sub {mu}I}{r_brace}. Derive the corresponding whole gauge invariant Lagrangian, equations of motion, Bianchi identities, Noether relationships, charges and Ward-Takahashi equations. Whole Lorentz force and BRST symmetry are also studied. These expressions bring new interpretations further than the usual abelian model. They are generating a systemic system governed by 2N+ 10 classical equations plus Ward-Takahashi identities. A whole dynamics based on the notions of directive and circumstance is producing a set determinism where the parts dynamics are inserted in the whole evolution. A dynamics based on state, collective and individual equations with a systemic interdependence.

  14. Numerical Computation of a Continuous-thrust State Transition Matrix Incorporating Accurate Hardware and Ephemeris Models

    NASA Technical Reports Server (NTRS)

    Ellison, Donald; Conway, Bruce; Englander, Jacob

    2015-01-01

    A significant body of work exists showing that providing a nonlinear programming (NLP) solver with expressions for the problem constraint gradient substantially increases the speed of program execution and can also improve the robustness of convergence, especially for local optimizers. Calculation of these derivatives is often accomplished through the computation of spacecraft's state transition matrix (STM). If the two-body gravitational model is employed as is often done in the context of preliminary design, closed form expressions for these derivatives may be provided. If a high fidelity dynamics model, that might include perturbing forces such as the gravitational effect from multiple third bodies and solar radiation pressure is used then these STM's must be computed numerically. We present a method for the power hardward model and a full ephemeris model. An adaptive-step embedded eight order Dormand-Prince numerical integrator is discussed and a method for the computation of the time of flight derivatives in this framework is presented. The use of these numerically calculated derivatieves offer a substantial improvement over finite differencing in the context of a global optimizer. Specifically the inclusion of these STM's into the low thrust missiondesign tool chain in use at NASA Goddard Spaceflight Center allows for an increased preliminary mission design cadence.

  15. Developing an Accurate CFD Based Gust Model for the Truss Braced Wing Aircraft

    NASA Technical Reports Server (NTRS)

    Bartels, Robert E.

    2013-01-01

    The increased flexibility of long endurance aircraft having high aspect ratio wings necessitates attention to gust response and perhaps the incorporation of gust load alleviation. The design of civil transport aircraft with a strut or truss-braced high aspect ratio wing furthermore requires gust response analysis in the transonic cruise range. This requirement motivates the use of high fidelity nonlinear computational fluid dynamics (CFD) for gust response analysis. This paper presents the development of a CFD based gust model for the truss braced wing aircraft. A sharp-edged gust provides the gust system identification. The result of the system identification is several thousand time steps of instantaneous pressure coefficients over the entire vehicle. This data is filtered and downsampled to provide the snapshot data set from which a reduced order model is developed. A stochastic singular value decomposition algorithm is used to obtain a proper orthogonal decomposition (POD). The POD model is combined with a convolution integral to predict the time varying pressure coefficient distribution due to a novel gust profile. Finally the unsteady surface pressure response of the truss braced wing vehicle to a one-minus-cosine gust, simulated using the reduced order model, is compared with the full CFD.

  16. Stirling Engine Dynamic System Modeling

    NASA Technical Reports Server (NTRS)

    Nakis, Christopher G.

    2004-01-01

    The Thermo-Mechanical systems branch at the Glenn Research Center focuses a large amount time on Stirling engines. These engines will be used on missions where solar power is inefficient, especially in deep space. I work with Tim Regan and Ed Lewandowski who are currently developing and validating a mathematical model for the Stirling engines. This model incorporates all aspects of the system including, mechanical, electrical and thermodynamic components. Modeling is done through Simplorer, a program capable of running simulations of the model. Once created and then proven to be accurate, a model is used for developing new ideas for engine design. My largest specific project involves varying key parameters in the model and quantifying the results. This can all be done relatively trouble-free with the help of Simplorer. Once the model is complete, Simplorer will do all the necessary calculations. The more complicated part of this project is determining which parameters to vary. Finding key parameters depends on the potential for a value to be independently altered in the design. For example, a change in one dimension may lead to a proportional change to the rest of the model, and no real progress is made. Also, the ability for a changed value to have a substantial impact on the outputs of the system is important. Results will be condensed into graphs and tables with the purpose of better communication and understanding of the data. With the changing of these parameters, a more optimal design can be created without having to purchase or build any models. Also, hours and hours of results can be simulated in minutes. In the long run, using mathematical models can save time and money. Along with this project, I have many other smaller assignments throughout the summer. My main goal is to assist in the processes of model development, validation and testing.

  17. An accurate parameterization of the radiative properties of water clouds suitable for use in climate models

    SciTech Connect

    Hu, Y.X.; Stamnes, K. )

    1993-04-01

    A new parameterization of the radiative Properties of water clouds is presented. Cloud optical properties for valent radius throughout the solar and both solar and terrestrial spectra and for cloud equivalent radii in the range 2.5-60 [mu]m are calculated from Mie theory. It is found that cloud optical properties depend mainly on equivalent radius throughout the solar and terrestrial spectrum and are insensitive to the details of the droplet size distribution, such as shape, skewness, width, and modality (single or bimodal). This suggests that in cloud models, aimed at predicting the evolution of cloud microphysics with climate change, it is sufficient to determine the third and the second moments of the size distribution (the ratio of which determines the equivalent radius). It also implies that measurements of the cloud liquid water content and the extinction coefficient are sufficient to determine cloud optical properties experimentally (i.e., measuring the complete droplet size distribution is not required). Based on the detailed calculations, the optical properties are parameterized as a function of cloud liquid water path and equivalent cloud droplet radius by using a nonlinear least-square fitting. The parameterization is performed separately for the range of radii 2.5-12 [mu]m, 12-30,[mu]m, and 30-60 [mu]m. Cloud heating and cooling rates are computed from this parameterization by using a comprehensive radiation model. Comparison with similar results obtained from exact Mie scattering calculations shows that this parameterization yields very accurate results and that it is several thousand times faster. This parameterization separates the dependence of cloud optical properties on droplet size and liquid water content, and is suitable for inclusion into climate models. 22 refs., 7 figs., 6 tabs.

  18. Numerical modeling of bubble dynamics in magmas

    NASA Astrophysics Data System (ADS)

    Huber, Christian; Su, Yanqing; Parmigiani, Andrea

    2014-05-01

    Understanding the complex non-linear physics that governs volcanic eruptions is contingent on our ability to characterize the dynamics of bubbles and its effect on the ascending magma. The exsolution and migration of bubbles has also a great impact on the heat and mass transport in and out of magma bodies stored at shallow depths in the crust. Multiphase systems like magmas are by definition heterogeneous at small scales. Although mixture theory or homogenization methods are convenient to represent multiphase systems as a homogeneous equivalent media, these approaches do not inform us on possible feedbacks at the pore-scale and can be significantly misleading. In this presentation, we discuss the development and application of bubble-scale multiphase flow modeling to address the following questions : How do bubbles impact heat and mass transport in magma chambers ? How efficient are chemical exchanges between the melt and bubbles during magma decompression? What is the role of hydrodynamic interactions on the deformation of bubbles while the magma is sheared? Addressing these questions requires powerful numerical methods that accurately model the balance between viscous, capillary and pressure stresses. We discuss how these bubble-scale models can provide important constraints on the dynamics of magmas stored at shallow depth or ascending to the surface during an eruption.

  19. Evolution models with extremal dynamics.

    PubMed

    Kärenlampi, Petri P

    2016-08-01

    The random-neighbor version of the Bak-Sneppen biological evolution model is reproduced, along with an analogous model of random replicators, the latter eventually experiencing topology changes. In the absence of topology changes, both types of models self-organize to a critical state. Species extinctions in the replicator system degenerates the self-organization to a random walk, as does vanishing of species interaction for the BS-model. A replicator model with speciation is introduced, experiencing dramatic topology changes. It produces a variety of features, but self-organizes to a possibly critical state only in a few special cases. Speciation-extinction dynamics interfering with self-organization, biological macroevolution probably is not a self-organized critical system. PMID:27626090

  20. Three-dimensional dynamic contrast-enhanced MRI for the accurate, extensive quantification of microvascular permeability in atherosclerotic plaques.

    PubMed

    Calcagno, Claudia; Lobatto, Mark E; Dyvorne, Hadrien; Robson, Philip M; Millon, Antoine; Senders, Max L; Lairez, Olivier; Ramachandran, Sarayu; Coolen, Bram F; Black, Alexandra; Mulder, Willem J M; Fayad, Zahi A

    2015-10-01

    Atherosclerotic plaques that cause stroke and myocardial infarction are characterized by increased microvascular permeability and inflammation. Dynamic contrast-enhanced MRI (DCE-MRI) has been proposed as a method to quantify vessel wall microvascular permeability in vivo. Until now, most DCE-MRI studies of atherosclerosis have been limited to two-dimensional (2D) multi-slice imaging. Although providing the high spatial resolution required to image the arterial vessel wall, these approaches do not allow the quantification of plaque permeability with extensive anatomical coverage, an essential feature when imaging heterogeneous diseases, such as atherosclerosis. To our knowledge, we present the first systematic evaluation of three-dimensional (3D), high-resolution, DCE-MRI for the extensive quantification of plaque permeability along an entire vascular bed, with validation in atherosclerotic rabbits. We compare two acquisitions: 3D turbo field echo (TFE) with motion-sensitized-driven equilibrium (MSDE) preparation and 3D turbo spin echo (TSE). We find 3D TFE DCE-MRI to be superior to 3D TSE DCE-MRI in terms of temporal stability metrics. Both sequences show good intra- and inter-observer reliability, and significant correlation with ex vivo permeability measurements by Evans Blue near-infrared fluorescence (NIRF). In addition, we explore the feasibility of using compressed sensing to accelerate 3D DCE-MRI of atherosclerosis, to improve its temporal resolution and therefore the accuracy of permeability quantification. Using retrospective under-sampling and reconstructions, we show that compressed sensing alone may allow the acceleration of 3D DCE-MRI by up to four-fold. We anticipate that the development of high-spatial-resolution 3D DCE-MRI with prospective compressed sensing acceleration may allow for the more accurate and extensive quantification of atherosclerotic plaque permeability along an entire vascular bed. We foresee that this approach may allow for

  1. Dynamical model of brushite precipitation

    NASA Astrophysics Data System (ADS)

    Oliveira, Cristina; Georgieva, Petia; Rocha, Fernando; Ferreira, António; Feyo de Azevedo, Sebastião

    2007-07-01

    The objectives of this work are twofold. From academic point of view the aim is to build a dynamical macro model to fit the material balance and explain the main kinetic mechanisms that govern the transformation of the hydroxyapatite (HAP) into brushite and the growth of brushite, based on laboratory experiments and collected database. From practical point of view, the aim is to design a reliable process simulator that can be easily imbedded in industrial software for model driven monitoring, optimization and control purposes. Based upon a databank of laboratory measurements of the calcium concentration in solution (on-line) and the particle size distribution (off-line) a reliable dynamical model of the dual nature of brushite particle formation for a range of initial concentrations of the reagents was derived as a system of ordinary differential equations of time. The performance of the model is tested with respect to the predicted evolution of mass of calcium in solution and the average (in mass) particle size along time. Results obtained demonstrate a good agreement between the model time trajectories and the available experimental data for a number of different initial concentrations of reagents.

  2. Precise and accurate assessment of uncertainties in model parameters from stellar interferometry. Application to stellar diameters

    NASA Astrophysics Data System (ADS)

    Lachaume, Regis; Rabus, Markus; Jordan, Andres

    2015-08-01

    In stellar interferometry, the assumption that the observables can be seen as Gaussian, independent variables is the norm. In particular, neither the optical interferometry FITS (OIFITS) format nor the most popular fitting software in the field, LITpro, offer means to specify a covariance matrix or non-Gaussian uncertainties. Interferometric observables are correlated by construct, though. Also, the calibration by an instrumental transfer function ensures that the resulting observables are not Gaussian, even if uncalibrated ones happened to be so.While analytic frameworks have been published in the past, they are cumbersome and there is no generic implementation available. We propose here a relatively simple way of dealing with correlated errors without the need to extend the OIFITS specification or making some Gaussian assumptions. By repeatedly picking at random which interferograms, which calibrator stars, and which are the errors on their diameters, and performing the data processing on the bootstrapped data, we derive a sampling of p(O), the multivariate probability density function (PDF) of the observables O. The results can be stored in a normal OIFITS file. Then, given a model m with parameters P predicting observables O = m(P), we can estimate the PDF of the model parameters f(P) = p(m(P)) by using a density estimation of the observables' PDF p.With observations repeated over different baselines, on nights several days apart, and with a significant set of calibrators systematic errors are de facto taken into account. We apply the technique to a precise and accurate assessment of stellar diameters obtained at the Very Large Telescope Interferometer with PIONIER.

  3. Stable, accurate and efficient computation of normal modes for horizontal stratified models

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Chen, Xiaofei

    2016-08-01

    We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of `family of secular functions' that we herein call `adaptive mode observers' is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of `turning point', our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.

  4. Stable, accurate and efficient computation of normal modes for horizontal stratified models

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Chen, Xiaofei

    2016-06-01

    We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of "family of secular functions" that we herein call "adaptive mode observers", is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of "turning point", our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.

  5. Towards more accurate wind and solar power prediction by improving NWP model physics

    NASA Astrophysics Data System (ADS)

    Steiner, Andrea; Köhler, Carmen; von Schumann, Jonas; Ritter, Bodo

    2014-05-01

    nighttime to well mixed conditions during the day presents a big challenge to NWP models. Fast decrease and successive increase in hub-height wind speed after sunrise, and the formation of nocturnal low level jets will be discussed. For PV, the life cycle of low stratus clouds and fog is crucial. Capturing these processes correctly depends on the accurate simulation of diffusion or vertical momentum transport and the interaction with other atmospheric and soil processes within the numerical weather model. Results from Single Column Model simulations and 3d case studies will be presented. Emphasis is placed on wind forecasts; however, some references to highlights concerning the PV-developments will also be given. *) ORKA: Optimierung von Ensembleprognosen regenerativer Einspeisung für den Kürzestfristbereich am Anwendungsbeispiel der Netzsicherheitsrechnungen **) EWeLiNE: Erstellung innovativer Wetter- und Leistungsprognosemodelle für die Netzintegration wetterabhängiger Energieträger, www.projekt-eweline.de

  6. Towards a Dynamic DES model

    NASA Astrophysics Data System (ADS)

    Subbareddy, Pramod; Candler, Graham

    2009-11-01

    Hybrid RANS/LES methods are being increasingly used for turbulent flow simulations in complex geometries. Spalart's detached eddy simulation (DES) model is one of the more popular ones. We are interested in examining the behavior of the Spalart-Allmaras (S-A) Detached Eddy Simulation (DES) model in its ``LES mode.'' The role of the near-wall functions present in the equations is analyzed and an explicit analogy between the S-A and a one-equation LES model based on the sub-grid kinetic energy is presented. A dynamic version of the S-A DES model is proposed based on this connection. Validation studies and results from DES and LES applications will be presented and the effect of the proposed modification will be discussed.

  7. Accurate characterization of the stellar and orbital parameters of the exoplanetary system WASP-33 b from orbital dynamics

    NASA Astrophysics Data System (ADS)

    Iorio, L.

    2016-01-01

    By using the most recently published Doppler tomography measurements and accurate theoretical modelling of the oblateness-driven orbital precessions, we tightly constrain some of the physical and orbital parameters of the planetary system hosted by the fast rotating star WASP-33. In particular, the measurements of the orbital inclination ip to the plane of the sky and of the sky-projected spin-orbit misalignment λ at two epochs about six years apart allowed for the determination of the longitude of the ascending node Ω and of the orbital inclination I to the apparent equatorial plane at the same epochs. As a consequence, average rates of change dot{Ω }_exp, dot{I}_exp of this two orbital elements, accurate to a ≈10-2 deg yr-1 level, were calculated as well. By comparing them to general theoretical expressions dot{Ω }_{J_2}, dot{I}_{J_2} for their precessions induced by an oblate star whose symmetry axis is arbitrarily oriented, we were able to determine the angle i⋆ between the line of sight the star's spin {S}^{star } and its first even zonal harmonic J_2^{star } obtaining i^{star } = {142}^{+10}_{-11} deg, J_2^{star } = 2.1^{+0.8}_{-0.5}times; 10^{-4}. As a by-product, the angle between {S}^{star } and the orbital angular momentum L is as large as about ψ ≈ 100 ° psi; ^{2008} = 99^{+5}_{-4} deg, ψ ^{{2014}} = 103^{+5}_{-4} deg and changes at a rate dot{ψ }= 0.{7}^{+1.5}_{-1.6} deg {yr}^{-1}. The predicted general relativistic Lense-Thirring precessions, of the order of ≈10-3deg yr-1, are, at present, about one order of magnitude below the measurability threshold.

  8. Toward accurate tooth segmentation from computed tomography images using a hybrid level set model

    SciTech Connect

    Gan, Yangzhou; Zhao, Qunfei; Xia, Zeyang E-mail: jing.xiong@siat.ac.cn; Hu, Ying; Xiong, Jing E-mail: jing.xiong@siat.ac.cn; Zhang, Jianwei

    2015-01-15

    Purpose: A three-dimensional (3D) model of the teeth provides important information for orthodontic diagnosis and treatment planning. Tooth segmentation is an essential step in generating the 3D digital model from computed tomography (CT) images. The aim of this study is to develop an accurate and efficient tooth segmentation method from CT images. Methods: The 3D dental CT volumetric images are segmented slice by slice in a two-dimensional (2D) transverse plane. The 2D segmentation is composed of a manual initialization step and an automatic slice by slice segmentation step. In the manual initialization step, the user manually picks a starting slice and selects a seed point for each tooth in this slice. In the automatic slice segmentation step, a developed hybrid level set model is applied to segment tooth contours from each slice. Tooth contour propagation strategy is employed to initialize the level set function automatically. Cone beam CT (CBCT) images of two subjects were used to tune the parameters. Images of 16 additional subjects were used to validate the performance of the method. Volume overlap metrics and surface distance metrics were adopted to assess the segmentation accuracy quantitatively. The volume overlap metrics were volume difference (VD, mm{sup 3}) and Dice similarity coefficient (DSC, %). The surface distance metrics were average symmetric surface distance (ASSD, mm), RMS (root mean square) symmetric surface distance (RMSSSD, mm), and maximum symmetric surface distance (MSSD, mm). Computation time was recorded to assess the efficiency. The performance of the proposed method has been compared with two state-of-the-art methods. Results: For the tested CBCT images, the VD, DSC, ASSD, RMSSSD, and MSSD for the incisor were 38.16 ± 12.94 mm{sup 3}, 88.82 ± 2.14%, 0.29 ± 0.03 mm, 0.32 ± 0.08 mm, and 1.25 ± 0.58 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the canine were 49.12 ± 9.33 mm{sup 3}, 91.57 ± 0.82%, 0.27 ± 0.02 mm, 0

  9. A new mathematical model for assessment of memorization dynamics.

    PubMed

    Stepanov, Igor I; Abramson, Charles I

    2005-11-01

    A new memory model is proposed based on regression analysis and exponential- shaped learning curves. The efficacy of the model is tested with several types of experiments including food aversion in snails, maze learning in rats and memory tests for adults and children. The model is also tested on drug abusers and alcoholics. The results of goodness of fit tests indicate that our model can accurately be used to predict the memory dynamics of diverse experiments and populations. The model can also be used to predict both group and individual performance. The application of the model to detect memory impairment is discussed, as are limitations. PMID:16255383

  10. Modelling of dynamic experiments in MCNP5 environment.

    PubMed

    Mosorov, Volodymyr; Zych, Marcin; Hanus, Robert; Petryka, Leszek

    2016-06-01

    The design of radiation measurement systems includes a modelling phase which ascertains the best 3D geometry for a projected gauge. To simulate measured counts by a detector, the widely-used rigorous phenomenological model is used. However, this model does not consider possible source or/and detector movement during a measurement interval. Therefore, the phenomenological model has been successfully modified in order to consider such a displacement during the time sampling interval in dynamic experiments. To validate the proposed model, a simple radiation system was accurately implemented in the MCNP5 code. The experiments confirmed the accuracy of the proposed model. PMID:27058321

  11. Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    Sangiovanni, D. G.; Hellman, O.; Alling, B.; Abrikosov, I. A.

    2016-03-01

    We revisit the color-diffusion algorithm [Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012), 10.1103/PhysRevLett.108.095901] in non equilibrium ab initio molecular dynamics (NE-AIMD) and propose a simple efficient approach for the estimation of monovacancy jump rates in crystalline solids at temperatures well below melting. Color-diffusion applied to monovacancy migration entails that one lattice atom (colored atom) is accelerated toward the neighboring defect site by an external constant force F. Considering bcc molybdenum between 1000 and 2800 K as a model system, NE-AIMD results show that the colored-atom jump rate kNE increases exponentially with the force intensity F , up to F values far beyond the linear-fitting regime employed previously. Using a simple model, we derive an analytical expression which reproduces the observed kNE(F ) dependence on F . Equilibrium rates extrapolated by NE-AIMD results are in excellent agreement with those of unconstrained dynamics. The gain in computational efficiency achieved with our approach increases rapidly with decreasing temperatures and reaches a factor of 4 orders of magnitude at the lowest temperature considered in the present study.

  12. Modeling habitat dynamics accounting for possible misclassification

    USGS Publications Warehouse

    Veran, Sophie; Kleiner, Kevin J.; Choquet, Remi; Collazo, Jaime; Nichols, James D.

    2012-01-01

    Land cover data are widely used in ecology as land cover change is a major component of changes affecting ecological systems. Landscape change estimates are characterized by classification errors. Researchers have used error matrices to adjust estimates of areal extent, but estimation of land cover change is more difficult and more challenging, with error in classification being confused with change. We modeled land cover dynamics for a discrete set of habitat states. The approach accounts for state uncertainty to produce unbiased estimates of habitat transition probabilities using ground information to inform error rates. We consider the case when true and observed habitat states are available for the same geographic unit (pixel) and when true and observed states are obtained at one level of resolution, but transition probabilities estimated at a different level of resolution (aggregations of pixels). Simulation results showed a strong bias when estimating transition probabilities if misclassification was not accounted for. Scaling-up does not necessarily decrease the bias and can even increase it. Analyses of land cover data in the Southeast region of the USA showed that land change patterns appeared distorted if misclassification was not accounted for: rate of habitat turnover was artificially increased and habitat composition appeared more homogeneous. Not properly accounting for land cover misclassification can produce misleading inferences about habitat state and dynamics and also misleading predictions about species distributions based on habitat. Our models that explicitly account for state uncertainty should be useful in obtaining more accurate inferences about change from data that include errors.

  13. Towards accurate kinetic modeling of prompt NO formation in hydrocarbon flames via the NCN pathway

    SciTech Connect

    Sutton, Jeffrey A.; Fleming, James W.

    2008-08-15

    A basic kinetic mechanism that can predict the appropriate prompt-NO precursor NCN, as shown by experiment, with relative accuracy while still producing postflame NO results that can be calculated as accurately as or more accurately than through the former HCN pathway is presented for the first time. The basic NCN submechanism should be a starting point for future NCN kinetic and prompt NO formation refinement.

  14. Modeling Wildfire Incident Complexity Dynamics

    PubMed Central

    Thompson, Matthew P.

    2013-01-01

    Wildfire management in the United States and elsewhere is challenged by substantial uncertainty regarding the location and timing of fire events, the socioeconomic and ecological consequences of these events, and the costs of suppression. Escalating U.S. Forest Service suppression expenditures is of particular concern at a time of fiscal austerity as swelling fire management budgets lead to decreases for non-fire programs, and as the likelihood of disruptive within-season borrowing potentially increases. Thus there is a strong interest in better understanding factors influencing suppression decisions and in turn their influence on suppression costs. As a step in that direction, this paper presents a probabilistic analysis of geographic and temporal variation in incident management team response to wildfires. The specific focus is incident complexity dynamics through time for fires managed by the U.S. Forest Service. The modeling framework is based on the recognition that large wildfire management entails recurrent decisions across time in response to changing conditions, which can be represented as a stochastic dynamic system. Daily incident complexity dynamics are modeled according to a first-order Markov chain, with containment represented as an absorbing state. A statistically significant difference in complexity dynamics between Forest Service Regions is demonstrated. Incident complexity probability transition matrices and expected times until containment are presented at national and regional levels. Results of this analysis can help improve understanding of geographic variation in incident management and associated cost structures, and can be incorporated into future analyses examining the economic efficiency of wildfire management. PMID:23691014

  15. Quantum dynamics of two quantum dots coupled through localized plasmons: An intuitive and accurate quantum optics approach using quasinormal modes

    NASA Astrophysics Data System (ADS)

    Ge, Rong-Chun; Hughes, Stephen

    2015-11-01

    We study the quantum dynamics of two quantum dots (QDs) or artificial atoms coupled through the fundamental localized plasmon of a gold nanorod resonator. We derive an intuitive and efficient time-local master equation, in which the effect of the metal nanorod is taken into consideration self-consistently using a quasinormal mode (QNM) expansion technique of the photon Green function. Our efficient QNM technique offers an alternative and more powerful approach over the standard Jaynes-Cummings model, where the radiative decay, nonradiative decay, and spectral reshaping effect of the electromagnetic environment is rigorously included in a clear and transparent way. We also show how one can use our approach to compliment the approximate Jaynes-Cummings model in certain spatial regimes where it is deemed to be valid. We then present a study of the quantum dynamics and photoluminescence spectra of the two plasmon-coupled QDs. We first explore the non-Markovian regime, which is found to be important only on the ultrashort time scale of the plasmon mode which is about 40 fs. For the field free evolution case of excited QDs near the nanorod, we demonstrate how spatially separated QDs can be effectively coupled through the plasmon resonance and we show how frequencies away from the plasmon resonance can be more effective for coherently coupling the QDs. Despite the strong inherent dissipation of gold nanoresonators, we show that qubit entanglements as large as 0.7 can be achieved from an initially separate state, which has been limited to less than 0.5 in previous work for weakly coupled reservoirs. We also study the superradiance and subradiance decay dynamics of the QD pair. Finally, we investigate the rich quantum dynamics of QDs that are incoherently pumped, and study the polarization dependent behavior of the emitted photoluminescence spectrum where a double-resonance structure is observed due to the strong photon exchange interactions. Our general quantum plasmonics

  16. Consequence modeling using the fire dynamics simulator.

    PubMed

    Ryder, Noah L; Sutula, Jason A; Schemel, Christopher F; Hamer, Andrew J; Van Brunt, Vincent

    2004-11-11

    The use of Computational Fluid Dynamics (CFD) and in particular Large Eddy Simulation (LES) codes to model fires provides an efficient tool for the prediction of large-scale effects that include plume characteristics, combustion product dispersion, and heat effects to adjacent objects. This paper illustrates the strengths of the Fire Dynamics Simulator (FDS), an LES code developed by the National Institute of Standards and Technology (NIST), through several small and large-scale validation runs and process safety applications. The paper presents two fire experiments--a small room fire and a large (15 m diameter) pool fire. The model results are compared to experimental data and demonstrate good agreement between the models and data. The validation work is then extended to demonstrate applicability to process safety concerns by detailing a model of a tank farm fire and a model of the ignition of a gaseous fuel in a confined space. In this simulation, a room was filled with propane, given time to disperse, and was then ignited. The model yields accurate results of the dispersion of the gas throughout the space. This information can be used to determine flammability and explosive limits in a space and can be used in subsequent models to determine the pressure and temperature waves that would result from an explosion. The model dispersion results were compared to an experiment performed by Factory Mutual. Using the above examples, this paper will demonstrate that FDS is ideally suited to build realistic models of process geometries in which large scale explosion and fire failure risks can be evaluated with several distinct advantages over more traditional CFD codes. Namely transient solutions to fire and explosion growth can be produced with less sophisticated hardware (lower cost) than needed for traditional CFD codes (PC type computer verses UNIX workstation) and can be solved for longer time histories (on the order of hundreds of seconds of computed time) with

  17. Data modeling of network dynamics

    NASA Astrophysics Data System (ADS)

    Jaenisch, Holger M.; Handley, James W.; Faucheux, Jeffery P.; Harris, Brad

    2004-01-01

    This paper highlights Data Modeling theory and its use for text data mining as a graphical network search engine. Data Modeling is then used to create a real-time filter capable of monitoring network traffic down to the port level for unusual dynamics and changes in business as usual. This is accomplished in an unsupervised fashion without a priori knowledge of abnormal characteristics. Two novel methods for converting streaming binary data into a form amenable to graphics based search and change detection are introduced. These techniques are then successfully applied to 1999 KDD Cup network attack data log-on sessions to demonstrate that Data Modeling can detect attacks without prior training on any form of attack behavior. Finally, two new methods for data encryption using these ideas are proposed.

