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Sample records for dynamics rpmd method

Non-equilibrium dynamics from RPMD and CMD.

PubMed

Welsch, Ralph; Song, Kai; Shi, Qiang; Althorpe, Stuart C; Miller, Thomas F

2016-11-28

We investigate the calculation of approximate non-equilibrium quantum time correlation functions (TCFs) using two popular path-integral-based molecular dynamics methods, ring-polymer molecular dynamics (RPMD) and centroid molecular dynamics (CMD). It is shown that for the cases of a sudden vertical excitation and an initial momentum impulse, both RPMD and CMD yield non-equilibrium TCFs for linear operators that are exact for high temperatures, in the t = 0 limit, and for harmonic potentials; the subset of these conditions that are preserved for non-equilibrium TCFs of non-linear operators is also discussed. Furthermore, it is shown that for these non-equilibrium initial conditions, both methods retain the connection to Matsubara dynamics that has previously been established for equilibrium initial conditions. Comparison of non-equilibrium TCFs from RPMD and CMD to Matsubara dynamics at short times reveals the orders in time to which the methods agree. Specifically, for the position-autocorrelation function associated with sudden vertical excitation, RPMD and CMD agree with Matsubara dynamics up to O(t 4 ) and O(t 1 ), respectively; for the position-autocorrelation function associated with an initial momentum impulse, RPMD and CMD agree with Matsubara dynamics up to O(t 5 ) and O(t 2 ), respectively. Numerical tests using model potentials for a wide range of non-equilibrium initial conditions show that RPMD and CMD yield non-equilibrium TCFs with an accuracy that is comparable to that for equilibrium TCFs. RPMD is also used to investigate excited-state proton transfer in a system-bath model, and it is compared to numerically exact calculations performed using a recently developed version of the Liouville space hierarchical equation of motion approach; again, similar accuracy is observed for non-equilibrium and equilibrium initial conditions.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Rossi, Mariana; Manolopoulos, David E.; Ceriotti, Michele

Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual differences, practical implementations of these methods differ in just two respects: the choice of the Parrinello-Rahman mass matrix and whether or not a thermostat is applied to the internal modes of the ring polymer during the dynamics. Here, we explore a method which is halfway between the two approximations: we keep the path integral bead masses equal to the physical particle masses but attach a Langevin thermostatmore » to the internal modes of the ring polymer during the dynamics. We justify this by showing analytically that the inclusion of an internal mode thermostat does not affect any of the established features of RPMD: thermostatted RPMD is equally valid with respect to everything that has actually been proven about the method as RPMD itself. In particular, because of the choice of bead masses, the resulting method is still optimum in the short-time limit, and the transition state approximation to its reaction rate theory remains closely related to the semiclassical instanton approximation in the deep quantum tunneling regime. In effect, there is a continuous family of methods with these properties, parameterised by the strength of the Langevin friction. Here, we explore numerically how the approximation to quantum dynamics depends on this friction, with a particular emphasis on vibrational spectroscopy. We find that a broad range of frictions approaching optimal damping give similar results, and that these results are immune to both the resonance problem of RPMD and the curvature problem of CMD.« less
Thermal quantum time-correlation functions from classical-like dynamics

NASA Astrophysics Data System (ADS)

Hele, Timothy J. H.

2017-07-01

Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first principles. Since the exact quantum solution scales exponentially with system size, there has been considerable effort in formulating reliable linear-scaling methods involving exact quantum statistics and approximate quantum dynamics modelled with classical-like trajectories. Here, we review recent progress in the field with the development of methods including centroid molecular dynamics , ring polymer molecular dynamics (RPMD) and thermostatted RPMD (TRPMD). We show how these methods have recently been obtained from 'Matsubara dynamics', a form of semiclassical dynamics which conserves the quantum Boltzmann distribution. We also apply the Matsubara formalism to reaction rate theory, rederiving t → 0+ quantum transition-state theory (QTST) and showing that Matsubara-TST, like RPMD-TST, is equivalent to QTST. We end by surveying areas for future progress.
Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications

DOE PAGES

Suleimanov, Yury V.; Aoiz, F. Javier; Guo, Hua

2016-09-14

This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques formore » calculating thermal chemical rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.« less
Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

NASA Astrophysics Data System (ADS)

Habershon, Scott; Manolopoulos, David E.

2009-12-01

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.
Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

PubMed

Habershon, Scott; Manolopoulos, David E

2009-12-28

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.
A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer

NASA Astrophysics Data System (ADS)

Pierre, Sadrach; Duke, Jessica R.; Hele, Timothy J. H.; Ananth, Nandini

2017-12-01

We investigate the mechanisms of condensed phase proton-coupled electron transfer (PCET) using Mapping-Variable Ring Polymer Molecular Dynamics (MV-RPMD), a recently developed method that employs an ensemble of classical trajectories to simulate nonadiabatic excited state dynamics. Here, we construct a series of system-bath model Hamiltonians for the PCET, where four localized electron-proton states are coupled to a thermal bath via a single solvent mode, and we employ MV-RPMD to simulate state population dynamics. Specifically, for each model, we identify the dominant PCET mechanism, and by comparing against rate theory calculations, we verify that our simulations correctly distinguish between concerted PCET, where the electron and proton transfer together, and sequential PCET, where either the electron or the proton transfers first. This work represents a first application of MV-RPMD to multi-level condensed phase systems; we introduce a modified MV-RPMD expression that is derived using a symmetric rather than asymmetric Trotter discretization scheme and an initialization protocol that uses a recently derived population estimator to constrain trajectories to a dividing surface. We also demonstrate that, as expected, the PCET mechanisms predicted by our simulations are robust to an arbitrary choice of the initial dividing surface.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Suleimanov, Yury V.; Aoiz, F. Javier; Guo, Hua

This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques formore » calculating thermal chemical rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.« less
Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H.

PubMed

Pérez de Tudela, Ricardo; Aoiz, F J; Suleimanov, Yury V; Manolopoulos, David E

2012-02-16

A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction.
A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.

PubMed

Suleimanov, Yury V; de Tudela, Ricardo Pérez; Jambrina, Pablo G; Castillo, Jesús F; Sáez-Rábanos, Vicente; Manolopoulos, David E; Aoiz, F Javier

2013-03-14

The inclusion of Quantum Mechanical (QM) effects such as zero point energy (ZPE) and tunneling in simulations of chemical reactions, especially in the case of light atom transfer, is an important problem in computational chemistry. In this respect, the hydrogen exchange reaction and its isotopic variants constitute an excellent benchmark for the assessment of approximate QM methods. In particular, the recently developed ring polymer molecular dynamics (RPMD) technique has been demonstrated to give very good results for bimolecular chemical reactions in the gas phase. In this work, we have performed a detailed RPMD study of the H + H(2) reaction and its isotopologues Mu + H(2), D + H(2) and Heμ + H(2), at temperatures ranging from 200 to 1000 K. Thermal rate coefficients and kinetic isotope effects have been computed and compared with exact QM calculations as well as with quasiclassical trajectories and experiment. The agreement with the QM results is good for the heaviest isotopologues, with errors ranging from 15% to 45%, and excellent for Mu + H(2), with errors below 15%. We have seen that RPMD is able to capture the ZPE effect very accurately, a desirable feature of any method based on molecular dynamics. We have also verified Richardson and Althorpe's prediction [J. O. Richardson and S. C. Althorpe, J. Chem. Phys., 2009, 131, 214106] that RPMD will overestimate thermal rates for asymmetric reactions and underestimate them for symmetric reactions in the deep tunneling regime. The ZPE effect along the reaction coordinate must be taken into account when assigning the reaction symmetry in the multidimensional case.
Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

PubMed

Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

2018-04-05

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.
A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3+ → H3+ + H2 Reaction.

PubMed

Suleimanov, Yury V; Aguado, Alfredo; Gómez-Carrasco, Susana; Roncero, Octavio

2018-05-03

Because of its fundamental importance in astrochemistry, the H 2 + H 3 + → H 3 + + H 2 reaction has been studied experimentally in a wide temperature range. Theoretical studies of the title reaction significantly lag primarily because of the challenges associated with the proper treatment of the zero-point energy (ZPE). As a result, all previous theoretical estimates for the ratio between a direct proton-hop and indirect exchange (via the H 5 + complex) channels deviate from the experiment, in particular, at lower temperatures where the quantum effects dominate. In this work, the ring polymer molecular dynamics (RPMD) method is applied to study this reaction, providing very good agreement with the experiment. RPMD is immune to the shortcomings associated with the ZPE leakage and is able to describe the transition from direct to indirect mechanisms below room temperature. We argue that RPMD represents a useful tool for further studies of numerous ZPE-sensitive chemical reactions that are of high interest in astrochemistry.
Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

DOE PAGES

Smith, Kyle K.G.; Poulsen, Jens Aage; Nyman, Gunnar; ...

2015-06-30

Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm -3) and (T = 23.0 K, n = 24.61 nm -3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this showsmore » that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less
Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

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

Smith, Kyle K.G.; Poulsen, Jens Aage; Nyman, Gunnar

Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm -3) and (T = 23.0 K, n = 24.61 nm -3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this showsmore » that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less
Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium

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

Smith, Kyle K. G., E-mail: kylesmith@utexas.edu; Poulsen, Jens Aage, E-mail: jens72@chem.gu.se; Nyman, Gunnar, E-mail: nyman@chem.gu.se

We apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm{sup −3}) and (T = 23.0 K, n = 24.61 nm{sup −3}), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. This shows that FK-QCWmore » provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less
Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium.

PubMed

Smith, Kyle K G; Poulsen, Jens Aage; Nyman, Gunnar; Cunsolo, Alessandro; Rossky, Peter J

2015-06-28

We apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm(-3)) and (T = 23.0 K, n = 24.61 nm(-3)), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. This shows that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.
Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation.

PubMed

Smith, Kyle K G; Poulsen, Jens Aage; Cunsolo, A; Rossky, Peter J

2014-01-21

The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm(-3)) and (T = 23.0 K, n = 24.61 nm(-3)), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm(-1). At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm(-1) para-hydrogen provides a test case for improved approximations to quantum dynamics.
Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

NASA Astrophysics Data System (ADS)

Tao, Xuecheng; Shushkov, Philip; Miller, Thomas F.

2018-03-01

We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is introduced such that Boltzmann sampling of the isomorphic Hamiltonian with classical nuclear degrees of freedom yields the exact quantum Boltzmann distribution for the original physical system. In the limit of a single electronic energy level, the isomorphic Hamiltonian reduces to the familiar cases of either ring polymer molecular dynamics (RPMD) or centroid molecular dynamics Hamiltonians, depending on the implementation. An advantage of the isomorphic Hamiltonian is that it can easily be combined with existing mixed quantum-classical dynamics methods, such as surface hopping or Ehrenfest dynamics, to enable the simulation of electronically non-adiabatic processes with nuclear quantum effects. We present numerical applications of the isomorphic Hamiltonian to model two- and three-level systems, with encouraging results that include improvement upon a previously reported combination of RPMD with surface hopping in the deep-tunneling regime.
Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

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

Smith, Kyle K. G., E-mail: kylesmith@utexas.edu; Rossky, Peter J., E-mail: peter.rossky@austin.utexas.edu; Poulsen, Jens Aage, E-mail: jens72@chem.gu.se

The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm{sup −3}) and (T = 23.0 K, n = 24.61 nm{sup −3}), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm{sup −1}.more » At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm{sup −1} para-hydrogen provides a test case for improved approximations to quantum dynamics.« less
Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics.

PubMed

Rampino, Sergio; Suleimanov, Yury V

2016-12-22

Thermal rate coefficients for the astrochemical reaction C + CH + → C 2 + + H were computed in the temperature range 20-300 K by using novel rate theory based on ring polymer molecular dynamics (RPMD) on a recently published bond-order based potential energy surface and compared with previous Langevin capture model (LCM) and quasi-classical trajectory (QCT) calculations. Results show that there is a significant discrepancy between the RPMD rate coefficients and the previous theoretical results that can lead to overestimation of the rate coefficients for the title reaction by several orders of magnitude at very low temperatures. We argue that this can be attributed to a very challenging energy profile along the reaction coordinate for the title reaction, not taken into account in extenso by either the LCM or QCT approximation. In the absence of any rigorous quantum mechanical or experimental results, the computed RPMD rate coefficients represent state-of-the-art estimates to be included in astrochemical databases and kinetic networks.

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment.

PubMed

Zuo, Junxiang; Xie, Changjian; Guo, Hua; Xie, Daiqian

2017-07-20

The thermal rate coefficients of a prototypical bimolecular reaction are determined on an accurate ab initio potential energy surface (PES) using ring polymer molecular dynamics (RPMD). It is shown that quantum effects such as tunneling and zero-point energy (ZPE) are of critical importance for the HCl + OH reaction at low temperatures, while the heavier deuterium substitution renders tunneling less facile in the DCl + OH reaction. The calculated RPMD rate coefficients are in excellent agreement with experimental data for the HCl + OH reaction in the entire temperature range of 200-1000 K, confirming the accuracy of the PES. On the other hand, the RPMD rate coefficients for the DCl + OH reaction agree with some, but not all, experimental values. The self-consistency of the theoretical results thus allows a quality assessment of the experimental data.
Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.

PubMed

Videla, Pablo E; Rossky, Peter J; Laria, D

2013-11-07

We use ring-polymer-molecular-dynamics (RPMD) techniques and the semi-empirical q-TIP4P/F water model to investigate the relationship between hydrogen bond connectivity and the characteristics of nuclear position fluctuations, including explicit incorporation of quantum effects, for the energetically low lying isomers of the prototype cluster [H2O]8 at T = 50 K and at 150 K. Our results reveal that tunneling and zero-point energy effects lead to sensible increments in the magnitudes of the fluctuations of intra and intermolecular distances. The degree of proton spatial delocalization is found to map logically with the hydrogen-bond connectivity pattern of the cluster. Dangling hydrogen bonds exhibit the largest extent of spatial delocalization and participate in shorter intramolecular O-H bonds. Combined effects from quantum and polarization fluctuations on the resulting individual dipole moments are also examined. From the dynamical side, we analyze the characteristics of the infrared absorption spectrum. The incorporation of nuclear quantum fluctuations promotes red shifts and sensible broadening relative to the classical profile, bringing the simulation results in much more satisfactory agreement with direct experimental information in the mid and high frequency range of the stretching band. While RPMD predictions overestimate the peak position of the low frequency shoulder, the overall agreement with that reported using an accurate, parameterized, many-body potential is reasonable, and far superior to that one obtains by implementing a partially adiabatic centroid molecular dynamics approach. Quantum effects on the collective dynamics, as reported by instantaneous normal modes, are also discussed.
Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.

PubMed

Espinosa-Garcia, Joaquin; Rangel, Cipriano; Suleimanov, Yury V

2017-07-26

We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane. This surface is fitted using high-level ab initio information as input. Using the PES-2017 surface, a kinetics study was performed via two theoretical approaches: variational transition-state theory with multidimensional tunnelling (VTST-MT) and ring polymer molecular dynamics (RPMD). The results are compared with the experimental data. In the whole temperature range analysed, 300-1500 K, both theories agree within a factor of <2, reproducing the experimental behaviour taking into account the experimental uncertainties. At high temperatures, where the recrossing effects dominate and the RPMD theory is exact, both theories differ by a factor of about 20%; while at low temperatures this difference is larger, 45%. Note that in this temperature regime, the tunnelling effect is negligible. The CN + CH 4 /CD 4 kinetic isotope effects are important, reproducing the scarce experimental evidence. The good agreement with the ab initio information used in the fitting process (self-consistency test) and with the kinetic behaviour in a wide temperature range gives confidence and strength to the new surface.
Rate Coefficient for the (4)Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment.