  18. Opinion dynamics model with weighted influence: Exit probability and dynamics

    NASA Astrophysics Data System (ADS)

    Biswas, Soham; Sinha, Suman; Sen, Parongama

    2013-08-01

    We introduce a stochastic model of binary opinion dynamics in which the opinions are determined by the size of the neighboring domains. The exit probability here shows a step function behavior, indicating the existence of a separatrix distinguishing two different regions of basin of attraction. This behavior, in one dimension, is in contrast to other well known opinion dynamics models where no such behavior has been observed so far. The coarsening study of the model also yields novel exponent values. A lower value of persistence exponent is obtained in the present model, which involves stochastic dynamics, when compared to that in a similar type of model with deterministic dynamics. This apparently counterintuitive result is justified using further analysis. Based on these results, it is concluded that the proposed model belongs to a unique dynamical class.

  19. COLD-SAT Dynamic Model Computer Code

    NASA Technical Reports Server (NTRS)

    Bollenbacher, G.; Adams, N. S.

    1995-01-01

    COLD-SAT Dynamic Model (CSDM) computer code implements six-degree-of-freedom, rigid-body mathematical model for simulation of spacecraft in orbit around Earth. Investigates flow dynamics and thermodynamics of subcritical cryogenic fluids in microgravity. Consists of three parts: translation model, rotation model, and slosh model. Written in FORTRAN 77.

  20. Dynamics of the standard model

    SciTech Connect

    Donoghue, J.F.; Golowich, E.; Holstein, B.R.

    1992-01-01

    Given the remarkable successes of the standard model, it is appropriate that books in the field no longer dwell on the development of our current understanding of high-energy physics but rather present the world as we now know it. Dynamics of the Standard Model by Donoghue, Golowich, and Holstein takes just this approach. Instead of showing the confusion of the 60s and 70s, the authors present the enlightenment of the 80s. They start by describing the basic features and structure of the standard model and then concentrate on the techniques whereby the model can be applied to the physical world, connecting the theory to the experimental results that are the source of its success. Because they do not dwell on ancient (pre-1980) history, the authors of this book are able to go into much more depth in describing how the model can be tied to experiment, and much of the information presented has been accessible previously only in journal articles in a highly technical form. Though all of the authors are card-carrying theorists they go out of their way to stress applications and phenomenology and to show the reader how real-life calculations of use to experimentalists are done and can be applied to physical situations: what assumptions are made in doing them and how well they work. This is of great value both to the experimentalist seeking a deeper understanding of how the standard model can be connected to data and to the theorist wanting to see how detailed the phenomenological predictions of the standard model are and how well the model works. Furthermore, the authors constantly go beyond the lowest-order predictions of the standard model to discuss the corrections to it, as well as higher-order processes, some of which are now experimentally accessible and others of which will take well into the decade to uncover.

  1. Accurate Estimation of Protein Folding and Unfolding Times: Beyond Markov State Models.

    PubMed

    Suárez, Ernesto; Adelman, Joshua L; Zuckerman, Daniel M

    2016-08-01

    Because standard molecular dynamics (MD) simulations are unable to access time scales of interest in complex biomolecular systems, it is common to "stitch together" information from multiple shorter trajectories using approximate Markov state model (MSM) analysis. However, MSMs may require significant tuning and can yield biased results. Here, by analyzing some of the longest protein MD data sets available (>100 μs per protein), we show that estimators constructed based on exact non-Markovian (NM) principles can yield significantly improved mean first-passage times (MFPTs) for protein folding and unfolding. In some cases, MSM bias of more than an order of magnitude can be corrected when identical trajectory data are reanalyzed by non-Markovian approaches. The NM analysis includes "history" information, higher order time correlations compared to MSMs, that is available in every MD trajectory. The NM strategy is insensitive to fine details of the states used and works well when a fine time-discretization (i.e., small "lag time") is used. PMID:27340835

  2. A Smoluchowski model of crystallization dynamics of small colloidal clusters.

    PubMed

    Beltran-Villegas, Daniel J; Sehgal, Ray M; Maroudas, Dimitrios; Ford, David M; Bevan, Michael A

    2011-10-21

    We investigate the dynamics of colloidal crystallization in a 32-particle system at a fixed value of interparticle depletion attraction that produces coexisting fluid and solid phases. Free energy landscapes (FELs) and diffusivity landscapes (DLs) are obtained as coefficients of 1D Smoluchowski equations using as order parameters either the radius of gyration or the average crystallinity. FELs and DLs are estimated by fitting the Smoluchowski equations to Brownian dynamics (BD) simulations using either linear fits to locally initiated trajectories or global fits to unbiased trajectories using Bayesian inference. The resulting FELs are compared to Monte Carlo Umbrella Sampling results. The accuracy of the FELs and DLs for modeling colloidal crystallization dynamics is evaluated by comparing mean first-passage times from BD simulations with analytical predictions using the FEL and DL models. While the 1D models accurately capture dynamics near the free energy minimum fluid and crystal configurations, predictions near the transition region are not quantitatively accurate. A preliminary investigation of ensemble averaged 2D order parameter trajectories suggests that 2D models are required to capture crystallization dynamics in the transition region. PMID:22029323

  3. Dynamical modeling of tidal streams

    SciTech Connect

    Bovy, Jo

    2014-11-01

    I present a new framework for modeling the dynamics of tidal streams. The framework consists of simple models for the initial action-angle distribution of tidal debris, which can be straightforwardly evolved forward in time. Taking advantage of the essentially one-dimensional nature of tidal streams, the transformation to position-velocity coordinates can be linearized and interpolated near a small number of points along the stream, thus allowing for efficient computations of a stream's properties in observable quantities. I illustrate how to calculate the stream's average location (its 'track') in different coordinate systems, how to quickly estimate the dispersion around its track, and how to draw mock stream data. As a generative model, this framework allows one to compute the full probability distribution function and marginalize over or condition it on certain phase-space dimensions as well as convolve it with observational uncertainties. This will be instrumental in proper data analysis of stream data. In addition to providing a computationally efficient practical tool for modeling the dynamics of tidal streams, the action-angle nature of the framework helps elucidate how the observed width of the stream relates to the velocity dispersion or mass of the progenitor, and how the progenitors of 'orphan' streams could be located. The practical usefulness of the proposed framework crucially depends on the ability to calculate action-angle variables for any orbit in any gravitational potential. A novel method for calculating actions, frequencies, and angles in any static potential using a single orbit integration is described in the Appendix.

  4. Dynamical Modeling of Tidal Streams

    NASA Astrophysics Data System (ADS)

    Bovy, Jo

    2014-11-01

    I present a new framework for modeling the dynamics of tidal streams. The framework consists of simple models for the initial action-angle distribution of tidal debris, which can be straightforwardly evolved forward in time. Taking advantage of the essentially one-dimensional nature of tidal streams, the transformation to position-velocity coordinates can be linearized and interpolated near a small number of points along the stream, thus allowing for efficient computations of a stream's properties in observable quantities. I illustrate how to calculate the stream's average location (its "track") in different coordinate systems, how to quickly estimate the dispersion around its track, and how to draw mock stream data. As a generative model, this framework allows one to compute the full probability distribution function and marginalize over or condition it on certain phase-space dimensions as well as convolve it with observational uncertainties. This will be instrumental in proper data analysis of stream data. In addition to providing a computationally efficient practical tool for modeling the dynamics of tidal streams, the action-angle nature of the framework helps elucidate how the observed width of the stream relates to the velocity dispersion or mass of the progenitor, and how the progenitors of "orphan" streams could be located. The practical usefulness of the proposed framework crucially depends on the ability to calculate action-angle variables for any orbit in any gravitational potential. A novel method for calculating actions, frequencies, and angles in any static potential using a single orbit integration is described in the Appendix.

  5. Dynamically Evolving Models of Clusters

    NASA Astrophysics Data System (ADS)

    Bode, Paul W.; Berrington, Robert C.; Cohn, Haldan N.; Lugger, Phyllis M.

    1993-12-01

    An N-body method, with up to N=10(5) particles, is used to simulate the dynamical evolution of clusters of galaxies. Each galaxy is represented as an extended structure containing many particles, and the gravitational potential arises from the particles alone. The clusters initially contain 50 or 100 galaxies with masses distributed according to a Schechter function. Mass is apportioned between the galaxies and a smoothly distributed common group halo, or intra-cluster background. The fraction of the total cluster mass initially in this background is varied from 50% to 90%. The models begin in a virialized state. We will be presenting a videotape which contains animations of a number of these models. The animations show important physical processes, such as stripping, merging, and dynamical friction, as they take place, thus allowing one to observe the interplay of these processes in the global evolution of the system. When the galaxies have substantial dark halos (background mass fraction <=75%) a large, centrally located merger remnant is created. The galaxy number density profile around this dominant member becomes cusped, approaching an isothermal distribution. At the same time, the number of multiple nuclei increases. Comparing the 50-galaxy models to MKW/AWM clusters, the values of Delta M12 and the peculiar velocities of the first-ranked galaxies are best fit by a mix of model ages in the range 8--11 Gyr. The growth in luminosity of the first-ranked galaxy during this amount of time is consistent only with weak cannibalism.

  6. Is scintillometer measurement accurate enough for evaluating remote sensing based energy balance ET models?

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The three evapotranspiration (ET) measurement/retrieval techniques used in this study, lysimeter, scintillometer and remote sensing vary in their level of complexity, accuracy, resolution and applicability. The lysimeter with its point measurement is the most accurate and direct method to measure ET...

  7. Modeling apple surface temperature dynamics based on weather data.

    PubMed

    Li, Lei; Peters, Troy; Zhang, Qin; Zhang, Jingjin; Huang, Danfeng

    2014-01-01

    The exposure of fruit surfaces to direct sunlight during the summer months can result in sunburn damage. Losses due to sunburn damage are a major economic problem when marketing fresh apples. The objective of this study was to develop and validate a model for simulating fruit surface temperature (FST) dynamics based on energy balance and measured weather data. A series of weather data (air temperature, humidity, solar radiation, and wind speed) was recorded for seven hours between 11:00-18:00 for two months at fifteen minute intervals. To validate the model, the FSTs of "Fuji" apples were monitored using an infrared camera in a natural orchard environment. The FST dynamics were measured using a series of thermal images. For the apples that were completely exposed to the sun, the RMSE of the model for estimating FST was less than 2.0 °C. A sensitivity analysis of the emissivity of the apple surface and the conductance of the fruit surface to water vapour showed that accurate estimations of the apple surface emissivity were important for the model. The validation results showed that the model was capable of accurately describing the thermal performances of apples under different solar radiation intensities. Thus, this model could be used to more accurately estimate the FST relative to estimates that only consider the air temperature. In addition, this model provides useful information for sunburn protection management. PMID:25350507

  8. Modeling Apple Surface Temperature Dynamics Based on Weather Data

    PubMed Central

    Li, Lei; Peters, Troy; Zhang, Qin; Zhang, Jingjin; Huang, Danfeng

    2014-01-01

    The exposure of fruit surfaces to direct sunlight during the summer months can result in sunburn damage. Losses due to sunburn damage are a major economic problem when marketing fresh apples. The objective of this study was to develop and validate a model for simulating fruit surface temperature (FST) dynamics based on energy balance and measured weather data. A series of weather data (air temperature, humidity, solar radiation, and wind speed) was recorded for seven hours between 11:00–18:00 for two months at fifteen minute intervals. To validate the model, the FSTs of “Fuji” apples were monitored using an infrared camera in a natural orchard environment. The FST dynamics were measured using a series of thermal images. For the apples that were completely exposed to the sun, the RMSE of the model for estimating FST was less than 2.0 °C. A sensitivity analysis of the emissivity of the apple surface and the conductance of the fruit surface to water vapour showed that accurate estimations of the apple surface emissivity were important for the model. The validation results showed that the model was capable of accurately describing the thermal performances of apples under different solar radiation intensities. Thus, this model could be used to more accurately estimate the FST relative to estimates that only consider the air temperature. In addition, this model provides useful information for sunburn protection management. PMID:25350507

  9. Making the most of your prognostic factors: presenting a more accurate survival model for breast cancer patients.

    PubMed

    Knorr, K L; Hilsenbeck, S G; Wenger, C R; Pounds, G; Oldaker, T; Vendely, P; Pandian, M R; Harrington, D; Clark, G M

    1992-01-01

    Determining an appropriate level of adjuvant therapy is one of the most difficult facets of treating breast cancer patients. Although the myriad of prognostic factors aid in this decision, often they give conflicting reports of a patient's prognosis. What we need is a survival model which can properly utilize the information contained in these factors and give an accurate, reliable account of the patient's probability of recurrence. We also need a method of evaluating these models' predictive ability instead of simply measuring goodness-of-fit, as is currently done. Often, prognostic factors are broken into two categories such as positive or negative. But this dichotomization may hide valuable prognostic information. We investigated whether continuous representations of factors, including standard transformations--logarithmic, square root, categorical, and smoothers--might more accurately estimate the underlying relationship between each factor and survival. We chose the logistic regression model, a special case of the commonly used Cox model, to test our hypothesis. The model containing continuous transformed factors fit the data more closely than the model containing the traditional dichotomized factors. In order to appropriately evaluate these models, we introduce three predictive validity statistics--the Calibration score, the Overall Calibration score, and the Brier score--designed to assess the model's accuracy and reliability. These standardized scores showed the transformed factors predicted three year survival accurately and reliably. The scores can also be used to assess models or compare across studies. PMID:1391991

  10. Modeling sandhill crane population dynamics

    USGS Publications Warehouse

    Johnson, D.H.

    1979-01-01

    The impact of sport hunting on the Central Flyway population of sandhill cranes (Grus canadensis) has been a subject of controversy for several years. A recent study (Buller 1979) presented new and important information on sandhill crane population dynamics. The present report is intended to incorporate that and other information into a mathematical model for the purpose of assessing the long-range impact of hunting on the population of sandhill cranes.The model is a simple deterministic system that embodies density-dependent rates of survival and recruitment. The model employs four kinds of data: (1) spring population size of sandhill cranes, estimated from aerial surveys to be between 250,000 and 400,000 birds; (2) age composition in fall, estimated for 1974-76 to be 11.3% young; (3) annual harvest of cranes, estimated from a variety of sources to be about 5 to 7% of the spring population; and (4) age composition of harvested cranes, which was difficult to estimate but suggests that immatures were 2 to 4 times as vulnerable to hunting as adults.Because the true nature of sandhill crane population dynamics remains so poorly understood, it was necessary to try numerous (768 in all) combinations of survival and recruitment functions, and focus on the relatively few (37) that yielded population sizes and age structures comparable to those extant in the real population. Hunting was then applied to those simulated populations. In all combinations, hunting resulted in a lower asymptotic crane population, the decline ranging from 5 to 54%. The median decline was 22%, which suggests that a hunted sandhill crane population might be about three-fourths as large as it would be if left unhunted. Results apply to the aggregate of the three subspecies in the Central Flyway; individual subspecies or populations could be affected to a greater or lesser degree.

  11. Terminal Model Of Newtonian Dynamics

    NASA Technical Reports Server (NTRS)

    Zak, Michail

    1994-01-01

    Paper presents study of theory of Newtonian dynamics of terminal attractors and repellers, focusing on issues of reversibility vs. irreversibility and deterministic evolution vs. probabilistic or chaotic evolution of dynamic systems. Theory developed called "terminal dynamics" emphasizes difference between it and classical Newtonian dynamics. Also holds promise for explaining irreversibility, unpredictability, probabilistic behavior, and chaos in turbulent flows, in thermodynamic phenomena, and in other dynamic phenomena and systems.

  12. Development of a Stirling System Dynamic Model With Enhanced Thermodynamics

    NASA Technical Reports Server (NTRS)

    Regan, Timothy F.; Lewandowski, Edward J.

    2005-01-01

    The Stirling Convertor System Dynamic Model developed at NASA Glenn Research Center is a software model developed from first principles that includes the mechanical and mounting dynamics, the thermodynamics, the linear alternator, and the controller of a free-piston Stirling power convertor, along with the end user load. As such it represents the first detailed modeling tool for fully integrated Stirling convertor-based power systems. The thermodynamics of the model were originally a form of the isothermal Stirling cycle. In some situations it may be desirable to improve the accuracy of the Stirling cycle portion of the model. An option under consideration is to enhance the SDM thermodynamics by coupling the model with Gedeon Associates Sage simulation code. The result will be a model that gives a more accurate prediction of the performance and dynamics of the free-piston Stirling convertor. A method of integrating the Sage simulation code with the System Dynamic Model is described. Results of SDM and Sage simulation are compared to test data. Model parameter estimation and model validation are discussed.

  13. Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids

    SciTech Connect

    Dunn, Nicholas J. H.; Noid, W. G.

    2015-12-28

    The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models for molecular liquids. In particular, we consider 1, 2, and 3-site CG models for heptane, as well as 1 and 3-site CG models for toluene. For each model, we employ the multiscale coarse-graining method to determine interaction potentials that optimally approximate the configuration dependence of the many-body potential of mean force (PMF). We employ a previously developed “pressure-matching” variational principle to determine a volume-dependent contribution to the potential, U{sub V}(V), that approximates the volume-dependence of the PMF. We demonstrate that the resulting CG models describe AA density fluctuations with qualitative, but not quantitative, accuracy. Accordingly, we develop a self-consistent approach for further optimizing U{sub V}, such that the CG models accurately reproduce the equilibrium density, compressibility, and average pressure of the AA models, although the CG models still significantly underestimate the atomic pressure fluctuations. Additionally, by comparing this array of models that accurately describe the structure and thermodynamic pressure of heptane and toluene at a range of different resolutions, we investigate the impact of bottom-up coarse-graining upon thermodynamic properties. In particular, we demonstrate that U{sub V} accounts for the reduced cohesion in the CG models. Finally, we observe that bottom-up coarse-graining introduces subtle correlations between the resolution, the cohesive energy density, and the “simplicity” of the model.

  14. Balance models for equatorial planetary-scale dynamics

    NASA Astrophysics Data System (ADS)

    Chan, Ian Hiu-Fung

    This thesis aims at advancing our understanding of large-scale dynamics in the tropics, specifically the characterization of slow planetary-scale motions through a balance theory; current balance theories in the tropics are unsatisfactory as they filter out Kelvin waves, which are an important component of variability, along with fast inertia-gravity (IG) waves. Recent studies have shown that estimations of tropical variability (particularly Kelvin waves) differ significantly between different reanalysis datasets, and we hypothesize that this discrepancy is largely driven by the lack of suitable balance relations that maximize information obtained from observations. The first part of the thesis concerns the derivation of a balance model that filters out IG waves, but retains slow Rossby and Kelvin waves. Our theory relies on the anisotropy of planetary-scale motions in the tropics, where the zonal scale is typically much larger than the meridional scale. We show that the dynamics of the balance model reproduces planetary-scale dynamics well, but an important point is that the balance relations can also accurately describe the slow dynamics even in the isotropic regime. Moreover, the method can be generalized to cases with strong nonlinearity, diabatic heating, or to more realistic models of the atmosphere. From a practical perspective, our model is an improvement over existing theories as in addition to accurately capturing Kelvin wave dynamics, it also has the potential to provide better constraints on diabatic heating, which is a significant source of uncertainty in tropical variability at present. In the second part of the thesis we explore how our balance theory can be applied to data assimilation systems. Through `identical twin' experiments, we determined that our theory can be used in an ensemble Kalman filter system to produce more accurate and balanced analyses. This is achieved by using a modified localization function and analysis schemes that partition

  15. Dynamic Models of Robots with Elastic Hinges

    NASA Astrophysics Data System (ADS)

    Krakhmalev, O. N.

    2016-04-01

    Two dynamic models of robots with elastic hinges are considered. Dynamic models are the implementation of the method based on the Lagrange equation using the transformation matrices of elastic coordinates. Dynamic models make it possible to determine the elastic deviations from programmed motion trajectories caused by elastic deformations in hinges, which are taken into account in directions of change of the corresponding generalized coordinates. One model is the exact implementation of the Lagrange method and makes it possible to determine the total elastic deviation of the robot from the programmed motion trajectory. Another dynamic model is approximated and makes it possible to determine small elastic quasi-static deviations and elastic vibrations. The results of modeling the dynamics by two models are compared to the example of a two-link manipulator system. The considered models can be used when performing investigations of the mathematical accuracy of the robots.

  16. Accurate cortical tissue classification on MRI by modeling cortical folding patterns.

    PubMed

    Kim, Hosung; Caldairou, Benoit; Hwang, Ji-Wook; Mansi, Tommaso; Hong, Seok-Jun; Bernasconi, Neda; Bernasconi, Andrea

    2015-09-01

    Accurate tissue classification is a crucial prerequisite to MRI morphometry. Automated methods based on intensity histograms constructed from the entire volume are challenged by regional intensity variations due to local radiofrequency artifacts as well as disparities in tissue composition, laminar architecture and folding patterns. Current work proposes a novel anatomy-driven method in which parcels conforming cortical folding were regionally extracted from the brain. Each parcel is subsequently classified using nonparametric mean shift clustering. Evaluation was carried out on manually labeled images from two datasets acquired at 3.0 Tesla (n = 15) and 1.5 Tesla (n = 20). In both datasets, we observed high tissue classification accuracy of the proposed method (Dice index >97.6% at 3.0 Tesla, and >89.2% at 1.5 Tesla). Moreover, our method consistently outperformed state-of-the-art classification routines available in SPM8 and FSL-FAST, as well as a recently proposed local classifier that partitions the brain into cubes. Contour-based analyses localized more accurate white matter-gray matter (GM) interface classification of the proposed framework compared to the other algorithms, particularly in central and occipital cortices that generally display bright GM due to their highly degree of myelination. Excellent accuracy was maintained, even in the absence of correction for intensity inhomogeneity. The presented anatomy-driven local classification algorithm may significantly improve cortical boundary definition, with possible benefits for morphometric inference and biomarker discovery. PMID:26037453

  17. Effective and accurate approach for modeling of commensurate-incommensurate transition in krypton monolayer on graphite.

    PubMed

    Ustinov, E A

    2014-10-01

    Commensurate-incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs-Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton-graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton-carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas-solid and solid-solid system. PMID:25296827

  18. Effective and accurate approach for modeling of commensurate–incommensurate transition in krypton monolayer on graphite

    SciTech Connect

    Ustinov, E. A.

    2014-10-07

    Commensurate–incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs–Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton–graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton–carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas–solid and solid–solid system.

  19. Dynamical system modeling via signal reduction and neural network simulation

    SciTech Connect

    Paez, T.L.; Hunter, N.F.

    1997-11-01

    Many dynamical systems tested in the field and the laboratory display significant nonlinear behavior. Accurate characterization of such systems requires modeling in a nonlinear framework. One construct forming a basis for nonlinear modeling is that of the artificial neural network (ANN). However, when system behavior is complex, the amount of data required to perform training can become unreasonable. The authors reduce the complexity of information present in system response measurements using decomposition via canonical variate analysis. They describe a method for decomposing system responses, then modeling the components with ANNs. A numerical example is presented, along with conclusions and recommendations.

  20. Modeling of dynamic effects of a low power laser beam

    NASA Technical Reports Server (NTRS)

    Lawrence, George N.; Scholl, Marija S.; Khatib, AL

    1988-01-01

    Methods of modeling some of the dynamic effects involved in laser beam propagation through the atmosphere are addressed with emphasis on the development of simple but accurate models which are readily implemented in a physical optics code. A space relay system with a ground based laser facility is considered as an example. The modeling of such characteristic phenomena as laser output distribution, flat and curved mirrors, diffraction propagation, atmospheric effects (aberration and wind shear), adaptive mirrors, jitter, and time integration of power on target, is discussed.

  1. An accurate elasto-plastic frictional tangential force displacement model for granular-flow simulations: Displacement-driven formulation

    NASA Astrophysics Data System (ADS)

    Zhang, Xiang; Vu-Quoc, Loc

    2007-07-01

    We present in this paper the displacement-driven version of a tangential force-displacement (TFD) model that accounts for both elastic and plastic deformations together with interfacial friction occurring in collisions of spherical particles. This elasto-plastic frictional TFD model, with its force-driven version presented in [L. Vu-Quoc, L. Lesburg, X. Zhang. An accurate tangential force-displacement model for granular-flow simulations: contacting spheres with plastic deformation, force-driven formulation, Journal of Computational Physics 196(1) (2004) 298-326], is consistent with the elasto-plastic frictional normal force-displacement (NFD) model presented in [L. Vu-Quoc, X. Zhang. An elasto-plastic contact force-displacement model in the normal direction: displacement-driven version, Proceedings of the Royal Society of London, Series A 455 (1991) 4013-4044]. Both the NFD model and the present TFD model are based on the concept of additive decomposition of the radius of contact area into an elastic part and a plastic part. The effect of permanent indentation after impact is represented by a correction to the radius of curvature. The effect of material softening due to plastic flow is represented by a correction to the elastic moduli. The proposed TFD model is accurate, and is validated against nonlinear finite element analyses involving plastic flows in both the loading and unloading conditions. The proposed consistent displacement-driven, elasto-plastic NFD and TFD models are designed for implementation in computer codes using the discrete-element method (DEM) for granular-flow simulations. The model is shown to be accurate and is validated against nonlinear elasto-plastic finite-element analysis.

  2. Modeling the dynamical interaction between epidemics on overlay networks

    NASA Astrophysics Data System (ADS)

    Marceau, Vincent; Noël, Pierre-André; Hébert-Dufresne, Laurent; Allard, Antoine; Dubé, Louis J.

    2011-08-01

    Epidemics seldom occur as isolated phenomena. Typically, two or more viral agents spread within the same host population and may interact dynamically with each other. We present a general model where two viral agents interact via an immunity mechanism as they propagate simultaneously on two networks connecting the same set of nodes. By exploiting a correspondence between the propagation dynamics and a dynamical process performing progressive network generation, we develop an analytical approach that accurately captures the dynamical interaction between epidemics on overlay networks. The formalism allows for overlay networks with arbitrary joint degree distribution and overlap. To illustrate the versatility of our approach, we consider a hypothetical delayed intervention scenario in which an immunizing agent is disseminated in a host population to hinder the propagation of an undesirable agent (e.g., the spread of preventive information in the context of an emerging infectious disease).

  3. Monitoring and modeling growing season dynamics

    NASA Astrophysics Data System (ADS)

    White, Michael Aaron

    Phenology, the study of recurring biological cycles and their connection to climate, is a growing field of global change research. Vegetation phenology exerts a strong control over carbon cycles, weather, and global radiation partitioning between sensible and latent heat fluxes. Phenological monitors of the timing and length of the growing season can also be used as barometers of vegetation responses to climatic variability. In the following chapters, I present research investigating the monitoring and interpretation of growing season dynamics. Ecological modeling is limited more by data availability than by model theory. In particular, the description of vegetation functional types (biomes) for distributed modeling has been lacking. In chapter 1, I present a documented description and sensitivity analysis of the 34 parameters used in the ecosystem model, BIOME-BGC, for major temperate biomes. I applied BIOME-BGC in the eastern U.S. deciduous broad leaf forest and found that minor phenological variation created large impacts on simulated net ecosystem exchange of carbon (chapter 2). In addition to simulating the effects of growing season variability, it is also important to develop accurate field monitoring techniques, both as a means of testing modeling activities and as a validation of satellite remote sensing estimates. I conducted an intercomparison of field techniques that could be used to monitor phenological dynamics in and ecosystems (chapter 3). I found that methodological barriers to rapid, low cost monitoring were severe, but that a digital camera with both visible and near-infrared channels was a viable option. Satellite remote sensing provides the only means of obtaining consistent estimates of phenological variation at a global scale, yet our understanding of these data has been limited by a lack of ground observations. To address this problem, I proposed, developed, and wrote a phenology measurement protocol for the Global Learning and Observations

  4. Multi Sensor Data Integration for AN Accurate 3d Model Generation

    NASA Astrophysics Data System (ADS)

    Chhatkuli, S.; Satoh, T.; Tachibana, K.

    2015-05-01

    The aim of this paper is to introduce a novel technique of data integration between two different data sets, i.e. laser scanned RGB point cloud and oblique imageries derived 3D model, to create a 3D model with more details and better accuracy. In general, aerial imageries are used to create a 3D city model. Aerial imageries produce an overall decent 3D city models and generally suit to generate 3D model of building roof and some non-complex terrain. However, the automatically generated 3D model, from aerial imageries, generally suffers from the lack of accuracy in deriving the 3D model of road under the bridges, details under tree canopy, isolated trees, etc. Moreover, the automatically generated 3D model from aerial imageries also suffers from undulated road surfaces, non-conforming building shapes, loss of minute details like street furniture, etc. in many cases. On the other hand, laser scanned data and images taken from mobile vehicle platform can produce more detailed 3D road model, street furniture model, 3D model of details under bridge, etc. However, laser scanned data and images from mobile vehicle are not suitable to acquire detailed 3D model of tall buildings, roof tops, and so forth. Our proposed approach to integrate multi sensor data compensated each other's weakness and helped to create a very detailed 3D model with better accuracy. Moreover, the additional details like isolated trees, street furniture, etc. which were missing in the original 3D model derived from aerial imageries could also be integrated in the final model automatically. During the process, the noise in the laser scanned data for example people, vehicles etc. on the road were also automatically removed. Hence, even though the two dataset were acquired in different time period the integrated data set or the final 3D model was generally noise free and without unnecessary details.

  5. How to Construct More Accurate Student Models: Comparing and Optimizing Knowledge Tracing and Performance Factor Analysis

    ERIC Educational Resources Information Center

    Gong, Yue; Beck, Joseph E.; Heffernan, Neil T.

    2011-01-01

    Student modeling is a fundamental concept applicable to a variety of intelligent tutoring systems (ITS). However, there is not a lot of practical guidance on how to construct and train such models. This paper compares two approaches for student modeling, Knowledge Tracing (KT) and Performance Factors Analysis (PFA), by evaluating their predictive…

  6. Models in biology: ‘accurate descriptions of our pathetic thinking’

    PubMed Central

    2014-01-01

    In this essay I will sketch some ideas for how to think about models in biology. I will begin by trying to dispel the myth that quantitative modeling is somehow foreign to biology. I will then point out the distinction between forward and reverse modeling and focus thereafter on the former. Instead of going into mathematical technicalities about different varieties of models, I will focus on their logical structure, in terms of assumptions and conclusions. A model is a logical machine for deducing the latter from the former. If the model is correct, then, if you believe its assumptions, you must, as a matter of logic, also believe its conclusions. This leads to consideration of the assumptions underlying models. If these are based on fundamental physical laws, then it may be reasonable to treat the model as ‘predictive’, in the sense that it is not subject to falsification and we can rely on its conclusions. However, at the molecular level, models are more often derived from phenomenology and guesswork. In this case, the model is a test of its assumptions and must be falsifiable. I will discuss three models from this perspective, each of which yields biological insights, and this will lead to some guidelines for prospective model builders. PMID:24886484

  7. More accurate predictions with transonic Navier-Stokes methods through improved turbulence modeling

    NASA Technical Reports Server (NTRS)

    Johnson, Dennis A.

    1989-01-01

    Significant improvements in predictive accuracies for off-design conditions are achievable through better turbulence modeling; and, without necessarily adding any significant complication to the numerics. One well established fact about turbulence is it is slow to respond to changes in the mean strain field. With the 'equilibrium' algebraic turbulence models no attempt is made to model this characteristic and as a consequence these turbulence models exaggerate the turbulent boundary layer's ability to produce turbulent Reynolds shear stresses in regions of adverse pressure gradient. As a consequence, too little momentum loss within the boundary layer is predicted in the region of the shock wave and along the aft part of the airfoil where the surface pressure undergoes further increases. Recently, a 'nonequilibrium' algebraic turbulence model was formulated which attempts to capture this important characteristic of turbulence. This 'nonequilibrium' algebraic model employs an ordinary differential equation to model the slow response of the turbulence to changes in local flow conditions. In its original form, there was some question as to whether this 'nonequilibrium' model performed as well as the 'equilibrium' models for weak interaction cases. However, this turbulence model has since been further improved wherein it now appears that this turbulence model performs at least as well as the 'equilibrium' models for weak interaction cases and for strong interaction cases represents a very significant improvement. The performance of this turbulence model relative to popular 'equilibrium' models is illustrated for three airfoil test cases of the 1987 AIAA Viscous Transonic Airfoil Workshop, Reno, Nevada. A form of this 'nonequilibrium' turbulence model is currently being applied to wing flows for which similar improvements in predictive accuracy are being realized.

  8. Accurate modeling and inversion of electrical resistivity data in the presence of metallic infrastructure with known location and dimension

    SciTech Connect

    Johnson, Timothy C.; Wellman, Dawn M.

    2015-06-26

    Electrical resistivity tomography (ERT) has been widely used in environmental applications to study processes associated with subsurface contaminants and contaminant remediation. Anthropogenic alterations in subsurface electrical conductivity associated with contamination often originate from highly industrialized areas with significant amounts of buried metallic infrastructure. The deleterious influence of such infrastructure on imaging results generally limits the utility of ERT where it might otherwise prove useful for subsurface investigation and monitoring. In this manuscript we present a method of accurately modeling the effects of buried conductive infrastructure within the forward modeling algorithm, thereby removing them from the inversion results. The method is implemented in parallel using immersed interface boundary conditions, whereby the global solution is reconstructed from a series of well-conditioned partial solutions. Forward modeling accuracy is demonstrated by comparison with analytic solutions. Synthetic imaging examples are used to investigate imaging capabilities within a subsurface containing electrically conductive buried tanks, transfer piping, and well casing, using both well casings and vertical electrode arrays as current sources and potential measurement electrodes. Results show that, although accurate infrastructure modeling removes the dominating influence of buried metallic features, the presence of metallic infrastructure degrades imaging resolution compared to standard ERT imaging. However, accurate imaging results may be obtained if electrodes are appropriately located.

  9. Accurate and efficient modeling of global seismic wave propagation for an attenuative Earth model including the center

    NASA Astrophysics Data System (ADS)

    Toyokuni, Genti; Takenaka, Hiroshi

    2012-06-01

    We propose a method for modeling global seismic wave propagation through an attenuative Earth model including the center. This method enables accurate and efficient computations since it is based on the 2.5-D approach, which solves wave equations only on a 2-D cross section of the whole Earth and can correctly model 3-D geometrical spreading. We extend a numerical scheme for the elastic waves in spherical coordinates using the finite-difference method (FDM), to solve the viscoelastodynamic equation. For computation of realistic seismic wave propagation, incorporation of anelastic attenuation is crucial. Since the nature of Earth material is both elastic solid and viscous fluid, we should solve stress-strain relations of viscoelastic material, including attenuative structures. These relations represent the stress as a convolution integral in time, which has had difficulty treating viscoelasticity in time-domain computation such as the FDM. However, we now have a method using so-called memory variables, invented in the 1980s, followed by improvements in Cartesian coordinates. Arbitrary values of the quality factor (Q) can be incorporated into the wave equation via an array of Zener bodies. We also introduce the multi-domain, an FD grid of several layers with different grid spacings, into our FDM scheme. This allows wider lateral grid spacings with depth, so as not to perturb the FD stability criterion around the Earth center. In addition, we propose a technique to avoid the singularity problem of the wave equation in spherical coordinates at the Earth center. We develop a scheme to calculate wavefield variables on this point, based on linear interpolation for the velocity-stress, staggered-grid FDM. This scheme is validated through a comparison of synthetic seismograms with those obtained by the Direct Solution Method for a spherically symmetric Earth model, showing excellent accuracy for our FDM scheme. As a numerical example, we apply the method to simulate seismic

  10. A Viscoelastic Constitutive Model Can Accurately Represent Entire Creep Indentation Tests of Human Patella Cartilage

    PubMed Central

    Pal, Saikat; Lindsey, Derek P.; Besier, Thor F.; Beaupre, Gary S.

    2013-01-01

    Cartilage material properties provide important insights into joint health, and cartilage material models are used in whole-joint finite element models. Although the biphasic model representing experimental creep indentation tests is commonly used to characterize cartilage, cartilage short-term response to loading is generally not characterized using the biphasic model. The purpose of this study was to determine the short-term and equilibrium material properties of human patella cartilage using a viscoelastic model representation of creep indentation tests. We performed 24 experimental creep indentation tests from 14 human patellar specimens ranging in age from 20 to 90 years (median age 61 years). We used a finite element model to reproduce the experimental tests and determined cartilage material properties from viscoelastic and biphasic representations of cartilage. The viscoelastic model consistently provided excellent representation of the short-term and equilibrium creep displacements. We determined initial elastic modulus, equilibrium elastic modulus, and equilibrium Poisson’s ratio using the viscoelastic model. The viscoelastic model can represent the short-term and equilibrium response of cartilage and may easily be implemented in whole-joint finite element models. PMID:23027200

  11. Modeling population dynamics: A quantile approach.

    PubMed

    Chavas, Jean-Paul

    2015-04-01

    The paper investigates the modeling of population dynamics, both conceptually and empirically. It presents a reduced form representation that provides a flexible characterization of population dynamics. It leads to the specification of a threshold quantile autoregression (TQAR) model, which captures nonlinear dynamics by allowing lag effects to vary across quantiles of the distribution as well as with previous population levels. The usefulness of the model is illustrated in an application to the dynamics of lynx population. We find statistical evidence that the quantile autoregression parameters vary across quantiles (thus rejecting the AR model as well as the TAR model) as well as with past populations (thus rejecting the quantile autoregression QAR model). The results document the nature of dynamics and cycle in the lynx population over time. They show how both the period of the cycle and the speed of population adjustment vary with population level and environmental conditions. PMID:25661501

  12. Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3

    NASA Astrophysics Data System (ADS)

    Buckeridge, J.; Taylor, F. H.; Catlow, C. R. A.

    2016-04-01

    Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U =4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol +U ) is most appropriate for studying structure versus spin state, while the local density approximation (LDA +U ) is most appropriate for determining accurate energetics for defect properties.

  13. Multidimensional Langevin Modeling of Nonoverdamped Dynamics

    NASA Astrophysics Data System (ADS)

    Schaudinnus, Norbert; Bastian, Björn; Hegger, Rainer; Stock, Gerhard

    2015-07-01

    Based on a given time series, data-driven Langevin modeling aims to construct a low-dimensional dynamical model of the underlying system. When dealing with physical data as provided by, e.g., all-atom molecular dynamics simulations, effects due to small damping may be important to correctly describe the statistics (e.g., the energy landscape) and the dynamics (e.g., transition times). To include these effects in a dynamical model, an algorithm that propagates a second-order Langevin scheme is derived, which facilitates the treatment of multidimensional data. Adopting extensive molecular dynamics simulations of a peptide helix, a five-dimensional model is constructed that successfully forecasts the complex structural dynamics of the system. Neglect of small damping effects, on the other hand, is shown to lead to significant errors and inconsistencies.

  14. Development of an experimental space station model for structural dynamics research

    NASA Technical Reports Server (NTRS)

    Mcgowan, Paul E.; Edighoffer, Harold E.; Wallace, John W.

    1990-01-01

    Design, analysis, and testing of an experimental space station scale model is presented. The model contains hardware components with dynamic characteristics similar to those expected for other large space structures. Validation of analysis models is achieved through correlation with dynamic tests of hardware components and representative assembly configurations. A component mode synthesis analysis method is examined through comparisons with results from fully mated system models. Selection of input requirements for accurate component synthesis analysis predictions are assessed.

  15. Modeling Dynamic Systems with Efficient Ensembles of Process-Based Models

    PubMed Central

    Simidjievski, Nikola; Todorovski, Ljupčo; Džeroski, Sašo

    2016-01-01

    Ensembles are a well established machine learning paradigm, leading to accurate and robust models, predominantly applied to predictive modeling tasks. Ensemble models comprise a finite set of diverse predictive models whose combined output is expected to yield an improved predictive performance as compared to an individual model. In this paper, we propose a new method for learning ensembles of process-based models of dynamic systems. The process-based modeling paradigm employs domain-specific knowledge to automatically learn models of dynamic systems from time-series observational data. Previous work has shown that ensembles based on sampling observational data (i.e., bagging and boosting), significantly improve predictive performance of process-based models. However, this improvement comes at the cost of a substantial increase of the computational time needed for learning. To address this problem, the paper proposes a method that aims at efficiently learning ensembles of process-based models, while maintaining their accurate long-term predictive performance. This is achieved by constructing ensembles with sampling domain-specific knowledge instead of sampling data. We apply the proposed method to and evaluate its performance on a set of problems of automated predictive modeling in three lake ecosystems using a library of process-based knowledge for modeling population dynamics. The experimental results identify the optimal design decisions regarding the learning algorithm. The results also show that the proposed ensembles yield significantly more accurate predictions of population dynamics as compared to individual process-based models. Finally, while their predictive performance is comparable to the one of ensembles obtained with the state-of-the-art methods of bagging and boosting, they are substantially more efficient. PMID:27078633

  16. Modeling Dynamic Systems with Efficient Ensembles of Process-Based Models.

    PubMed

    Simidjievski, Nikola; Todorovski, Ljupčo; Džeroski, Sašo

    2016-01-01

    Ensembles are a well established machine learning paradigm, leading to accurate and robust models, predominantly applied to predictive modeling tasks. Ensemble models comprise a finite set of diverse predictive models whose combined output is expected to yield an improved predictive performance as compared to an individual model. In this paper, we propose a new method for learning ensembles of process-based models of dynamic systems. The process-based modeling paradigm employs domain-specific knowledge to automatically learn models of dynamic systems from time-series observational data. Previous work has shown that ensembles based on sampling observational data (i.e., bagging and boosting), significantly improve predictive performance of process-based models. However, this improvement comes at the cost of a substantial increase of the computational time needed for learning. To address this problem, the paper proposes a method that aims at efficiently learning ensembles of process-based models, while maintaining their accurate long-term predictive performance. This is achieved by constructing ensembles with sampling domain-specific knowledge instead of sampling data. We apply the proposed method to and evaluate its performance on a set of problems of automated predictive modeling in three lake ecosystems using a library of process-based knowledge for modeling population dynamics. The experimental results identify the optimal design decisions regarding the learning algorithm. The results also show that the proposed ensembles yield significantly more accurate predictions of population dynamics as compared to individual process-based models. Finally, while their predictive performance is comparable to the one of ensembles obtained with the state-of-the-art methods of bagging and boosting, they are substantially more efficient. PMID:27078633

  17. COMPUTATIONAL FLUID DYNAMICS MODELING ANALYSIS OF COMBUSTORS

    SciTech Connect

    Mathur, M.P.; Freeman, Mark; Gera, Dinesh

    2001-11-06

    In the current fiscal year FY01, several CFD simulations were conducted to investigate the effects of moisture in biomass/coal, particle injection locations, and flow parameters on carbon burnout and NO{sub x} inside a 150 MW GEEZER industrial boiler. Various simulations were designed to predict the suitability of biomass cofiring in coal combustors, and to explore the possibility of using biomass as a reburning fuel to reduce NO{sub x}. Some additional CFD simulations were also conducted on CERF combustor to examine the combustion characteristics of pulverized coal in enriched O{sub 2}/CO{sub 2} environments. Most of the CFD models available in the literature treat particles to be point masses with uniform temperature inside the particles. This isothermal condition may not be suitable for larger biomass particles. To this end, a stand alone program was developed from the first principles to account for heat conduction from the surface of the particle to its center. It is envisaged that the recently developed non-isothermal stand alone module will be integrated with the Fluent solver during next fiscal year to accurately predict the carbon burnout from larger biomass particles. Anisotropy in heat transfer in radial and axial will be explored using different conductivities in radial and axial directions. The above models will be validated/tested on various fullscale industrial boilers. The current NO{sub x} modules will be modified to account for local CH, CH{sub 2}, and CH{sub 3} radicals chemistry, currently it is based on global chemistry. It may also be worth exploring the effect of enriched O{sub 2}/CO{sub 2} environment on carbon burnout and NO{sub x} concentration. The research objective of this study is to develop a 3-Dimensional Combustor Model for Biomass Co-firing and reburning applications using the Fluent Computational Fluid Dynamics Code.

  18. Dynamic modelling and analysis of space webs

    NASA Astrophysics Data System (ADS)

    Yu, Yang; Baoyin, HeXi; Li, JunFeng

    2011-04-01

    Future space missions demand operations on large flexible structures, for example, space webs, the lightweight cable nets deployable in space, which can serve as platforms for very large structures or be used to capture orbital objects. The interest in research on space webs is likely to increase in the future with the development of promising applications such as Furoshiki sat-ellite of JAXA, Robotic Geostationary Orbit Restorer (ROGER) of ESA and Grapple, Retrieve And Secure Payload (GRASP) of NASA. Unlike high-tensioned nets in civil engineering, space webs may be low-tensioned or tensionless, and extremely flexible, owing to the microgravity in the orbit and the lack of support components, which may cause computational difficulties. Mathematical models are necessary in the analysis of space webs, especially in the conceptual design and evaluation for prototypes. A full three-dimensional finite element (FE) model was developed in this work. Trivial truss elements were adopted to reduce the computational complexity. Considering cable is a compression-free material and its tensile stiffness is also variable, we introduced the cable material constitutive relationship to work out an accurate and feasible model for prototype analysis and design. In the static analysis, the stress distribution and global deformation of the webs were discussed to get access to the knowledge of strength of webs with different types of meshes. In the dynamic analysis, special attention was paid to the impact problem. The max stress and global deformation were investigated. The simulation results indicate the interesting phenomenon which may be worth further research.

  19. Accurate determination of the superfluid-insulator transition in the one-dimensional Bose-Hubbard model

    NASA Astrophysics Data System (ADS)

    Zakrzewski, Jakub; Delande, Dominique

    2008-11-01

    The quantum phase transition point between the insulator and the superfluid phase at unit filling factor of the infinite one-dimensional Bose-Hubbard model is numerically computed with a high accuracy. The method uses the infinite system version of the time evolving block decimation algorithm, here tested in a challenging case. We provide also the accurate estimate of the phase transition point at double occupancy.

  20. Accurate analytical method for the extraction of solar cell model parameters

    NASA Astrophysics Data System (ADS)

    Phang, J. C. H.; Chan, D. S. H.; Phillips, J. R.

    1984-05-01

    Single diode solar cell model parameters are rapidly extracted from experimental data by means of the presently derived analytical expressions. The parameter values obtained have a less than 5 percent error for most solar cells, in light of the extraction of model parameters for two cells of differing quality which were compared with parameters extracted by means of the iterative method.

  1. The Challenges to Coupling Dynamic Geospatial Models

    SciTech Connect

    Goldstein, N

    2006-06-23

    Many applications of modeling spatial dynamic systems focus on a single system and a single process, ignoring the geographic and systemic context of the processes being modeled. A solution to this problem is the coupled modeling of spatial dynamic systems. Coupled modeling is challenging for both technical reasons, as well as conceptual reasons. This paper explores the benefits and challenges to coupling or linking spatial dynamic models, from loose coupling, where information transfer between models is done by hand, to tight coupling, where two (or more) models are merged as one. To illustrate the challenges, a coupled model of Urbanization and Wildfire Risk is presented. This model, called Vesta, was applied to the Santa Barbara, California region (using real geospatial data), where Urbanization and Wildfires occur and recur, respectively. The preliminary results of the model coupling illustrate that coupled modeling can lead to insight into the consequences of processes acting on their own.

  2. Active appearance model and deep learning for more accurate prostate segmentation on MRI

    NASA Astrophysics Data System (ADS)

    Cheng, Ruida; Roth, Holger R.; Lu, Le; Wang, Shijun; Turkbey, Baris; Gandler, William; McCreedy, Evan S.; Agarwal, Harsh K.; Choyke, Peter; Summers, Ronald M.; McAuliffe, Matthew J.

    2016-03-01

    Prostate segmentation on 3D MR images is a challenging task due to image artifacts, large inter-patient prostate shape and texture variability, and lack of a clear prostate boundary specifically at apex and base levels. We propose a supervised machine learning model that combines atlas based Active Appearance Model (AAM) with a Deep Learning model to segment the prostate on MR images. The performance of the segmentation method is evaluated on 20 unseen MR image datasets. The proposed method combining AAM and Deep Learning achieves a mean Dice Similarity Coefficient (DSC) of 0.925 for whole 3D MR images of the prostate using axial cross-sections. The proposed model utilizes the adaptive atlas-based AAM model and Deep Learning to achieve significant segmentation accuracy.

  3. Fast and accurate Monte Carlo sampling of first-passage times from Wiener diffusion models

    PubMed Central

    Drugowitsch, Jan

    2016-01-01

    We present a new, fast approach for drawing boundary crossing samples from Wiener diffusion models. Diffusion models are widely applied to model choices and reaction times in two-choice decisions. Samples from these models can be used to simulate the choices and reaction times they predict. These samples, in turn, can be utilized to adjust the models’ parameters to match observed behavior from humans and other animals. Usually, such samples are drawn by simulating a stochastic differential equation in discrete time steps, which is slow and leads to biases in the reaction time estimates. Our method, instead, facilitates known expressions for first-passage time densities, which results in unbiased, exact samples and a hundred to thousand-fold speed increase in typical situations. In its most basic form it is restricted to diffusion models with symmetric boundaries and non-leaky accumulation, but our approach can be extended to also handle asymmetric boundaries or to approximate leaky accumulation. PMID:26864391

  4. Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

    SciTech Connect

    D’Adamo, Giuseppe; Pelissetto, Andrea; Pierleoni, Carlo

    2014-12-28

    A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmann inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.

  5. Accurate calculation of binding energies for molecular clusters - Assessment of different models

    NASA Astrophysics Data System (ADS)

    Friedrich, Joachim; Fiedler, Benjamin

    2016-06-01

    In this work we test different strategies to compute high-level benchmark energies for medium-sized molecular clusters. We use the incremental scheme to obtain CCSD(T)/CBS energies for our test set and carefully validate the accuracy for binding energies by statistical measures. The local errors of the incremental scheme are <1 kJ/mol. Since they are smaller than the basis set errors, we obtain higher total accuracy due to the applicability of larger basis sets. The final CCSD(T)/CBS benchmark values are ΔE = - 278.01 kJ/mol for (H2O)10, ΔE = - 221.64 kJ/mol for (HF)10, ΔE = - 45.63 kJ/mol for (CH4)10, ΔE = - 19.52 kJ/mol for (H2)20 and ΔE = - 7.38 kJ/mol for (H2)10 . Furthermore we test state-of-the-art wave-function-based and DFT methods. Our benchmark data will be very useful for critical validations of new methods. We find focal-point-methods for estimating CCSD(T)/CBS energies to be highly accurate and efficient. For foQ-i3CCSD(T)-MP2/TZ we get a mean error of 0.34 kJ/mol and a standard deviation of 0.39 kJ/mol.

  6. conSSert: Consensus SVM Model for Accurate Prediction of Ordered Secondary Structure.

    PubMed

    Kieslich, Chris A; Smadbeck, James; Khoury, George A; Floudas, Christodoulos A

    2016-03-28

    Accurate prediction of protein secondary structure remains a crucial step in most approaches to the protein-folding problem, yet the prediction of ordered secondary structure, specifically beta-strands, remains a challenge. We developed a consensus secondary structure prediction method, conSSert, which is based on support vector machines (SVM) and provides exceptional accuracy for the prediction of beta-strands with QE accuracy of over 0.82 and a Q2-EH of 0.86. conSSert uses as input probabilities for the three types of secondary structure (helix, strand, and coil) that are predicted by four top performing methods: PSSpred, PSIPRED, SPINE-X, and RAPTOR. conSSert was trained/tested using 4261 protein chains from PDBSelect25, and 8632 chains from PISCES. Further validation was performed using targets from CASP9, CASP10, and CASP11. Our data suggest that poor performance in strand prediction is likely a result of training bias and not solely due to the nonlocal nature of beta-sheet contacts. conSSert is freely available for noncommercial use as a webservice: http://ares.tamu.edu/conSSert/ . PMID:26928531

  7. A new coarse-grained model for E. coli cytoplasm: accurate calculation of the diffusion coefficient of proteins and observation of anomalous diffusion.

    PubMed

    Hasnain, Sabeeha; McClendon, Christopher L; Hsu, Monica T; Jacobson, Matthew P; Bandyopadhyay, Pradipta

    2014-01-01

    A new coarse-grained model of the E. coli cytoplasm is developed by describing the proteins of the cytoplasm as flexible units consisting of one or more spheres that follow Brownian dynamics (BD), with hydrodynamic interactions (HI) accounted for by a mean-field approach. Extensive BD simulations were performed to calculate the diffusion coefficients of three different proteins in the cellular environment. The results are in close agreement with experimental or previously simulated values, where available. Control simulations without HI showed that use of HI is essential to obtain accurate diffusion coefficients. Anomalous diffusion inside the crowded cellular medium was investigated with Fractional Brownian motion analysis, and found to be present in this model. By running a series of control simulations in which various forces were removed systematically, it was found that repulsive interactions (volume exclusion) are the main cause for anomalous diffusion, with a secondary contribution from HI. PMID:25180859

  8. Simplified versus geometrically accurate models of forefoot anatomy to predict plantar pressures: A finite element study.

    PubMed

    Telfer, Scott; Erdemir, Ahmet; Woodburn, James; Cavanagh, Peter R

    2016-01-25

    Integration of patient-specific biomechanical measurements into the design of therapeutic footwear has been shown to improve clinical outcomes in patients with diabetic foot disease. The addition of numerical simulations intended to optimise intervention design may help to build on these advances, however at present the time and labour required to generate and run personalised models of foot anatomy restrict their routine clinical utility. In this study we developed second-generation personalised simple finite element (FE) models of the forefoot with varying geometric fidelities. Plantar pressure predictions from barefoot, shod, and shod with insole simulations using simplified models were compared to those obtained from CT-based FE models incorporating more detailed representations of bone and tissue geometry. A simplified model including representations of metatarsals based on simple geometric shapes, embedded within a contoured soft tissue block with outer geometry acquired from a 3D surface scan was found to provide pressure predictions closest to the more complex model, with mean differences of 13.3kPa (SD 13.4), 12.52kPa (SD 11.9) and 9.6kPa (SD 9.3) for barefoot, shod, and insole conditions respectively. The simplified model design could be produced in <1h compared to >3h in the case of the more detailed model, and solved on average 24% faster. FE models of the forefoot based on simplified geometric representations of the metatarsal bones and soft tissue surface geometry from 3D surface scans may potentially provide a simulation approach with improved clinical utility, however further validity testing around a range of therapeutic footwear types is required. PMID:26708965

  9. A new geometric-based model to accurately estimate arm and leg inertial estimates.

    PubMed

    Wicke, Jason; Dumas, Geneviève A

    2014-06-01

    Segment estimates of mass, center of mass and moment of inertia are required input parameters to analyze the forces and moments acting across the joints. The objectives of this study were to propose a new geometric model for limb segments, to evaluate it against criterion values obtained from DXA, and to compare its performance to five other popular models. Twenty five female and 24 male college students participated in the study. For the criterion measures, the participants underwent a whole body DXA scan, and estimates for segment mass, center of mass location, and moment of inertia (frontal plane) were directly computed from the DXA mass units. For the new model, the volume was determined from two standing frontal and sagittal photographs. Each segment was modeled as a stack of slices, the sections of which were ellipses if they are not adjoining another segment and sectioned ellipses if they were adjoining another segment (e.g. upper arm and trunk). Length of axes of the ellipses was obtained from the photographs. In addition, a sex-specific, non-uniform density function was developed for each segment. A series of anthropometric measurements were also taken by directly following the definitions provided of the different body segment models tested, and the same parameters determined for each model. Comparison of models showed that estimates from the new model were consistently closer to the DXA criterion than those from the other models, with an error of less than 5% for mass and moment of inertia and less than about 6% for center of mass location. PMID:24735506

  10. Generalized Stoner-Wohlfarth model accurately describing the switching processes in pseudo-single ferromagnetic particles

    SciTech Connect

    Cimpoesu, Dorin Stoleriu, Laurentiu; Stancu, Alexandru

    2013-12-14

    We propose a generalized Stoner-Wohlfarth (SW) type model to describe various experimentally observed angular dependencies of the switching field in non-single-domain magnetic particles. Because the nonuniform magnetic states are generally characterized by complicated spin configurations with no simple analytical description, we maintain the macrospin hypothesis and we phenomenologically include the effects of nonuniformities only in the anisotropy energy, preserving as much as possible the elegance of SW model, the concept of critical curve and its geometric interpretation. We compare the results obtained with our model with full micromagnetic simulations in order to evaluate the performance and limits of our approach.

  11. Accurate Fabrication of Hydroxyapatite Bone Models with Porous Scaffold Structures by Using Stereolithography

    NASA Astrophysics Data System (ADS)

    Maeda, Chiaki; Tasaki, Satoko; Kirihara, Soshu

    2011-05-01

    Computer graphic models of bioscaffolds with four-coordinate lattice structures of solid rods in artificial bones were designed by using a computer aided design. The scaffold models composed of acryl resin with hydroxyapatite particles at 45vol. % were fabricated by using stereolithography of a computer aided manufacturing. After dewaxing and sintering heat treatment processes, the ceramics scaffold models with four-coordinate lattices and fine hydroxyapatite microstructures were obtained successfully. By using a computer aided analysis, it was found that bio-fluids could flow extensively inside the sintered scaffolds. This result shows that the lattice structures will realize appropriate bio-fluid circulations and promote regenerations of new bones.