PubMed

Arseneau, Donald J; Fleming, Donald G; Li, Yongle; Li, Jun; Suleimanov, Yury V; Guo, Hua

2016-03-03

The rate constant for the H atom abstraction reaction from methane by the muonic helium atom, Heμ + CH4 → HeμH + CH3, is reported at 500 K and compared with theory, providing an important test of both the potential energy surface (PES) and reaction rate theory for the prototypical polyatomic CH5 reaction system. The theory used to characterize this reaction includes both variational transition-state (CVT/μOMT) theory (VTST) and ring polymer molecular dynamics (RPMD) calculations on a recently developed PES, which are compared as well with earlier calculations on different PESs for the H, D, and Mu + CH4 reactions, the latter, in particular, providing for a variation in atomic mass by a factor of 36. Though rigorous quantum calculations have been carried out for the H + CH4 reaction, these have not yet been extended to the isotopologues of this reaction (in contrast to H3), so it is important to provide tests of less rigorous theories in comparison with kinetic isotope effects measured by experiment. In this regard, the agreement between the VTST and RPMD calculations and experiment for the rate constant of the Heμ + CH4 reaction at 500 K is excellent, within 10% in both cases, which overlaps with experimental error.
Effect of supplementing rumen-protected methionine on production and nitrogen excretion in lactating dairy cows.

PubMed

Broderick, G A; Stevenson, M J; Patton, R A; Lobos, N E; Olmos Colmenero, J J

2008-03-01

Two 4 x 4 Latin square trials (4-wk periods; 16 wk total) were conducted to see whether supplementing rumen-protected Met (RPM; fed as Mepron) would allow feeding less crude protein (CP), thereby reducing urinary N excretion, but without losing production. In trial 1, 24 Holsteins were fed 4 diets as total mixed rations containing [dry matter (DM) basis]: 18.6% CP and 0 g of RPM/d; 17.3% CP and 5 g of RPM/d; 16.1% CP and 10 g of RPM/d; or 14.8% CP and 15 g of RPM/d. Dietary CP was reduced by replacing soybean meal with high-moisture shelled corn. All diets contained 21% alfalfa silage, 28% corn silage, 4.5% roasted soybeans, 5.8% soyhulls, 0.6% sodium bicarbonate, 0.5% vitamins and minerals, and 27% neutral detergent fiber. There was no effect of diet on intake, weight gain, or yields of protein, lactose, and solids-not-fat. However, production was greater at 17.3% CP plus RPM and 16.1% CP plus RPM than on the other 2 diets. Apparent N efficiency (milk N:N intake) was greatest on the lowest CP diet containing the most RPM. Linear reductions in milk urea N and urinary N excretion were observed with lower dietary CP. In trial 2, 32 Holsteins were fed 4 diets as total mixed rations, formulated from ingredients used in trial 1 and containing 16.1 or 17.3% CP with 0 or 10 g of RPM/d. On average, cows were calculated to be in negative N balance on all diets because of lower than expected DM intake. There was no effect of RPM supplementation on any production trait. However, higher CP gave small increases in yields of milk, protein, and solids-not-fat and tended to increase DM intake and lactose yield. Apparent N efficiency was greater, and milk urea nitrogen was lower, on 16.1% CP. In trial 1, feeding lower CP diets supplemented with RPM resulted in improved N efficiency and reduced urinary N excretion. However, in trial 2, reducing dietary CP from 17.3 to 16.1% reduced milk secretion, an effect that was not reversed by RPM supplementation at low DM intakes when cows were apparently mobilizing body protein.
Can quantum transition state theory be defined as an exact t = 0+ limit?

NASA Astrophysics Data System (ADS)

Jang, Seogjoo; Voth, Gregory A.

2016-02-01

The definition of the classical transition state theory (TST) as a t → 0+ limit of the flux-side time correlation function relies on the assumption that simultaneous measurement of population and flux is a well defined physical process. However, the noncommutativity of the two measurements in quantum mechanics makes the extension of such a concept to the quantum regime impossible. For this reason, quantum TST (QTST) has been generally accepted as any kind of quantum rate theory reproducing the TST in the classical limit, and there has been a broad consensus that no unique QTST retaining all the properties of TST can be defined. Contrary to this widely held view, Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)] recently suggested that a true QTST can be defined as the exact t → 0+ limit of a certain kind of quantum flux-side time correlation function and that it is equivalent to the ring polymer molecular dynamics (RPMD) TST. This work seeks to question and clarify certain assumptions underlying these suggestions and their implications. First, the time correlation function used by HA as a starting expression is not related to the kinetic rate constant by virtue of linear response theory, which is the first important step in relating a t = 0+ limit to a physically measurable rate. Second, a theoretical analysis calls into question a key step in HA's proof which appears not to rely on an exact quantum mechanical identity. The correction of this makes the true t = 0+ limit of HA's QTST different from the RPMD-TST rate expression, but rather equal to the well-known path integral quantum transition state theory rate expression for the case of centroid dividing surface. An alternative quantum rate expression is then formulated starting from the linear response theory and by applying a recently developed formalism of real time dynamics of imaginary time path integrals [S. Jang, A. V. Sinitskiy, and G. A. Voth, J. Chem. Phys. 140, 154103 (2014)]. It is shown that the t → 0+ limit of the new rate expression vanishes in the exact quantum limit.
Effect of dietary protein concentration and degradability on response to rumen-protected methionine in lactating dairy cows.

PubMed

Broderick, G A; Stevenson, M J; Patton, R A

2009-06-01

An incomplete 8 x 8 Latin square trial (4-wk periods; 12 wk total) using 32 multiparous and 16 primiparous Holstein cows was conducted to assess the production response to crude protein (CP), digestible rumen-undegraded protein (RUP), and rumen-protected Met (RPM; fed as Mepron; Degussa Corp., Kennesaw, GA). Diets contained [dry matter (DM) basis] 21% alfalfa silage, 34% corn silage, 22 to 26% high-moisture corn, 10 to 14% soybean meal, 4% soyhulls, 2% added fat, 1.3% minerals and vitamins, and 27 to 28% neutral detergent fiber. Treatments were a 2 x 2 x 2 factorial arrangement of the following main effects: 15.8 or 17.1% dietary CP, with or without supplemental rumen-undegraded protein (RUP) from expeller soybean meal, and 0 or 9 g of RPM/d. None of the 2- or 3-way interactions was significant. Higher dietary CP increased DM intake 1.1 kg/d and yield of milk 1.7 kg/d, 3.5% fat-corrected milk (FCM) 2.2 kg/d, fat 0.10 kg/d, and true protein 0.05 kg/d, and improved apparent N balance and DM and fiber digestibility. However, milk urea N and estimated urinary excretion of urea-N and total-N also increased, and apparent N efficiency (milk-N/N-intake) fell from 33 to 30% when cows consumed higher dietary CP. Positive effects of feeding more RUP were increased feed efficiency and milk fat content plus 1.8 kg/d greater FCM and 0.08 kg/d greater fat, but milk protein content was lower and milk urea N and urinary urea excretion were elevated. Supplementation with RPM increased DM intake 0.7 kg/d and FCM and fat yield by 1.4 and 0.06 kg/d, and tended to increase milk fat content and yield of milk and protein.
An efficient predictor-corrector-based dynamic mesh method for multi-block structured grid with extremely large deformation and its applications

NASA Astrophysics Data System (ADS)

Guo, Tongqing; Chen, Hao; Lu, Zhiliang

2018-05-01

Aiming at extremely large deformation, a novel predictor-corrector-based dynamic mesh method for multi-block structured grid is proposed. In this work, the dynamic mesh generation is completed in three steps. At first, some typical dynamic positions are selected and high-quality multi-block grids with the same topology are generated at those positions. Then, Lagrange interpolation method is adopted to predict the dynamic mesh at any dynamic position. Finally, a rapid elastic deforming technique is used to correct the small deviation between the interpolated geometric configuration and the actual instantaneous one. Compared with the traditional methods, the results demonstrate that the present method shows stronger deformation ability and higher dynamic mesh quality.
High-efficient and high-content cytotoxic recording via dynamic and continuous cell-based impedance biosensor technology.

PubMed

Hu, Ning; Fang, Jiaru; Zou, Ling; Wan, Hao; Pan, Yuxiang; Su, Kaiqi; Zhang, Xi; Wang, Ping

2016-10-01

Cell-based bioassays were effective method to assess the compound toxicity by cell viability, and the traditional label-based methods missed much information of cell growth due to endpoint detection, while the higher throughputs were demanded to obtain dynamic information. Cell-based biosensor methods can dynamically and continuously monitor with cell viability, however, the dynamic information was often ignored or seldom utilized in the toxin and drug assessment. Here, we reported a high-efficient and high-content cytotoxic recording method via dynamic and continuous cell-based impedance biosensor technology. The dynamic cell viability, inhibition ratio and growth rate were derived from the dynamic response curves from the cell-based impedance biosensor. The results showed that the biosensors has the dose-dependent manners to diarrhetic shellfish toxin, okadiac acid based on the analysis of the dynamic cell viability and cell growth status. Moreover, the throughputs of dynamic cytotoxicity were compared between cell-based biosensor methods and label-based endpoint methods. This cell-based impedance biosensor can provide a flexible, cost and label-efficient platform of cell viability assessment in the shellfish toxin screening fields.
Computational Methods for Structural Mechanics and Dynamics

NASA Technical Reports Server (NTRS)

Stroud, W. Jefferson (Editor); Housner, Jerrold M. (Editor); Tanner, John A. (Editor); Hayduk, Robert J. (Editor)

1989-01-01

Topics addressed include: transient dynamics; transient finite element method; transient analysis in impact and crash dynamic studies; multibody computer codes; dynamic analysis of space structures; multibody mechanics and manipulators; spatial and coplanar linkage systems; flexible body simulation; multibody dynamics; dynamical systems; and nonlinear characteristics of joints.
The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations

PubMed Central

Boršnik, Urban; Miller, Benjamin T.; Brooks, Bernard R.; Janežič, Dušanka

2011-01-01

Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed-diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load-balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. PMID:21793007
Data-Driven Model Reduction and Transfer Operator Approximation

NASA Astrophysics Data System (ADS)

Klus, Stefan; Nüske, Feliks; Koltai, Péter; Wu, Hao; Kevrekidis, Ioannis; Schütte, Christof; Noé, Frank

2018-06-01

In this review paper, we will present different data-driven dimension reduction techniques for dynamical systems that are based on transfer operator theory as well as methods to approximate transfer operators and their eigenvalues, eigenfunctions, and eigenmodes. The goal is to point out similarities and differences between methods developed independently by the dynamical systems, fluid dynamics, and molecular dynamics communities such as time-lagged independent component analysis, dynamic mode decomposition, and their respective generalizations. As a result, extensions and best practices developed for one particular method can be carried over to other related methods.
An improved EMD method for modal identification and a combined static-dynamic method for damage detection

NASA Astrophysics Data System (ADS)

Yang, Jinping; Li, Peizhen; Yang, Youfa; Xu, Dian

2018-04-01

Empirical mode decomposition (EMD) is a highly adaptable signal processing method. However, the EMD approach has certain drawbacks, including distortions from end effects and mode mixing. In the present study, these two problems are addressed using an end extension method based on the support vector regression machine (SVRM) and a modal decomposition method based on the characteristics of the Hilbert transform. The algorithm includes two steps: using the SVRM, the time series data are extended at both endpoints to reduce the end effects, and then, a modified EMD method using the characteristics of the Hilbert transform is performed on the resulting signal to reduce mode mixing. A new combined static-dynamic method for identifying structural damage is presented. This method combines the static and dynamic information in an equilibrium equation that can be solved using the Moore-Penrose generalized matrix inverse. The combination method uses the differences in displacements of the structure with and without damage and variations in the modal force vector. Tests on a four-story, steel-frame structure were conducted to obtain static and dynamic responses of the structure. The modal parameters are identified using data from the dynamic tests and improved EMD method. The new method is shown to be more accurate and effective than the traditional EMD method. Through tests with a shear-type test frame, the higher performance of the proposed static-dynamic damage detection approach, which can detect both single and multiple damage locations and the degree of the damage, is demonstrated. For structures with multiple damage, the combined approach is more effective than either the static or dynamic method. The proposed EMD method and static-dynamic damage detection method offer improved modal identification and damage detection, respectively, in structures.
High dynamic range image acquisition based on multiplex cameras

NASA Astrophysics Data System (ADS)

Zeng, Hairui; Sun, Huayan; Zhang, Tinghua

2018-03-01

High dynamic image is an important technology of photoelectric information acquisition, providing higher dynamic range and more image details, and it can better reflect the real environment, light and color information. Currently, the method of high dynamic range image synthesis based on different exposure image sequences cannot adapt to the dynamic scene. It fails to overcome the effects of moving targets, resulting in the phenomenon of ghost. Therefore, a new high dynamic range image acquisition method based on multiplex cameras system was proposed. Firstly, different exposure images sequences were captured with the camera array, using the method of derivative optical flow based on color gradient to get the deviation between images, and aligned the images. Then, the high dynamic range image fusion weighting function was established by combination of inverse camera response function and deviation between images, and was applied to generated a high dynamic range image. The experiments show that the proposed method can effectively obtain high dynamic images in dynamic scene, and achieves good results.
Shack-Hartmann wavefront sensor with large dynamic range by adaptive spot search method.

PubMed

Shinto, Hironobu; Saita, Yusuke; Nomura, Takanori

2016-07-10

A Shack-Hartmann wavefront sensor (SHWFS) that consists of a microlens array and an image sensor has been used to measure the wavefront aberrations of human eyes. However, a conventional SHWFS has finite dynamic range depending on the diameter of the each microlens. The dynamic range cannot be easily expanded without a decrease of the spatial resolution. In this study, an adaptive spot search method to expand the dynamic range of an SHWFS is proposed. In the proposed method, spots are searched with the help of their approximate displacements measured with low spatial resolution and large dynamic range. By the proposed method, a wavefront can be correctly measured even if the spot is beyond the detection area. The adaptive spot search method is realized by using the special microlens array that generates both spots and discriminable patterns. The proposed method enables expanding the dynamic range of an SHWFS with a single shot and short processing time. The performance of the proposed method is compared with that of a conventional SHWFS by optical experiments. Furthermore, the dynamic range of the proposed method is quantitatively evaluated by numerical simulations.
Dynamic condensation of non-classically damped structures using the method of Maclaurin expansion of the frequency response function in Laplace domain

NASA Astrophysics Data System (ADS)

Esmaeilzad, Armin; Khanlari, Karen

2018-07-01

As the number of degrees of freedom (DOFs) in structural dynamic problems becomes larger, the analyzing complexity and CPU usage of computers increase drastically. Condensation (or reduction) method is an efficient technique to reduce the size of the full model or the dimension of the structural matrices by eliminating the unimportant DOFs. After the first presentation of condensation method by Guyan in 1965 for undamped structures, which ignores the dynamic effects of the mass term, various forms of dynamic condensation methods were presented to overcome this issue. Moreover, researchers have tried to expand the dynamic condensation method to non-classically damped structures. Dynamic reduction of such systems is far more complicated than undamped systems. The proposed non-iterative method in this paper is introduced as 'Maclaurin Expansion of the frequency response function in Laplace Domain' (MELD) applied for dynamic reduction of non-classically damped structures. The present approach is implemented in four numerical examples of 2D bending-shear-axial frames with various numbers of stories and spans and also a floating raft isolation system. The results of natural frequencies and dynamic responses of models are compared with each other before and after the dynamic reduction. It is shown that the result accuracy has acceptable convergence in both cases. In addition, it is indicated that the result of the proposed method is more accurate than the results of some other existing condensation methods.
Research on Generating Method of Embedded Software Test Document Based on Dynamic Model

NASA Astrophysics Data System (ADS)

Qu, MingCheng; Wu, XiangHu; Tao, YongChao; Liu, Ying

2018-03-01

This paper provides a dynamic model-based test document generation method for embedded software that provides automatic generation of two documents: test requirements specification documentation and configuration item test documentation. This method enables dynamic test requirements to be implemented in dynamic models, enabling dynamic test demand tracking to be easily generated; able to automatically generate standardized, standardized test requirements and test documentation, improved document-related content inconsistency and lack of integrity And other issues, improve the efficiency.
Recent NASA Research on Aerodynamic Modeling of Post-Stall and Spin Dynamics of Large Transport Airplanes

NASA Technical Reports Server (NTRS)

Murch, Austin M.; Foster, John V.

2007-01-01

A simulation study was conducted to investigate aerodynamic modeling methods for prediction of post-stall flight dynamics of large transport airplanes. The research approach involved integrating dynamic wind tunnel data from rotary balance and forced oscillation testing with static wind tunnel data to predict aerodynamic forces and moments during highly dynamic departure and spin motions. Several state-of-the-art aerodynamic modeling methods were evaluated and predicted flight dynamics using these various approaches were compared. Results showed the different modeling methods had varying effects on the predicted flight dynamics and the differences were most significant during uncoordinated maneuvers. Preliminary wind tunnel validation data indicated the potential of the various methods for predicting steady spin motions.
Casting Control of Floating-films into Ribbon-shape Structure by modified Dynamic FTM

NASA Astrophysics Data System (ADS)

Tripathi, A.; Pandey, M.; Nagamatsu, S.; Pandey, S. S.; Hayase, S.; Takashima, W.