  12. Hydration dynamics near a model protein surface

    SciTech Connect

    Russo, Daniela; Hura, Greg; Head-Gordon, Teresa

    2003-09-01

    The evolution of water dynamics from dilute to very high concentration solutions of a prototypical hydrophobic amino acid with its polar backbone, N-acetyl-leucine-methylamide (NALMA), is studied by quasi-elastic neutron scattering and molecular dynamics simulation for both the completely deuterated and completely hydrogenated leucine monomer. We observe several unexpected features in the dynamics of these biological solutions under ambient conditions. The NALMA dynamics shows evidence of de Gennes narrowing, an indication of coherent long timescale structural relaxation dynamics. The translational water dynamics are analyzed in a first approximation with a jump diffusion model. At the highest solute concentrations, the hydration water dynamics is significantly suppressed and characterized by a long residential time and a slow diffusion coefficient. The analysis of the more dilute concentration solutions takes into account the results of the 2.0M solution as a model of the first hydration shell. Subtracting the first hydration layer based on the 2.0M spectra, the translational diffusion dynamics is still suppressed, although the rotational relaxation time and residential time are converged to bulk-water values. Molecular dynamics analysis shows spatially heterogeneous dynamics at high concentration that becomes homogeneous at more dilute concentrations. We discuss the hydration dynamics results of this model protein system in the context of glassy systems, protein function, and protein-protein interfaces.

  13. Benchmarking of Planning Models Using Recorded Dynamics

    SciTech Connect

    Huang, Zhenyu; Yang, Bo; Kosterev, Dmitry

    2009-03-15

    Power system planning extensively uses model simulation to understand the dynamic behaviors and determine the operating limits of a power system. Model quality is key to the safety and reliability of electricity delivery. Planning model benchmarking, or model validation, has been one of the central topics in power engineering studies for years. As model validation aims at obtaining reasonable models to represent dynamic behavior of power system components, it has been essential to validate models against actual measurements. The development of phasor technology provides such measurements and represents a new opportunity for model validation as phasor measurements can capture power system dynamics with high-speed, time-synchronized data. Previously, methods for rigorous comparison of model simulation and recorded dynamics have been developed and applied to quantify model quality of power plants in the Western Electricity Coordinating Council (WECC). These methods can locate model components which need improvement. Recent work continues this effort and focuses on how model parameters may be calibrated to match recorded dynamics after the problematic model components are identified. A calibration method using Extended Kalman Filter technique is being developed. This paper provides an overview of prior work on model validation and presents new development on the calibration method and initial results of model parameter calibration.

  14. Empirical approaches to more accurately predict benthic-pelagic coupling in biogeochemical ocean models

    NASA Astrophysics Data System (ADS)

    Dale, Andy; Stolpovsky, Konstantin; Wallmann, Klaus

    2016-04-01

    The recycling and burial of biogenic material in the sea floor plays a key role in the regulation of ocean chemistry. Proper consideration of these processes in ocean biogeochemical models is becoming increasingly recognized as an important step in model validation and prediction. However, the rate of organic matter remineralization in sediments and the benthic flux of redox-sensitive elements are difficult to predict a priori. In this communication, examples of empirical benthic flux models that can be coupled to earth system models to predict sediment-water exchange in the open ocean are presented. Large uncertainties hindering further progress in this field include knowledge of the reactivity of organic carbon reaching the sediment, the importance of episodic variability in bottom water chemistry and particle rain rates (for both the deep-sea and margins) and the role of benthic fauna. How do we meet the challenge?

  15. A model for the accurate computation of the lateral scattering of protons in water.

    PubMed

    Bellinzona, E V; Ciocca, M; Embriaco, A; Ferrari, A; Fontana, A; Mairani, A; Parodi, K; Rotondi, A; Sala, P; Tessonnier, T

    2016-02-21

    A pencil beam model for the calculation of the lateral scattering in water of protons for any therapeutic energy and depth is presented. It is based on the full Molière theory, taking into account the energy loss and the effects of mixtures and compounds. Concerning the electromagnetic part, the model has no free parameters and is in very good agreement with the FLUKA Monte Carlo (MC) code. The effects of the nuclear interactions are parametrized with a two-parameter tail function, adjusted on MC data calculated with FLUKA. The model, after the convolution with the beam and the detector response, is in agreement with recent proton data in water from HIT. The model gives results with the same accuracy of the MC codes based on Molière theory, with a much shorter computing time. PMID:26808380

  16. A model for the accurate computation of the lateral scattering of protons in water

    NASA Astrophysics Data System (ADS)

    Bellinzona, E. V.; Ciocca, M.; Embriaco, A.; Ferrari, A.; Fontana, A.; Mairani, A.; Parodi, K.; Rotondi, A.; Sala, P.; Tessonnier, T.

    2016-02-01

    A pencil beam model for the calculation of the lateral scattering in water of protons for any therapeutic energy and depth is presented. It is based on the full Molière theory, taking into account the energy loss and the effects of mixtures and compounds. Concerning the electromagnetic part, the model has no free parameters and is in very good agreement with the FLUKA Monte Carlo (MC) code. The effects of the nuclear interactions are parametrized with a two-parameter tail function, adjusted on MC data calculated with FLUKA. The model, after the convolution with the beam and the detector response, is in agreement with recent proton data in water from HIT. The model gives results with the same accuracy of the MC codes based on Molière theory, with a much shorter computing time.

  17. A Two-Phase Space Resection Model for Accurate Topographic Reconstruction from Lunar Imagery with PushbroomScanners

    PubMed Central

    Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen

    2016-01-01

    Exterior orientation parameters’ (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang’E-1, compared to the existing space resection model. PMID:27077855

  18. A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

    PubMed

    Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

    2015-09-01

    Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed. PMID:26121186

  19. A Two-Phase Space Resection Model for Accurate Topographic Reconstruction from Lunar Imagery with PushbroomScanners.

    PubMed

    Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen

    2016-01-01

    Exterior orientation parameters' (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang'E-1, compared to the existing space resection model. PMID:27077855

  20. Making it Easy to Construct Accurate Hydrological Models that Exploit High Performance Computers (Invited)

    NASA Astrophysics Data System (ADS)

    Kees, C. E.; Farthing, M. W.; Terrel, A.; Certik, O.; Seljebotn, D.

    2013-12-01

    This presentation will focus on two barriers to progress in the hydrological modeling community, and research and development conducted to lessen or eliminate them. The first is a barrier to sharing hydrological models among specialized scientists that is caused by intertwining the implementation of numerical methods with the implementation of abstract numerical modeling information. In the Proteus toolkit for computational methods and simulation, we have decoupled these two important parts of computational model through separate "physics" and "numerics" interfaces. More recently we have begun developing the Strong Form Language for easy and direct representation of the mathematical model formulation in a domain specific language embedded in Python. The second major barrier is sharing ANY scientific software tools that have complex library or module dependencies, as most parallel, multi-physics hydrological models must have. In this setting, users and developer are dependent on an entire distribution, possibly depending on multiple compilers and special instructions depending on the environment of the target machine. To solve these problem we have developed, hashdist, a stateless package management tool and a resulting portable, open source scientific software distribution.

  1. A Fibre-Reinforced Poroviscoelastic Model Accurately Describes the Biomechanical Behaviour of the Rat Achilles Tendon

    PubMed Central

    Heuijerjans, Ashley; Matikainen, Marko K.; Julkunen, Petro; Eliasson, Pernilla; Aspenberg, Per; Isaksson, Hanna

    2015-01-01

    Background Computational models of Achilles tendons can help understanding how healthy tendons are affected by repetitive loading and how the different tissue constituents contribute to the tendon’s biomechanical response. However, available models of Achilles tendon are limited in their description of the hierarchical multi-structural composition of the tissue. This study hypothesised that a poroviscoelastic fibre-reinforced model, previously successful in capturing cartilage biomechanical behaviour, can depict the biomechanical behaviour of the rat Achilles tendon found experimentally. Materials and Methods We developed a new material model of the Achilles tendon, which considers the tendon’s main constituents namely: water, proteoglycan matrix and collagen fibres. A hyperelastic formulation of the proteoglycan matrix enabled computations of large deformations of the tendon, and collagen fibres were modelled as viscoelastic. Specimen-specific finite element models were created of 9 rat Achilles tendons from an animal experiment and simulations were carried out following a repetitive tensile loading protocol. The material model parameters were calibrated against data from the rats by minimising the root mean squared error (RMS) between experimental force data and model output. Results and Conclusions All specimen models were successfully fitted to experimental data with high accuracy (RMS 0.42-1.02). Additional simulations predicted more compliant and soft tendon behaviour at reduced strain-rates compared to higher strain-rates that produce a stiff and brittle tendon response. Stress-relaxation simulations exhibited strain-dependent stress-relaxation behaviour where larger strains produced slower relaxation rates compared to smaller strain levels. Our simulations showed that the collagen fibres in the Achilles tendon are the main load-bearing component during tensile loading, where the orientation of the collagen fibres plays an important role for the tendon

  2. How accurate are polymer models in the analysis of Förster resonance energy transfer experiments on proteins?

    NASA Astrophysics Data System (ADS)

    O'Brien, Edward P.; Morrison, Greg; Brooks, Bernard R.; Thirumalai, D.

    2009-03-01

    Single molecule Förster resonance energy transfer (FRET) experiments are used to infer the properties of the denatured state ensemble (DSE) of proteins. From the measured average FRET efficiency, ⟨E⟩, the distance distribution P(R ) is inferred by assuming that the DSE can be described as a polymer. The single parameter in the appropriate polymer model (Gaussian chain, wormlike chain, or self-avoiding walk) for P(R ) is determined by equating the calculated and measured ⟨E⟩. In order to assess the accuracy of this "standard procedure," we consider the generalized Rouse model (GRM), whose properties [⟨E⟩ and P(R )] can be analytically computed, and the Molecular Transfer Model for protein L for which accurate simulations can be carried out as a function of guanadinium hydrochloride (GdmCl) concentration. Using the precisely computed ⟨E⟩ for the GRM and protein L, we infer P(R ) using the standard procedure. We find that the mean end-to-end distance can be accurately inferred (less than 10% relative error) using ⟨E⟩ and polymer models for P(R ). However, the value extracted for the radius of gyration (Rg) and the persistence length (lp) are less accurate. For protein L, the errors in the inferred properties increase as the GdmCl concentration increases for all polymer models. The relative error in the inferred Rg and lp, with respect to the exact values, can be as large as 25% at the highest GdmCl concentration. We propose a self-consistency test, requiring measurements of ⟨E⟩ by attaching dyes to different residues in the protein, to assess the validity of describing DSE using the Gaussian model. Application of the self-consistency test to the GRM shows that even for this simple model, which exhibits an order→disorder transition, the Gaussian P(R ) is inadequate. Analysis of experimental data of FRET efficiencies with dyes at several locations for the cold shock protein, and simulations results for protein L, for which accurate FRET

  3. Physical resist models and their calibration: their readiness for accurate EUV lithography simulation

    NASA Astrophysics Data System (ADS)

    Klostermann, U. K.; Mülders, T.; Schmöller, T.; Lorusso, G. F.; Hendrickx, E.

    2010-04-01

    In this paper, we discuss the performance of EUV resist models in terms of predictive accuracy, and we assess the readiness of the corresponding model calibration methodology. The study is done on an extensive OPC data set collected at IMEC for the ShinEtsu resist SEVR-59 on the ASML EUV Alpha Demo Tool (ADT), with the data set including more than thousand CD values. We address practical aspects such as the speed of calibration and selection of calibration patterns. The model is calibrated on 12 process window data series varying in pattern width (32, 36, 40 nm), orientation (H, V) and pitch (dense, isolated). The minimum measured feature size at nominal process condition is a 32 nm CD at a dense pitch of 64 nm. Mask metrology is applied to verify and eventually correct nominal width of the drawn CD. Cross-sectional SEM information is included in the calibration to tune the simulated resist loss and sidewall angle. The achieved calibration RMS is ~ 1.0 nm. We show what elements are important to obtain a well calibrated model. We discuss the impact of 3D mask effects on the Bossung tilt. We demonstrate that a correct representation of the flare level during the calibration is important to achieve a high predictability at various flare conditions. Although the model calibration is performed on a limited subset of the measurement data (one dimensional structures only), its accuracy is validated based on a large number of OPC patterns (at nominal dose and focus conditions) not included in the calibration; validation RMS results as small as 1 nm can be reached. Furthermore, we study the model's extendibility to two-dimensional end of line (EOL) structures. Finally, we correlate the experimentally observed fingerprint of the CD uniformity to a model, where EUV tool specific signatures are taken into account.

  4. Use of human in vitro skin models for accurate and ethical risk assessment: metabolic considerations.

    PubMed

    Hewitt, Nicola J; Edwards, Robert J; Fritsche, Ellen; Goebel, Carsten; Aeby, Pierre; Scheel, Julia; Reisinger, Kerstin; Ouédraogo, Gladys; Duche, Daniel; Eilstein, Joan; Latil, Alain; Kenny, Julia; Moore, Claire; Kuehnl, Jochen; Barroso, Joao; Fautz, Rolf; Pfuhler, Stefan

    2013-06-01

    Several human skin models employing primary cells and immortalized cell lines used as monocultures or combined to produce reconstituted 3D skin constructs have been developed. Furthermore, these models have been included in European genotoxicity and sensitization/irritation assay validation projects. In order to help interpret data, Cosmetics Europe (formerly COLIPA) facilitated research projects that measured a variety of defined phase I and II enzyme activities and created a complete proteomic profile of xenobiotic metabolizing enzymes (XMEs) in native human skin and compared them with data obtained from a number of in vitro models of human skin. Here, we have summarized our findings on the current knowledge of the metabolic capacity of native human skin and in vitro models and made an overall assessment of the metabolic capacity from gene expression, proteomic expression, and substrate metabolism data. The known low expression and function of phase I enzymes in native whole skin were reflected in the in vitro models. Some XMEs in whole skin were not detected in in vitro models and vice versa, and some major hepatic XMEs such as cytochrome P450-monooxygenases were absent or measured only at very low levels in the skin. Conversely, despite varying mRNA and protein levels of phase II enzymes, functional activity of glutathione S-transferases, N-acetyltransferase 1, and UDP-glucuronosyltransferases were all readily measurable in whole skin and in vitro skin models at activity levels similar to those measured in the liver. These projects have enabled a better understanding of the contribution of XMEs to toxicity endpoints. PMID:23539547

  5. Fast MS/MS acquisition without dynamic exclusion enables precise and accurate quantification of proteome by MS/MS fragment intensity

    PubMed Central

    Zhang, Shen; Wu, Qi; Shan, Yichu; Zhao, Qun; Zhao, Baofeng; Weng, Yejing; Sui, Zhigang; Zhang, Lihua; Zhang, Yukui

    2016-01-01

    Most currently proteomic studies use data-dependent acquisition with dynamic exclusion to identify and quantify the peptides generated by the digestion of biological sample. Although dynamic exclusion permits more identifications and higher possibility to find low abundant proteins, stochastic and irreproducible precursor ion selection caused by dynamic exclusion limit the quantification capabilities, especially for MS/MS based quantification. This is because a peptide is usually triggered for fragmentation only once due to dynamic exclusion. Therefore the fragment ions used for quantification only reflect the peptide abundances at that given time point. Here, we propose a strategy of fast MS/MS acquisition without dynamic exclusion to enable precise and accurate quantification of proteome by MS/MS fragment intensity. The results showed comparable proteome identification efficiency compared to the traditional data-dependent acquisition with dynamic exclusion, better quantitative accuracy and reproducibility regardless of label-free based quantification or isobaric labeling based quantification. It provides us with new insights to fully explore the potential of modern mass spectrometers. This strategy was applied to the relative quantification of two human disease cell lines, showing great promises for quantitative proteomic applications. PMID:27198003

  6. Equation-free mechanistic ecosystem forecasting using empirical dynamic modeling

    PubMed Central

    Ye, Hao; Beamish, Richard J.; Glaser, Sarah M.; Grant, Sue C. H.; Hsieh, Chih-hao; Richards, Laura J.; Schnute, Jon T.; Sugihara, George

    2015-01-01

    It is well known that current equilibrium-based models fall short as predictive descriptions of natural ecosystems, and particularly of fisheries systems that exhibit nonlinear dynamics. For example, model parameters assumed to be fixed constants may actually vary in time, models may fit well to existing data but lack out-of-sample predictive skill, and key driving variables may be misidentified due to transient (mirage) correlations that are common in nonlinear systems. With these frailties, it is somewhat surprising that static equilibrium models continue to be widely used. Here, we examine empirical dynamic modeling (EDM) as an alternative to imposed model equations and that accommodates both nonequilibrium dynamics and nonlinearity. Using time series from nine stocks of sockeye salmon (Oncorhynchus nerka) from the Fraser River system in British Columbia, Canada, we perform, for the the first time to our knowledge, real-data comparison of contemporary fisheries models with equivalent EDM formulations that explicitly use spawning stock and environmental variables to forecast recruitment. We find that EDM models produce more accurate and precise forecasts, and unlike extensions of the classic Ricker spawner–recruit equation, they show significant improvements when environmental factors are included. Our analysis demonstrates the strategic utility of EDM for incorporating environmental influences into fisheries forecasts and, more generally, for providing insight into how environmental factors can operate in forecast models, thus paving the way for equation-free mechanistic forecasting to be applied in management contexts. PMID:25733874

  7. Equation-free mechanistic ecosystem forecasting using empirical dynamic modeling.

    PubMed

    Ye, Hao; Beamish, Richard J; Glaser, Sarah M; Grant, Sue C H; Hsieh, Chih-Hao; Richards, Laura J; Schnute, Jon T; Sugihara, George

    2015-03-31

    It is well known that current equilibrium-based models fall short as predictive descriptions of natural ecosystems, and particularly of fisheries systems that exhibit nonlinear dynamics. For example, model parameters assumed to be fixed constants may actually vary in time, models may fit well to existing data but lack out-of-sample predictive skill, and key driving variables may be misidentified due to transient (mirage) correlations that are common in nonlinear systems. With these frailties, it is somewhat surprising that static equilibrium models continue to be widely used. Here, we examine empirical dynamic modeling (EDM) as an alternative to imposed model equations and that accommodates both nonequilibrium dynamics and nonlinearity. Using time series from nine stocks of sockeye salmon (Oncorhynchus nerka) from the Fraser River system in British Columbia, Canada, we perform, for the the first time to our knowledge, real-data comparison of contemporary fisheries models with equivalent EDM formulations that explicitly use spawning stock and environmental variables to forecast recruitment. We find that EDM models produce more accurate and precise forecasts, and unlike extensions of the classic Ricker spawner-recruit equation, they show significant improvements when environmental factors are included. Our analysis demonstrates the strategic utility of EDM for incorporating environmental influences into fisheries forecasts and, more generally, for providing insight into how environmental factors can operate in forecast models, thus paving the way for equation-free mechanistic forecasting to be applied in management contexts. PMID:25733874

  8. Map-based models in neuronal dynamics

    NASA Astrophysics Data System (ADS)

    Ibarz, B.; Casado, J. M.; Sanjuán, M. A. F.

    2011-04-01

    Ever since the pioneering work of Hodgkin and Huxley, biological neuron models have consisted of ODEs representing the evolution of the transmembrane voltage and the dynamics of ionic conductances. It is only recently that discrete dynamical systems-also known as maps-have begun to receive attention as valid phenomenological neuron models. The present review tries to provide a coherent perspective of map-based biological neuron models, describing their dynamical properties; stressing the similarities and differences, both among them and in relation to continuous-time models; exploring their behavior in networks; and examining their wide-ranging possibilities of application in computational neuroscience.

  9. Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential.

    PubMed

    Qu, Xiaohui; Persson, Kristin A

    2016-09-13

    A scheme to model the dependence of a solute redox potential on the supporting electrolyte is proposed, and the results are compared to experimental observations and other reported theoretical models. An improved agreement with experiment is exhibited if the effect of the supporting electrolyte on the redox potential is modeled through a concentration change induced via ion pair formation with the salt, rather than by only considering the direct impact on the redox potential of the solute itself. To exemplify the approach, the scheme is applied to the concentration-dependent redox potential of select molecules proposed for nonaqueous flow batteries. However, the methodology is general and enables rational computational electrolyte design through tuning of the operating window of electrochemical systems by shifting the redox potential of its solutes; including potentially both salts as well as redox active molecules. PMID:27500744

  10. A phenomenological model of myelinated nerve with a dynamic threshold.

    PubMed

    Morse, R P; Allingham, D; Stocks, N G

    2015-10-01

    To evaluate coding strategies for cochlear implants a model of the human cochlear nerve is required. Nerve models based on voltage-clamp experiments, such as the Frankenhaeuser-Huxley model of myelinated nerve, can have over forty parameters and are not amenable for fitting to physiological data from a different animal or type of nerve. Phenomenological nerve models, such as leaky integrate-and-fire (LIF) models, have fewer parameters but have not been validated with a wide range of stimuli. In the absence of substantial cochlear nerve data, we have used data from a toad sciatic nerve for validation (50 Hz to 2 kHz with levels up to 20 dB above threshold). We show that the standard LIF model with fixed refractory properties and a single set of parameters cannot adequately predict the toad rate-level functions. Given the deficiency of this standard model, we have abstracted the dynamics of the sodium inactivation variable in the Frankenhaeuser-Huxley model to develop a phenomenological LIF model with a dynamic threshold. This nine-parameter model predicts the physiological rate-level functions much more accurately than the standard LIF model. Because of the low number of parameters, we expect to be able to optimize the model parameters so that the model is more appropriate for cochlear implant simulations. PMID:26141642

  11. Fast and accurate modeling of molecular atomization energies with machine learning.

    PubMed

    Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert; von Lilienfeld, O Anatole

    2012-02-01

    We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a nonlinear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross validation over more than seven thousand organic molecules yields a mean absolute error of ∼10  kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves. PMID:22400967

  12. Multicomponent aerosol dynamics model UHMA: model development and validation

    NASA Astrophysics Data System (ADS)

    Korhonen, H.; Lehtinen, K. E. J.; Kulmala, M.

    2004-05-01

    A size-segregated aerosol dynamics model UHMA (University of Helsinki Multicomponent Aerosol model) was developed for studies of multicomponent tropospheric aerosol particles. The model includes major aerosol microphysical processes in the atmosphere with a focus on new particle formation and growth; thus it incorporates particle coagulation and multicomponent condensation, applying a revised treatment of condensation flux onto free molecular regime particles and the activation of nanosized clusters by organic vapours (Nano-Köhler theory), as well as recent parameterizations for binary H2SO4-H2O and ternary H2SO4-NH3-H2O homogeneous nucleation and dry deposition. The representation of particle size distribution can be chosen from three sectional methods: the hybrid method, the moving center method, and the retracking method in which moving sections are retracked to a fixed grid after a certain time interval. All these methods can treat particle emissions and atmospheric transport consistently, and are therefore suitable for use in large scale atmospheric models. In a test simulation against an accurate high resolution solution, all the methods showed reasonable treatment of new particle formation with 20 size sections although the hybrid and the retracking methods suffered from artificial widening of the distribution. The moving center approach, on the other hand, showed extra dents in the particle size distribution and failed to predict the onset of detectable particle formation. In a separate test simulation of an observed nucleation event, the model captured the key qualitative behaviour of the system well. Furthermore, its prediction of the organic volume fraction in newly formed particles, suggesting values as high as 0.5 for 3-4 nm particles and approximately 0.8 for 10 nm particles, agrees with recent indirect composition measurements.

  13. Dynamic Coupling of Alaska Based Ecosystem and Geophysical Models into an Integrated Model

    NASA Astrophysics Data System (ADS)

    Bennett, A.; Carman, T. B.

    2012-12-01

    As scientific models and the challenges they address have grown in complexity and scope, so has interest in dynamically coupling or integrating these models. Dynamic model coupling presents software engineering challenges stemming from differences in model architectures, differences in development styles between modeling groups, and memory and run time performance concerns. The Alaska Integrated Ecosystem Modeling (AIEM) project aims to dynamically couple three independently developed scientific models so that each model can exchange run-time data with each of the other models. The models being coupled are a stochastic fire dynamics model (ALFRESCO), a permafrost model (GIPL), and a soil and vegetation model (DVM-DOS-TEM). The scientific research objectives of the AIEM project are to: 1) use the coupled models for increasing our understanding of climate change and other stressors on landscape level physical and ecosystem processes, and; 2) provide support for resource conservation planning and decision making. The objectives related to the computer models themselves are modifiability, maintainability, and performance of the coupled and individual models. Modifiability and maintainability are especially important in a research context because source codes must be continually adapted to address new scientific concepts. Performance is crucial to delivering results in a timely manner. To achieve the objectives while addressing the challenges in dynamic model coupling, we have designed an architecture that emphasizes high cohesion for each individual model and loose coupling between the models. Each model will retain the ability to run independently, or to be available as a linked library to the coupled model. Performance is facilitated by parallelism in the spatial dimension. With close collaboration among modeling groups, the methodology described here has demonstrated the feasibility of coupling complex ecological and geophysical models to provide managers with more

  14. [Review of dynamic global vegetation models (DGVMs)].

    PubMed

    Che, Ming-Liang; Chen, Bao-Zhang; Wang, Ying; Guo, Xiang-Yun

    2014-01-01

    Dynamic global vegetation model (DGVM) is an important and efficient tool for study on the terrestrial carbon circle processes and vegetation dynamics. This paper reviewed the development history of DGVMs, introduced the basic structure of DGVMs, and the outlines of several world-widely used DGVMs, including CLM-DGVM, LPJ, IBIS and SEIB. The shortages of the description of dynamic vegetation mechanisms in the current DGVMs were proposed, including plant functional types (PFT) scheme, vegetation competition, disturbance, and phenology. Then the future research directions of DGVMs were pointed out, i. e. improving the PFT scheme, refining the vegetation dynamic mechanism, and implementing a model inter-comparison project. PMID:24765870

  15. Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers

    NASA Astrophysics Data System (ADS)

    Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

    2014-01-01

    We present the first truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems with finite band gaps of sizes that were previously impossible with this degree of accuracy. By avoiding global communications, we provide a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wave functions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 101 952 atoms on 23 328 processors, with a wall-clock time of the order of 1 min per molecular dynamics time step and numerical error on the forces of less than 7×10-4 Ha/Bohr.

  16. Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers

    SciTech Connect

    Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

    2014-01-01

    We present the first truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems with finite band gaps of sizes that were previously impossible with this degree of accuracy. By avoiding global communications, we provide a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wave functions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 101 952 atoms on 23 328 processors, with a wall-clock time of the order of 1 min per molecular dynamics time step and numerical error on the forces of less than 7x10-4 Ha/Bohr.

  17. Improved image quality in pinhole SPECT by accurate modeling of the point spread function in low magnification systems

    SciTech Connect

    Pino, Francisco; Roé, Nuria; Aguiar, Pablo; Falcon, Carles; Ros, Domènec; Pavía, Javier

    2015-02-15

    Purpose: Single photon emission computed tomography (SPECT) has become an important noninvasive imaging technique in small-animal research. Due to the high resolution required in small-animal SPECT systems, the spatially variant system response needs to be included in the reconstruction algorithm. Accurate modeling of the system response should result in a major improvement in the quality of reconstructed images. The aim of this study was to quantitatively assess the impact that an accurate modeling of spatially variant collimator/detector response has on image-quality parameters, using a low magnification SPECT system equipped with a pinhole collimator and a small gamma camera. Methods: Three methods were used to model the point spread function (PSF). For the first, only the geometrical pinhole aperture was included in the PSF. For the second, the septal penetration through the pinhole collimator was added. In the third method, the measured intrinsic detector response was incorporated. Tomographic spatial resolution was evaluated and contrast, recovery coefficients, contrast-to-noise ratio, and noise were quantified using a custom-built NEMA NU 4–2008 image-quality phantom. Results: A high correlation was found between the experimental data corresponding to intrinsic detector response and the fitted values obtained by means of an asymmetric Gaussian distribution. For all PSF models, resolution improved as the distance from the point source to the center of the field of view increased and when the acquisition radius diminished. An improvement of resolution was observed after a minimum of five iterations when the PSF modeling included more corrections. Contrast, recovery coefficients, and contrast-to-noise ratio were better for the same level of noise in the image when more accurate models were included. Ring-type artifacts were observed when the number of iterations exceeded 12. Conclusions: Accurate modeling of the PSF improves resolution, contrast, and recovery

  18. Accurate high-resolution measurements of 3-D tissue dynamics with registration-enhanced displacement encoded MRI.

    PubMed

    Gomez, Arnold D; Merchant, Samer S; Hsu, Edward W

    2014-06-01

    Displacement fields are important to analyze deformation, which is associated with functional and material tissue properties often used as indicators of health. Magnetic resonance imaging (MRI) techniques like DENSE and image registration methods like Hyperelastic Warping have been used to produce pixel-level deformation fields that are desirable in high-resolution analysis. However, DENSE can be complicated by challenges associated with image phase unwrapping, in particular offset determination. On the other hand, Hyperelastic Warping can be hampered by low local image contrast. The current work proposes a novel approach for measuring tissue displacement with both DENSE and Hyperelastic Warping, incorporating physically accurate displacements obtained by the latter to improve phase characterization in DENSE. The validity of the proposed technique is demonstrated using numerical and physical phantoms, and in vivo small animal cardiac MRI. PMID:24771572

  19. Accurate High-Resolution Measurements of 3-D Tissue Dynamics With Registration-Enhanced Displacement Encoded MRI

    PubMed Central

    Merchant, Samer S.; Hsu, Edward W.