2017-11-01

We have developed a new method to obtain Ribbon-shaped floating films via dynamic casting of floating-film and transfer method (dynamic-FTM). Dynamic-FTM is a unique method to prepare oriented thin-film of conjugated polymers (CPs) which is quick and easy. This method has several advantages as compared to the other conventional casting procedure to prepare oriented CP films. In the conventional dynamic FTM appearance of large scale circular orientation poses difficulty not only for practical applications but also hinders the detailed analysis of the orientation mechanism. In this present work, pros and cons of this newly proposed ribbon-shaped floating-film have been discussed in detail from those of the conventional floating-film prepared by dynamic-FTM.
Untangling Brain-Wide Dynamics in Consciousness by Cross-Embedding

PubMed Central

Tajima, Satohiro; Yanagawa, Toru; Fujii, Naotaka; Toyoizumi, Taro

2015-01-01

Brain-wide interactions generating complex neural dynamics are considered crucial for emergent cognitive functions. However, the irreducible nature of nonlinear and high-dimensional dynamical interactions challenges conventional reductionist approaches. We introduce a model-free method, based on embedding theorems in nonlinear state-space reconstruction, that permits a simultaneous characterization of complexity in local dynamics, directed interactions between brain areas, and how the complexity is produced by the interactions. We demonstrate this method in large-scale electrophysiological recordings from awake and anesthetized monkeys. The cross-embedding method captures structured interaction underlying cortex-wide dynamics that may be missed by conventional correlation-based analysis, demonstrating a critical role of time-series analysis in characterizing brain state. The method reveals a consciousness-related hierarchy of cortical areas, where dynamical complexity increases along with cross-area information flow. These findings demonstrate the advantages of the cross-embedding method in deciphering large-scale and heterogeneous neuronal systems, suggesting a crucial contribution by sensory-frontoparietal interactions to the emergence of complex brain dynamics during consciousness. PMID:26584045

Dynamic isoperimetry and the geometry of Lagrangian coherent structures

NASA Astrophysics Data System (ADS)

Froyland, Gary

2015-10-01

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

NASA Astrophysics Data System (ADS)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.
Blind system identification of two-thermocouple sensor based on cross-relation method.

PubMed

Li, Yanfeng; Zhang, Zhijie; Hao, Xiaojian

2018-03-01

In dynamic temperature measurement, the dynamic characteristics of the sensor affect the accuracy of the measurement results. Thermocouples are widely used for temperature measurement in harsh conditions due to their low cost, robustness, and reliability, but because of the presence of the thermal inertia, there is a dynamic error in the dynamic temperature measurement. In order to eliminate the dynamic error, two-thermocouple sensor was used to measure dynamic gas temperature in constant velocity flow environments in this paper. Blind system identification of two-thermocouple sensor based on a cross-relation method was carried out. Particle swarm optimization algorithm was used to estimate time constants of two thermocouples and compared with the grid based search method. The method was validated on the experimental equipment built by using high temperature furnace, and the input dynamic temperature was reconstructed by using the output data of the thermocouple with small time constant.
Blind system identification of two-thermocouple sensor based on cross-relation method

NASA Astrophysics Data System (ADS)

Li, Yanfeng; Zhang, Zhijie; Hao, Xiaojian

2018-03-01

In dynamic temperature measurement, the dynamic characteristics of the sensor affect the accuracy of the measurement results. Thermocouples are widely used for temperature measurement in harsh conditions due to their low cost, robustness, and reliability, but because of the presence of the thermal inertia, there is a dynamic error in the dynamic temperature measurement. In order to eliminate the dynamic error, two-thermocouple sensor was used to measure dynamic gas temperature in constant velocity flow environments in this paper. Blind system identification of two-thermocouple sensor based on a cross-relation method was carried out. Particle swarm optimization algorithm was used to estimate time constants of two thermocouples and compared with the grid based search method. The method was validated on the experimental equipment built by using high temperature furnace, and the input dynamic temperature was reconstructed by using the output data of the thermocouple with small time constant.
Selecting a dynamic simulation modeling method for health care delivery research-part 2: report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force.

PubMed

Marshall, Deborah A; Burgos-Liz, Lina; IJzerman, Maarten J; Crown, William; Padula, William V; Wong, Peter K; Pasupathy, Kalyan S; Higashi, Mitchell K; Osgood, Nathaniel D

2015-03-01

In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling can be used more effectively than other modeling methods. The hierarchical relationship between the health care delivery system, providers, patients, and other stakeholders exhibits a level of complexity that ought to be captured using dynamic simulation modeling methods. As a tool to help researchers decide whether dynamic simulation modeling is an appropriate method for modeling the effects of an intervention on a health care system, we presented the System, Interactions, Multilevel, Understanding, Loops, Agents, Time, Emergence (SIMULATE) checklist consisting of eight elements. This report builds on the previous work, systematically comparing each of the three most commonly used dynamic simulation modeling methods-system dynamics, discrete-event simulation, and agent-based modeling. We review criteria for selecting the most suitable method depending on 1) the purpose-type of problem and research questions being investigated, 2) the object-scope of the model, and 3) the method to model the object to achieve the purpose. Finally, we provide guidance for emerging good practices for dynamic simulation modeling in the health sector, covering all aspects, from the engagement of decision makers in the model design through model maintenance and upkeep. We conclude by providing some recommendations about the application of these methods to add value to informed decision making, with an emphasis on stakeholder engagement, starting with the problem definition. Finally, we identify areas in which further methodological development will likely occur given the growing "volume, velocity and variety" and availability of "big data" to provide empirical evidence and techniques such as machine learning for parameter estimation in dynamic simulation models. Upon reviewing this report in addition to using the SIMULATE checklist, the readers should be able to identify whether dynamic simulation modeling methods are appropriate to address the problem at hand and to recognize the differences of these methods from those of other, more traditional modeling approaches such as Markov models and decision trees. This report provides an overview of these modeling methods and examples of health care system problems in which such methods have been useful. The primary aim of the report was to aid decisions as to whether these simulation methods are appropriate to address specific health systems problems. The report directs readers to other resources for further education on these individual modeling methods for system interventions in the emerging field of health care delivery science and implementation. Copyright © 2015. Published by Elsevier Inc.
Gear fatigue crack prognosis using embedded model, gear dynamic model and fracture mechanics

NASA Astrophysics Data System (ADS)

Li, C. James; Lee, Hyungdae

2005-07-01

This paper presents a model-based method that predicts remaining useful life of a gear with a fatigue crack. The method consists of an embedded model to identify gear meshing stiffness from measured gear torsional vibration, an inverse method to estimate crack size from the estimated meshing stiffness; a gear dynamic model to simulate gear meshing dynamics and determine the dynamic load on the cracked tooth; and a fast crack propagation model to forecast the remaining useful life based on the estimated crack size and dynamic load. The fast crack propagation model was established to avoid repeated calculations of FEM and facilitate field deployment of the proposed method. Experimental studies were conducted to validate and demonstrate the feasibility of the proposed method for prognosis of a cracked gear.
Feedback Integrators

NASA Astrophysics Data System (ADS)

Chang, Dong Eui; Jiménez, Fernando; Perlmutter, Matthew

2016-12-01

A new method is proposed to numerically integrate a dynamical system on a manifold such that the trajectory stably remains on the manifold and preserves the first integrals of the system. The idea is that given an initial point in the manifold we extend the dynamics from the manifold to its ambient Euclidean space and then modify the dynamics outside the intersection of the manifold and the level sets of the first integrals containing the initial point such that the intersection becomes a unique local attractor of the resultant dynamics. While the modified dynamics theoretically produces the same trajectory as the original dynamics, it yields a numerical trajectory that stably remains on the manifold and preserves the first integrals. The big merit of our method is that the modified dynamics can be integrated with any ordinary numerical integrator such as Euler or Runge-Kutta. We illustrate this method by applying it to three famous problems: the free rigid body, the Kepler problem and a perturbed Kepler problem with rotational symmetry. We also carry out simulation studies to demonstrate the excellence of our method and make comparisons with the standard projection method, a splitting method and Störmer-Verlet schemes.
Microworlds of the dynamic balanced scorecard for university (DBSC-UNI)

NASA Astrophysics Data System (ADS)

Hawari, Nurul Nazihah; Tahar, Razman Mat

2015-12-01

This research focuses on the development of a Microworlds of the dynamic balanced scorecard for university in order to enhance the university strategic planning process. To develop the model, we integrated both the balanced scorecard method and the system dynamics modelling method. Contrasting the traditional university planning tools, the developed model addresses university management problems holistically and dynamically. It is found that using system dynamics modelling method, the cause-and-effect relationships among variables related to the four conventional balanced scorecard perspectives are better understand. The dynamic processes that give rise to performance differences between targeted and actual performances also could be better understood. So, it is expected that the quality of the decisions taken are improved because of being better informed. The developed Microworlds can be exploited by university management to design policies that can positively influence the future in the direction of desired goals, and will have minimal side effects. This paper integrates balanced scorecard and system dynamics modelling methods in analyzing university performance. Therefore, this paper demonstrates the effectiveness and strength of system dynamics modelling method in solving problem in strategic planning area particularly in higher education sector.
Parallel Fast Multipole Method For Molecular Dynamics

DTIC Science & Technology

2007-06-01

Parallel Fast Multipole Method For Molecular Dynamics THESIS Reid G. Ormseth, Captain, USAF AFIT/GAP/ENP/07-J02 DEPARTMENT OF THE AIR FORCE AIR...the United States Government. AFIT/GAP/ENP/07-J02 Parallel Fast Multipole Method For Molecular Dynamics THESIS Presented to the Faculty Department of...has also been provided by ‘The Art of Molecular Dynamics Simulation ’ by Dennis Rapaport. This work is the clearest treatment of the Fast Multipole
Parameterizing Coefficients of a POD-Based Dynamical System

NASA Technical Reports Server (NTRS)

Kalb, Virginia L.

2010-01-01

A method of parameterizing the coefficients of a dynamical system based of a proper orthogonal decomposition (POD) representing the flow dynamics of a viscous fluid has been introduced. (A brief description of POD is presented in the immediately preceding article.) The present parameterization method is intended to enable construction of the dynamical system to accurately represent the temporal evolution of the flow dynamics over a range of Reynolds numbers. The need for this or a similar method arises as follows: A procedure that includes direct numerical simulation followed by POD, followed by Galerkin projection to a dynamical system has been proven to enable representation of flow dynamics by a low-dimensional model at the Reynolds number of the simulation. However, a more difficult task is to obtain models that are valid over a range of Reynolds numbers. Extrapolation of low-dimensional models by use of straightforward Reynolds-number-based parameter continuation has proven to be inadequate for successful prediction of flows. A key part of the problem of constructing a dynamical system to accurately represent the temporal evolution of the flow dynamics over a range of Reynolds numbers is the problem of understanding and providing for the variation of the coefficients of the dynamical system with the Reynolds number. Prior methods do not enable capture of temporal dynamics over ranges of Reynolds numbers in low-dimensional models, and are not even satisfactory when large numbers of modes are used. The basic idea of the present method is to solve the problem through a suitable parameterization of the coefficients of the dynamical system. The parameterization computations involve utilization of the transfer of kinetic energy between modes as a function of Reynolds number. The thus-parameterized dynamical system accurately predicts the flow dynamics and is applicable to a range of flow problems in the dynamical regime around the Hopf bifurcation. Parameter-continuation software can be used on the parameterized dynamical system to derive a bifurcation diagram that accurately predicts the temporal flow behavior.
Segmentation of mouse dynamic PET images using a multiphase level set method

NASA Astrophysics Data System (ADS)

Cheng-Liao, Jinxiu; Qi, Jinyi

2010-11-01

Image segmentation plays an important role in medical diagnosis. Here we propose an image segmentation method for four-dimensional mouse dynamic PET images. We consider that voxels inside each organ have similar time activity curves. The use of tracer dynamic information allows us to separate regions that have similar integrated activities in a static image but with different temporal responses. We develop a multiphase level set method that utilizes both the spatial and temporal information in a dynamic PET data set. Different weighting factors are assigned to each image frame based on the noise level and activity difference among organs of interest. We used a weighted absolute difference function in the data matching term to increase the robustness of the estimate and to avoid over-partition of regions with high contrast. We validated the proposed method using computer simulated dynamic PET data, as well as real mouse data from a microPET scanner, and compared the results with those of a dynamic clustering method. The results show that the proposed method results in smoother segments with the less number of misclassified voxels.
Features calibration of the dynamic force transducers

NASA Astrophysics Data System (ADS)

Sc., M. Yu Prilepko D.; Lysenko, V. G.

2018-04-01

The article discusses calibration methods of dynamic forces measuring instruments. The relevance of work is dictated by need to valid definition of the dynamic forces transducers metrological characteristics taking into account their intended application. The aim of this work is choice justification of calibration method, which provides the definition dynamic forces transducers metrological characteristics under simulation operating conditions for determining suitability for using in accordance with its purpose. The following tasks are solved: the mathematical model and the main measurements equation of calibration dynamic forces transducers by load weight, the main budget uncertainty components of calibration are defined. The new method of dynamic forces transducers calibration with use the reference converter “force-deformation” based on the calibrated elastic element and measurement of his deformation by a laser interferometer is offered. The mathematical model and the main measurements equation of the offered method is constructed. It is shown that use of calibration method based on measurements by the laser interferometer of calibrated elastic element deformations allows to exclude or to considerably reduce the uncertainty budget components inherent to method of load weight.
The composite dynamic method as evidence for age-specific waterfowl mortality

USGS Publications Warehouse

Burnham, Kenneth P.; Anderson, David R.

1979-01-01

For the past 25 years estimation of mortality rates for waterfowl has been based almost entirely on the composite dynamic life table. We examined the specific assumptions for this method and derived a valid goodness of fit test. We performed this test on 45 data sets representing a cross section of banded sampled for various waterfowl species, geographic areas, banding periods, and age/sex classes. We found that: (1) the composite dynamic method was rejected (P <0.001) in 37 of the 45 data sets (in fact, 29 were rejected at P <0.00001) and (2) recovery and harvest rates are year-specific (a critical violation of the necessary assumptions). We conclude that the restrictive assumptions required for the composite dynamic method to produce valid estimates of mortality rates are not met in waterfowl data. Also we demonstrate that even when the required assumptions are met, the method produces very biased estimates of age-specific mortality rates. We believe the composite dynamic method should not be used in the analysis of waterfowl banding data. Furthermore, the composite dynamic method does not provide valid evidence for age-specific mortality rates in waterfowl.
Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

DOE PAGES

White, Alexander James; Tretiak, Sergei; Mozyrsky, Dima V.

2016-04-25

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc surface hopping methods and properly accounts for interference and decoherence effects. This novel method is an extension of Heller's thawed Gaussian wave-packet dynamics that includes coupling between potential energy surfaces. By studying several standard test problems we demonstrate that the accuracy of the method can be systematically improved while maintaining high efficiency. The method is suitablemore » for investigating the role of quantum coherence in the non-adiabatic dynamics of many-atom molecules.« less
COMPARISON OF NONLINEAR DYNAMICS OPTIMIZATION METHODS FOR APS-U

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

Sun, Y.; Borland, Michael

Many different objectives and genetic algorithms have been proposed for storage ring nonlinear dynamics performance optimization. These optimization objectives include nonlinear chromaticities and driving/detuning terms, on-momentum and off-momentum dynamic acceptance, chromatic detuning, local momentum acceptance, variation of transverse invariant, Touschek lifetime, etc. In this paper, the effectiveness of several different optimization methods and objectives are compared for the nonlinear beam dynamics optimization of the Advanced Photon Source upgrade (APS-U) lattice. The optimized solutions from these different methods are preliminarily compared in terms of the dynamic acceptance, local momentum acceptance, chromatic detuning, and other performance measures.
Bayesian dynamic mediation analysis.

PubMed

Huang, Jing; Yuan, Ying

2017-12-01

Most existing methods for mediation analysis assume that mediation is a stationary, time-invariant process, which overlooks the inherently dynamic nature of many human psychological processes and behavioral activities. In this article, we consider mediation as a dynamic process that continuously changes over time. We propose Bayesian multilevel time-varying coefficient models to describe and estimate such dynamic mediation effects. By taking the nonparametric penalized spline approach, the proposed method is flexible and able to accommodate any shape of the relationship between time and mediation effects. Simulation studies show that the proposed method works well and faithfully reflects the true nature of the mediation process. By modeling mediation effect nonparametrically as a continuous function of time, our method provides a valuable tool to help researchers obtain a more complete understanding of the dynamic nature of the mediation process underlying psychological and behavioral phenomena. We also briefly discuss an alternative approach of using dynamic autoregressive mediation model to estimate the dynamic mediation effect. The computer code is provided to implement the proposed Bayesian dynamic mediation analysis. (PsycINFO Database Record (c) 2017 APA, all rights reserved).
Physical Principle for Generation of Randomness

NASA Technical Reports Server (NTRS)

Zak, Michail

2009-01-01

A physical principle (more precisely, a principle that incorporates mathematical models used in physics) has been conceived as the basis of a method of generating randomness in Monte Carlo simulations. The principle eliminates the need for conventional random-number generators. The Monte Carlo simulation method is among the most powerful computational methods for solving high-dimensional problems in physics, chemistry, economics, and information processing. The Monte Carlo simulation method is especially effective for solving problems in which computational complexity increases exponentially with dimensionality. The main advantage of the Monte Carlo simulation method over other methods is that the demand on computational resources becomes independent of dimensionality. As augmented by the present principle, the Monte Carlo simulation method becomes an even more powerful computational method that is especially useful for solving problems associated with dynamics of fluids, planning, scheduling, and combinatorial optimization. The present principle is based on coupling of dynamical equations with the corresponding Liouville equation. The randomness is generated by non-Lipschitz instability of dynamics triggered and controlled by feedback from the Liouville equation. (In non-Lipschitz dynamics, the derivatives of solutions of the dynamical equations are not required to be bounded.)
Application of numerical optimization techniques to control system design for nonlinear dynamic models of aircraft

NASA Technical Reports Server (NTRS)

Lan, C. Edward; Ge, Fuying

1989-01-01

Control system design for general nonlinear flight dynamic models is considered through numerical simulation. The design is accomplished through a numerical optimizer coupled with analysis of flight dynamic equations. The general flight dynamic equations are numerically integrated and dynamic characteristics are then identified from the dynamic response. The design variables are determined iteratively by the optimizer to optimize a prescribed objective function which is related to desired dynamic characteristics. Generality of the method allows nonlinear effects to aerodynamics and dynamic coupling to be considered in the design process. To demonstrate the method, nonlinear simulation models for an F-5A and an F-16 configurations are used to design dampers to satisfy specifications on flying qualities and control systems to prevent departure. The results indicate that the present method is simple in formulation and effective in satisfying the design objectives.
Hamiltonian approach to slip-stacking dynamics

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

Lee, S. Y.; Ng, K. Y.

Hamiltonian dynamics has been applied to study the slip-stacking dynamics. The canonical-perturbation method is employed to obtain the second-harmonic correction term in the slip-stacking Hamiltonian. The Hamiltonian approach provides a clear optimal method for choosing the slip-stacking parameter and improving stacking efficiency. The dynamics are applied specifically to the Fermilab Booster-Recycler complex. As a result, the dynamics can also be applied to other accelerator complexes.
Hamiltonian approach to slip-stacking dynamics

DOE PAGES

Lee, S. Y.; Ng, K. Y.

2017-06-29

Hamiltonian dynamics has been applied to study the slip-stacking dynamics. The canonical-perturbation method is employed to obtain the second-harmonic correction term in the slip-stacking Hamiltonian. The Hamiltonian approach provides a clear optimal method for choosing the slip-stacking parameter and improving stacking efficiency. The dynamics are applied specifically to the Fermilab Booster-Recycler complex. As a result, the dynamics can also be applied to other accelerator complexes.

Computational plasticity algorithm for particle dynamics simulations

NASA Astrophysics Data System (ADS)

Krabbenhoft, K.; Lyamin, A. V.; Vignes, C.

2018-01-01

The problem of particle dynamics simulation is interpreted in the framework of computational plasticity leading to an algorithm which is mathematically indistinguishable from the common implicit scheme widely used in the finite element analysis of elastoplastic boundary value problems. This algorithm provides somewhat of a unification of two particle methods, the discrete element method and the contact dynamics method, which usually are thought of as being quite disparate. In particular, it is shown that the former appears as the special case where the time stepping is explicit while the use of implicit time stepping leads to the kind of schemes usually labelled contact dynamics methods. The framing of particle dynamics simulation within computational plasticity paves the way for new approaches similar (or identical) to those frequently employed in nonlinear finite element analysis. These include mixed implicit-explicit time stepping, dynamic relaxation and domain decomposition schemes.
State-Resolved Metal Nanoparticle Dynamics Viewed through the Combined Lenses of Ultrafast and Magneto-optical Spectroscopies.

PubMed

Zhao, Tian; Herbert, Patrick J; Zheng, Hongjun; Knappenberger, Kenneth L

2018-06-19

Electronic carrier dynamics play pivotal roles in the functional properties of nanomaterials. For colloidal metals, the mechanisms and influences of these dynamics are structure dependent. The coherent carrier dynamics of collective plasmon modes for nanoparticles (approximately 2 nm and larger) determine optical amplification factors that are important to applied spectroscopy techniques. In the nanocluster domain (sub-2 nm), carrier coupling to vibrational modes affects photoluminescence yields. The performance of photocatalytic materials featuring both nanoparticles and nanoclusters also depends on the relaxation dynamics of nonequilibrium charge carriers. The challenges for developing comprehensive descriptions of carrier dynamics spanning both domains are multifold. Plasmon coherences are short-lived, persisting for only tens of femtoseconds. Nanoclusters exhibit discrete carrier dynamics that can persist for microseconds in some cases. On this time scale, many state-dependent processes, including vibrational relaxation, charge transfer, and spin conversion, affect carrier dynamics in ways that are nonscalable but, rather, structure specific. Hence, state-resolved spectroscopy methods are needed for understanding carrier dynamics in the nanocluster domain. Based on these considerations, a detailed understanding of structure-dependent carrier dynamics across length scales requires an appropriate combination of spectroscopic methods. Plasmon mode-specific dynamics can be obtained through ultrafast correlated light and electron microscopy (UCLEM), which pairs interferometric nonlinear optical (INLO) with electron imaging methods. INLO yields nanostructure spectral resonance responses, which capture the system's homogeneous line width and coherence dynamics. State-resolved nanocluster dynamics can be obtained by pairing ultrafast with magnetic-optical spectroscopy methods. In particular, variable-temperature variable-field (VTVH) spectroscopies allow quantification of transient, excited states, providing quantification of important parameters such as spin and orbital angular momenta as well as the energy gaps that separate electronic fine structure states. Ultrafast two-dimensional electronic spectroscopy (2DES) can be used to understand how these details influence state-to-state carrier dynamics. In combination, VTVH and 2DES methods can provide chemists with detailed information regarding the structure-dependent and state-specific flow of energy through metal nanoclusters. In this Account, we highlight recent advances toward understanding structure-dependent carrier dynamics for metals spanning the sub-nanometer to tens of nanometers length scale. We demonstrate the use of UCLEM methods for arresting interband scattering effects. For sub-nanometer thiol-protected nanoclusters, we discuss the effectiveness of VTVH for distinguishing state-specific radiative recombination originating from a gold core versus organometallic protecting layers. This state specificity is refined further using femtosecond 2DES and two-color methods to isolate so-called superatom state dynamics and vibrationally mediated spin-conversion and emission processes. Finally, we discuss prospects for merging VTVH and 2DES methods into a single platform.
Quantifying the accuracy of the tumor motion and area as a function of acceleration factor for the simulation of the dynamic keyhole magnetic resonance imaging method.

PubMed

Lee, Danny; Greer, Peter B; Pollock, Sean; Kim, Taeho; Keall, Paul

2016-05-01

The dynamic keyhole is a new MR image reconstruction method for thoracic and abdominal MR imaging. To date, this method has not been investigated with cancer patient magnetic resonance imaging (MRI) data. The goal of this study was to assess the dynamic keyhole method for the task of lung tumor localization using cine-MR images reconstructed in the presence of respiratory motion. The dynamic keyhole method utilizes a previously acquired a library of peripheral k-space datasets at similar displacement and phase (where phase is simply used to determine whether the breathing is inhale to exhale or exhale to inhale) respiratory bins in conjunction with central k-space datasets (keyhole) acquired. External respiratory signals drive the process of sorting, matching, and combining the two k-space streams for each respiratory bin, thereby achieving faster image acquisition without substantial motion artifacts. This study was the first that investigates the impact of k-space undersampling on lung tumor motion and area assessment across clinically available techniques (zero-filling and conventional keyhole). In this study, the dynamic keyhole, conventional keyhole and zero-filling methods were compared to full k-space dataset acquisition by quantifying (1) the keyhole size required for central k-space datasets for constant image quality across sixty four cine-MRI datasets from nine lung cancer patients, (2) the intensity difference between the original and reconstructed images in a constant keyhole size, and (3) the accuracy of tumor motion and area directly measured by tumor autocontouring. For constant image quality, the dynamic keyhole method, conventional keyhole, and zero-filling methods required 22%, 34%, and 49% of the keyhole size (P < 0.0001), respectively, compared to the full k-space image acquisition method. Compared to the conventional keyhole and zero-filling reconstructed images with the keyhole size utilized in the dynamic keyhole method, an average intensity difference of the dynamic keyhole reconstructed images (P < 0.0001) was minimal, and resulted in the accuracy of tumor motion within 99.6% (P < 0.0001) and the accuracy of tumor area within 98.0% (P < 0.0001) for lung tumor monitoring applications. This study demonstrates that the dynamic keyhole method is a promising technique for clinical applications such as image-guided radiation therapy requiring the MR monitoring of thoracic tumors. Based on the results from this study, the dynamic keyhole method could increase the imaging frequency by up to a factor of five compared with full k-space methods for real-time lung tumor MRI.
Robust Dynamic Multi-objective Vehicle Routing Optimization Method.

PubMed

Guo, Yi-Nan; Cheng, Jian; Luo, Sha; Gong, Dun-Wei

2017-03-21

For dynamic multi-objective vehicle routing problems, the waiting time of vehicle, the number of serving vehicles, the total distance of routes were normally considered as the optimization objectives. Except for above objectives, fuel consumption that leads to the environmental pollution and energy consumption was focused on in this paper. Considering the vehicles' load and the driving distance, corresponding carbon emission model was built and set as an optimization objective. Dynamic multi-objective vehicle routing problems with hard time windows and randomly appeared dynamic customers, subsequently, were modeled. In existing planning methods, when the new service demand came up, global vehicle routing optimization method was triggered to find the optimal routes for non-served customers, which was time-consuming. Therefore, robust dynamic multi-objective vehicle routing method with two-phase is proposed. Three highlights of the novel method are: (i) After finding optimal robust virtual routes for all customers by adopting multi-objective particle swarm optimization in the first phase, static vehicle routes for static customers are formed by removing all dynamic customers from robust virtual routes in next phase. (ii)The dynamically appeared customers append to be served according to their service time and the vehicles' statues. Global vehicle routing optimization is triggered only when no suitable locations can be found for dynamic customers. (iii)A metric measuring the algorithms' robustness is given. The statistical results indicated that the routes obtained by the proposed method have better stability and robustness, but may be sub-optimum. Moreover, time-consuming global vehicle routing optimization is avoided as dynamic customers appear.
Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method [Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI Method

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

Hollas, Daniel; Sistik, Lukas; Hohenstein, Edward G.

Here, we show that the floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the widely used complete active space self-consistent field (CASSCF) method in direct nonadiabatic dynamics simulations. We have simulated photodynamics of three archetypal molecules in photodynamics: ethylene, methaniminium cation, and malonaldehyde. We compared the time evolution of electronic populations and reaction mechanisms as revealed by the FOMO-CASCI and CASSCF approaches. Generally, the two approaches provide similar results. Some dynamical differences are observed, but these can be traced back to energetically minor differences in the potential energy surfaces. We suggest thatmore » the FOMO-CASCI method represents, due to its efficiency and stability, a promising approach for direct ab initio dynamics in the excited state.« less
An effective pseudospectral method for constraint dynamic optimisation problems with characteristic times

NASA Astrophysics Data System (ADS)

Xiao, Long; Liu, Xinggao; Ma, Liang; Zhang, Zeyin

2018-03-01

Dynamic optimisation problem with characteristic times, widely existing in many areas, is one of the frontiers and hotspots of dynamic optimisation researches. This paper considers a class of dynamic optimisation problems with constraints that depend on the interior points either fixed or variable, where a novel direct pseudospectral method using Legendre-Gauss (LG) collocation points for solving these problems is presented. The formula for the state at the terminal time of each subdomain is derived, which results in a linear combination of the state at the LG points in the subdomains so as to avoid the complex nonlinear integral. The sensitivities of the state at the collocation points with respect to the variable characteristic times are derived to improve the efficiency of the method. Three well-known characteristic time dynamic optimisation problems are solved and compared in detail among the reported literature methods. The research results show the effectiveness of the proposed method.
The optimization of essential oils supercritical CO2 extraction from Lavandula hybrida through static-dynamic steps procedure and semi-continuous technique using response surface method

PubMed Central

Kamali, Hossein; Aminimoghadamfarouj, Noushin; Golmakani, Ebrahim; Nematollahi, Alireza

2015-01-01

Aim: The aim of this study was to examine and evaluate crucial variables in essential oils extraction process from Lavandula hybrida through static-dynamic and semi-continuous techniques using response surface method. Materials and Methods: Essential oil components were extracted from Lavandula hybrida (Lavandin) flowers using supercritical carbon dioxide via static-dynamic steps (SDS) procedure, and semi-continuous (SC) technique. Results: Using response surface method the optimum extraction yield (4.768%) was obtained via SDS at 108.7 bar, 48.5°C, 120 min (static: 8×15), 24 min (dynamic: 8×3 min) in contrast to the 4.620% extraction yield for the SC at 111.6 bar, 49.2°C, 14 min (static), 121.1 min (dynamic). Conclusion: The results indicated that a substantial reduction (81.56%) solvent usage (kg CO2/g oil) is observed in the SDS method versus the conventional SC method. PMID:25598636
Study of methods of improving the performance of the Langley Research Center Transonic Dynamics Tunnel (TDT)

NASA Technical Reports Server (NTRS)

1973-01-01

A study has been made of possible ways to improve the performance of the Langley Research Center's Transonic Dynamics Tunnel (TDT). The major effort was directed toward obtaining increased dynamic pressure in the Mach number range from 0.8 to 1.2, but methods to increase Mach number capability were also considered. Methods studied for increasing dynamic pressure capability were higher total pressure, auxiliary suction, reducing circuit losses, reduced test medium temperature, smaller test section and higher molecular weight test medium. Increased Mach number methods investigated were nozzle block inserts, variable geometry nozzle, changes in test section wall configuration, and auxiliary suction.
SU-G-IeP1-13: Sub-Nyquist Dynamic MRI Via Prior Rank, Intensity and Sparsity Model (PRISM)

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

Jiang, B; Gao, H

Purpose: Accelerated dynamic MRI is important for MRI guided radiotherapy. Inspired by compressive sensing (CS), sub-Nyquist dynamic MRI has been an active research area, i.e., sparse sampling in k-t space for accelerated dynamic MRI. This work is to investigate sub-Nyquist dynamic MRI via a previously developed CS model, namely Prior Rank, Intensity and Sparsity Model (PRISM). Methods: The proposed method utilizes PRISM with rank minimization and incoherent sampling patterns for sub-Nyquist reconstruction. In PRISM, the low-rank background image, which is automatically calculated by rank minimization, is excluded from the L1 minimization step of the CS reconstruction to further sparsify themore » residual image, thus allowing for higher acceleration rates. Furthermore, the sampling pattern in k-t space is made more incoherent by sampling a different set of k-space points at different temporal frames. Results: Reconstruction results from L1-sparsity method and PRISM method with 30% undersampled data and 15% undersampled data are compared to demonstrate the power of PRISM for dynamic MRI. Conclusion: A sub- Nyquist MRI reconstruction method based on PRISM is developed with improved image quality from the L1-sparsity method.« less
Effects of random tooth profile errors on the dynamic behaviors of planetary gears

NASA Astrophysics Data System (ADS)

Xun, Chao; Long, Xinhua; Hua, Hongxing

2018-02-01

In this paper, a nonlinear random model is built to describe the dynamics of planetary gear trains (PGTs), in which the time-varying mesh stiffness, tooth profile modification (TPM), tooth contact loss, and random tooth profile error are considered. A stochastic method based on the method of multiple scales (MMS) is extended to analyze the statistical property of the dynamic performance of PGTs. By the proposed multiple-scales based stochastic method, the distributions of the dynamic transmission errors (DTEs) are investigated, and the lower and upper bounds are determined based on the 3σ principle. Monte Carlo method is employed to verify the proposed method. Results indicate that the proposed method can be used to determine the distribution of the DTE of PGTs high efficiently and allow a link between the manufacturing precision and the dynamical response. In addition, the effects of tooth profile modification on the distributions of vibration amplitudes and the probability of tooth contact loss with different manufacturing tooth profile errors are studied. The results show that the manufacturing precision affects the distribution of dynamic transmission errors dramatically and appropriate TPMs are helpful to decrease the nominal value and the deviation of the vibration amplitudes.
A Hybrid Forward-Adjoint Data Assimilation Method for Reconstructing the Temporal Evolution of Mantle Dynamics

NASA Astrophysics Data System (ADS)

Zhou, Q.; Liu, L.