    2014-01-01

    Displacement fields are important to analyze deformation, which is associated with functional and material tissue properties often used as indicators of health. Magnetic resonance imaging (MRI) techniques like DENSE and image registration methods like Hyperelastic Warping have been used to produce pixel-level deformation fields that are desirable in high-resolution analysis. However, DENSE can be complicated by challenges associated with image phase unwrapping, in particular offset determination. On the other hand, Hyperelastic Warping can be hampered by low local image contrast. The current work proposes a novel approach for measuring tissue displacement with both DENSE and Hyperelastic Warping, incorporating physically accurate displacements obtained by the latter to improve phase characterization in DENSE. The validity of the proposed technique is demonstrated using numerical and physical phantoms, and in vivo small animal cardiac MRI. PMID:24771572

  20. The Effects of Video Modeling with Voiceover Instruction on Accurate Implementation of Discrete-Trial Instruction

    ERIC Educational Resources Information Center

    Vladescu, Jason C.; Carroll, Regina; Paden, Amber; Kodak, Tiffany M.

    2012-01-01

    The present study replicates and extends previous research on the use of video modeling (VM) with voiceover instruction to train staff to implement discrete-trial instruction (DTI). After staff trainees reached the mastery criterion when teaching an adult confederate with VM, they taught a child with a developmental disability using DTI. The…

  1. Accurate prediction of the refractive index of polymers using first principles and data modeling

    NASA Astrophysics Data System (ADS)

    Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes

    Organic polymers with a high refractive index (RI) have recently attracted considerable interest due to their potential application in optical and optoelectronic devices. The ability to tailor the molecular structure of polymers is the key to increasing the accessible RI values. Our work concerns the creation of predictive in silico models for the optical properties of organic polymers, the screening of large-scale candidate libraries, and the mining of the resulting data to extract the underlying design principles that govern their performance. This work was set up to guide our experimentalist partners and allow them to target the most promising candidates. Our model is based on the Lorentz-Lorenz equation and thus includes the polarizability and number density values for each candidate. For the former, we performed a detailed benchmark study of different density functionals, basis sets, and the extrapolation scheme towards the polymer limit. For the number density we devised an exceedingly efficient machine learning approach to correlate the polymer structure and the packing fraction in the bulk material. We validated the proposed RI model against the experimentally known RI values of 112 polymers. We could show that the proposed combination of physical and data modeling is both successful and highly economical to characterize a wide range of organic polymers, which is a prerequisite for virtual high-throughput screening.

  2. Faster and more accurate graphical model identification of tandem mass spectra using trellises

    PubMed Central

    Wang, Shengjie; Halloran, John T.; Bilmes, Jeff A.; Noble, William S.

    2016-01-01

    Tandem mass spectrometry (MS/MS) is the dominant high throughput technology for identifying and quantifying proteins in complex biological samples. Analysis of the tens of thousands of fragmentation spectra produced by an MS/MS experiment begins by assigning to each observed spectrum the peptide that is hypothesized to be responsible for generating the spectrum. This assignment is typically done by searching each spectrum against a database of peptides. To our knowledge, all existing MS/MS search engines compute scores individually between a given observed spectrum and each possible candidate peptide from the database. In this work, we use a trellis, a data structure capable of jointly representing a large set of candidate peptides, to avoid redundantly recomputing common sub-computations among different candidates. We show how trellises may be used to significantly speed up existing scoring algorithms, and we theoretically quantify the expected speedup afforded by trellises. Furthermore, we demonstrate that compact trellis representations of whole sets of peptides enables efficient discriminative learning of a dynamic Bayesian network for spectrum identification, leading to greatly improved spectrum identification accuracy. Contact: bilmes@uw.edu or william-noble@uw.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27307634

  3. Benchmarking of a New Finite Volume Shallow Water Code for Accurate Tsunami Modelling

    NASA Astrophysics Data System (ADS)

    Reis, Claudia; Clain, Stephane; Figueiredo, Jorge; Baptista, Maria Ana; Miranda, Jorge Miguel

    2015-04-01

    Finite volume methods used to solve the shallow-water equation with source terms receive great attention on the two last decades due to its fundamental properties: the built-in conservation property, the capacity to treat correctly discontinuities and the ability to handle complex bathymetry configurations preserving the some steady-state configuration (well-balanced scheme). Nevertheless, it is still a challenge to build an efficient numerical scheme, with very few numerical artifacts (e.g. numerical diffusion) which can be used in an operational environment, and are able to better capture the dynamics of the wet-dry interface and the physical phenomenon that occur in the inundation area. We present here a new finite volume code and benchmark it against analytical and experimental results, and we test the performance of the code in the complex topographic of the Tagus Estuary, close to Lisbon, Portugal. This work is funded by the Portugal-France research agreement, through the research project FCT-ANR/MAT-NAN/0122/2012.

  4. The development and verification of a highly accurate collision prediction model for automated noncoplanar plan delivery

    SciTech Connect

    Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke

    2015-11-15

    Purpose: Significant dosimetric benefits had been previously demonstrated in highly noncoplanar treatment plans. In this study, the authors developed and verified an individualized collision model for the purpose of delivering highly noncoplanar radiotherapy and tested the feasibility of total delivery automation with Varian TrueBeam developer mode. Methods: A hand-held 3D scanner was used to capture the surfaces of an anthropomorphic phantom and a human subject, which were positioned with a computer-aided design model of a TrueBeam machine to create a detailed virtual geometrical collision model. The collision model included gantry, collimator, and couch motion degrees of freedom. The accuracy of the 3D scanner was validated by scanning a rigid cubical phantom with known dimensions. The collision model was then validated by generating 300 linear accelerator orientations corresponding to 300 gantry-to-couch and gantry-to-phantom distances, and comparing the corresponding distance measurements to their corresponding models. The linear accelerator orientations reflected uniformly sampled noncoplanar beam angles to the head, lung, and prostate. The distance discrepancies between measurements on the physical and virtual systems were used to estimate treatment-site-specific safety buffer distances with 0.1%, 0.01%, and 0.001% probability of collision between the gantry and couch or phantom. Plans containing 20 noncoplanar beams to the brain, lung, and prostate optimized via an in-house noncoplanar radiotherapy platform were converted into XML script for automated delivery and the entire delivery was recorded and timed to demonstrate the feasibility of automated delivery. Results: The 3D scanner measured the dimension of the 14 cm cubic phantom within 0.5 mm. The maximal absolute discrepancy between machine and model measurements for gantry-to-couch and gantry-to-phantom was 0.95 and 2.97 cm, respectively. The reduced accuracy of gantry-to-phantom measurements was

  5. Are satellite based rainfall estimates accurate enough for crop modelling under Sahelian climate?

    NASA Astrophysics Data System (ADS)

    Ramarohetra, J.; Sultan, B.

    2012-04-01

    Agriculture is considered as the most climate dependant human activity. In West Africa and especially in the sudano-sahelian zone, rain-fed agriculture - that represents 93% of cultivated areas and is the means of support of 70% of the active population - is highly vulnerable to precipitation variability. To better understand and anticipate climate impacts on agriculture, crop models - that estimate crop yield from climate information (e.g rainfall, temperature, insolation, humidity) - have been developed. These crop models are useful (i) in ex ante analysis to quantify the impact of different strategies implementation - crop management (e.g. choice of varieties, sowing date), crop insurance or medium-range weather forecast - on yields, (ii) for early warning systems and to (iii) assess future food security. Yet, the successful application of these models depends on the accuracy of their climatic drivers. In the sudano-sahelian zone , the quality of precipitation estimations is then a key factor to understand and anticipate climate impacts on agriculture via crop modelling and yield estimations. Different kinds of precipitation estimations can be used. Ground measurements have long-time series but an insufficient network density, a large proportion of missing values, delay in reporting time, and they have limited availability. An answer to these shortcomings may lie in the field of remote sensing that provides satellite-based precipitation estimations. However, satellite-based rainfall estimates (SRFE) are not a direct measurement but rather an estimation of precipitation. Used as an input for crop models, it determines the performance of the simulated yield, hence SRFE require validation. The SARRAH crop model is used to model three different varieties of pearl millet (HKP, MTDO, Souna3) in a square degree centred on 13.5°N and 2.5°E, in Niger. Eight satellite-based rainfall daily products (PERSIANN, CMORPH, TRMM 3b42-RT, GSMAP MKV+, GPCP, TRMM 3b42v6, RFEv2 and

  6. A Framework for Accurate Geospatial Modeling of Recharge and Discharge Maps using Image Ranking and Machine Learning

    NASA Astrophysics Data System (ADS)

    Yahja, A.; Kim, C.; Lin, Y.; Bajcsy, P.

    2008-12-01

    This paper addresses the problem of accurate estimation of geospatial models from a set of groundwater recharge & discharge (R&D) maps and from auxiliary remote sensing and terrestrial raster measurements. The motivation for our work is driven by the cost of field measurements, and by the limitations of currently available physics-based modeling techniques that do not include all relevant variables and allow accurate predictions only at coarse spatial scales. The goal is to improve our understanding of the underlying physical phenomena and increase the accuracy of geospatial models--with a combination of remote sensing, field measurements and physics-based modeling. Our approach is to process a set of R&D maps generated from interpolated sparse field measurements using existing physics-based models, and identify the R&D map that would be the most suitable for extracting a set of rules between the auxiliary variables of interest and the R&D map labels. We implemented this approach by ranking R&D maps using information entropy and mutual information criteria, and then by deriving a set of rules using a machine learning technique, such as the decision tree method. The novelty of our work is in developing a general framework for building geospatial models with the ultimate goal of minimizing cost and maximizing model accuracy. The framework is demonstrated for groundwater R&D rate models but could be applied to other similar studies, for instance, to understanding hypoxia based on physics-based models and remotely sensed variables. Furthermore, our key contribution is in designing a ranking method for R&D maps that allows us to analyze multiple plausible R&D maps with a different number of zones which was not possible in our earlier prototype of the framework called Spatial Pattern to Learn. We will present experimental results using examples R&D and other maps from an area in Wisconsin.

  7. Chaotic dynamics in a simple dynamical green ocean plankton model

    NASA Astrophysics Data System (ADS)

    Cropp, Roger; Moroz, Irene M.; Norbury, John

    2014-11-01

    The exchange of important greenhouse gases between the ocean and atmosphere is influenced by the dynamics of near-surface plankton ecosystems. Marine plankton ecosystems are modified by climate change creating a feedback mechanism that could have significant implications for predicting future climates. The collapse or extinction of a plankton population may push the climate system across a tipping point. Dynamic green ocean models (DGOMs) are currently being developed for inclusion into climate models to predict the future state of the climate. The appropriate complexity of the DGOMs used to represent plankton processes is an ongoing issue, with models tending to become more complex, with more complicated dynamics, and an increasing propensity for chaos. We consider a relatively simple (four-population) DGOM of phytoplankton, zooplankton, bacteria and zooflagellates where the interacting plankton populations are connected by a single limiting nutrient. Chaotic solutions are possible in this 4-dimensional model for plankton population dynamics, as well as in a reduced 3-dimensional model, as we vary two of the key mortality parameters. Our results show that chaos is robust to the variation of parameters as well as to the presence of environmental noise, where the attractor of the more complex system is more robust than the attractor of its simplified equivalent. We find robust chaotic dynamics in low trophic order ecological models, suggesting that chaotic dynamics might be ubiquitous in the more complex models, but this is rarely observed in DGOM simulations. The physical equations of DGOMs are well understood and are constrained by conservation principles, but the ecological equations are not well understood, and generally have no explicitly conserved quantities. This work, in the context of the paucity of the empirical and theoretical bases upon which DGOMs are constructed, raises the interesting question of whether DGOMs better represent reality if they include

  8. Features of creation of highly accurate models of triumphal pylons for archaeological reconstruction

    NASA Astrophysics Data System (ADS)

    Grishkanich, A. S.; Sidorov, I. S.; Redka, D. N.

    2015-12-01

    Cited a measuring operation for determining the geometric characteristics of objects in space and geodetic survey objects on the ground. In the course of the work, data were obtained on a relative positioning of the pylons in space. There are deviations from verticality. In comparison with traditional surveying this testing method is preferable because it allows you to get in semi-automated mode, the CAD model of the object is high for subsequent analysis that is more economical-ly advantageous.

  9. A fully dynamic magneto-rheological fluid damper model

    NASA Astrophysics Data System (ADS)

    Jiang, Z.; Christenson, R. E.

    2012-06-01

    Control devices can be used to dissipate the energy of a civil structure subjected to dynamic loading, thus reducing structural damage and preventing failure. Semiactive control devices have received significant attention in recent years. The magneto-rheological (MR) fluid damper is a promising type of semiactive device for civil structures due to its mechanical simplicity, inherent stability, high dynamic range, large temperature operating range, robust performance, and low power requirements. The MR damper is intrinsically nonlinear and rate-dependent, both as a function of the displacement across the MR damper and the command current being supplied to the MR damper. As such, to develop control algorithms that take maximum advantage of the unique features of the MR damper, accurate models must be developed to describe its behavior for both displacement and current. In this paper, a new MR damper model that includes a model of the pulse-width modulated (PWM) power amplifier providing current to the damper, a proposed model of the time varying inductance of the large-scale 200 kN MR dampers coils and surrounding MR fluid—a dynamic behavior that is not typically modeled—and a hyperbolic tangent model of the controllable force behavior of the MR damper is presented. Validation experimental tests are conducted with two 200 kN large-scale MR dampers located at the Smart Structures Technology Laboratory (SSTL) at the University of Illinois at Urbana-Champaign and the Lehigh University Network for Earthquake Engineering Simulation (NEES) facility. Comparison with experimental test results for both prescribed motion and current and real-time hybrid simulation of semiactive control of the MR damper shows that the proposed MR damper model can accurately predict the fully dynamic behavior of the large-scale 200 kN MR damper.

  10. Morphometric analysis of Russian Plain's small lakes on the base of accurate digital bathymetric models

    NASA Astrophysics Data System (ADS)

    Naumenko, Mikhail; Guzivaty, Vadim; Sapelko, Tatiana

    2016-04-01

    Lake morphometry refers to physical factors (shape, size, structure, etc) that determine the lake depression. Morphology has a great influence on lake ecological characteristics especially on water thermal conditions and mixing depth. Depth analyses, including sediment measurement at various depths, volumes of strata and shoreline characteristics are often critical to the investigation of biological, chemical and physical properties of fresh waters as well as theoretical retention time. Management techniques such as loading capacity for effluents and selective removal of undesirable components of the biota are also dependent on detailed knowledge of the morphometry and flow characteristics. During the recent years a lake bathymetric surveys were carried out by using echo sounder with a high bottom depth resolution and GPS coordinate determination. Few digital bathymetric models have been created with 10*10 m spatial grid for some small lakes of Russian Plain which the areas not exceed 1-2 sq. km. The statistical characteristics of the depth and slopes distribution of these lakes calculated on an equidistant grid. It will provide the level-surface-volume variations of small lakes and reservoirs, calculated through combination of various satellite images. We discuss the methodological aspects of creating of morphometric models of depths and slopes of small lakes as well as the advantages of digital models over traditional methods.

  11. Mathematical model accurately predicts protein release from an affinity-based delivery system.

    PubMed

    Vulic, Katarina; Pakulska, Malgosia M; Sonthalia, Rohit; Ramachandran, Arun; Shoichet, Molly S

    2015-01-10

    Affinity-based controlled release modulates the delivery of protein or small molecule therapeutics through transient dissociation/association. To understand which parameters can be used to tune release, we used a mathematical model based on simple binding kinetics. A comprehensive asymptotic analysis revealed three characteristic regimes for therapeutic release from affinity-based systems. These regimes can be controlled by diffusion or unbinding kinetics, and can exhibit release over either a single stage or two stages. This analysis fundamentally changes the way we think of controlling release from affinity-based systems and thereby explains some of the discrepancies in the literature on which parameters influence affinity-based release. The rate of protein release from affinity-based systems is determined by the balance of diffusion of the therapeutic agent through the hydrogel and the dissociation kinetics of the affinity pair. Equations for tuning protein release rate by altering the strength (KD) of the affinity interaction, the concentration of binding ligand in the system, the rate of dissociation (koff) of the complex, and the hydrogel size and geometry, are provided. We validated our model by collapsing the model simulations and the experimental data from a recently described affinity release system, to a single master curve. Importantly, this mathematical analysis can be applied to any single species affinity-based system to determine the parameters required for a desired release profile. PMID:25449806

  12. Robust and Accurate Modeling Approaches for Migraine Per-Patient Prediction from Ambulatory Data.

    PubMed

    Pagán, Josué; De Orbe, M Irene; Gago, Ana; Sobrado, Mónica; Risco-Martín, José L; Mora, J Vivancos; Moya, José M; Ayala, José L

    2015-01-01

    Migraine is one of the most wide-spread neurological disorders, and its medical treatment represents a high percentage of the costs of health systems. In some patients, characteristic symptoms that precede the headache appear. However, they are nonspecific, and their prediction horizon is unknown and pretty variable; hence, these symptoms are almost useless for prediction, and they are not useful to advance the intake of drugs to be effective and neutralize the pain. To solve this problem, this paper sets up a realistic monitoring scenario where hemodynamic variables from real patients are monitored in ambulatory conditions with a wireless body sensor network (WBSN). The acquired data are used to evaluate the predictive capabilities and robustness against noise and failures in sensors of several modeling approaches. The obtained results encourage the development of per-patient models based on state-space models (N4SID) that are capable of providing average forecast windows of 47 min and a low rate of false positives. PMID:26134103

  13. Towards a More Accurate Solar Power Forecast By Improving NWP Model Physics

    NASA Astrophysics Data System (ADS)

    Köhler, C.; Lee, D.; Steiner, A.; Ritter, B.

    2014-12-01

    The growing importance and successive expansion of renewable energies raise new challenges for decision makers, transmission system operators, scientists and many more. In this interdisciplinary field, the role of Numerical Weather Prediction (NWP) is to reduce the uncertainties associated with the large share of weather-dependent power sources. Precise power forecast, well-timed energy trading on the stock market, and electrical grid stability can be maintained. The research project EWeLiNE is a collaboration of the German Weather Service (DWD), the Fraunhofer Institute (IWES) and three German transmission system operators (TSOs). Together, wind and photovoltaic (PV) power forecasts shall be improved by combining optimized NWP and enhanced power forecast models. The conducted work focuses on the identification of critical weather situations and the associated errors in the German regional NWP model COSMO-DE. Not only the representation of the model cloud characteristics, but also special events like Sahara dust over Germany and the solar eclipse in 2015 are treated and their effect on solar power accounted for. An overview of the EWeLiNE project and results of the ongoing research will be presented.

  14. Robust and Accurate Modeling Approaches for Migraine Per-Patient Prediction from Ambulatory Data

    PubMed Central

    Pagán, Josué; Irene De Orbe, M.; Gago, Ana; Sobrado, Mónica; Risco-Martín, José L.; Vivancos Mora, J.; Moya, José M.; Ayala, José L.

    2015-01-01

    Migraine is one of the most wide-spread neurological disorders, and its medical treatment represents a high percentage of the costs of health systems. In some patients, characteristic symptoms that precede the headache appear. However, they are nonspecific, and their prediction horizon is unknown and pretty variable; hence, these symptoms are almost useless for prediction, and they are not useful to advance the intake of drugs to be effective and neutralize the pain. To solve this problem, this paper sets up a realistic monitoring scenario where hemodynamic variables from real patients are monitored in ambulatory conditions with a wireless body sensor network (WBSN). The acquired data are used to evaluate the predictive capabilities and robustness against noise and failures in sensors of several modeling approaches. The obtained results encourage the development of per-patient models based on state-space models (N4SID) that are capable of providing average forecast windows of 47 min and a low rate of false positives. PMID:26134103

  15. Very Large System Dynamics Models - Lessons Learned

    SciTech Connect

    Jacob J. Jacobson; Leonard Malczynski

    2008-10-01

    This paper provides lessons learned from developing several large system dynamics (SD) models. System dynamics modeling practice emphasize the need to keep models small so that they are manageable and understandable. This practice is generally reasonable and prudent; however, there are times that large SD models are necessary. This paper outlines two large SD projects that were done at two Department of Energy National Laboratories, the Idaho National Laboratory and Sandia National Laboratories. This paper summarizes the models and then discusses some of the valuable lessons learned during these two modeling efforts.

  16. Spatiotemporal modelling of viral infection dynamics

    NASA Astrophysics Data System (ADS)

    Beauchemin, Catherine

    Viral kinetics have been studied extensively in the past through the use of ordinary differential equations describing the time evolution of the diseased state in a spatially well-mixed medium. However, emerging spatial structures such as localized populations of dead cells might affect the spread of infection, similar to the manner in which a counter-fire can stop a forest fire from spreading. In the first phase of the project, a simple two-dimensional cellular automaton model of viral infections was developed. It was validated against clinical immunological data for uncomplicated influenza A infections and shown to be accurate enough to adequately model them. In the second phase of the project, the simple two-dimensional cellular automaton model was used to investigate the effects of relaxing the well-mixed assumption on viral infection dynamics. It was shown that grouping the initially infected cells into patches rather than distributing them uniformly on the grid reduced the infection rate as only cells on the perimeter of the patch have healthy neighbours to infect. Use of a local epithelial cell regeneration rule where dead cells are replaced by healthy cells when an immediate neighbour divides was found to result in more extensive damage of the epithelium and yielded a better fit to experimental influenza A infection data than a global regeneration rule based on division rate of healthy cell. Finally, the addition of immune cell at the site of infection was found to be a better strategy at low infection levels, while addition at random locations on the grid was the better strategy at high infection level. In the last project, the movement of T cells within lymph nodes in the absence of antigen, was investigated. Based on individual T cell track data captured by two-photon microscopy experiments in vivo, a simple model was proposed for the motion of T cells. This is the first step towards the implementation of a more realistic spatiotemporal model of HIV than

  17. Accurate 3d Textured Models of Vessels for the Improvement of the Educational Tools of a Museum

    NASA Astrophysics Data System (ADS)

    Soile, S.; Adam, K.; Ioannidis, C.; Georgopoulos, A.

    2013-02-01

    Besides the demonstration of the findings, modern museums organize educational programs which aim to experience and knowledge sharing combined with entertainment rather than to pure learning. Toward that effort, 2D and 3D digital representations are gradually replacing the traditional recording of the findings through photos or drawings. The present paper refers to a project that aims to create 3D textured models of two lekythoi that are exhibited in the National Archaeological Museum of Athens in Greece; on the surfaces of these lekythoi scenes of the adventures of Odysseus are depicted. The project is expected to support the production of an educational movie and some other relevant interactive educational programs for the museum. The creation of accurate developments of the paintings and of accurate 3D models is the basis for the visualization of the adventures of the mythical hero. The data collection was made by using a structured light scanner consisting of two machine vision cameras that are used for the determination of geometry of the object, a high resolution camera for the recording of the texture, and a DLP projector. The creation of the final accurate 3D textured model is a complicated and tiring procedure which includes the collection of geometric data, the creation of the surface, the noise filtering, the merging of individual surfaces, the creation of a c-mesh, the creation of the UV map, the provision of the texture and, finally, the general processing of the 3D textured object. For a better result a combination of commercial and in-house software made for the automation of various steps of the procedure was used. The results derived from the above procedure were especially satisfactory in terms of accuracy and quality of the model. However, the procedure was proved to be time consuming while the use of various software packages presumes the services of a specialist.

  18. Comparing models of Red Knot population dynamics

    USGS Publications Warehouse

    McGowan, Conor

    2015-01-01

    Predictive population modeling contributes to our basic scientific understanding of population dynamics, but can also inform management decisions by evaluating alternative actions in virtual environments. Quantitative models mathematically reflect scientific hypotheses about how a system functions. In Delaware Bay, mid-Atlantic Coast, USA, to more effectively manage horseshoe crab (Limulus polyphemus) harvests and protect Red Knot (Calidris canutus rufa) populations, models are used to compare harvest actions and predict the impacts on crab and knot populations. Management has been chiefly driven by the core hypothesis that horseshoe crab egg abundance governs the survival and reproduction of migrating Red Knots that stopover in the Bay during spring migration. However, recently, hypotheses proposing that knot dynamics are governed by cyclical lemming dynamics garnered some support in data analyses. In this paper, I present alternative models of Red Knot population dynamics to reflect alternative hypotheses. Using 2 models with different lemming population cycle lengths and 2 models with different horseshoe crab effects, I project the knot population into the future under environmental stochasticity and parametric uncertainty with each model. I then compare each model's predictions to 10 yr of population monitoring from Delaware Bay. Using Bayes' theorem and model weight updating, models can accrue weight or support for one or another hypothesis of population dynamics. With 4 models of Red Knot population dynamics and only 10 yr of data, no hypothesis clearly predicted population count data better than another. The collapsed lemming cycle model performed best, accruing ~35% of the model weight, followed closely by the horseshoe crab egg abundance model, which accrued ~30% of the weight. The models that predicted no decline or stable populations (i.e. the 4-yr lemming cycle model and the weak horseshoe crab effect model) were the most weakly supported.

  19. Human systems dynamics: Toward a computational model

    NASA Astrophysics Data System (ADS)

    Eoyang, Glenda H.

    2012-09-01

    A robust and reliable computational model of complex human systems dynamics could support advancements in theory and practice for social systems at all levels, from intrapersonal experience to global politics and economics. Models of human interactions have evolved from traditional, Newtonian systems assumptions, which served a variety of practical and theoretical needs of the past. Another class of models has been inspired and informed by models and methods from nonlinear dynamics, chaos, and complexity science. None of the existing models, however, is able to represent the open, high dimension, and nonlinear self-organizing dynamics of social systems. An effective model will represent interactions at multiple levels to generate emergent patterns of social and political life of individuals and groups. Existing models and modeling methods are considered and assessed against characteristic pattern-forming processes in observed and experienced phenomena of human systems. A conceptual model, CDE Model, based on the conditions for self-organizing in human systems, is explored as an alternative to existing models and methods. While the new model overcomes the limitations of previous models, it also provides an explanatory base and foundation for prospective analysis to inform real-time meaning making and action taking in response to complex conditions in the real world. An invitation is extended to readers to engage in developing a computational model that incorporates the assumptions, meta-variables, and relationships of this open, high dimension, and nonlinear conceptual model of the complex dynamics of human systems.

  20. Simulation of soil temperature dynamics with models using different concepts.

    PubMed

    Sándor, Renáta; Fodor, Nándor

    2012-01-01

    This paper presents two soil temperature models with empirical and mechanistic concepts. At the test site (calcaric arenosol), meteorological parameters as well as soil moisture content and temperature at 5 different depths were measured in an experiment with 8 parcels realizing the combinations of the fertilized, nonfertilized, irrigated, nonirrigated treatments in two replicates. Leaf area dynamics was also monitored. Soil temperature was calculated with the original and a modified version of CERES as well as with the HYDRUS-1D model. The simulated soil temperature values were compared to the observed ones. The vegetation reduced both the average soil temperature and its diurnal amplitude; therefore, considering the leaf area dynamics is important in modeling. The models underestimated the actual soil temperature and overestimated the temperature oscillation within the winter period. All models failed to account for the insulation effect of snow cover. The modified CERES provided explicitly more accurate soil temperature values than the original one. Though HYDRUS-1D provided more accurate soil temperature estimations, its superiority to CERES is not unequivocal as it requires more detailed inputs. PMID:22792047

  1. Simulation of Soil Temperature Dynamics with Models Using Different Concepts

    PubMed Central

    Sándor, Renáta; Fodor, Nándor

    2012-01-01

    This paper presents two soil temperature models with empirical and mechanistic concepts. At the test site (calcaric arenosol), meteorological parameters as well as soil moisture content and temperature at 5 different depths were measured in an experiment with 8 parcels realizing the combinations of the fertilized, nonfertilized, irrigated, nonirrigated treatments in two replicates. Leaf area dynamics was also monitored. Soil temperature was calculated with the original and a modified version of CERES as well as with the HYDRUS-1D model. The simulated soil temperature values were compared to the observed ones. The vegetation reduced both the average soil temperature and its diurnal amplitude; therefore, considering the leaf area dynamics is important in modeling. The models underestimated the actual soil temperature and overestimated the temperature oscillation within the winter period. All models failed to account for the insulation effect of snow cover. The modified CERES provided explicitly more accurate soil temperature values than the original one. Though HYDRUS-1D provided more accurate soil temperature estimations, its superiority to CERES is not unequivocal as it requires more detailed inputs. PMID:22792047

  2. Modeling microbial growth and dynamics.

    PubMed

    Esser, Daniel S; Leveau, Johan H J; Meyer, Katrin M

    2015-11-01

    Modeling has become an important tool for widening our understanding of microbial growth in the context of applied microbiology and related to such processes as safe food production, wastewater treatment, bioremediation, or microbe-mediated mining. Various modeling techniques, such as primary, secondary and tertiary mathematical models, phenomenological models, mechanistic or kinetic models, reactive transport models, Bayesian network models, artificial neural networks, as well as agent-, individual-, and particle-based models have been applied to model microbial growth and activity in many applied fields. In this mini-review, we summarize the basic concepts of these models using examples and applications from food safety and wastewater treatment systems. We further review recent developments in other applied fields focusing on models that explicitly include spatial relationships. Using these examples, we point out the conceptual similarities across fields of application and encourage the combined use of different modeling techniques in hybrid models as well as their cross-disciplinary exchange. For instance, pattern-oriented modeling has its origin in ecology but may be employed to parameterize microbial growth models when experimental data are scarce. Models could also be used as virtual laboratories to optimize experimental design analogous to the virtual ecologist approach. Future microbial growth models will likely become more complex to benefit from the rich toolbox that is now available to microbial growth modelers. PMID:26298697

  3. Key Issues for an Accurate Modelling of GaSb TPV Converters

    NASA Astrophysics Data System (ADS)

    Martín, Diego; Algora, Carlos

    2003-01-01

    GaSb TPV devices are commonly manufactured by Zn diffusion from the vapour phase on a n-type substrate, leading to very high doping concentrations in a narrow emitter. This fact emphasizes the need of a careful modelling that must include high doping effects to simulate the optoelectronic behaviour of devices. In this work the key parameters that have strong influence on the performance of GaSb TPV devices are underlined, more reliable values are suggested and our first results on the study of the absorption coefficient dependence with p-type high doping concentration are presented.