2017-12-01

Quantifying past mantle dynamic processes represents a major challenge in understanding the temporal evolution of the solid earth. Mantle convection modeling with data assimilation is one of the most powerful tools to investigate the dynamics of plate subduction and mantle convection. Although various data assimilation methods, both forward and inverse, have been created, these methods all have limitations in their capabilities to represent the real earth. Pure forward models tend to miss important mantle structures due to the incorrect initial condition and thus may lead to incorrect mantle evolution. In contrast, pure tomography-based models cannot effectively resolve the fine slab structure and would fail to predict important subduction-zone dynamic processes. Here we propose a hybrid data assimilation method that combines the unique power of the sequential and adjoint algorithms, which can properly capture the detailed evolution of the downgoing slab and the tomographically constrained mantle structures, respectively. We apply this new method to reconstructing mantle dynamics below the western U.S. while considering large lateral viscosity variations. By comparing this result with those from several existing data assimilation methods, we demonstrate that the hybrid modeling approach recovers the realistic 4-D mantle dynamics to the best.
The Dynamic Photometric Stereo Method Using a Multi-Tap CMOS Image Sensor.

PubMed

Yoda, Takuya; Nagahara, Hajime; Taniguchi, Rin-Ichiro; Kagawa, Keiichiro; Yasutomi, Keita; Kawahito, Shoji

2018-03-05

The photometric stereo method enables estimation of surface normals from images that have been captured using different but known lighting directions. The classical photometric stereo method requires at least three images to determine the normals in a given scene. However, this method cannot be applied to dynamic scenes because it is assumed that the scene remains static while the required images are captured. In this work, we present a dynamic photometric stereo method for estimation of the surface normals in a dynamic scene. We use a multi-tap complementary metal-oxide-semiconductor (CMOS) image sensor to capture the input images required for the proposed photometric stereo method. This image sensor can divide the electrons from the photodiode from a single pixel into the different taps of the exposures and can thus capture multiple images under different lighting conditions with almost identical timing. We implemented a camera lighting system and created a software application to enable estimation of the normal map in real time. We also evaluated the accuracy of the estimated surface normals and demonstrated that our proposed method can estimate the surface normals of dynamic scenes.
An Unstructured Finite Volume Approach for Structural Dynamics in Response to Fluid Motions.

PubMed

Xia, Guohua; Lin, Ching-Long

2008-04-01

A new cell-vortex unstructured finite volume method for structural dynamics is assessed for simulations of structural dynamics in response to fluid motions. A robust implicit dual-time stepping method is employed to obtain time accurate solutions. The resulting system of algebraic equations is matrix-free and allows solid elements to include structure thickness, inertia, and structural stresses for accurate predictions of structural responses and stress distributions. The method is coupled with a fluid dynamics solver for fluid-structure interaction, providing a viable alternative to the finite element method for structural dynamics calculations. A mesh sensitivity test indicates that the finite volume method is at least of second-order accuracy. The method is validated by the problem of vortex-induced vibration of an elastic plate with different initial conditions and material properties. The results are in good agreement with existing numerical data and analytical solutions. The method is then applied to simulate a channel flow with an elastic wall. The effects of wall inertia and structural stresses on the fluid flow are investigated.
Dynamic sensitivity analysis of biological systems

PubMed Central

Wu, Wu Hsiung; Wang, Feng Sheng; Chang, Maw Shang

2008-01-01

Background A mathematical model to understand, predict, control, or even design a real biological system is a central theme in systems biology. A dynamic biological system is always modeled as a nonlinear ordinary differential equation (ODE) system. How to simulate the dynamic behavior and dynamic parameter sensitivities of systems described by ODEs efficiently and accurately is a critical job. In many practical applications, e.g., the fed-batch fermentation systems, the system admissible input (corresponding to independent variables of the system) can be time-dependent. The main difficulty for investigating the dynamic log gains of these systems is the infinite dimension due to the time-dependent input. The classical dynamic sensitivity analysis does not take into account this case for the dynamic log gains. Results We present an algorithm with an adaptive step size control that can be used for computing the solution and dynamic sensitivities of an autonomous ODE system simultaneously. Although our algorithm is one of the decouple direct methods in computing dynamic sensitivities of an ODE system, the step size determined by model equations can be used on the computations of the time profile and dynamic sensitivities with moderate accuracy even when sensitivity equations are more stiff than model equations. To show this algorithm can perform the dynamic sensitivity analysis on very stiff ODE systems with moderate accuracy, it is implemented and applied to two sets of chemical reactions: pyrolysis of ethane and oxidation of formaldehyde. The accuracy of this algorithm is demonstrated by comparing the dynamic parameter sensitivities obtained from this new algorithm and from the direct method with Rosenbrock stiff integrator based on the indirect method. The same dynamic sensitivity analysis was performed on an ethanol fed-batch fermentation system with a time-varying feed rate to evaluate the applicability of the algorithm to realistic models with time-dependent admissible input. Conclusion By combining the accuracy we show with the efficiency of being a decouple direct method, our algorithm is an excellent method for computing dynamic parameter sensitivities in stiff problems. We extend the scope of classical dynamic sensitivity analysis to the investigation of dynamic log gains of models with time-dependent admissible input. PMID:19091016
Computerized method to compensate for breathing body motion in dynamic chest radiographs

NASA Astrophysics Data System (ADS)

Matsuda, H.; Tanaka, R.; Sanada, S.

2017-03-01

Dynamic chest radiography combined with computer analysis allows quantitative analyses on pulmonary function and rib motion. The accuracy of kinematic analysis is directly linked to diagnostic accuracy, and thus body motion compensation is a major concern. Our purpose in this study was to develop a computerized method to reduce a breathing body motion in dynamic chest radiographs. Dynamic chest radiographs of 56 patients were obtained using a dynamic flat-panel detector. The images were divided into a 1 cm-square and the squares on body counter were used to detect the body motion. Velocity vector was measured using cross-correlation method on the body counter and the body motion was then determined on the basis of the summation of motion vector. The body motion was then compensated by shifting the images based on the measured vector. By using our method, the body motion was accurately detected by the order of a few pixels in clinical cases, mean 82.5% in right and left directions. In addition, our method detected slight body motion which was not able to be identified by human observations. We confirmed our method effectively worked in kinetic analysis of rib motion. The present method would be useful for the reduction of a breathing body motion in dynamic chest radiography.
Dynamic characteristics and simplified numerical methods of an all-vertical-piled wharf in offshore deep water

NASA Astrophysics Data System (ADS)

Zhang, Hua-qing; Sun, Xi-ping; Wang, Yuan-zhan; Yin, Ji-long; Wang, Chao-yang

2015-10-01

There has been a growing trend in the development of offshore deep-water ports in China. For such deep sea projects, all-vertical-piled wharves are suitable structures and generally located in open waters, greatly affected by wave action. Currently, no systematic studies or simplified numerical methods are available for deriving the dynamic characteristics and dynamic responses of all-vertical-piled wharves under wave cyclic loads. In this article, we compare the dynamic characteristics of an all-vertical-piled wharf with those of a traditional inshore high-piled wharf through numerical analysis; our research reveals that the vibration period of an all-vertical-piled wharf under cyclic loading is longer than that of an inshore high-piled wharf and is much closer to the period of the loading wave. Therefore, dynamic calculation and analysis should be conducted when designing and calculating the characteristics of an all-vertical-piled wharf. We establish a dynamic finite element model to examine the dynamic response of an all-vertical-piled wharf under wave cyclic loads and compare the results with those under wave equivalent static load; the comparison indicates that dynamic amplification of the structure is evident when the wave dynamic load effect is taken into account. Furthermore, a simplified dynamic numerical method for calculating the dynamic response of an all-vertical-piled wharf is established based on the P-Y curve. Compared with finite element analysis, the simplified method is more convenient to use and applicable to large structural deformation while considering the soil non-linearity. We confirmed that the simplified method has acceptable accuracy and can be used in engineering applications.
Comparisons of several aerodynamic methods for application to dynamic loads analyses

NASA Technical Reports Server (NTRS)

Kroll, R. I.; Miller, R. D.

1976-01-01

The results of a study are presented in which the applicability at subsonic speeds of several aerodynamic methods for predicting dynamic gust loads on aircraft, including active control systems, was examined and compared. These aerodynamic methods varied from steady state to an advanced unsteady aerodynamic formulation. Brief descriptions of the structural and aerodynamic representations and of the motion and load equations are presented. Comparisons of numerical results achieved using the various aerodynamic methods are shown in detail. From these results, aerodynamic representations for dynamic gust analyses are identified. It was concluded that several aerodynamic methods are satisfactory for dynamic gust analyses of configurations having either controls fixed or active control systems that primarily affect the low frequency rigid body aircraft response.
Dynamic PET Image reconstruction for parametric imaging using the HYPR kernel method

NASA Astrophysics Data System (ADS)

Spencer, Benjamin; Qi, Jinyi; Badawi, Ramsey D.; Wang, Guobao

2017-03-01

Dynamic PET image reconstruction is a challenging problem because of the ill-conditioned nature of PET and the lowcounting statistics resulted from short time-frames in dynamic imaging. The kernel method for image reconstruction has been developed to improve image reconstruction of low-count PET data by incorporating prior information derived from high-count composite data. In contrast to most of the existing regularization-based methods, the kernel method embeds image prior information in the forward projection model and does not require an explicit regularization term in the reconstruction formula. Inspired by the existing highly constrained back-projection (HYPR) algorithm for dynamic PET image denoising, we propose in this work a new type of kernel that is simpler to implement and further improves the kernel-based dynamic PET image reconstruction. Our evaluation study using a physical phantom scan with synthetic FDG tracer kinetics has demonstrated that the new HYPR kernel-based reconstruction can achieve a better region-of-interest (ROI) bias versus standard deviation trade-off for dynamic PET parametric imaging than the post-reconstruction HYPR denoising method and the previously used nonlocal-means kernel.
Method and system for detecting a failure or performance degradation in a dynamic system such as a flight vehicle

NASA Technical Reports Server (NTRS)

Miller, Robert H. (Inventor); Ribbens, William B. (Inventor)

2003-01-01

A method and system for detecting a failure or performance degradation in a dynamic system having sensors for measuring state variables and providing corresponding output signals in response to one or more system input signals are provided. The method includes calculating estimated gains of a filter and selecting an appropriate linear model for processing the output signals based on the input signals. The step of calculating utilizes one or more models of the dynamic system to obtain estimated signals. The method further includes calculating output error residuals based on the output signals and the estimated signals. The method also includes detecting one or more hypothesized failures or performance degradations of a component or subsystem of the dynamic system based on the error residuals. The step of calculating the estimated values is performed optimally with respect to one or more of: noise, uncertainty of parameters of the models and un-modeled dynamics of the dynamic system which may be a flight vehicle or financial market or modeled financial system.
Dynamic GSCA (Generalized Structured Component Analysis) with Applications to the Analysis of Effective Connectivity in Functional Neuroimaging Data

ERIC Educational Resources Information Center

Jung, Kwanghee; Takane, Yoshio; Hwang, Heungsun; Woodward, Todd S.

2012-01-01

We propose a new method of structural equation modeling (SEM) for longitudinal and time series data, named Dynamic GSCA (Generalized Structured Component Analysis). The proposed method extends the original GSCA by incorporating a multivariate autoregressive model to account for the dynamic nature of data taken over time. Dynamic GSCA also…

Web-based dynamic Delphi: a new survey instrument

NASA Astrophysics Data System (ADS)

Yao, JingTao; Liu, Wei-Ning

2006-04-01

We present a mathematical model for a dynamic Delphi survey method which takes advantages of Web technology. A comparative study on the performance of the conventional Delphi method and the dynamic Delphi instrument is conducted. It is suggested that a dynamic Delphi survey may form a consensus quickly. However, the result may not be robust due to the judgement leaking issues.
Frequency response function-based explicit framework for dynamic identification in human-structure systems

NASA Astrophysics Data System (ADS)

Wei, Xiaojun; Živanović, Stana

2018-05-01

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

NASA Astrophysics Data System (ADS)

Donati, L.; Hartmann, C.; Keller, B. G.

2017-06-01

The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules. We present a method to obtain path ensemble averages of a perturbed dynamics from a set of paths generated by a reference dynamics. It is based on the concept of path probability measure and the Girsanov theorem, a result from stochastic analysis to estimate a change of measure of a path ensemble. Since Markov state models (MSMs) of the molecular dynamics can be formulated as a combined phase-space and path ensemble average, the method can be extended to reweight MSMs by combining it with a reweighting of the Boltzmann distribution. We demonstrate how to efficiently implement the Girsanov reweighting in a molecular dynamics simulation program by calculating parts of the reweighting factor "on the fly" during the simulation, and we benchmark the method on test systems ranging from a two-dimensional diffusion process and an artificial many-body system to alanine dipeptide and valine dipeptide in implicit and explicit water. The method can be used to study the sensitivity of molecular dynamics on external perturbations as well as to reweight trajectories generated by enhanced sampling schemes to the original dynamics.
Enhanced sampling techniques in molecular dynamics simulations of biological systems.

PubMed

Bernardi, Rafael C; Melo, Marcelo C R; Schulten, Klaus

2015-05-01

Molecular dynamics has emerged as an important research methodology covering systems to the level of millions of atoms. However, insufficient sampling often limits its application. The limitation is due to rough energy landscapes, with many local minima separated by high-energy barriers, which govern the biomolecular motion. In the past few decades methods have been developed that address the sampling problem, such as replica-exchange molecular dynamics, metadynamics and simulated annealing. Here we present an overview over theses sampling methods in an attempt to shed light on which should be selected depending on the type of system property studied. Enhanced sampling methods have been employed for a broad range of biological systems and the choice of a suitable method is connected to biological and physical characteristics of the system, in particular system size. While metadynamics and replica-exchange molecular dynamics are the most adopted sampling methods to study biomolecular dynamics, simulated annealing is well suited to characterize very flexible systems. The use of annealing methods for a long time was restricted to simulation of small proteins; however, a variant of the method, generalized simulated annealing, can be employed at a relatively low computational cost to large macromolecular complexes. Molecular dynamics trajectories frequently do not reach all relevant conformational substates, for example those connected with biological function, a problem that can be addressed by employing enhanced sampling algorithms. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014 Elsevier B.V. All rights reserved.
Krylov subspace methods for computing hydrodynamic interactions in Brownian dynamics simulations

PubMed Central

Ando, Tadashi; Chow, Edmond; Saad, Yousef; Skolnick, Jeffrey

2012-01-01

Hydrodynamic interactions play an important role in the dynamics of macromolecules. The most common way to take into account hydrodynamic effects in molecular simulations is in the context of a Brownian dynamics simulation. However, the calculation of correlated Brownian noise vectors in these simulations is computationally very demanding and alternative methods are desirable. This paper studies methods based on Krylov subspaces for computing Brownian noise vectors. These methods are related to Chebyshev polynomial approximations, but do not require eigenvalue estimates. We show that only low accuracy is required in the Brownian noise vectors to accurately compute values of dynamic and static properties of polymer and monodisperse suspension models. With this level of accuracy, the computational time of Krylov subspace methods scales very nearly as O(N2) for the number of particles N up to 10 000, which was the limit tested. The performance of the Krylov subspace methods, especially the “block” version, is slightly better than that of the Chebyshev method, even without taking into account the additional cost of eigenvalue estimates required by the latter. Furthermore, at N = 10 000, the Krylov subspace method is 13 times faster than the exact Cholesky method. Thus, Krylov subspace methods are recommended for performing large-scale Brownian dynamics simulations with hydrodynamic interactions. PMID:22897254
Crowd motion segmentation and behavior recognition fusing streak flow and collectiveness

NASA Astrophysics Data System (ADS)

Gao, Mingliang; Jiang, Jun; Shen, Jin; Zou, Guofeng; Fu, Guixia

2018-04-01

Crowd motion segmentation and crowd behavior recognition are two hot issues in computer vision. A number of methods have been proposed to tackle these two problems. Among the methods, flow dynamics is utilized to model the crowd motion, with little consideration of collective property. Moreover, the traditional crowd behavior recognition methods treat the local feature and dynamic feature separately and overlook the interconnection of topological and dynamical heterogeneity in complex crowd processes. A crowd motion segmentation method and a crowd behavior recognition method are proposed based on streak flow and crowd collectiveness. The streak flow is adopted to reveal the dynamical property of crowd motion, and the collectiveness is incorporated to reveal the structure property. Experimental results show that the proposed methods improve the crowd motion segmentation accuracy and the crowd recognition rates compared with the state-of-the-art methods.
Adaptively biased molecular dynamics for free energy calculations

NASA Astrophysics Data System (ADS)

Babin, Volodymyr; Roland, Christopher; Sagui, Celeste

2008-04-01

We present an adaptively biased molecular dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using nonequilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling methods with an evolving biasing potential and is inspired by the metadynamics method. The ABMD method has several useful features, including a small number of control parameters and an O(t ) numerical cost with molecular dynamics time t. The ABMD method naturally allows for extensions based on multiple walkers and replica exchange, where different replicas can have different temperatures and/or collective variables. This is beneficial not only in terms of the speed and accuracy of a calculation, but also in terms of the amount of useful information that may be obtained from a given simulation. The workings of the ABMD method are illustrated via a study of the folding of the Ace-GGPGGG-Nme peptide in a gaseous and solvated environment.
Quantifying the accuracy of the tumor motion and area as a function of acceleration factor for the simulation of the dynamic keyhole magnetic resonance imaging method

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

Lee, Danny; Pollock, Sean; Keall, Paul, E-mail: paul.keall@sydney.edu.au

2016-05-15

Purpose: The dynamic keyhole is a new MR image reconstruction method for thoracic and abdominal MR imaging. To date, this method has not been investigated with cancer patient magnetic resonance imaging (MRI) data. The goal of this study was to assess the dynamic keyhole method for the task of lung tumor localization using cine-MR images reconstructed in the presence of respiratory motion. Methods: The dynamic keyhole method utilizes a previously acquired a library of peripheral k-space datasets at similar displacement and phase (where phase is simply used to determine whether the breathing is inhale to exhale or exhale to inhale)more » respiratory bins in conjunction with central k-space datasets (keyhole) acquired. External respiratory signals drive the process of sorting, matching, and combining the two k-space streams for each respiratory bin, thereby achieving faster image acquisition without substantial motion artifacts. This study was the first that investigates the impact of k-space undersampling on lung tumor motion and area assessment across clinically available techniques (zero-filling and conventional keyhole). In this study, the dynamic keyhole, conventional keyhole and zero-filling methods were compared to full k-space dataset acquisition by quantifying (1) the keyhole size required for central k-space datasets for constant image quality across sixty four cine-MRI datasets from nine lung cancer patients, (2) the intensity difference between the original and reconstructed images in a constant keyhole size, and (3) the accuracy of tumor motion and area directly measured by tumor autocontouring. Results: For constant image quality, the dynamic keyhole method, conventional keyhole, and zero-filling methods required 22%, 34%, and 49% of the keyhole size (P < 0.0001), respectively, compared to the full k-space image acquisition method. Compared to the conventional keyhole and zero-filling reconstructed images with the keyhole size utilized in the dynamic keyhole method, an average intensity difference of the dynamic keyhole reconstructed images (P < 0.0001) was minimal, and resulted in the accuracy of tumor motion within 99.6% (P < 0.0001) and the accuracy of tumor area within 98.0% (P < 0.0001) for lung tumor monitoring applications. Conclusions: This study demonstrates that the dynamic keyhole method is a promising technique for clinical applications such as image-guided radiation therapy requiring the MR monitoring of thoracic tumors. Based on the results from this study, the dynamic keyhole method could increase the imaging frequency by up to a factor of five compared with full k-space methods for real-time lung tumor MRI.« less
Dynamic baseline detection method for power data network service

NASA Astrophysics Data System (ADS)

Chen, Wei

2017-08-01

This paper proposes a dynamic baseline Traffic detection Method which is based on the historical traffic data for the Power data network. The method uses Cisco's NetFlow acquisition tool to collect the original historical traffic data from network element at fixed intervals. This method uses three dimensions information including the communication port, time, traffic (number of bytes or number of packets) t. By filtering, removing the deviation value, calculating the dynamic baseline value, comparing the actual value with the baseline value, the method can detect whether the current network traffic is abnormal.
Measuring dynamic oil film coefficients of sliding bearing

NASA Technical Reports Server (NTRS)

Feng, G.; Tang, X.

1985-01-01

A method is presented for determining the dynamic coefficients of bearing oil film. By varying the support stiffness and damping, eight dynamic coefficients of the bearing were determined. Simple and easy to apply, the method can be used in solving practical machine problems.
Mesoscopic modelling and simulation of soft matter.

PubMed

Schiller, Ulf D; Krüger, Timm; Henrich, Oliver

2017-12-20

The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We review a number of the most popular simulation methods that have emerged, such as Langevin dynamics, dissipative particle dynamics, multi-particle collision dynamics, sometimes also referred to as stochastic rotation dynamics, and the lattice-Boltzmann method. We conclude this review with a short glance at current compute architectures for high-performance computing and community codes for soft matter simulation.
Resolution of structural heterogeneity in dynamic crystallography

PubMed Central

Ren, Zhong; Chan, Peter W. Y.; Moffat, Keith; Pai, Emil F.; Royer, William E.; Šrajer, Vukica; Yang, Xiaojing

2013-01-01

Dynamic behavior of proteins is critical to their function. X-ray crystallography, a powerful yet mostly static technique, faces inherent challenges in acquiring dynamic information despite decades of effort. Dynamic ‘structural changes’ are often indirectly inferred from ‘structural differences’ by comparing related static structures. In contrast, the direct observation of dynamic structural changes requires the initiation of a biochemical reaction or process in a crystal. Both the direct and the indirect approaches share a common challenge in analysis: how to interpret the structural heterogeneity intrinsic to all dynamic processes. This paper presents a real-space approach to this challenge, in which a suite of analytical methods and tools to identify and refine the mixed structural species present in multiple crystallographic data sets have been developed. These methods have been applied to representative scenarios in dynamic crystallography, and reveal structural information that is otherwise difficult to interpret or inaccessible using conventional methods. PMID:23695239
Statistical prediction of dynamic distortion of inlet flow using minimum dynamic measurement. An application to the Melick statistical method and inlet flow dynamic distortion prediction without RMS measurements

NASA Technical Reports Server (NTRS)

Schweikhard, W. G.; Chen, Y. S.

1986-01-01

The Melick method of inlet flow dynamic distortion prediction by statistical means is outlined. A hypothetic vortex model is used as the basis for the mathematical formulations. The main variables are identified by matching the theoretical total pressure rms ratio with the measured total pressure rms ratio. Data comparisons, using the HiMAT inlet test data set, indicate satisfactory prediction of the dynamic peak distortion for cases with boundary layer control device vortex generators. A method for the dynamic probe selection was developed. Validity of the probe selection criteria is demonstrated by comparing the reduced-probe predictions with the 40-probe predictions. It is indicated that the the number of dynamic probes can be reduced to as few as two and still retain good accuracy.
Resolution of structural heterogeneity in dynamic crystallography.

PubMed

Ren, Zhong; Chan, Peter W Y; Moffat, Keith; Pai, Emil F; Royer, William E; Šrajer, Vukica; Yang, Xiaojing

2013-06-01

Dynamic behavior of proteins is critical to their function. X-ray crystallography, a powerful yet mostly static technique, faces inherent challenges in acquiring dynamic information despite decades of effort. Dynamic `structural changes' are often indirectly inferred from `structural differences' by comparing related static structures. In contrast, the direct observation of dynamic structural changes requires the initiation of a biochemical reaction or process in a crystal. Both the direct and the indirect approaches share a common challenge in analysis: how to interpret the structural heterogeneity intrinsic to all dynamic processes. This paper presents a real-space approach to this challenge, in which a suite of analytical methods and tools to identify and refine the mixed structural species present in multiple crystallographic data sets have been developed. These methods have been applied to representative scenarios in dynamic crystallography, and reveal structural information that is otherwise difficult to interpret or inaccessible using conventional methods.
A new approach for describing glass transition kinetics.

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

Vasin, N. M.; Shchelkachev, M. G.; Vinokur, V. M.

2010-04-01

We use a functional integral technique generalizing the Keldysh diagram technique to describe glass transition kinetics. We show that the Keldysh functional approach takes the dynamical determinant arising in the glass dynamics into account exactly and generalizes the traditional approach based on using the supersymmetric dynamic generating functional method. In contrast to the supersymmetric method, this approach allows avoiding additional Grassmannian fields and tracking the violation of the fluctuation-dissipation theorem explicitly. We use this method to describe the dynamics of an Edwards-Anderson soft spin-glass-type model near the paramagnet-glass transition. We show that a Vogel-Fulcher-type dynamics arises in the fluctuation regionmore » only if the fluctuation-dissipation theorem is violated in the process of dynamical renormalization of the Keldysh action in the replica space.« less
Onset dynamics of action potentials in rat neocortical neurons and identified snail neurons: quantification of the difference.

PubMed

Volgushev, Maxim; Malyshev, Aleksey; Balaban, Pavel; Chistiakova, Marina; Volgushev, Stanislav; Wolf, Fred

2008-04-09

The generation of action potentials (APs) is a key process in the operation of nerve cells and the communication between neurons. Action potentials in mammalian central neurons are characterized by an exceptionally fast onset dynamics, which differs from the typically slow and gradual onset dynamics seen in identified snail neurons. Here we describe a novel method of analysis which provides a quantitative measure of the onset dynamics of action potentials. This method captures the difference between the fast, step-like onset of APs in rat neocortical neurons and the gradual, exponential-like AP onset in identified snail neurons. The quantitative measure of the AP onset dynamics, provided by the method, allows us to perform quantitative analyses of factors influencing the dynamics.
Onset Dynamics of Action Potentials in Rat Neocortical Neurons and Identified Snail Neurons: Quantification of the Difference

PubMed Central

Volgushev, Maxim; Malyshev, Aleksey; Balaban, Pavel; Chistiakova, Marina; Volgushev, Stanislav; Wolf, Fred

2008-01-01

The generation of action potentials (APs) is a key process in the operation of nerve cells and the communication between neurons. Action potentials in mammalian central neurons are characterized by an exceptionally fast onset dynamics, which differs from the typically slow and gradual onset dynamics seen in identified snail neurons. Here we describe a novel method of analysis which provides a quantitative measure of the onset dynamics of action potentials. This method captures the difference between the fast, step-like onset of APs in rat neocortical neurons and the gradual, exponential-like AP onset in identified snail neurons. The quantitative measure of the AP onset dynamics, provided by the method, allows us to perform quantitative analyses of factors influencing the dynamics. PMID:18398478
Long-Term Dynamics of Autonomous Fractional Differential Equations

NASA Astrophysics Data System (ADS)

Liu, Tao; Xu, Wei; Xu, Yong; Han, Qun

This paper aims to investigate long-term dynamic behaviors of autonomous fractional differential equations with effective numerical method. The long-term dynamic behaviors predict where systems are heading after long-term evolution. We make some modification and transplant cell mapping methods to autonomous fractional differential equations. The mapping time duration of cell mapping is enlarged to deal with the long memory effect. Three illustrative examples, i.e. fractional Lotka-Volterra equation, fractional van der Pol oscillator and fractional Duffing equation, are studied with our revised generalized cell mapping method. We obtain long-term dynamics, such as attractors, basins of attraction, and saddles. Compared with some existing stability and numerical results, the validity of our method is verified. Furthermore, we find that the fractional order has its effect on the long-term dynamics of autonomous fractional differential equations.
Incorporating spatial constraint in co-activation pattern analysis to explore the dynamics of resting-state networks: An application to Parkinson's disease.

PubMed

Zhuang, Xiaowei; Walsh, Ryan R; Sreenivasan, Karthik; Yang, Zhengshi; Mishra, Virendra; Cordes, Dietmar

2018-05-15

The dynamics of the brain's intrinsic networks have been recently studied using co-activation pattern (CAP) analysis. The CAP method relies on few model assumptions and CAP-based measurements provide quantitative information of network temporal dynamics. One limitation of existing CAP-related methods is that the computed CAPs share considerable spatial overlap that may or may not be functionally distinct relative to specific network dynamics. To more accurately describe network dynamics with spatially distinct CAPs, and to compare network dynamics between different populations, a novel data-driven CAP group analysis method is proposed in this study. In the proposed method, a dominant-CAP (d-CAP) set is synthesized across CAPs from multiple clustering runs for each group with the constraint of low spatial similarities among d-CAPs. Alternating d-CAPs with less overlapping spatial patterns can better capture overall network dynamics. The number of d-CAPs, the temporal fraction and spatial consistency of each d-CAP, and the subject-specific switching probability among all d-CAPs are then calculated for each group and used to compare network dynamics between groups. The spatial dissimilarities among d-CAPs computed with the proposed method were first demonstrated using simulated data. High consistency between simulated ground-truth and computed d-CAPs was achieved, and detailed comparisons between the proposed method and existing CAP-based methods were conducted using simulated data. In an effort to physiologically validate the proposed technique and investigate network dynamics in a relevant brain network disorder, the proposed method was then applied to data from the Parkinson's Progression Markers Initiative (PPMI) database to compare the network dynamics in Parkinson's disease (PD) and normal control (NC) groups. Fewer d-CAPs, skewed distribution of temporal fractions of d-CAPs, and reduced switching probabilities among final d-CAPs were found in most networks in the PD group, as compared to the NC group. Furthermore, an overall negative association between switching probability among d-CAPs and disease severity was observed in most networks in the PD group as well. These results expand upon previous findings from in vivo electrophysiological recording studies in PD. Importantly, this novel analysis also demonstrates that changes in network dynamics can be measured using resting-state fMRI data from subjects with early stage PD. Copyright © 2018 Elsevier Inc. All rights reserved.
Classification of Magnetic Nanoparticle Systems—Synthesis, Standardization and Analysis Methods in the NanoMag Project

PubMed Central

Bogren, Sara; Fornara, Andrea; Ludwig, Frank; del Puerto Morales, Maria; Steinhoff, Uwe; Fougt Hansen, Mikkel; Kazakova, Olga; Johansson, Christer

2015-01-01

This study presents classification of different magnetic single- and multi-core particle systems using their measured dynamic magnetic properties together with their nanocrystal and particle sizes. The dynamic magnetic properties are measured with AC (dynamical) susceptometry and magnetorelaxometry and the size parameters are determined from electron microscopy and dynamic light scattering. Using these methods, we also show that the nanocrystal size and particle morphology determines the dynamic magnetic properties for both single- and multi-core particles. The presented results are obtained from the four year EU NMP FP7 project, NanoMag, which is focused on standardization of analysis methods for magnetic nanoparticles. PMID:26343639

Nonlinear dynamics based digital logic and circuits.