  4. Differential equation models for sharp threshold dynamics.

    PubMed

    Schramm, Harrison C; Dimitrov, Nedialko B

    2014-01-01

    We develop an extension to differential equation models of dynamical systems to allow us to analyze probabilistic threshold dynamics that fundamentally and globally change system behavior. We apply our novel modeling approach to two cases of interest: a model of infectious disease modified for malware where a detection event drastically changes dynamics by introducing a new class in competition with the original infection; and the Lanchester model of armed conflict, where the loss of a key capability drastically changes the effectiveness of one of the sides. We derive and demonstrate a step-by-step, repeatable method for applying our novel modeling approach to an arbitrary system, and we compare the resulting differential equations to simulations of the system's random progression. Our work leads to a simple and easily implemented method for analyzing probabilistic threshold dynamics using differential equations. PMID:24184349

  5. Equivalent dynamic model of DEMES rotary joint

    NASA Astrophysics Data System (ADS)

    Zhao, Jianwen; Wang, Shu; Xing, Zhiguang; McCoul, David; Niu, Junyang; Huang, Bo; Liu, Liwu; Leng, Jinsong

    2016-07-01

    The dielectric elastomer minimum energy structure (DEMES) can realize large angular deformations by a small voltage-induced strain of the dielectric elastomer (DE), so it is a suitable candidate to make a rotary joint for a soft robot. Dynamic analysis is necessary for some applications, but the dynamic response of DEMESs is difficult to model because of the complicated morphology and viscoelasticity of the DE film. In this paper, a method composed of theoretical analysis and experimental measurement is presented to model the dynamic response of a DEMES rotary joint under an alternating voltage. Based on measurements of equivalent driving force and damping of the DEMES, the model can be derived. Some experiments were carried out to validate the equivalent dynamic model. The maximum angle error between model and experiment is greater than ten degrees, but it is acceptable to predict angular velocity of the DEMES, therefore, it can be applied in feedforward–feedback compound control.

  6. Modeling dynamical geometry with lattice gas automata

    SciTech Connect

    Hasslacher, B.; Meyer, D.A.

    1998-06-27

    Conventional lattice gas automata consist of particles moving discretely on a fixed lattice. While such models have been quite successful for a variety of fluid flow problems, there are other systems, e.g., flow in a flexible membrane or chemical self-assembly, in which the geometry is dynamical and coupled to the particle flow. Systems of this type seem to call for lattice gas models with dynamical geometry. The authors construct such a model on one dimensional (periodic) lattices and describe some simulations illustrating its nonequilibrium dynamics.

  7. Dynamics Modelling of Biolistic Gene Guns

    SciTech Connect

    Zhang, M.; Tao, W.; Pianetta, P.A.

    2009-06-04

    The gene transfer process using biolistic gene guns is a highly dynamic process. To achieve good performance, the process needs to be well understood and controlled. Unfortunately, no dynamic model is available in the open literature for analysing and controlling the process. This paper proposes such a model. Relationships of the penetration depth with the helium pressure, the penetration depth with the acceleration distance, and the penetration depth with the micro-carrier radius are presented. Simulations have also been conducted. The results agree well with experimental results in the open literature. The contribution of this paper includes a dynamic model for improving and manipulating performance of the biolistic gene gun.

  8. Multiconjugate adaptive optics applied to an anatomically accurate human eye model.

    PubMed

    Bedggood, P A; Ashman, R; Smith, G; Metha, A B

    2006-09-01

    Aberrations of both astronomical telescopes and the human eye can be successfully corrected with conventional adaptive optics. This produces diffraction-limited imagery over a limited field of view called the isoplanatic patch. A new technique, known as multiconjugate adaptive optics, has been developed recently in astronomy to increase the size of this patch. The key is to model atmospheric turbulence as several flat, discrete layers. A human eye, however, has several curved, aspheric surfaces and a gradient index lens, complicating the task of correcting aberrations over a wide field of view. Here we utilize a computer model to determine the degree to which this technology may be applied to generate high resolution, wide-field retinal images, and discuss the considerations necessary for optimal use with the eye. The Liou and Brennan schematic eye simulates the aspheric surfaces and gradient index lens of real human eyes. We show that the size of the isoplanatic patch of the human eye is significantly increased through multiconjugate adaptive optics. PMID:19529172

  9. Accurate modeling of SiPM detectors coupled to FE electronics for timing performance analysis

    NASA Astrophysics Data System (ADS)

    Ciciriello, F.; Corsi, F.; Licciulli, F.; Marzocca, C.; Matarrese, G.; Del Guerra, A.; Bisogni, M. G.

    2013-08-01

    It has already been shown how the shape of the current pulse produced by a SiPM in response to an incident photon is sensibly affected by the characteristics of the front-end electronics (FEE) used to read out the detector. When the application requires to approach the best theoretical time performance of the detection system, the influence of all the parasitics associated to the coupling SiPM-FEE can play a relevant role and must be adequately modeled. In particular, it has been reported that the shape of the current pulse is affected by the parasitic inductance of the wiring connection between SiPM and FEE. In this contribution, we extend the validity of a previously presented SiPM model to account for the wiring inductance. Various combinations of the main performance parameters of the FEE (input resistance and bandwidth) have been simulated in order to evaluate their influence on the time accuracy of the detection system, when the time pick-off of each single event is extracted by means of a leading edge discriminator (LED) technique.

  10. Considering mask pellicle effect for more accurate OPC model at 45nm technology node

    NASA Astrophysics Data System (ADS)

    Wang, Ching-Heng; Liu, Qingwei; Zhang, Liguo

    2008-11-01

    Now it comes to the 45nm technology node, which should be the first generation of the immersion micro-lithography. And the brand-new lithography tool makes many optical effects, which can be ignored at 90nm and 65nm nodes, now have significant impact on the pattern transmission process from design to silicon. Among all the effects, one that needs to be pay attention to is the mask pellicle effect's impact on the critical dimension variation. With the implement of hyper-NA lithography tools, light transmits the mask pellicle vertically is not a good approximation now, and the image blurring induced by the mask pellicle should be taken into account in the computational microlithography. In this works, we investigate how the mask pellicle impacts the accuracy of the OPC model. And we will show that considering the extremely tight critical dimension control spec for 45nm generation node, to take the mask pellicle effect into the OPC model now becomes necessary.

  11. An accurate and scalable O(N) algorithm for First-Principles Molecular Dynamics computations on petascale computers and beyond

    NASA Astrophysics Data System (ADS)

    Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

    2014-03-01

    We present a truly scalable First-Principles Molecular Dynamics algorithm with O(N) complexity and fully controllable accuracy, capable of simulating systems of sizes that were previously impossible with this degree of accuracy. By avoiding global communication, we have extended W. Kohn's condensed matter ``nearsightedness'' principle to a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wavefunctions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 100,000 atoms on 100,000 processors, with a wall-clock time of the order of one minute per molecular dynamics time step. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  12. (K,Na)NbO3 nanofiber-based self-powered sensors for accurate detection of dynamic strain.

    PubMed

    Wang, Zhao; Zhang, Youdong; Yang, Shulin; Hu, Yongming; Wang, Shengfu; Gu, Haoshuang; Wang, Yu; Chan, H L W; Wang, John

    2015-03-01

    A self-powered active strain sensor based on well-aligned (K,Na)NbO3 piezoelectric nanofibers is successfully fabricated through the electrospinning and polymer packaging process. The device exhibits a fast, active response to dynamic strain by generating impulsive voltage signal that is dependent on the amplitude of the dynamic strains and the vibration frequency. When the frequency is fixed at 1 Hz, the peak to peak value of the voltage increases from ∼1 to ∼40 mV, and the strain changes from 1 to 6%. Furthermore, the output voltage is linearly increased by an order of magnitude with the frequency changing from 0.2 to 5 Hz under the same strain amplitude. The influence of frequency on the output voltage can be further enhanced at higher strain amplitude. This phenomenon is attributed to the increased generating rate of piezoelectric charges under higher strain rate of the nanofibers. By counting the pulse separation of the voltage peaks, the vibration frequency is synchronously measured during the sensing process. The accuracy of the sensing results can be improved by calibration according to the frequency-dependent sensing behavior. PMID:25664376

  13. Markov state models of biomolecular conformational dynamics

    PubMed Central

    Chodera, John D.; Noé, Frank

    2014-01-01

    It has recently become practical to construct Markov state models (MSMs) that reproduce the long-time statistical conformational dynamics of biomolecules using data from molecular dynamics simulations. MSMs can predict both stationary and kinetic quantities on long timescales (e.g. milliseconds) using a set of atomistic molecular dynamics simulations that are individually much shorter, thus addressing the well-known sampling problem in molecular dynamics simulation. In addition to providing predictive quantitative models, MSMs greatly facilitate both the extraction of insight into biomolecular mechanism (such as folding and functional dynamics) and quantitative comparison with single-molecule and ensemble kinetics experiments. A variety of methodological advances and software packages now bring the construction of these models closer to routine practice. Here, we review recent progress in this field, considering theoretical and methodological advances, new software tools, and recent applications of these approaches in several domains of biochemistry and biophysics, commenting on remaining challenges. PMID:24836551

  14. Numerical modeling of combustion dynamics in a lean premixed combustor

    SciTech Connect

    Cannon, S.M.; Smith, C.E.

    1998-07-01

    The objective of this study was to evaluate the ability of a time-accurate, 2-D axi-symmetric CFD model to accurately predict combustion dynamics in a premixed pipe combustor driven by mixture feed variation. Independently measured data, including the magnitude and frequency of combustor pressure, were used to evaluate the model. The Smagorinsky, RGN k-{var{underscore}epsilon}, and molecular viscosity models were used to describe the subgrid turbulence, and a one-step, finite-rate reaction to equilibrium products model was used to describe the subgrid chemistry. Swirl source terms were included within the premix passage's computational domain and allowed the model to retain known boundary conditions at the choked flow inlet and the constant pressure exit. To ensure pressure waves were accurately captured, 1-D numerical analyses were first performed to assess the effects of boundary conditions, temporal and spatial differencing, time step, and grid size. It was found that the selected numerical details produced little numerical dissipation of the pressure waves. Then, 2-D axisymmetric analyses were performed in which the inlet temperature was varied. It was found that increases in the inlet temperature (keeping a constant mass flow rate) had a large effect on the unsteady combustor behavior since reaction and advection rates were increased. The correct trend of decreasing rms pressures with increasing inlet temperature was predicted. This agreement in rms pressure behavior supports the ability of the CFD model to accurately capture unsteady heat release and its coupling with resonant acoustic waves in multi-dimensional combustor systems. The effect of subgrid turbulence model was small for the unstable cases studied here.

  15. 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

  16. Analytical model for nanoscale viscoelastic properties characterization using dynamic nanoindentation

    NASA Astrophysics Data System (ADS)

    Yuya, Philip A.; Patel, Nimitt G.

    2014-08-01

    In the last few decades, nanoindentation has gained widespread acceptance as a technique for materials properties characterization at micron and submicron length scales. Accurate and precise characterization of material properties with a nanoindenter is critically dependent on the ability to correctly model the response of the test equipment in contact with the material. In dynamic nanoindention analysis, a simple Kelvin-Voigt model is commonly used to capture the viscoelastic response. However, this model oversimplifies the response of real viscoelastic materials such as polymers. A model is developed that captures the dynamic nanoindentation response of a viscoelastic material. Indenter tip-sample contact forces are modelled using a generalized Maxwell model. The results on a silicon elastomer were analysed using conventional two element Kelvin-Voigt model and contrasted to analysis done using the Maxwell model. The results show that conventional Kelvin-Voigt model overestimates the storage modulus of the silicone elastomer by ~30%. Maxwell model represents a significant improvement in capturing the viscoelastic material behaviour over the Voigt model.

  17. A Microcomputer Dynamical Modelling System.

    ERIC Educational Resources Information Center

    Ogborn, Jon; Wong, Denis

    1984-01-01

    Presents a system that permits students to engage directly in the process of modelling and to learn some important lessons about models and classes of models. The system described currently runs on RML 380Z and 480Z, Apple II and IIe, and BBC model B microcomputers. (JN)

  18. Accurate modeling of light trapping in thin film silicon solar cells

    SciTech Connect

    Abouelsaood, A.A.; Ghannam, M.Y.; Poortmans, J.; Mertens, R.P.

    1997-12-31

    An attempt is made to assess the accuracy of the simplifying assumption of total retransmission of light inside the escape or loss cone which is made in many models of optical confinement in thin-film silicon solar cells. A closed form expression is derived for the absorption enhancement factor as a function of the refractive index in the low-absorption limit for a thin-film cell with a flat front surface and a lambertian back reflector. Numerical calculations are carried out to investigate similar systems with antireflection coatings, and the investigation of cells with a textured front surface is achieved using a modified version of the existing ray-tracing computer simulation program TEXTURE.

  19. TRIM—3D: a three-dimensional model for accurate simulation of shallow water flow

    USGS Publications Warehouse

    Casulli, Vincenzo; Bertolazzi, Enrico; Cheng, Ralph T.

    1993-01-01

    A semi-implicit finite difference formulation for the numerical solution of three-dimensional tidal circulation is discussed. The governing equations are the three-dimensional Reynolds equations in which the pressure is assumed to be hydrostatic. A minimal degree of implicitness has been introduced in the finite difference formula so that the resulting algorithm permits the use of large time steps at a minimal computational cost. This formulation includes the simulation of flooding and drying of tidal flats, and is fully vectorizable for an efficient implementation on modern vector computers. The high computational efficiency of this method has made it possible to provide the fine details of circulation structure in complex regions that previous studies were unable to obtain. For proper interpretation of the model results suitable interactive graphics is also an essential tool.

  20. A microbial clock provides an accurate estimate of the postmortem interval in a mouse model system

    PubMed Central

    Metcalf, Jessica L; Wegener Parfrey, Laura; Gonzalez, Antonio; Lauber, Christian L; Knights, Dan; Ackermann, Gail; Humphrey, Gregory C; Gebert, Matthew J; Van Treuren, Will; Berg-Lyons, Donna; Keepers, Kyle; Guo, Yan; Bullard, James; Fierer, Noah; Carter, David O; Knight, Rob

    2013-01-01

    Establishing the time since death is critical in every death investigation, yet existing techniques are susceptible to a range of errors and biases. For example, forensic entomology is widely used to assess the postmortem interval (PMI), but errors can range from days to months. Microbes may provide a novel method for estimating PMI that avoids many of these limitations. Here we show that postmortem microbial community changes are dramatic, measurable, and repeatable in a mouse model system, allowing PMI to be estimated within approximately 3 days over 48 days. Our results provide a detailed understanding of bacterial and microbial eukaryotic ecology within a decomposing corpse system and suggest that microbial community data can be developed into a forensic tool for estimating PMI. DOI: http://dx.doi.org/10.7554/eLife.01104.001 PMID:24137541

  1. Biomechanical modeling provides more accurate data for neuronavigation than rigid registration

    PubMed Central

    Garlapati, Revanth Reddy; Roy, Aditi; Joldes, Grand Roman; Wittek, Adam; Mostayed, Ahmed; Doyle, Barry; Warfield, Simon Keith; Kikinis, Ron; Knuckey, Neville; Bunt, Stuart; Miller, Karol

    2015-01-01

    It is possible to improve neuronavigation during image-guided surgery by warping the high-quality preoperative brain images so that they correspond with the current intraoperative configuration of the brain. In this work, the accuracy of registration results obtained using comprehensive biomechanical models is compared to the accuracy of rigid registration, the technology currently available to patients. This comparison allows us to investigate whether biomechanical modeling provides good quality image data for neuronavigation for a larger proportion of patients than rigid registration. Preoperative images for 33 cases of neurosurgery were warped onto their respective intraoperative configurations using both biomechanics-based method and rigid registration. We used a Hausdorff distance-based evaluation process that measures the difference between images to quantify the performance of both methods of registration. A statistical test for difference in proportions was conducted to evaluate the null hypothesis that the proportion of patients for whom improved neuronavigation can be achieved, is the same for rigid and biomechanics-based registration. The null hypothesis was confidently rejected (p-value<10−4). Even the modified hypothesis that less than 25% of patients would benefit from the use of biomechanics-based registration was rejected at a significance level of 5% (p-value = 0.02). The biomechanics-based method proved particularly effective for cases experiencing large craniotomy-induced brain deformations. The outcome of this analysis suggests that our nonlinear biomechanics-based methods are beneficial to a large proportion of patients and can be considered for use in the operating theatre as one possible method of improving neuronavigation and surgical outcomes. PMID:24460486

  2. A new method based on the subpixel Gaussian model for accurate estimation of asteroid coordinates

    NASA Astrophysics Data System (ADS)

    Savanevych, V. E.; Briukhovetskyi, O. B.; Sokovikova, N. S.; Bezkrovny, M. M.; Vavilova, I. B.; Ivashchenko, Yu. M.; Elenin, L. V.; Khlamov, S. V.; Movsesian, Ia. S.; Dashkova, A. M.; Pogorelov, A. V.

    2015-08-01

    We describe a new iteration method to estimate asteroid coordinates, based on a subpixel Gaussian model of the discrete object image. The method operates by continuous parameters (asteroid coordinates) in a discrete observational space (the set of pixel potentials) of the CCD frame. In this model, the kind of coordinate distribution of the photons hitting a pixel of the CCD frame is known a priori, while the associated parameters are determined from a real digital object image. The method that is developed, which is flexible in adapting to any form of object image, has a high measurement accuracy along with a low calculating complexity, due to the maximum-likelihood procedure that is implemented to obtain the best fit instead of a least-squares method and Levenberg-Marquardt algorithm for minimization of the quadratic form. Since 2010, the method has been tested as the basis of our Collection Light Technology (COLITEC) software, which has been installed at several observatories across the world with the aim of the automatic discovery of asteroids and comets in sets of CCD frames. As a result, four comets (C/2010 X1 (Elenin), P/2011 NO1(Elenin), C/2012 S1 (ISON) and P/2013 V3 (Nevski)) as well as more than 1500 small Solar system bodies (including five near-Earth objects (NEOs), 21 Trojan asteroids of Jupiter and one Centaur object) have been discovered. We discuss these results, which allowed us to compare the accuracy parameters of the new method and confirm its efficiency. In 2014, the COLITEC software was recommended to all members of the Gaia-FUN-SSO network for analysing observations as a tool to detect faint moving objects in frames.

  3. Dynamic modeling of emulsion polymerization reactors

    SciTech Connect

    Penlidis, A.; Hamielec, A.E.; MacGregor, J.F.

    1985-06-01

    This paper is a survey of recent published works on the dynamic and steady state modeling of emulsion homo- and copolymerization in batch, semicontinuous , and continuous latex reactors. Contributions to our understanding of diffusion-controlled termination and propagation reactions, molecular weight, long chain branching and crosslinking development, polymer particle nucleation, and of the dynamics of continuous emulsion polymerization are critically reviewed.

  4. On a fourth order accurate implicit finite difference scheme for hyperbolic conservation laws. I - Nonstiff strongly dynamic problems

    NASA Technical Reports Server (NTRS)

    Harten, A.; Tal-Ezer, H.

    1981-01-01

    An implicit finite difference method of fourth order accuracy in space and time is introduced for the numerical solution of one-dimensional systems of hyperbolic conservation laws. The basic form of the method is a two-level scheme which is unconditionally stable and nondissipative. The scheme uses only three mesh points at level t and three mesh points at level t + delta t. The dissipative version of the basic method given is conditionally stable under the CFL (Courant-Friedrichs-Lewy) condition. This version is particularly useful for the numerical solution of problems with strong but nonstiff dynamic features, where the CFL restriction is reasonable on accuracy grounds. Numerical results are provided to illustrate properties of the proposed method.

  5. Balancing an accurate representation of the molecular surface in generalized born formalisms with integrator stability in molecular dynamics simulations.

    PubMed

    Chocholousová, Jana; Feig, Michael

    2006-04-30

    Different integrator time steps in NVT and NVE simulations of protein and nucleic acid systems are tested with the GBMV (Generalized Born using Molecular Volume) and GBSW (Generalized Born with simple SWitching) methods. The simulation stability and energy conservation is investigated in relation to the agreement with the Poisson theory. It is found that very close agreement between generalized Born methods and the Poisson theory based on the commonly used sharp molecular surface definition results in energy drift and simulation artifacts in molecular dynamics simulation protocols with standard 2-fs time steps. New parameters are proposed for the GBMV method, which maintains very good agreement with the Poisson theory while providing energy conservation and stable simulations at time steps of 1 to 1.5 fs. PMID:16518883

  6. Accurate estimation of retinal vessel width using bagged decision trees and an extended multiresolution Hermite model.

    PubMed

    Lupaşcu, Carmen Alina; Tegolo, Domenico; Trucco, Emanuele

    2013-12-01

    We present an algorithm estimating the width of retinal vessels in fundus camera images. The algorithm uses a novel parametric surface model of the cross-sectional intensities of vessels, and ensembles of bagged decision trees to estimate the local width from the parameters of the best-fit surface. We report comparative tests with REVIEW, currently the public database of reference for retinal width estimation, containing 16 images with 193 annotated vessel segments and 5066 profile points annotated manually by three independent experts. Comparative tests are reported also with our own set of 378 vessel widths selected sparsely in 38 images from the Tayside Scotland diabetic retinopathy screening programme and annotated manually by two clinicians. We obtain considerably better accuracies compared to leading methods in REVIEW tests and in Tayside tests. An important advantage of our method is its stability (success rate, i.e., meaningful measurement returned, of 100% on all REVIEW data sets and on the Tayside data set) compared to a variety of methods from the literature. We also find that results depend crucially on testing data and conditions, and discuss criteria for selecting a training set yielding optimal accuracy. PMID:24001930

  7. Accurate analytical modelling of cosmic ray induced failure rates of power semiconductor devices

    NASA Astrophysics Data System (ADS)

    Bauer, Friedhelm D.

    2009-06-01

    A new, simple and efficient approach is presented to conduct estimations of the cosmic ray induced failure rate for high voltage silicon power devices early in the design phase. This allows combining common design issues such as device losses and safe operating area with the constraints imposed by the reliability to result in a better and overall more efficient design methodology. Starting from an experimental and theoretical background brought forth a few yeas ago [Kabza H et al. Cosmic radiation as a cause for power device failure and possible countermeasures. In: Proceedings of the sixth international symposium on power semiconductor devices and IC's, Davos, Switzerland; 1994. p. 9-12, Zeller HR. Cosmic ray induced breakdown in high voltage semiconductor devices, microscopic model and possible countermeasures. In: Proceedings of the sixth international symposium on power semiconductor devices and IC's, Davos, Switzerland; 1994. p. 339-40, and Matsuda H et al. Analysis of GTO failure mode during d.c. blocking. In: Proceedings of the sixth international symposium on power semiconductor devices and IC's, Davos, Switzerland; 1994. p. 221-5], an exact solution of the failure rate integral is derived and presented in a form which lends itself to be combined with the results available from commercial semiconductor simulation tools. Hence, failure rate integrals can be obtained with relative ease for realistic two- and even three-dimensional semiconductor geometries. Two case studies relating to IGBT cell design and planar junction termination layout demonstrate the purpose of the method.

  8. The human skin/chick chorioallantoic membrane model accurately predicts the potency of cosmetic allergens.

    PubMed

    Slodownik, Dan; Grinberg, Igor; Spira, Ram M; Skornik, Yehuda; Goldstein, Ronald S

    2009-04-01

    The current standard method for predicting contact allergenicity is the murine local lymph node assay (LLNA). Public objection to the use of animals in testing of cosmetics makes the development of a system that does not use sentient animals highly desirable. The chorioallantoic membrane (CAM) of the chick egg has been extensively used for the growth of normal and transformed mammalian tissues. The CAM is not innervated, and embryos are sacrificed before the development of pain perception. The aim of this study was to determine whether the sensitization phase of contact dermatitis to known cosmetic allergens can be quantified using CAM-engrafted human skin and how these results compare with published EC3 data obtained with the LLNA. We studied six common molecules used in allergen testing and quantified migration of epidermal Langerhans cells (LC) as a measure of their allergic potency. All agents with known allergic potential induced statistically significant migration of LC. The data obtained correlated well with published data for these allergens generated using the LLNA test. The human-skin CAM model therefore has great potential as an inexpensive, non-radioactive, in vivo alternative to the LLNA, which does not require the use of sentient animals. In addition, this system has the advantage of testing the allergic response of human, rather than animal skin. PMID:19054059

  9. Flexible aircraft dynamic modeling for dynamic analysis and control synthesis

    NASA Technical Reports Server (NTRS)

    Schmidt, David K.

    1989-01-01

    The linearization and simplification of a nonlinear, literal model for flexible aircraft is highlighted. Areas of model fidelity that are critical if the model is to be used for control system synthesis are developed and several simplification techniques that can deliver the necessary model fidelity are discussed. These techniques include both numerical and analytical approaches. An analytical approach, based on first-order sensitivity theory is shown to lead not only to excellent numerical results, but also to closed-form analytical expressions for key system dynamic properties such as the pole/zero factors of the vehicle transfer-function matrix. The analytical results are expressed in terms of vehicle mass properties, vibrational characteristics, and rigid-body and aeroelastic stability derivatives, thus leading to the underlying causes for critical dynamic characteristics.

  10. Small pores in soils: Is the physico-chemical environment accurately reflected in biogeochemical models ?

    NASA Astrophysics Data System (ADS)

    Weber, Tobias K. D.; Riedel, Thomas

    2015-04-01

    Free water is a prerequesite to chemical reactions and biological activity in earth's upper crust essential to life. The void volume between the solid compounds provides space for water, air, and organisms that thrive on the consumption of minerals and organic matter thereby regulating soil carbon turnover. However, not all water in the pore space in soils and sediments is in its liquid state. This is a result of the adhesive forces which reduce the water activity in small pores and charged mineral surfaces. This water has a lower tendency to react chemically in solution as this additional binding energy lowers its activity. In this work, we estimated the amount of soil pore water that is thermodynamically different from a simple aqueous solution. The quantity of soil pore water with properties different to liquid water was found to systematically increase with increasing clay content. The significance of this is that the grain size and surface area apparently affects the thermodynamic state of water. This implies that current methods to determine the amount of water content, traditionally determined from bulk density or gravimetric water content after drying at 105°C overestimates the amount of free water in a soil especially at higher clay content. Our findings have consequences for biogeochemical processes in soils, e.g. nutrients may be contained in water which is not free which could enhance preservation. From water activity measurements on a set of various soils with 0 to 100 wt-% clay, we can show that 5 to 130 mg H2O per g of soil can generally be considered as unsuitable for microbial respiration. These results may therefore provide a unifying explanation for the grain size dependency of organic matter preservation in sedimentary environments and call for a revised view on the biogeochemical environment in soils and sediments. This could allow a different type of process oriented modelling.

  11. Flap motion of helicopter rotors with novel, dynamic stall model

    NASA Astrophysics Data System (ADS)

    Han, Wei; Liu, Jie; Liu, Chun; Chen, Lei; Su, Xichao; Zhao, Peng

    2016-07-01

    In this paper, a nonlinear flapping equation for large inflow angles and flap angles is established by analyzing the aerodynamics of helicopter blade elements. In order to obtain a generalized flap equation, the Snel stall model was first applied to determine the lift coefficient of the helicopter rotor. A simulation experiment for specific airfoils was then conducted to verify the effectiveness of the Snel stall model as it applies to helicopters. Results show that the model requires no extraneous parameters compared to the traditional stall model and is highly accurate and practically applicable. Based on the model, the relationship between the flapping angle and the angle of attack was analyzed, as well as the advance ratio under the dynamic stall state.

  12. Lane-changing model with dynamic consideration of driver's propensity

    NASA Astrophysics Data System (ADS)

    Wang, Xiaoyuan; Wang, Jianqiang; Zhang, Jinglei; Ban, Xuegang Jeff

    2015-07-01

    Lane-changing is the driver's selection result of the satisfaction degree in different lane driving conditions. There are many different factors influencing lane-changing behavior, such as diversity, randomicity and difficulty of measurement. So it is hard to accurately reflect the uncertainty of drivers' lane-changing behavior. As a result, the research of lane-changing models is behind that of car-following models. Driver's propensity is her/his emotion state or the corresponding preference of a decision or action toward the real objective traffic situations under the influence of various dynamic factors. It represents the psychological characteristics of the driver in the process of vehicle operation and movement. It is an important factor to influence lane-changing. In this paper, dynamic recognition of driver's propensity is considered during simulation based on its time-varying discipline and the analysis of the driver's psycho-physic characteristics. The Analytic Hierarchy Process (AHP) method is used to quantify the hierarchy of driver's dynamic lane-changing decision-making process, especially the influence of the propensity. The model is validated using real data. Test results show that the developed lane-changing model with the dynamic consideration of a driver's time-varying propensity and the AHP method are feasible and with improved accuracy.

  13. Dynamic metabolic models in context: biomass backtracking.

    PubMed

    Tummler, Katja; Kühn, Clemens; Klipp, Edda

    2015-08-01

    Mathematical modeling has proven to be a powerful tool to understand and predict functional and regulatory properties of metabolic processes. High accuracy dynamic modeling of individual pathways is thereby opposed by simplified but genome scale constraint based approaches. A method that links these two powerful techniques would greatly enhance predictive power but is so far lacking. We present biomass backtracking, a workflow that integrates the cellular context in existing dynamic metabolic models via stoichiometrically exact drain reactions based on a genome scale metabolic model. With comprehensive examples, for different species and environmental contexts, we show the importance and scope of applications and highlight the improvement compared to common boundary formulations in existing metabolic models. Our method allows for the contextualization of dynamic metabolic models based on all available information. We anticipate this to greatly increase their accuracy and predictive power for basic research and also for drug development and industrial applications. PMID:26189715

  14. Antenna modeling considerations for accurate SAR calculations in human phantoms in close proximity to GSM cellular base station antennas.

    PubMed

    van Wyk, Marnus J; Bingle, Marianne; Meyer, Frans J C

    2005-09-01

    International bodies such as International Commission on Non-Ionizing Radiation Protection (ICNIRP) and the Institute for Electrical and Electronic Engineering (IEEE) make provision for human exposure assessment based on SAR calculations (or measurements) and basic restrictions. In the case of base station exposure this is mostly applicable to occupational exposure scenarios in the very near field of these antennas where the conservative reference level criteria could be unnecessarily restrictive. This study presents a variety of critical aspects that need to be considered when calculating SAR in a human body close to a mobile phone base station antenna. A hybrid FEM/MoM technique is proposed as a suitable numerical method to obtain accurate results. The verification of the FEM/MoM implementation has been presented in a previous publication; the focus of this study is an investigation into the detail that must be included in a numerical model of the antenna, to accurately represent the real-world scenario. This is accomplished by comparing numerical results to measurements for a generic GSM base station antenna and appropriate, representative canonical and human phantoms. The results show that it is critical to take the disturbance effect of the human phantom (a large conductive body) on the base station antenna into account when the antenna-phantom spacing is less than 300 mm. For these small spacings, the antenna structure must be modeled in detail. The conclusion is that it is feasible to calculate, using the proposed techniques and methodology, accurate occupational compliance zones around base station antennas based on a SAR profile and basic restriction guidelines. PMID:15931680

  15. What makes an accurate and reliable subject-specific finite element model? A case study of an elephant femur.

    PubMed

    Panagiotopoulou, O; Wilshin, S D; Rayfield, E J; Shefelbine, S J; Hutchinson, J R

    2012-02-01

    Finite element modelling is well entrenched in comparative vertebrate biomechanics as a tool to assess the mechanical design of skeletal structures and to better comprehend the complex interaction of their form-function relationships. But what makes a reliable subject-specific finite element model? To approach this question, we here present a set of convergence and sensitivity analyses and a validation study as an example, for finite element analysis (FEA) in general, of ways to ensure a reliable model. We detail how choices of element size, type and material properties in FEA influence the results of simulations. We also present an empirical model for estimating heterogeneous material properties throughout an elephant femur (but of broad applicability to FEA). We then use an ex vivo experimental validation test of a cadaveric femur to check our FEA results and find that the heterogeneous model matches the experimental results extremely well, and far better than the homogeneous model. We emphasize how considering heterogeneous material properties in FEA may be critical, so this should become standard practice in comparative FEA studies along with convergence analyses, consideration of element size, type and experimental validation. These steps may be required to obtain accurate models and derive reliable conclusions from them. PMID:21752810

  16. Computational modeling of dynamic behaviors of human teeth.

    PubMed

    Liao, Zhipeng; Chen, Junning; Zhang, Zhongpu; Li, Wei; Swain, Michael; Li, Qing

    2015-12-16

    Despite the importance of dynamic behaviors of dental and periodontal structures to clinics, the biomechanical roles of anatomic sophistication and material properties in quantification of vibratory characteristics remain under-studied. This paper aimed to generate an anatomically accurate and structurally detailed 3D finite element (FE) maxilla model and explore the dynamic behaviors of human teeth through characterizing the natural frequencies (NFs) and mode shapes. The FE models with different levels of structural integrities and material properties were established to quantify the effects of modeling techniques on the computation of vibratory characteristics. The results showed that the integrity of computational model considerably influences the characterization of vibratory behaviors, as evidenced by declined NFs and perceptibly altered mode shapes resulting from the models with higher degrees of completeness and accuracy. A primary NF of 889Hz and the corresponding mode shape featuring linguo-buccal vibration of maxillary right 2nd molar were obtained based on the complete maxilla model. It was found that the periodontal ligament (PDL), a connective soft tissue, plays an important role in quantifying NFs. It was also revealed that damping and heterogeneity of materials contribute to the quantification of vibratory characteristics. The study provided important biomechanical insights and clinical references for future studies on dynamic behaviors of dental and periodontal structures. PMID:26584964

  17. Dynamic Metabolic Modeling of Denitrifying Bacterial Growth: The Cybernetic Approach

    SciTech Connect

    Song, Hyun-Seob; Liu, Chongxuan

    2015-06-29

    Denitrification is a multistage reduction process converting nitrate ultimately to nitrogen gas, carried out mostly by facultative bacteria. Modeling of the denitrification process is challenging due to the complex metabolic regulation that modulates sequential formation and consumption of a series of nitrogen oxide intermediates, which serve as the final electron acceptors for denitrifying bacteria. In this work, we examined the effectiveness and accuracy of the cybernetic modeling framework in simulating the growth dynamics of denitrifying bacteria in comparison with kinetic models. In four different case studies using the literature data, we successfully simulated diauxic and triauxic growth patterns observed in anoxic and aerobic conditions, only by tuning two or three parameters. In order to understand the regulatory structure of the cybernetic model, we systematically analyzed the effect of cybernetic control variables on simulation accuracy. The results showed that the consideration of both enzyme synthesis and activity control through u- and v-variables is necessary and relevant and that uvariables are of greater importance in comparison to v-variables. In contrast, simple kinetic models were unable to accurately capture dynamic metabolic shifts across alternative electron acceptors, unless an inhibition term was additionally incorporated. Therefore, the denitrification process represents a reasonable example highlighting the criticality of considering dynamic regulation for successful metabolic modeling.

  18. IAS15: a fast, adaptive, high-order integrator for gravitational dynamics, accurate to machine precision over a billion orbits

    NASA Astrophysics Data System (ADS)

    Rein, Hanno; Spiegel, David S.

    2015-01-01

    We present IAS15, a 15th-order integrator to simulate gravitational dynamics. The integrator is based on a Gauß-Radau quadrature and can handle conservative as well as non-conservative forces. We develop a step-size control that can automatically choose an optimal timestep. The algorithm can handle close encounters and high-eccentricity orbits. The systematic errors are kept well below machine precision, and long-term orbit integrations over 109 orbits show that IAS15 is optimal in the sense that it follows Brouwer's law, i.e. the energy error behaves like a random walk. Our tests show that IAS15 is superior to a mixed-variable symplectic integrator and other popular integrators, including high-order ones, in both speed and accuracy. In fact, IAS15 preserves the symplecticity of Hamiltonian systems better than the commonly used nominally symplectic integrators to which we compared it. We provide an open-source implementation of IAS15. The package comes with several easy-to-extend examples involving resonant planetary systems, Kozai-Lidov cycles, close encounters, radiation pressure, quadrupole moment and generic damping functions that can, among other things, be used to simulate planet-disc interactions. Other non-conservative forces can be added easily.

  19. Dynamic analysis using superelements for a large helicopter model

    NASA Technical Reports Server (NTRS)

    Patel, M. P.; Shah, L. C.

    1978-01-01

    Using superelements (substructures), modal and frequency response analysis was performed for a large model of the Advanced Attack Helicopter developed for the U.S. Army. Whiffletree concept was employed so that the residual structure along with the various superelements could be represented as beam-like structures for economical and accurate dynamic analysis. A very large DMAP alter to the rigid format was developed so that the modal analysis, the frequency response, and the strain energy in each component could be computed in the same run.

  20. Dynamics of two nonlinear oligopoly models

    NASA Astrophysics Data System (ADS)

    Ibrahim, Adyda

    2014-06-01

    This paper considers an n firms oligopoly model with isoelastic demand function and linear cost function. This model is introduced in two different dynamical systems. In the first system, firms are assumed have naive expectation, while in the second system, firms are assumed to have bounded rationality. We study the dynamics of both dynamical systems in the special case of firms behaving identically. The main result shows that as the number of firm increases, the equilibrium in the first system becomes unstable when the number of firms is greater than four, while in the second system, there is a change in the region of stability for the equilibrium.

  1. Swarm Intelligence for Urban Dynamics Modelling

    NASA Astrophysics Data System (ADS)

    Ghnemat, Rawan; Bertelle, Cyrille; Duchamp, Gérard H. E.

    2009-04-01

    In this paper, we propose swarm intelligence algorithms to deal with dynamical and spatial organization emergence. The goal is to model and simulate the developement of spatial centers using multi-criteria. We combine a decentralized approach based on emergent clustering mixed with spatial constraints or attractions. We propose an extension of the ant nest building algorithm with multi-center and adaptive process. Typically, this model is suitable to analyse and simulate urban dynamics like gentrification or the dynamics of the cultural equipment in urban area.

  2. Swarm Intelligence for Urban Dynamics Modelling

    SciTech Connect

    Ghnemat, Rawan; Bertelle, Cyrille; Duchamp, Gerard H. E.

    2009-04-16

    In this paper, we propose swarm intelligence algorithms to deal with dynamical and spatial organization emergence. The goal is to model and simulate the developement of spatial centers using multi-criteria. We combine a decentralized approach based on emergent clustering mixed with spatial constraints or attractions. We propose an extension of the ant nest building algorithm with multi-center and adaptive process. Typically, this model is suitable to analyse and simulate urban dynamics like gentrification or the dynamics of the cultural equipment in urban area.

  3. Accurate blackbodies

    NASA Astrophysics Data System (ADS)

    Latvakoski, Harri M.; Watson, Mike; Topham, Shane; Scott, Deron; Wojcik, Mike; Bingham, Gail

    2010-07-01

    Infrared radiometers and spectrometers generally use blackbodies for calibration, and with the high accuracy needs of upcoming missions, blackbodies capable of meeting strict accuracy requirements are needed. One such mission, the NASA climate science mission Climate Absolute Radiance and Refractivity Observatory (CLARREO), which will measure Earth's emitted spectral radiance from orbit, has an absolute accuracy requirement of 0.1 K (3σ) at 220 K over most of the thermal infrared. Space Dynamics Laboratory (SDL) has a blackbody design capable of meeting strict modern accuracy requirements. This design is relatively simple to build, was developed for use on the ground or onorbit, and is readily scalable for aperture size and required performance. These-high accuracy blackbodies are currently in use as a ground calibration unit and with a high-altitude balloon instrument. SDL is currently building a prototype blackbody to demonstrate the ability to achieve very high accuracy, and we expect it to have emissivity of ~0.9999 from 1.5 to 50 μm, temperature uncertainties of ~25 mK, and radiance uncertainties of ~10 mK due to temperature gradients. The high emissivity and low thermal gradient uncertainties are achieved through cavity design, while the low temperature uncertainty is attained by including phase change materials such as mercury, gallium, and water in the blackbody. Blackbody temperature sensors are calibrated at the melt points of these materials, which are determined by heating through their melt point. This allows absolute temperature calibration traceable to the SI temperature scale.

  4. Integration of Dynamic Models in Range Operations

    NASA Technical Reports Server (NTRS)

    Bardina, Jorge; Thirumalainambi, Rajkumar

    2004-01-01

    This work addresses the various model interactions in real-time to make an efficient internet based decision making tool for Shuttle launch. The decision making tool depends on the launch commit criteria coupled with physical models. Dynamic interaction between a wide variety of simulation applications and techniques, embedded algorithms, and data visualizations are needed to exploit the full potential of modeling and simulation. This paper also discusses in depth details of web based 3-D graphics and applications to range safety. The advantages of this dynamic model integration are secure accessibility and distribution of real time information to other NASA centers.

  5. Dynamics of the Standard Model

    NASA Astrophysics Data System (ADS)

    Donoghue, John F.; Golowich, Eugene; Holstein, Barry R.

    2014-04-01

    Preface; 1. Inputs to the Standard Model; 2. Interactions of the Standard Model; 3. Symmetries and anomalies; 4. Introduction to effective field theory; 5. Charged leptons; 6. Neutrinos; 7. Effective field theory for low energy QCD; 8. Weak interactions of Kaons; 9. Mass mixing and CP violation; 10. The Nc-1 expansion; 11. Phenomenological models; 12. Baryon properties; 13. Hadron spectroscopy; 14. Weak interactions of heavy quarks; 15. The Higgs boson; 16. The electroweak sector; Appendixes; References; Index.

  6. Dynamical model for DNA sequences

    NASA Astrophysics Data System (ADS)

    Allegrini, P.; Barbi, M.; Grigolini, P.; West, B. J.

    1995-11-01

    We address the problem of DNA sequences, developing a ``dynamical'' method based on the assumption that the statistical properties of DNA paths are determined by the joint action of two processes, one deterministic with long-range correlations, and the other random and δ-function correlated. The generator of the deterministic evolution is a nonlinear map, belonging to a class of maps recently tailored to mimic the processes of weak chaos that are responsible for the birth of anomalous diffusion. It is assumed that the deterministic process corresponds to unknown biological rules that determine the DNA path, whereas the noise mimics the influence of an infinite-dimensional environment on the biological process under study. We prove that the resulting diffusion process, if the effect of the random process is neglected, is an α-stable Lévy process with 1<α<2. We also show that, if the diffusion process is determined by the joint action of the deterministic and the random process, the correlation effects of the ``deterministic dynamics'' are cancelled on the short-range scale, but show up in the long-range one. We denote our prescription to generate statistical sequences as the copying mistake map (CMM). We carry out our analysis of several DNA sequences and their CMM realizations with a variety of techniques, and we especially focus on a method of regression to equilibrium, which we call the Onsager analysis. With these techniques we establish the statistical equivalence of the real DNA sequences with their CMM realizations. We show that long-range correlations are present in exons as well as in introns, but are difficult to detect, since the exon ``dynamics'' is shown to be determined by the entanglement of three distinct and independent CMM's.

  7. Multi-scale modelling and dynamics

    NASA Astrophysics Data System (ADS)

    Müller-Plathe, Florian

    Moving from a fine-grained particle model to one of lower resolution leads, with few exceptions, to an acceleration of molecular mobility, higher diffusion coefficient, lower viscosities and more. On top of that, the level of acceleration is often different for different dynamical processes as well as for different state points. While the reasons are often understood, the fact that coarse-graining almost necessarily introduces unpredictable acceleration of the molecular dynamics severely limits its usefulness as a predictive tool. There are several attempts under way to remedy these shortcoming of coarse-grained models. On the one hand, we follow bottom-up approaches. They attempt already when the coarse-graining scheme is conceived to estimate their impact on the dynamics. This is done by excess-entropy scaling. On the other hand, we also pursue a top-down development. Here we start with a very coarse-grained model (dissipative particle dynamics) which in its native form produces qualitatively wrong polymer dynamics, as its molecules cannot entangle. This model is modified by additional temporary bonds, so-called slip springs, to repair this defect. As a result, polymer melts and solutions described by the slip-spring DPD model show correct dynamical behaviour. Read more: ``Excess entropy scaling for the segmental and global dynamics of polyethylene melts'', E. Voyiatzis, F. Müller-Plathe, and M.C. Böhm, Phys. Chem. Chem. Phys. 16, 24301-24311 (2014). [DOI: 10.1039/C4CP03559C] ``Recovering the Reptation Dynamics of Polymer Melts in Dissipative Particle Dynamics Simulations via Slip-Springs'', M. Langeloth, Y. Masubuchi, M. C. Böhm, and F. Müller-Plathe, J. Chem. Phys. 138, 104907 (2013). [DOI: 10.1063/1.4794156].

  8. Calibration of Reduced Dynamic Models of Power Systems using Phasor Measurement Unit (PMU) Data

    SciTech Connect

    Zhou, Ning; Lu, Shuai; Singh, Ruchi; Elizondo, Marcelo A.

    2011-09-23

    Accuracy of a power system dynamic model is essential to the secure and efficient operation of the system. Lower confidence on model accuracy usually leads to conservative operation and lowers asset usage. To improve model accuracy, identification algorithms have been developed to calibrate parameters of individual components using measurement data from staged tests. To facilitate online dynamic studies for large power system interconnections, this paper proposes a model reduction and calibration approach using phasor measurement unit (PMU) data. First, a model reduction method is used to reduce the number of dynamic components. Then, a calibration algorithm is developed to estimate parameters of the reduced model. This approach will help to maintain an accurate dynamic model suitable for online dynamic studies. The performance of the proposed method is verified through simulation studies.

  9. Accurate prediction of interference minima in linear molecular harmonic spectra by a modified two-center model

    NASA Astrophysics Data System (ADS)

    Xin, Cui; Di-Yu, Zhang; Gao, Chen; Ji-Gen, Chen; Si-Liang, Zeng; Fu-Ming, Guo; Yu-Jun, Yang

    2016-03-01

    We demonstrate that the interference minima in the linear molecular harmonic spectra can be accurately predicted by a modified two-center model. Based on systematically investigating the interference minima in the linear molecular harmonic spectra by the strong-field approximation (SFA), it is found that the locations of the harmonic minima are related not only to the nuclear distance between the two main atoms contributing to the harmonic generation, but also to the symmetry of the molecular orbital. Therefore, we modify the initial phase difference between the double wave sources in the two-center model, and predict the harmonic minimum positions consistent with those simulated by SFA. Project supported by the National Basic Research Program of China (Grant No. 2013CB922200) and the National Natural Science Foundation of China (Grant Nos. 11274001, 11274141, 11304116, 11247024, and 11034003), and the Jilin Provincial Research Foundation for Basic Research, China (Grant Nos. 20130101012JC and 20140101168JC).

  10. Accurate prediction model of bead geometry in crimping butt of the laser brazing using generalized regression neural network

    NASA Astrophysics Data System (ADS)

    Rong, Y. M.; Chang, Y.; Huang, Y.; Zhang, G. J.; Shao, X. Y.

    2015-12-01

    There are few researches that concentrate on the prediction of the bead geometry for laser brazing with crimping butt. This paper addressed the accurate prediction of the bead profile by developing a generalized regression neural network (GRNN) algorithm. Firstly GRNN model was developed and trained to decrease the prediction error that may be influenced by the sample size. Then the prediction accuracy was demonstrated by comparing with other articles and back propagation artificial neural network (BPNN) algorithm. Eventually the reliability and stability of GRNN model were discussed from the points of average relative error (ARE), mean square error (MSE) and root mean square error (RMSE), while the maximum ARE and MSE were 6.94% and 0.0303 that were clearly less than those (14.28% and 0.0832) predicted by BPNN. Obviously, it was proved that the prediction accuracy was improved at least 2 times, and the stability was also increased much more.

  11. Uncertainty and Sensitivity in Surface Dynamics Modeling

    NASA Astrophysics Data System (ADS)

    Kettner, Albert J.; Syvitski, James P. M.

    2016-05-01

    Papers for this special issue on 'Uncertainty and Sensitivity in Surface Dynamics Modeling' heralds from papers submitted after the 2014 annual meeting of the Community Surface Dynamics Modeling System or CSDMS. CSDMS facilitates a diverse community of experts (now in 68 countries) that collectively investigate the Earth's surface-the dynamic interface between lithosphere, hydrosphere, cryosphere, and atmosphere, by promoting, developing, supporting and disseminating integrated open source software modules. By organizing more than 1500 researchers, CSDMS has the privilege of identifying community strengths and weaknesses in the practice of software development. We recognize, for example, that progress has been slow on identifying and quantifying uncertainty and sensitivity in numerical modeling of earth's surface dynamics. This special issue is meant to raise awareness for these important subjects and highlight state-of-the-art progress.

  12. Energy Balance Models and Planetary Dynamics

    NASA Technical Reports Server (NTRS)

    Domagal-Goldman, Shawn

    2012-01-01

    We know that planetary dynamics can have a significant affect on the climate of planets. Planetary dynamics dominate the glacial-interglacial periods on Earth, leaving a significant imprint on the geological record. They have also been demonstrated to have a driving influence on the climates of other planets in our solar system. We should therefore expect th.ere to be similar relationships on extrasolar planets. Here we describe a simple energy balance model that can predict the growth and thickness of glaciers, and their feedbacks on climate. We will also describe model changes that we have made to include planetary dynamics effects. This is the model we will use at the start of our collaboration to handle the influence of dynamics on climate.

  13. Dynamic and Structural Gas Turbine Engine Modeling

    NASA Technical Reports Server (NTRS)

    Turso, James A.

    2003-01-01

    Model the interactions between the structural dynamics and the performance dynamics of a gas turbine engine. Generally these two aspects are considered separate, unrelated phenomena and are studied independently. For diagnostic purposes, it is desirable to bring together as much information as possible, and that involves understanding how performance is affected by structural dynamics (if it is) and vice versa. This can involve the relationship between thrust response and the excitation of structural modes, for instance. The job will involve investigating and characterizing these dynamical relationships, generating a model that incorporates them, and suggesting and/or developing diagnostic and prognostic techniques that can be incorporated in a data fusion system. If no coupling is found, at the least a vibration model should be generated that can be used for diagnostics and prognostics related to blade loss, for instance.

  14. 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. PMID:15794139

  15. Synaptic dynamics: linear model and adaptation algorithm.

    PubMed

    Yousefi, Ali; Dibazar, Alireza A; Berger, Theodore W

    2014-08-01

    In this research, temporal processing in brain neural circuitries is addressed by a dynamic model of synaptic connections in which the synapse model accounts for both pre- and post-synaptic processes determining its temporal dynamics and strength. Neurons, which are excited by the post-synaptic potentials of hundred of the synapses, build the computational engine capable of processing dynamic neural stimuli. Temporal dynamics in neural models with dynamic synapses will be analyzed, and learning algorithms for synaptic adaptation of neural networks with hundreds of synaptic connections are proposed. The paper starts by introducing a linear approximate model for the temporal dynamics of synaptic transmission. The proposed linear model substantially simplifies the analysis and training of spiking neural networks. Furthermore, it is capable of replicating the synaptic response of the non-linear facilitation-depression model with an accuracy better than 92.5%. In the second part of the paper, a supervised spike-in-spike-out learning rule for synaptic adaptation in dynamic synapse neural networks (DSNN) is proposed. The proposed learning rule is a biologically plausible process, and it is capable of simultaneously adjusting both pre- and post-synaptic components of individual synapses. The last section of the paper starts with presenting the rigorous analysis of the learning algorithm in a system identification task with hundreds of synaptic connections which confirms the learning algorithm's accuracy, repeatability and scalability. The DSNN is utilized to predict the spiking activity of cortical neurons and pattern recognition tasks. The DSNN model is demonstrated to be a generative model capable of producing different cortical neuron spiking patterns and CA1 Pyramidal neurons recordings. A single-layer DSNN classifier on a benchmark pattern recognition task outperforms a 2-Layer Neural Network and GMM classifiers while having fewer numbers of free parameters and

  16. Radiation Belt Electron Dynamics: Modeling Atmospheric Losses

    NASA Technical Reports Server (NTRS)

    Selesnick, R. S.

    2003-01-01

    The first year of work on this project has been completed. This report provides a summary of the progress made and the plan for the coming year. Also included with this report is a preprint of an article that was accepted for publication in Journal of Geophysical Research and describes in detail most of the results from the first year of effort. The goal for the first year was to develop a radiation belt electron model for fitting to data from the SAMPEX and Polar satellites that would provide an empirical description of the electron losses into the upper atmosphere. This was largely accomplished according to the original plan (with one exception being that, for reasons described below, the inclusion of the loss cone electrons in the model was deferred). The main concerns at the start were to accurately represent the balance between pitch angle diffusion and eastward drift that determines the dominant features of the low altitude data, and then to accurately convert the model into simulated data based on the characteristics of the particular electron detectors. Considerable effort was devoted to achieving these ends. Once the model was providing accurate results it was applied to data sets selected from appropriate periods in 1997, 1998, and 1999. For each interval of -30 to 60 days, the model parameters were calculated daily, thus providing good short and long term temporal resolution, and for a range of radial locations from L = 2.7 to 3.9. .

  17. Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    2001-01-01

    The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be

  18. Influence of MR damper modeling on vehicle dynamics

    NASA Astrophysics Data System (ADS)

    de-J Lozoya-Santos, Jorge; Morales-Menendez, Ruben; Ramirez-Mendoza, Ricardo A.; Vivas-Lopez, Carlos A.

    2013-12-01

    The influence of magneto-rheological damper modeling in vehicle dynamics analysis is studied. Several tests using CarSim™ compare a four-corner controlled semi-active suspension for two different magneto-rheological damper models. The magneto-rheological damper characteristics were identified from experimental data. A model-free controller discards the influence of control and emphasizes the compliance of the magneto-rheological damper model; the characteristics of the vehicle index performance considered were comfort, road holding, handling, roll and suspension deflection. The comparison for magneto-rheological damper dynamics and semi-active suspension covers the automotive bandwidth. The results show that high precision of a magneto-rheological damper model as an isolated feature is not enough. The magneto-rheological damper model, as a component of a vehicle suspension, needs to simulate with passive precision and variable damping forces. The findings exhibit the requisite of accurate models for evaluation of semi-active control systems in classic tests. The lack of the friction component in a magneto-rheological damper model leads to an overestimation in handling and stability.

  19. Accurate Segmentation of CT Male Pelvic Organs via Regression-Based Deformable Models and Multi-Task Random Forests.

    PubMed

    Gao, Yaozong; Shao, Yeqin; Lian, Jun; Wang, Andrew Z; Chen, Ronald C; Shen, Dinggang

    2016-06-01

    Segmenting male pelvic organs from CT images is a prerequisite for prostate cancer radiotherapy. The efficacy of radiation treatment highly depends on segmentation accuracy. However, accurate segmentation of male pelvic organs is challenging due to low tissue contrast of CT images, as well as large variations of shape and appearance of the pelvic organs. Among existing segmentation methods, deformable models are the most popular, as shape prior can be easily incorporated to regularize the segmentation. Nonetheless, the sensitivity to initialization often limits their performance, especially for segmenting organs with large shape variations. In this paper, we propose a novel approach to guide deformable models, thus making them robust against arbitrary initializations. Specifically, we learn a displacement regressor, which predicts 3D displacement from any image voxel to the target organ boundary based on the local patch appearance. This regressor provides a non-local external force for each vertex of deformable model, thus overcoming the initialization problem suffered by the traditional deformable models. To learn a reliable displacement regressor, two strategies are particularly proposed. 1) A multi-task random forest is proposed to learn the displacement regressor jointly with the organ classifier; 2) an auto-context model is used to iteratively enforce structural information during voxel-wise prediction. Extensive experiments on 313 planning CT scans of 313 patients show that our method achieves better results than alternative classification or regression based methods, and also several other existing methods in CT pelvic organ segmentation. PMID:26800531

  20. Accurate Characterization of Ion Transport Properties in Binary Symmetric Electrolytes Using In Situ NMR Imaging and Inverse Modeling.