PubMed

Kia, Behnam; Lindner, John F; Ditto, William L

2015-01-01

We discuss the role and importance of dynamics in the brain and biological neural networks and argue that dynamics is one of the main missing elements in conventional Boolean logic and circuits. We summarize a simple dynamics based computing method, and categorize different techniques that we have introduced to realize logic, functionality, and programmability. We discuss the role and importance of coupled dynamics in networks of biological excitable cells, and then review our simple coupled dynamics based method for computing. In this paper, for the first time, we show how dynamics can be used and programmed to implement computation in any given base, including but not limited to base two.
The dynamical systems approach to numerical integration

NASA Astrophysics Data System (ADS)

Wisdom, Jack

2018-03-01

The dynamical systems approach to numerical integration is reviewed and extended. The new method is compared to some alternative methods based on the Lie series approach. The test problem is the motion of the outer planets. The algorithms developed using the dynamical systems approach perform well.
Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics

PubMed Central

Moffatt, Ryan; Ma, Buyong; Nussinov, Ruth

2016-01-01

Investigation of macromolecular structure and dynamics is fundamental to understanding how macromolecules carry out their functions in the cell. Significant advances have been made toward this end in silico, with a growing number of computational methods proposed yearly to study and simulate various aspects of macromolecular structure and dynamics. This review aims to provide an overview of recent advances, focusing primarily on methods proposed for exploring the structure space of macromolecules in isolation and in assemblies for the purpose of characterizing equilibrium structure and dynamics. In addition to surveying recent applications that showcase current capabilities of computational methods, this review highlights state-of-the-art algorithmic techniques proposed to overcome challenges posed in silico by the disparate spatial and time scales accessed by dynamic macromolecules. This review is not meant to be exhaustive, as such an endeavor is impossible, but rather aims to balance breadth and depth of strategies for modeling macromolecular structure and dynamics for a broad audience of novices and experts. PMID:27124275
Enhanced Molecular Dynamics Methods Applied to Drug Design Projects.

PubMed

Ziada, Sonia; Braka, Abdennour; Diharce, Julien; Aci-Sèche, Samia; Bonnet, Pascal

2018-01-01

Nobel Laureate Richard P. Feynman stated: "[…] everything that living things do can be understood in terms of jiggling and wiggling of atoms […]." The importance of computer simulations of macromolecules, which use classical mechanics principles to describe atom behavior, is widely acknowledged and nowadays, they are applied in many fields such as material sciences and drug discovery. With the increase of computing power, molecular dynamics simulations can be applied to understand biological mechanisms at realistic timescales. In this chapter, we share our computational experience providing a global view of two of the widely used enhanced molecular dynamics methods to study protein structure and dynamics through the description of their characteristics, limits and we provide some examples of their applications in drug design. We also discuss the appropriate choice of software and hardware. In a detailed practical procedure, we describe how to set up, run, and analyze two main molecular dynamics methods, the umbrella sampling (US) and the accelerated molecular dynamics (aMD) methods.
Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics.

PubMed

Maximova, Tatiana; Moffatt, Ryan; Ma, Buyong; Nussinov, Ruth; Shehu, Amarda

2016-04-01

Investigation of macromolecular structure and dynamics is fundamental to understanding how macromolecules carry out their functions in the cell. Significant advances have been made toward this end in silico, with a growing number of computational methods proposed yearly to study and simulate various aspects of macromolecular structure and dynamics. This review aims to provide an overview of recent advances, focusing primarily on methods proposed for exploring the structure space of macromolecules in isolation and in assemblies for the purpose of characterizing equilibrium structure and dynamics. In addition to surveying recent applications that showcase current capabilities of computational methods, this review highlights state-of-the-art algorithmic techniques proposed to overcome challenges posed in silico by the disparate spatial and time scales accessed by dynamic macromolecules. This review is not meant to be exhaustive, as such an endeavor is impossible, but rather aims to balance breadth and depth of strategies for modeling macromolecular structure and dynamics for a broad audience of novices and experts.
Fluid mechanics of dynamic stall. II - Prediction of full scale characteristics

NASA Technical Reports Server (NTRS)

Ericsson, L. E.; Reding, J. P.

1988-01-01

Analytical extrapolations are made from experimental subscale dynamics to predict full scale characteristics of dynamic stall. The method proceeds by establishing analytic relationships between dynamic and static aerodynamic characteristics induced by viscous flow effects. The method is then validated by predicting dynamic test results on the basis of corresponding static test data obtained at the same subscale flow conditions, and the effect of Reynolds number on the static aerodynamic characteristics are determined from subscale to full scale flow conditions.
Devices and tasks involved in the objective assessment of standing dynamic balancing - A systematic literature review.

PubMed

Petró, Bálint; Papachatzopoulou, Alexandra; Kiss, Rita M

2017-01-01

Static balancing assessment is often complemented with dynamic balancing tasks. Numerous dynamic balancing assessment methods have been developed in recent decades with their corresponding balancing devices and tasks. The aim of this systematic literature review is to identify and categorize existing objective methods of standing dynamic balancing ability assessment with an emphasis on the balancing devices and tasks being used. Three major scientific literature databases (Science Direct, Web of Science, PLoS ONE) and additional sources were used. Studies had to use a dynamic balancing device and a task described in detail. Evaluation had to be based on objectively measureable parameters. Functional tests without instrumentation evaluated exclusively by a clinician were excluded. A total of 63 articles were included. The data extracted during full-text assessment were: author and date; the balancing device with the balancing task and the measured parameters; the health conditions, size, age and sex of participant groups; and follow-up measurements. A variety of dynamic balancing assessment devices were identified and categorized as 1) Solid ground, 2) Balance board, 3) Rotating platform, 4) Horizontal translational platform, 5) Treadmill, 6) Computerized Dynamic Posturography, and 7) Other devices. The group discrimination ability of the methods was explored and the conclusions of the studies were briefly summarized. Due to the wide scope of this search, it provides an overview of balancing devices and do not represent the state-of-the-art of any single method. The identified dynamic balancing assessment methods are offered as a catalogue of candidate methods to complement static assessments used in studies involving postural control.
Cerebrospinal fluid dynamics study in communicating hydrocephalus

PubMed Central

Ramesh, Vengalathur Ganesan; Narasimhan, Vidhya; Balasubramanian, Chandramouli

2017-01-01

Context: Communicating hydrocephalus often poses a challenge in diagnosis and management decisions. Aims: The objective of this study is to measure the opening pressure (Po), pressure volume index (PVI), and cerebrospinal fluid outflow resistance (Rout), in patients with communicating hydrocephalus using bolus lumbar injection method and to evaluate its diagnostic and prognostic value. Materials and Methods: The study was conducted in 50 patients with communicating hydrocephalus, including normal pressure hydrocephalus (NPH) (19), post-meningitic hydrocephalus (23) and post-traumatic hydrocephalus (8). An improvised bolus lumbar injection method [the Madras Institute of Neurology (MIN) method] was used. Results: In the NPH Group, the CSF dynamics studies correlated well with the clinico-radiological classification. The prediction of shunt responsiveness by CSF dynamics studies correlated with good outcome in 87.5%. In the post-meningitic hydrocephalus group, the value of CSF dynamics studies in predicting patients needing shunt was 89.5%. The CSF dynamics studies detected patients who needed shunt earlier than clinical or radiological indications. In the post-traumatic hydrocephalus group, 62.5% of patients improved with the treatment based on CSF dynamics studies. Conclusions: The improvised bolus lumbar injection method (MIN method) is a very simple test with fairly reliable and reproducible results. Study of CSF dynamics is a valuable tool in communicating hydrocephalus for confirmation of diagnosis and predicting shunt responsiveness. This is the first time that the value of CSF dynamics has been studied in patients with post-meningitic hydrocephalus. It was also useful for early selection of cases for shunting and for identifying patients with atrophic ventriculomegaly, thereby avoiding unnecessary shunt. PMID:28484522
Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics.

PubMed

Greene, Samuel M; Batista, Victor S

2017-09-12

We introduce the "tensor-train split-operator Fourier transform" (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 /S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.
A forward model-based validation of cardiovascular system identification

NASA Technical Reports Server (NTRS)

Mukkamala, R.; Cohen, R. J.

2001-01-01

We present a theoretical evaluation of a cardiovascular system identification method that we previously developed for the analysis of beat-to-beat fluctuations in noninvasively measured heart rate, arterial blood pressure, and instantaneous lung volume. The method provides a dynamical characterization of the important autonomic and mechanical mechanisms responsible for coupling the fluctuations (inverse modeling). To carry out the evaluation, we developed a computational model of the cardiovascular system capable of generating realistic beat-to-beat variability (forward modeling). We applied the method to data generated from the forward model and compared the resulting estimated dynamics with the actual dynamics of the forward model, which were either precisely known or easily determined. We found that the estimated dynamics corresponded to the actual dynamics and that this correspondence was robust to forward model uncertainty. We also demonstrated the sensitivity of the method in detecting small changes in parameters characterizing autonomic function in the forward model. These results provide confidence in the performance of the cardiovascular system identification method when applied to experimental data.
Alignment of dynamic networks.

PubMed

Vijayan, V; Critchlow, D; Milenkovic, T

2017-07-15

Network alignment (NA) aims to find a node mapping that conserves similar regions between compared networks. NA is applicable to many fields, including computational biology, where NA can guide the transfer of biological knowledge from well- to poorly-studied species across aligned network regions. Existing NA methods can only align static networks. However, most complex real-world systems evolve over time and should thus be modeled as dynamic networks. We hypothesize that aligning dynamic network representations of evolving systems will produce superior alignments compared to aligning the systems' static network representations, as is currently done. For this purpose, we introduce the first ever dynamic NA method, DynaMAGNA ++. This proof-of-concept dynamic NA method is an extension of a state-of-the-art static NA method, MAGNA++. Even though both MAGNA++ and DynaMAGNA++ optimize edge as well as node conservation across the aligned networks, MAGNA++ conserves static edges and similarity between static node neighborhoods, while DynaMAGNA++ conserves dynamic edges (events) and similarity between evolving node neighborhoods. For this purpose, we introduce the first ever measure of dynamic edge conservation and rely on our recent measure of dynamic node conservation. Importantly, the two dynamic conservation measures can be optimized with any state-of-the-art NA method and not just MAGNA++. We confirm our hypothesis that dynamic NA is superior to static NA, on synthetic and real-world networks, in computational biology and social domains. DynaMAGNA++ is parallelized and has a user-friendly graphical interface. http://nd.edu/∼cone/DynaMAGNA++/ . tmilenko@nd.edu. Supplementary data are available at Bioinformatics online. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com
Alignment of dynamic networks

PubMed Central

Vijayan, V.; Critchlow, D.; Milenković, T.

2017-01-01

Abstract Motivation: Network alignment (NA) aims to find a node mapping that conserves similar regions between compared networks. NA is applicable to many fields, including computational biology, where NA can guide the transfer of biological knowledge from well- to poorly-studied species across aligned network regions. Existing NA methods can only align static networks. However, most complex real-world systems evolve over time and should thus be modeled as dynamic networks. We hypothesize that aligning dynamic network representations of evolving systems will produce superior alignments compared to aligning the systems’ static network representations, as is currently done. Results: For this purpose, we introduce the first ever dynamic NA method, DynaMAGNA ++. This proof-of-concept dynamic NA method is an extension of a state-of-the-art static NA method, MAGNA++. Even though both MAGNA++ and DynaMAGNA++ optimize edge as well as node conservation across the aligned networks, MAGNA++ conserves static edges and similarity between static node neighborhoods, while DynaMAGNA++ conserves dynamic edges (events) and similarity between evolving node neighborhoods. For this purpose, we introduce the first ever measure of dynamic edge conservation and rely on our recent measure of dynamic node conservation. Importantly, the two dynamic conservation measures can be optimized with any state-of-the-art NA method and not just MAGNA++. We confirm our hypothesis that dynamic NA is superior to static NA, on synthetic and real-world networks, in computational biology and social domains. DynaMAGNA++ is parallelized and has a user-friendly graphical interface. Availability and implementation: http://nd.edu/∼cone/DynaMAGNA++/. Contact: tmilenko@nd.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:28881980
Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations.

PubMed

Hardy, David J; Wolff, Matthew A; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.
Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Hardy, David J.; Wolff, Matthew A.; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D.

2016-03-01

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.
Dynamic modeling method for infrared smoke based on enhanced discrete phase model

NASA Astrophysics Data System (ADS)

Zhang, Zhendong; Yang, Chunling; Zhang, Yan; Zhu, Hongbo

2018-03-01

The dynamic modeling of infrared (IR) smoke plays an important role in IR scene simulation systems and its accuracy directly influences the system veracity. However, current IR smoke models cannot provide high veracity, because certain physical characteristics are frequently ignored in fluid simulation; simplifying the discrete phase as a continuous phase and ignoring the IR decoy missile-body spinning. To address this defect, this paper proposes a dynamic modeling method for IR smoke, based on an enhanced discrete phase model (DPM). A mathematical simulation model based on an enhanced DPM is built and a dynamic computing fluid mesh is generated. The dynamic model of IR smoke is then established using an extended equivalent-blackbody-molecule model. Experiments demonstrate that this model realizes a dynamic method for modeling IR smoke with higher veracity.
Implicit methods for efficient musculoskeletal simulation and optimal control

PubMed Central

van den Bogert, Antonie J.; Blana, Dimitra; Heinrich, Dieter

2011-01-01

The ordinary differential equations for musculoskeletal dynamics are often numerically stiff and highly nonlinear. Consequently, simulations require small time steps, and optimal control problems are slow to solve and have poor convergence. In this paper, we present an implicit formulation of musculoskeletal dynamics, which leads to new numerical methods for simulation and optimal control, with the expectation that we can mitigate some of these problems. A first order Rosenbrock method was developed for solving forward dynamic problems using the implicit formulation. It was used to perform real-time dynamic simulation of a complex shoulder arm system with extreme dynamic stiffness. Simulations had an RMS error of only 0.11 degrees in joint angles when running at real-time speed. For optimal control of musculoskeletal systems, a direct collocation method was developed for implicitly formulated models. The method was applied to predict gait with a prosthetic foot and ankle. Solutions were obtained in well under one hour of computation time and demonstrated how patients may adapt their gait to compensate for limitations of a specific prosthetic limb design. The optimal control method was also applied to a state estimation problem in sports biomechanics, where forces during skiing were estimated from noisy and incomplete kinematic data. Using a full musculoskeletal dynamics model for state estimation had the additional advantage that forward dynamic simulations, could be done with the same implicitly formulated model to simulate injuries and perturbation responses. While these methods are powerful and allow solution of previously intractable problems, there are still considerable numerical challenges, especially related to the convergence of gradient-based solvers. PMID:22102983
A Method on Dynamic Path Planning for Robotic Manipulator Autonomous Obstacle Avoidance Based on an Improved RRT Algorithm.

PubMed

Wei, Kun; Ren, Bingyin

2018-02-13

In a future intelligent factory, a robotic manipulator must work efficiently and safely in a Human-Robot collaborative and dynamic unstructured environment. Autonomous path planning is the most important issue which must be resolved first in the process of improving robotic manipulator intelligence. Among the path-planning methods, the Rapidly Exploring Random Tree (RRT) algorithm based on random sampling has been widely applied in dynamic path planning for a high-dimensional robotic manipulator, especially in a complex environment because of its probability completeness, perfect expansion, and fast exploring speed over other planning methods. However, the existing RRT algorithm has a limitation in path planning for a robotic manipulator in a dynamic unstructured environment. Therefore, an autonomous obstacle avoidance dynamic path-planning method for a robotic manipulator based on an improved RRT algorithm, called Smoothly RRT (S-RRT), is proposed. This method that targets a directional node extends and can increase the sampling speed and efficiency of RRT dramatically. A path optimization strategy based on the maximum curvature constraint is presented to generate a smooth and curved continuous executable path for a robotic manipulator. Finally, the correctness, effectiveness, and practicability of the proposed method are demonstrated and validated via a MATLAB static simulation and a Robot Operating System (ROS) dynamic simulation environment as well as a real autonomous obstacle avoidance experiment in a dynamic unstructured environment for a robotic manipulator. The proposed method not only provides great practical engineering significance for a robotic manipulator's obstacle avoidance in an intelligent factory, but also theoretical reference value for other type of robots' path planning.
The Dynamic Photometric Stereo Method Using a Multi-Tap CMOS Image Sensor †

PubMed Central

Yoda, Takuya; Nagahara, Hajime; Taniguchi, Rin-ichiro; Kagawa, Keiichiro; Yasutomi, Keita; Kawahito, Shoji

2018-01-01

The photometric stereo method enables estimation of surface normals from images that have been captured using different but known lighting directions. The classical photometric stereo method requires at least three images to determine the normals in a given scene. However, this method cannot be applied to dynamic scenes because it is assumed that the scene remains static while the required images are captured. In this work, we present a dynamic photometric stereo method for estimation of the surface normals in a dynamic scene. We use a multi-tap complementary metal-oxide-semiconductor (CMOS) image sensor to capture the input images required for the proposed photometric stereo method. This image sensor can divide the electrons from the photodiode from a single pixel into the different taps of the exposures and can thus capture multiple images under different lighting conditions with almost identical timing. We implemented a camera lighting system and created a software application to enable estimation of the normal map in real time. We also evaluated the accuracy of the estimated surface normals and demonstrated that our proposed method can estimate the surface normals of dynamic scenes. PMID:29510599
A novel energy conversion based method for velocity correction in molecular dynamics simulations

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

Jin, Hanhui; Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027; Liu, Ningning

2017-05-01

Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, themore » difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.« less
Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

NASA Astrophysics Data System (ADS)

Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L.