    PubMed

    Sethurajan, Athinthra Krishnaswamy; Krachkovskiy, Sergey A; Halalay, Ion C; Goward, Gillian R; Protas, Bartosz

    2015-09-17

    We used NMR imaging (MRI) combined with data analysis based on inverse modeling of the mass transport problem to determine ionic diffusion coefficients and transference numbers in electrolyte solutions of interest for Li-ion batteries. Sensitivity analyses have shown that accurate estimates of these parameters (as a function of concentration) are critical to the reliability of the predictions provided by models of porous electrodes. The inverse modeling (IM) solution was generated with an extension of the Planck-Nernst model for the transport of ionic species in electrolyte solutions. Concentration-dependent diffusion coefficients and transference numbers were derived using concentration profiles obtained from in situ (19)F MRI measurements. Material properties were reconstructed under minimal assumptions using methods of variational optimization to minimize the least-squares deviation between experimental and simulated concentration values with uncertainty of the reconstructions quantified using a Monte Carlo analysis. The diffusion coefficients obtained by pulsed field gradient NMR (PFG-NMR) fall within the 95% confidence bounds for the diffusion coefficient values obtained by the MRI+IM method. The MRI+IM method also yields the concentration dependence of the Li(+) transference number in agreement with trends obtained by electrochemical methods for similar systems and with predictions of theoretical models for concentrated electrolyte solutions, in marked contrast to the salt concentration dependence of transport numbers determined from PFG-NMR data. PMID:26247105

  1. Observed allocations of productivity and biomass, and turnover times in tropical forests are not accurately represented in CMIP5 Earth system models

    NASA Astrophysics Data System (ADS)

    Negrón-Juárez, Robinson I.; Koven, Charles D.; Riley, William J.; Knox, Ryan G.; Chambers, Jeffrey Q.

    2015-06-01

    A significant fraction of anthropogenic CO2 emissions is assimilated by tropical forests and stored as biomass, slowing the accumulation of CO2 in the atmosphere. Because different plant tissues have different functional roles and turnover times, predictions of carbon balance of tropical forests depend on how earth system models (ESMs) represent the dynamic allocation of productivity to different tree compartments. This study shows that observed allocation of productivity, biomass, and turnover times of main tree compartments (leaves, wood, and roots) are not accurately represented in Coupled Model Intercomparison Project Phase 5 ESMs. In particular, observations indicate that biomass saturates with increasing productivity. In contrast, most models predict continuous increases in biomass with increases in productivity. This bias may lead to an over-prediction of carbon uptake in response to CO2 or climate-driven changes in productivity. Compartment-specific productivity and biomass are useful benchmarks to assess terrestrial ecosystem model performance. Improvements in the predicted allocation patterns and turnover times by ESMs will reduce uncertainties in climate predictions.

  2. Modeling of Intracranial Pressure Dynamics

    PubMed Central

    Griffith, Richard L.; Sullivan, Humbert G.; Miller, J. Douglas

    1978-01-01

    Digital computer simulation is utilized to test hypotheses regarding poorly understood mechanisms of intracranial pressure change. The simulation produces graphic output similar to records from polygraph recorders used in patient monitoring and in animal experimentation. The structure of the model is discussed. The mathematic model perfected by the comparison between simulation and experiment will constitute a formulation of medical information applicable to automated clinical monitoring and treatment of intracranial hypertension.

  3. SU-E-T-475: An Accurate Linear Model of Tomotherapy MLC-Detector System for Patient Specific Delivery QA

    SciTech Connect

    Chen, Y; Mo, X; Chen, M; Olivera, G; Parnell, D; Key, S; Lu, W; Reeher, M; Galmarini, D

    2014-06-01

    Purpose: An accurate leaf fluence model can be used in applications such as patient specific delivery QA and in-vivo dosimetry for TomoTherapy systems. It is known that the total fluence is not a linear combination of individual leaf fluence due to leakage-transmission, tongue-and-groove, and source occlusion effect. Here we propose a method to model the nonlinear effects as linear terms thus making the MLC-detector system a linear system. Methods: A leaf pattern basis (LPB) consisting of no-leaf-open, single-leaf-open, double-leaf-open and triple-leaf-open patterns are chosen to represent linear and major nonlinear effects of leaf fluence as a linear system. An arbitrary leaf pattern can be expressed as (or decomposed to) a linear combination of the LPB either pulse by pulse or weighted by dwelling time. The exit detector responses to the LPB are obtained by processing returned detector signals resulting from the predefined leaf patterns for each jaw setting. Through forward transformation, detector signal can be predicted given a delivery plan. An equivalent leaf open time (LOT) sinogram containing output variation information can also be inversely calculated from the measured detector signals. Twelve patient plans were delivered in air. The equivalent LOT sinograms were compared with their planned sinograms. Results: The whole calibration process was done in 20 minutes. For two randomly generated leaf patterns, 98.5% of the active channels showed differences within 0.5% of the local maximum between the predicted and measured signals. Averaged over the twelve plans, 90% of LOT errors were within +/−10 ms. The LOT systematic error increases and shows an oscillating pattern when LOT is shorter than 50 ms. Conclusion: The LPB method models the MLC-detector response accurately, which improves patient specific delivery QA and in-vivo dosimetry for TomoTherapy systems. It is sensitive enough to detect systematic LOT errors as small as 10 ms.

  4. Toward accurate modelling of the non-linear matter bispectrum: standard perturbation theory and transients from initial conditions

    NASA Astrophysics Data System (ADS)

    McCullagh, Nuala; Jeong, Donghui; Szalay, Alexander S.

    2016-01-01

    Accurate modelling of non-linearities in the galaxy bispectrum, the Fourier transform of the galaxy three-point correlation function, is essential to fully exploit it as a cosmological probe. In this paper, we present numerical and theoretical challenges in modelling the non-linear bispectrum. First, we test the robustness of the matter bispectrum measured from N-body simulations using different initial conditions generators. We run a suite of N-body simulations using the Zel'dovich approximation and second-order Lagrangian perturbation theory (2LPT) at different starting redshifts, and find that transients from initial decaying modes systematically reduce the non-linearities in the matter bispectrum. To achieve 1 per cent accuracy in the matter bispectrum at z ≤ 3 on scales k < 1 h Mpc-1, 2LPT initial conditions generator with initial redshift z ≳ 100 is required. We then compare various analytical formulas and empirical fitting functions for modelling the non-linear matter bispectrum, and discuss the regimes for which each is valid. We find that the next-to-leading order (one-loop) correction from standard perturbation theory matches with N-body results on quasi-linear scales for z ≥ 1. We find that the fitting formula in Gil-Marín et al. accurately predicts the matter bispectrum for z ≤ 1 on a wide range of scales, but at higher redshifts, the fitting formula given in Scoccimarro & Couchman gives the best agreement with measurements from N-body simulations.

  5. Accurate prediction of interfacial residues in two-domain proteins using evolutionary information: implications for three-dimensional modeling.

    PubMed

    Bhaskara, Ramachandra M; Padhi, Amrita; Srinivasan, Narayanaswamy

    2014-07-01

    With the preponderance of multidomain proteins in eukaryotic genomes, it is essential to recognize the constituent domains and their functions. Often function involves communications across the domain interfaces, and the knowledge of the interacting sites is essential to our understanding of the structure-function relationship. Using evolutionary information extracted from homologous domains in at least two diverse domain architectures (single and multidomain), we predict the interface residues corresponding to domains from the two-domain proteins. We also use information from the three-dimensional structures of individual domains of two-domain proteins to train naïve Bayes classifier model to predict the interfacial residues. Our predictions are highly accurate (∼85%) and specific (∼95%) to the domain-domain interfaces. This method is specific to multidomain proteins which contain domains in at least more than one protein architectural context. Using predicted residues to constrain domain-domain interaction, rigid-body docking was able to provide us with accurate full-length protein structures with correct orientation of domains. We believe that these results can be of considerable interest toward rational protein and interaction design, apart from providing us with valuable information on the nature of interactions. PMID:24375512

  6. A homotopy-based sparse representation for fast and accurate shape prior modeling in liver surgical planning.

    PubMed

    Wang, Guotai; Zhang, Shaoting; Xie, Hongzhi; Metaxas, Dimitris N; Gu, Lixu

    2015-01-01

    Shape prior plays an important role in accurate and robust liver segmentation. However, liver shapes have complex variations and accurate modeling of liver shapes is challenging. Using large-scale training data can improve the accuracy but it limits the computational efficiency. In order to obtain accurate liver shape priors without sacrificing the efficiency when dealing with large-scale training data, we investigate effective and scalable shape prior modeling method that is more applicable in clinical liver surgical planning system. We employed the Sparse Shape Composition (SSC) to represent liver shapes by an optimized sparse combination of shapes in the repository, without any assumptions on parametric distributions of liver shapes. To leverage large-scale training data and improve the computational efficiency of SSC, we also introduced a homotopy-based method to quickly solve the L1-norm optimization problem in SSC. This method takes advantage of the sparsity of shape modeling, and solves the original optimization problem in SSC by continuously transforming it into a series of simplified problems whose solution is fast to compute. When new training shapes arrive gradually, the homotopy strategy updates the optimal solution on the fly and avoids re-computing it from scratch. Experiments showed that SSC had a high accuracy and efficiency in dealing with complex liver shape variations, excluding gross errors and preserving local details on the input liver shape. The homotopy-based SSC had a high computational efficiency, and its runtime increased very slowly when repository's capacity and vertex number rose to a large degree. When repository's capacity was 10,000, with 2000 vertices on each shape, homotopy method cost merely about 11.29 s to solve the optimization problem in SSC, nearly 2000 times faster than interior point method. The dice similarity coefficient (DSC), average symmetric surface distance (ASD), and maximum symmetric surface distance measurement

  7. Dynamics of internal models in game players

    NASA Astrophysics Data System (ADS)

    Taiji, Makoto; Ikegami, Takashi

    1999-10-01

    A new approach for the study of social games and communications is proposed. Games are simulated between cognitive players who build the opponent’s internal model and decide their next strategy from predictions based on the model. In this paper, internal models are constructed by the recurrent neural network (RNN), and the iterated prisoner’s dilemma game is performed. The RNN allows us to express the internal model in a geometrical shape. The complicated transients of actions are observed before the stable mutually defecting equilibrium is reached. During the transients, the model shape also becomes complicated and often experiences chaotic changes. These new chaotic dynamics of internal models reflect the dynamical and high-dimensional rugged landscape of the internal model space.

  8. A stochastic evolutionary model for survival dynamics

    NASA Astrophysics Data System (ADS)

    Fenner, Trevor; Levene, Mark; Loizou, George

    2014-09-01

    The recent interest in human dynamics has led researchers to investigate the stochastic processes that explain human behaviour in different contexts. Here we propose a generative model to capture the essential dynamics of survival analysis, traditionally employed in clinical trials and reliability analysis in engineering. In our model, the only implicit assumption made is that the longer an actor has been in the system, the more likely it is to have failed. We derive a power-law distribution for the process and provide preliminary empirical evidence for the validity of the model from two well-known survival analysis data sets.

  9. Dynamical modeling of laser ablation processes

    SciTech Connect

    Leboeuf, J.N.; Chen, K.R.; Donato, J.M.; Geohegan, D.B.; Liu, C.L.; Puretzky, A.A.; Wood, R.F.

    1995-09-01

    Several physics and computational approaches have been developed to globally characterize phenomena important for film growth by pulsed laser deposition of materials. These include thermal models of laser-solid target interactions that initiate the vapor plume; plume ionization and heating through laser absorption beyond local thermodynamic equilibrium mechanisms; gas dynamic, hydrodynamic, and collisional descriptions of plume transport; and molecular dynamics models of the interaction of plume particles with the deposition substrate. The complexity of the phenomena involved in the laser ablation process is matched by the diversity of the modeling task, which combines materials science, atomic physics, and plasma physics.

  10. Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction.

    PubMed

    Willow, Soohaeng Yoo; Salim, Michael A; Kim, Kwang S; Hirata, So

    2015-01-01

    A direct, simultaneous calculation of properties of a liquid using an ab initio electron-correlated theory has long been unthinkable. Here we present structural, dynamical, and response properties of liquid water calculated by ab initio molecular dynamics using the embedded-fragment spin-component-scaled second-order many-body perturbation method with the aug-cc-pVDZ basis set. This level of theory is chosen as it accurately and inexpensively reproduces the water dimer potential energy surface from the coupled-cluster singles, doubles, and noniterative triples with the aug-cc-pVQZ basis set, which is nearly exact. The calculated radial distribution function, self-diffusion coefficient, coordinate number, and dipole moment, as well as the infrared and Raman spectra are in excellent agreement with experimental results. The shapes and widths of the OH stretching bands in the infrared and Raman spectra and their isotropic-anisotropic Raman noncoincidence, which reflect the diverse local hydrogen-bond environment, are also reproduced computationally. The simulation also reveals intriguing dynamic features of the environment, which are difficult to probe experimentally, such as a surprisingly large fluctuation in the coordination number and the detailed mechanism by which the hydrogen donating water molecules move across the first and second shells, thereby causing this fluctuation. PMID:26400690

  11. Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

    PubMed Central

    Willow, Soohaeng Yoo; Salim, Michael A.; Kim, Kwang S.; Hirata, So

    2015-01-01

    A direct, simultaneous calculation of properties of a liquid using an ab initio electron-correlated theory has long been unthinkable. Here we present structural, dynamical, and response properties of liquid water calculated by ab initio molecular dynamics using the embedded-fragment spin-component-scaled second-order many-body perturbation method with the aug-cc-pVDZ basis set. This level of theory is chosen as it accurately and inexpensively reproduces the water dimer potential energy surface from the coupled-cluster singles, doubles, and noniterative triples with the aug-cc-pVQZ basis set, which is nearly exact. The calculated radial distribution function, self-diffusion coefficient, coordinate number, and dipole moment, as well as the infrared and Raman spectra are in excellent agreement with experimental results. The shapes and widths of the OH stretching bands in the infrared and Raman spectra and their isotropic-anisotropic Raman noncoincidence, which reflect the diverse local hydrogen-bond environment, are also reproduced computationally. The simulation also reveals intriguing dynamic features of the environment, which are difficult to probe experimentally, such as a surprisingly large fluctuation in the coordination number and the detailed mechanism by which the hydrogen donating water molecules move across the first and second shells, thereby causing this fluctuation. PMID:26400690

  12. A dynamical model for the Utricularia trap

    PubMed Central

    Llorens, Coraline; Argentina, Médéric; Bouret, Yann; Marmottant, Philippe; Vincent, Olivier

    2012-01-01

    We propose a model that captures the dynamics of a carnivorous plant, Utricularia inflata. This plant possesses tiny traps for capturing small aquatic animals. Glands pump water out of the trap, yielding a negative pressure difference between the plant and its surroundings. The trap door is set into a meta-stable state and opens quickly as an extra pressure is generated by the displacement of a potential prey. As the door opens, the pressure difference sucks the animal into the trap. We write an ODE model that captures all the physics at play. We show that the dynamics of the plant is quite similar to neuronal dynamics and we analyse the effect of a white noise on the dynamics of the trap. PMID:22859569

  13. Dynamic Characterization and Modeling of Potting Materials for Electronics Assemblies

    NASA Astrophysics Data System (ADS)

    Joshi, Vasant; Lee, Gilbert; Santiago, Jaime

    2015-06-01

    Prediction of survivability of encapsulated electronic components subject to impact relies on accurate modeling. Both static and dynamic characterization of encapsulation material is needed to generate a robust material model. Current focus is on potting materials to mitigate high rate loading on impact. In this effort, encapsulation scheme consists of layers of polymeric material Sylgard 184 and Triggerbond Epoxy-20-3001. Experiments conducted for characterization of materials include conventional tension and compression tests, Hopkinson bar, dynamic material analyzer (DMA) and a non-conventional accelerometer based resonance tests for obtaining high frequency data. For an ideal material, data can be fitted to Williams-Landel-Ferry (WLF) model. A new temperature-time shift (TTS) macro was written to compare idealized temperature shift factor (WLF model) with experimental incremental shift factors. Deviations can be observed by comparison of experimental data with the model fit to determine the actual material behavior. Similarly, another macro written for obtaining Ogden model parameter from Hopkinson Bar tests indicates deviations from experimental high strain rate data. In this paper, experimental results for different materials used for mitigating impact, and ways to combine data from resonance, DMA and Hopkinson bar together with modeling refinements will be presented.

  14. Session 6: Dynamic Modeling and Systems Analysis

    NASA Technical Reports Server (NTRS)

    Csank, Jeffrey; Chapman, Jeffryes; May, Ryan

    2013-01-01

    These presentations cover some of the ongoing work in dynamic modeling and dynamic systems analysis. The first presentation discusses dynamic systems analysis and how to integrate dynamic performance information into the systems analysis. The ability to evaluate the dynamic performance of an engine design may allow tradeoffs between the dynamic performance and operability of a design resulting in a more efficient engine design. The second presentation discusses the Toolbox for Modeling and Analysis of Thermodynamic Systems (T-MATS). T-MATS is a Simulation system with a library containing the basic building blocks that can be used to create dynamic Thermodynamic Systems. Some of the key features include Turbo machinery components, such as turbines, compressors, etc., and basic control system blocks. T-MAT is written in the Matlab-Simulink environment and is open source software. The third presentation focuses on getting additional performance from the engine by allowing the limit regulators only to be active when a limit is danger of being violated. Typical aircraft engine control architecture is based on MINMAX scheme, which is designed to keep engine operating within prescribed mechanical/operational safety limits. Using a conditionally active min-max limit regulator scheme, additional performance can be gained by disabling non-relevant limit regulators

  15. Modeling of Dynamic FRC Formation

    NASA Astrophysics Data System (ADS)

    Mok, Yung; Barnes, Dan; Dettrick, Sean

    2010-11-01

    We have developed a 2-D resistive MHD code, Lamy Ridge, to simulate the entire FRC formation process in Tri Alpha's C2 device, including initial formation, translation, merging and settling into equilibrium. Two FRC's can be created simultaneously, and then translated toward each other so that they merge into a single FRC. The code couples the external circuits around the formation tubes to the partially ionized plasma inside. Plasma and neutral gas are treated as two fluids. Dynamic and energetic equations, which take into account ionization and charge exchange, are solved in a time advance manner. The geometric shape of the vessel is specified by a set of inputs that defines the boundaries, which are handled by a cut-cell algorithm in the code. Multiple external circuits and field coils can be easily added, removed or relocated through individual inputs. The design of the code is modular and flexible so that it can be applied to future devices. The results of the code are in reasonable agreement with experimental measurements on the C2 device.

  16. Dynamical Modeling of Surface Tension

    NASA Technical Reports Server (NTRS)

    Brackbill, Jeremiah U.; Kothe, Douglas B.

    1996-01-01

    In a recent review it is said that free-surface flows 'represent some of the difficult remaining challenges in computational fluid dynamics'. There has been progress with the development of new approaches to treating interfaces, such as the level-set method and the improvement of older methods such as the VOF method. A common theme of many of the new developments has been the regularization of discontinuities at the interface. One example of this approach is the continuum surface force (CSF) formulation for surface tension, which replaces the surface stress given by Laplace's equation by an equivalent volume force. Here, we describe how CSF formulation might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin (1996). This reformulation suggests that if one eliminates the computation of curvature in terms of a unit normal vector, parasitic currents may be eliminated. For this reformulation to work, it is necessary that transition region thickness be controlled. Various means for this, in addition to the one discussed by Jacqmin (1996), are discussed.

  17. A dynamic model for material removal in ultrasonic machining

    SciTech Connect

    Wang, Z.Y.; Rojurkar, K.P.

    1995-12-31

    This paper proposes a dynamic model of the material removal mechanism and provides a relationship between material removal rate and operation parameters in ultrasonic machining (USM). The model incorporates effect of high values of vibration amplitude, frequency and grit size. The effect of non-uniformity of abrasive grits is also considered by using a probability distribution for the diameter of the abrasive particles. The model is able to predict accurately the increasing rate of material removal for increasing values of amplitude and frequency. It can also be used to determine the reducing rate of material removal, after a certain maximum level is attained, for further increments of vibration amplitude and frequency. Equations representing the dynamic normal stress and elastic displacement of work-piece caused by the impact of an arbitrary grit are used in developing a model considering the dynamic impact phenomena of grits on the work-piece. The analysis shows that there is an effective speed zone for the tool. Within this range, grits in the cutting zone can obtain the maximum momentum and energy from the tool. During the machining process, only those grits whose sizes are in the range of the effective speed zone, can abrade work-piece most effectively.

  18. Dynamic imaging model and parameter optimization for a star tracker.

    PubMed

    Yan, Jinyun; Jiang, Jie; Zhang, Guangjun

    2016-03-21

    Under dynamic conditions, star spots move across the image plane of a star tracker and form a smeared star image. This smearing effect increases errors in star position estimation and degrades attitude accuracy. First, an analytical energy distribution model of a smeared star spot is established based on a line segment spread function because the dynamic imaging process of a star tracker is equivalent to the static imaging process of linear light sources. The proposed model, which has a clear physical meaning, explicitly reflects the key parameters of the imaging process, including incident flux, exposure time, velocity of a star spot in an image plane, and Gaussian radius. Furthermore, an analytical expression of the centroiding error of the smeared star spot is derived using the proposed model. An accurate and comprehensive evaluation of centroiding accuracy is obtained based on the expression. Moreover, analytical solutions of the optimal parameters are derived to achieve the best performance in centroid estimation. Finally, we perform numerical simulations and a night sky experiment to validate the correctness of the dynamic imaging model, the centroiding error expression, and the optimal parameters. PMID:27136791

  19. Nonequilibrium dynamics in the antiferromagnetic Hubbard model

    NASA Astrophysics Data System (ADS)

    Sandri, Matteo; Fabrizio, Michele

    2013-10-01

    We investigate by means of the time-dependent Gutzwiller variational approach the out-of-equilibrium dynamics of an antiferromagnetic state evolved with the Hubbard model Hamiltonian after a sudden change of the repulsion strength U. We find that magnetic order survives more than what is expected on the basis of thermalization arguments, in agreement with recent dynamical mean field theory calculations. In addition, we find evidence of a dynamical transition for quenches to large values of U between a coherent antiferromagnet characterized by a finite quasiparticle residue to an incoherent one with vanishing residue, which finally turns into a paramagnet for even larger U.

  20. A new algorithm for modeling friction in dynamic mechanical systems

    NASA Technical Reports Server (NTRS)

    Hill, R. E.

    1988-01-01

    A method of modeling friction forces that impede the motion of parts of dynamic mechanical systems is described. Conventional methods in which the friction effect is assumed a constant force, or torque, in a direction opposite to the relative motion, are applicable only to those cases where applied forces are large in comparison to the friction, and where there is little interest in system behavior close to the times of transitions through zero velocity. An algorithm is described that provides accurate determination of friction forces over a wide range of applied force and velocity conditions. The method avoids the simulation errors resulting from a finite integration interval used in connection with a conventional friction model, as is the case in many digital computer-based simulations. The algorithm incorporates a predictive calculation based on initial conditions of motion, externally applied forces, inertia, and integration step size. The predictive calculation in connection with an external integration process provides an accurate determination of both static and Coulomb friction forces and resulting motions in dynamic simulations. Accuracy of the results is improved over that obtained with conventional methods and a relatively large integration step size is permitted. A function block for incorporation in a specific simulation program is described. The general form of the algorithm facilitates implementation with various programming languages such as FORTRAN or C, as well as with other simulation programs.

  1. Nonlinear Dynamic Models in Advanced Life Support

    NASA Technical Reports Server (NTRS)

    Jones, Harry

    2002-01-01

    To facilitate analysis, ALS systems are often assumed to be linear and time invariant, but they usually have important nonlinear and dynamic aspects. Nonlinear dynamic behavior can be caused by time varying inputs, changes in system parameters, nonlinear system functions, closed loop feedback delays, and limits on buffer storage or processing rates. Dynamic models are usually cataloged according to the number of state variables. The simplest dynamic models are linear, using only integration, multiplication, addition, and subtraction of the state variables. A general linear model with only two state variables can produce all the possible dynamic behavior of linear systems with many state variables, including stability, oscillation, or exponential growth and decay. Linear systems can be described using mathematical analysis. Nonlinear dynamics can be fully explored only by computer simulations of models. Unexpected behavior is produced by simple models having only two or three state variables with simple mathematical relations between them. Closed loop feedback delays are a major source of system instability. Exceeding limits on buffer storage or processing rates forces systems to change operating mode. Different equilibrium points may be reached from different initial conditions. Instead of one stable equilibrium point, the system may have several equilibrium points, oscillate at different frequencies, or even behave chaotically, depending on the system inputs and initial conditions. The frequency spectrum of an output oscillation may contain harmonics and the sums and differences of input frequencies, but it may also contain a stable limit cycle oscillation not related to input frequencies. We must investigate the nonlinear dynamic aspects of advanced life support systems to understand and counter undesirable behavior.

  2. Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase

    SciTech Connect

    Gomes, Diego Enry B.; Lins, Roberto D.; Pascutti, Pedro G.; Straatsma, TP; Soares, Thereza A.

    2008-09-28

    The confinement of the metalloenzyme organophosphorous hydrolase in functionalized mesoporous silica (FMS) enhances the stability and increases catalytic specific activity by 200% compared to the enzyme in solution. The mechanism by which these processes take place is not well understood. We have developed two coarse-grain models of confinement to provide insights into how the nanocage environment steers enzyme conformational dynamics towards enhanced stability and enzymatic activity. The structural dynamics of organophosphorous hydrolase under the two confinement models are very distinct from each other. Comparisons of the present simulations show that only one model leads to an accurate depiction of the internal dynamics of the enzyme.

  3. A channel dynamics model for real-time flood forecasting

    USGS Publications Warehouse

    Hoos, A.B.; Koussis, A.D.; Beale, G.O.

    1989-01-01

    A new channel dynamics scheme ASPIRE (alternative system predictor in real time), designed specifically for real-time river flow forecasting, is introduced to reduce uncertainty in the forecast. ASPIRE is a storage routing model that limits the influence of catchment model forecast errors to the downstream station closest to the catchment. Comparisons with the Muskingum routing scheme in field tests suggest that the ASPIRE scheme can provide more accurate forecasts, probably because discharge observations are used to a maximum advantage and routing reaches (and model errors in each reach) are uncoupled. Using ASPIRE in conjunction with the Kalman filter did not improve forecast accuracy relative to a deterministic updating procedure. Theoretical analysis suggests that this is due to a large process noise to measurement noise ratio. -Authors

  4. Model for Aggregated Water Heater Load Using Dynamic Bayesian Networks

    SciTech Connect

    Vlachopoulou, Maria; Chin, George; Fuller, Jason C.; Lu, Shuai; Kalsi, Karanjit

    2012-07-19

    The transition to the new generation power grid, or “smart grid”, requires novel ways of using and analyzing data collected from the grid infrastructure. Fundamental functionalities like demand response (DR), that the smart grid needs, rely heavily on the ability of the energy providers and distributors to forecast the load behavior of appliances under different DR strategies. This paper presents a new model of aggregated water heater load, based on dynamic Bayesian networks (DBNs). The model has been validated against simulated data from an open source distribution simulation software (GridLAB-D). The results presented in this paper demonstrate that the DBN model accurately tracks the load profile curves of aggregated water heaters under different testing scenarios.

  5. Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface

    NASA Astrophysics Data System (ADS)

    Meng, Qingyong; Chen, Jun; Zhang, Dong H.

    2015-09-01

    The ring polymer molecular dynamics (RPMD) calculations are performed to calculate rate constants for the title reaction on the recently constructed potential energy surface based on permutation invariant polynomial (PIP) neural-network (NN) fitting [J. Li et al., J. Chem. Phys. 142, 204302 (2015)]. By inspecting convergence, 16 beads are used in computing free-energy barriers at 300 K ≤ T ≤ 1000 K, while different numbers of beads are used for transmission coefficients. The present RPMD rates are in excellent agreement with quantum rates computed on the same potential energy surface, as well as with the experimental measurements, demonstrating further that the RPMD is capable of producing accurate rates for polyatomic chemical reactions even at rather low temperatures.

  6. The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O + H2 yields OH + H

    NASA Technical Reports Server (NTRS)

    Chatfield, David C.; Friedman, Ronald S.; Lynch, Gillian C.; Truhlar, Donald G.; Schwenke, David W.

    1993-01-01

    Accurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P) + H2 yields OH + H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail.

  7. Dynamical model of bubble path instability.