2018-02-01

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.

Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics.

PubMed

Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L

2018-02-07

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.
Satellite and Model Analysis of the Atmospheric Moisture Budget in High Latitudes: High Resolution Precipitation Over Greenland Studied from Dynamic Method

NASA Technical Reports Server (NTRS)

Bromwich, David H.; Chen, Qiu-shi

2002-01-01

Observations of precipitation over Greenland are limited. Direct precipitation measurements for the whole ice sheet are impractical, and those in the coastal region have substantial uncertainty but may be correctable with some effort. However, the analyzed wind, geopotential height and moisture fields are available for recent years, and the precipitation is retrievable from these fields by a dynamic method. Based on recent Greenland precipitation from dynamic studies, several deficiencies in the precipitation spatial distributions from these dynamic methods were evaluated by Bromwich et al.
Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method

DTIC Science & Technology

2011-12-01

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

DOE PAGES

Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; ...

2015-04-08

The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can accessmore » a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.« less
A complex systems analysis of stick-slip dynamics of a laboratory fault

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

Walker, David M.; Tordesillas, Antoinette, E-mail: atordesi@unimelb.edu.au; Small, Michael

2014-03-15

We study the stick-slip behavior of a granular bed of photoelastic disks sheared by a rough slider pulled along the surface. Time series of a proxy for granular friction are examined using complex systems methods to characterize the observed stick-slip dynamics of this laboratory fault. Nonlinear surrogate time series methods show that the stick-slip behavior appears more complex than a periodic dynamics description. Phase space embedding methods show that the dynamics can be locally captured within a four to six dimensional subspace. These slider time series also provide an experimental test for recent complex network methods. Phase space networks, constructedmore » by connecting nearby phase space points, proved useful in capturing the key features of the dynamics. In particular, network communities could be associated to slip events and the ranking of small network subgraphs exhibited a heretofore unreported ordering.« less
Blurred Star Image Processing for Star Sensors under Dynamic Conditions

PubMed Central

Zhang, Weina; Quan, Wei; Guo, Lei

2012-01-01

The precision of star point location is significant to identify the star map and to acquire the aircraft attitude for star sensors. Under dynamic conditions, star images are not only corrupted by various noises, but also blurred due to the angular rate of the star sensor. According to different angular rates under dynamic conditions, a novel method is proposed in this article, which includes a denoising method based on adaptive wavelet threshold and a restoration method based on the large angular rate. The adaptive threshold is adopted for denoising the star image when the angular rate is in the dynamic range. Then, the mathematical model of motion blur is deduced so as to restore the blurred star map due to large angular rate. Simulation results validate the effectiveness of the proposed method, which is suitable for blurred star image processing and practical for attitude determination of satellites under dynamic conditions. PMID:22778666
Simulation and Experimental Investigation of Structural Dynamic Frequency Characteristics Control

PubMed Central

Zhang, Xingwu; Chen, Xuefeng; You, Shangqin; He, Zhengjia; Li, Bing

2012-01-01

In general, mechanical equipment such as cars, airplanes, and machine tools all operate with constant frequency characteristics. These constant working characteristics should be controlled if the dynamic performance of the equipment demands improvement or the dynamic characteristics is intended to change with different working conditions. Active control is a stable and beneficial method for this, but current active control methods mainly focus on vibration control for reducing the vibration amplitudes in the time domain or frequency domain. In this paper, a new method of dynamic frequency characteristics active control (DFCAC) is presented for a flat plate, which can not only accomplish vibration control but also arbitrarily change the dynamic characteristics of the equipment. The proposed DFCAC algorithm is based on a neural network including two parts of the identification implement and the controller. The effectiveness of the DFCAC method is verified by several simulation and experiments, which provide desirable results. PMID:22666072
Simulation and experimental investigation of structural dynamic frequency characteristics control.

PubMed

Zhang, Xingwu; Chen, Xuefeng; You, Shangqin; He, Zhengjia; Li, Bing

2012-01-01

In general, mechanical equipment such as cars, airplanes, and machine tools all operate with constant frequency characteristics. These constant working characteristics should be controlled if the dynamic performance of the equipment demands improvement or the dynamic characteristics is intended to change with different working conditions. Active control is a stable and beneficial method for this, but current active control methods mainly focus on vibration control for reducing the vibration amplitudes in the time domain or frequency domain. In this paper, a new method of dynamic frequency characteristics active control (DFCAC) is presented for a flat plate, which can not only accomplish vibration control but also arbitrarily change the dynamic characteristics of the equipment. The proposed DFCAC algorithm is based on a neural network including two parts of the identification implement and the controller. The effectiveness of the DFCAC method is verified by several simulation and experiments, which provide desirable results.
A COMPUTATIONALLY EFFICIENT HYBRID APPROACH FOR DYNAMIC GAS/AEROSOL TRANSFER IN AIR QUALITY MODELS. (R826371C005)

EPA Science Inventory

Dynamic mass transfer methods have been developed to better describe the interaction of the aerosol population with semi-volatile species such as nitrate, ammonia, and chloride. Unfortunately, these dynamic methods are computationally expensive. Assumptions are often made to r...
The past and future of modeling forest dynamics: from growth and yield curves to forest landscape models

Treesearch

Stephen R. Shifley; Hong S. He; Heike Lischke; Wen J. Wang; Wenchi Jin; Eric J. Gustafson; Jonathan R. Thompson; Frank R. Thompson; William D. Dijak; Jian Yang

2017-01-01

Context. Quantitative models of forest dynamics have followed a progression toward methods with increased detail, complexity, and spatial extent. Objectives. We highlight milestones in the development of forest dynamics models and identify future research and application opportunities. Methods. We reviewed...
Dynamic Architecture. New Style Forming Aspects

NASA Astrophysics Data System (ADS)

Belyaeva, T. V.

2017-11-01

The article deals with the methods of buildings and structures transformation in the light of modern solutions in dynamic architecture. The mechanism for the formation of a modern object is proposed. Such design methods are becoming rather relevant in view of today’s trends while the priority of dynamic architecture directions keeps increasing.
Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

NASA Astrophysics Data System (ADS)

Neville, Simon P.; Averbukh, Vitali; Ruberti, Marco; Yun, Renjie; Patchkovskii, Serguei; Chergui, Majed; Stolow, Albert; Schuurman, Michael S.

2016-10-01

We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and accurate L 2 method for the calculation of excited state valence photoionization cross-sections based on the application of Stieltjes imaging to the Lanczos pseudo-spectrum of the algebraic diagrammatic construction (ADC) representation of the electronic Hamiltonian. In this paper, we report an extension of this method to the calculation of excited state core photoionization cross-sections. We demonstrate that, at the ADC(2)x level of theory, ground state X-ray absorption spectra may be accurately reproduced, validating the method. Significantly, the calculated X-ray absorption spectra of the excited states are found to be sensitive to both geometric distortions (structural dynamics) and the electronic character (electronic dynamics) of the initial state, suggesting that core excitation spectroscopies will be useful probes of excited state non-adiabatic dynamics. We anticipate that the method presented here can be combined with ab initio molecular dynamics calculations to simulate the time-resolved X-ray spectroscopy of excited state molecular wavepacket dynamics.
Dynamic Obstacle Avoidance for Unmanned Underwater Vehicles Based on an Improved Velocity Obstacle Method

PubMed Central

Zhang, Wei; Wei, Shilin; Teng, Yanbin; Zhang, Jianku; Wang, Xiufang; Yan, Zheping

2017-01-01

In view of a dynamic obstacle environment with motion uncertainty, we present a dynamic collision avoidance method based on the collision risk assessment and improved velocity obstacle method. First, through the fusion optimization of forward-looking sonar data, the redundancy of the data is reduced and the position, size and velocity information of the obstacles are obtained, which can provide an accurate decision-making basis for next-step collision avoidance. Second, according to minimum meeting time and the minimum distance between the obstacle and unmanned underwater vehicle (UUV), this paper establishes the collision risk assessment model, and screens key obstacles to avoid collision. Finally, the optimization objective function is established based on the improved velocity obstacle method, and a UUV motion characteristic is used to calculate the reachable velocity sets. The optimal collision speed of UUV is searched in velocity space. The corresponding heading and speed commands are calculated, and outputted to the motion control module. The above is the complete dynamic obstacle avoidance process. The simulation results show that the proposed method can obtain a better collision avoidance effect in the dynamic environment, and has good adaptability to the unknown dynamic environment. PMID:29186878
Quantification of myocardial blood flow using dynamic 320-row multi-detector CT as compared with ¹⁵O-H₂O PET.

PubMed

Kikuchi, Yasuka; Oyama-Manabe, Noriko; Naya, Masanao; Manabe, Osamu; Tomiyama, Yuuki; Sasaki, Tsukasa; Katoh, Chietsugu; Kudo, Kohsuke; Tamaki, Nagara; Shirato, Hiroki

2014-07-01

This study introduces a method to calculate myocardium blood flow (MBF) and coronary flow reserve (CFR) using the relatively low-dose dynamic 320-row multi-detector computed tomography (MDCT), validates the method against (15)O-H₂O positron-emission tomography (PET) and assesses the CFRs of coronary artery disease (CAD) patients. Thirty-two subjects underwent both dynamic CT perfusion (CTP) and PET perfusion imaging at rest and during pharmacological stress. In 12 normal subjects (pilot group), the calculation method for MBF and CFR was established. In the other 13 normal subjects (validation group), MBF and CFR obtained by dynamic CTP and PET were compared. Finally, the CFRs obtained by dynamic CTP and PET were compared between the validation group and CAD patients (n = 7). Correlation between MBF of MDCT and PET was strong (r = 0.95, P < 0.0001). CFR showed good correlation between dynamic CTP and PET (r = 0.67, P = 0.0126). CFRCT in the CAD group (2.3 ± 0.8) was significantly lower than that in the validation group (5.2 ± 1.8) (P = 0.0011). We established a method for measuring MBF and CFR with the relatively low-dose dynamic MDCT. Lower CFR was well demonstrated in CAD patients by dynamic CTP. • MBF and CFR can be calculated using dynamic CTP with 320-row MDCT. • MBF and CFR showed good correlation between dynamic CTP and PET. • Lower CFR was well demonstrated in CAD patients by dynamic CTP.
A new 2D segmentation method based on dynamic programming applied to computer aided detection in mammography.

PubMed

Timp, Sheila; Karssemeijer, Nico

2004-05-01

Mass segmentation plays a crucial role in computer-aided diagnosis (CAD) systems for classification of suspicious regions as normal, benign, or malignant. In this article we present a robust and automated segmentation technique--based on dynamic programming--to segment mass lesions from surrounding tissue. In addition, we propose an efficient algorithm to guarantee resulting contours to be closed. The segmentation method based on dynamic programming was quantitatively compared with two other automated segmentation methods (region growing and the discrete contour model) on a dataset of 1210 masses. For each mass an overlap criterion was calculated to determine the similarity with manual segmentation. The mean overlap percentage for dynamic programming was 0.69, for the other two methods 0.60 and 0.59, respectively. The difference in overlap percentage was statistically significant. To study the influence of the segmentation method on the performance of a CAD system two additional experiments were carried out. The first experiment studied the detection performance of the CAD system for the different segmentation methods. Free-response receiver operating characteristics analysis showed that the detection performance was nearly identical for the three segmentation methods. In the second experiment the ability of the classifier to discriminate between malignant and benign lesions was studied. For region based evaluation the area Az under the receiver operating characteristics curve was 0.74 for dynamic programming, 0.72 for the discrete contour model, and 0.67 for region growing. The difference in Az values obtained by the dynamic programming method and region growing was statistically significant. The differences between other methods were not significant.
Computational Methods for Dynamic Stability and Control Derivatives

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Spence, Angela M.; Murphy, Patrick C.

2003-01-01

Force and moment measurements from an F-16XL during forced pitch oscillation tests result in dynamic stability derivatives, which are measured in combinations. Initial computational simulations of the motions and combined derivatives are attempted via a low-order, time-dependent panel method computational fluid dynamics code. The code dynamics are shown to be highly questionable for this application and the chosen configuration. However, three methods to computationally separate such combined dynamic stability derivatives are proposed. One of the separation techniques is demonstrated on the measured forced pitch oscillation data. Extensions of the separation techniques to yawing and rolling motions are discussed. In addition, the possibility of considering the angles of attack and sideslip state vector elements as distributed quantities, rather than point quantities, is introduced.
Computational Methods for Dynamic Stability and Control Derivatives

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Spence, Angela M.; Murphy, Patrick C.

2004-01-01

Force and moment measurements from an F-16XL during forced pitch oscillation tests result in dynamic stability derivatives, which are measured in combinations. Initial computational simulations of the motions and combined derivatives are attempted via a low-order, time-dependent panel method computational fluid dynamics code. The code dynamics are shown to be highly questionable for this application and the chosen configuration. However, three methods to computationally separate such combined dynamic stability derivatives are proposed. One of the separation techniques is demonstrated on the measured forced pitch oscillation data. Extensions of the separation techniques to yawing and rolling motions are discussed. In addition, the possibility of considering the angles of attack and sideslip state vector elements as distributed quantities, rather than point quantities, is introduced.
Wavelet and adaptive methods for time dependent problems and applications in aerosol dynamics

NASA Astrophysics Data System (ADS)

Guo, Qiang

Time dependent partial differential equations (PDEs) are widely used as mathematical models of environmental problems. Aerosols are now clearly identified as an important factor in many environmental aspects of climate and radiative forcing processes, as well as in the health effects of air quality. The mathematical models for the aerosol dynamics with respect to size distribution are nonlinear partial differential and integral equations, which describe processes of condensation, coagulation and deposition. Simulating the general aerosol dynamic equations on time, particle size and space exhibits serious difficulties because the size dimension ranges from a few nanometer to several micrometer while the spatial dimension is usually described with kilometers. Therefore, it is an important and challenging task to develop efficient techniques for solving time dependent dynamic equations. In this thesis, we develop and analyze efficient wavelet and adaptive methods for the time dependent dynamic equations on particle size and further apply them to the spatial aerosol dynamic systems. Wavelet Galerkin method is proposed to solve the aerosol dynamic equations on time and particle size due to the fact that aerosol distribution changes strongly along size direction and the wavelet technique can solve it very efficiently. Daubechies' wavelets are considered in the study due to the fact that they possess useful properties like orthogonality, compact support, exact representation of polynomials to a certain degree. Another problem encountered in the solution of the aerosol dynamic equations results from the hyperbolic form due to the condensation growth term. We propose a new characteristic-based fully adaptive multiresolution numerical scheme for solving the aerosol dynamic equation, which combines the attractive advantages of adaptive multiresolution technique and the characteristics method. On the aspect of theoretical analysis, the global existence and uniqueness of solutions of continuous time wavelet numerical methods for the nonlinear aerosol dynamics are proved by using Schauder's fixed point theorem and the variational technique. Optimal error estimates are derived for both continuous and discrete time wavelet Galerkin schemes. We further derive reliable and efficient a posteriori error estimate which is based on stable multiresolution wavelet bases and an adaptive space-time algorithm for efficient solution of linear parabolic differential equations. The adaptive space refinement strategies based on the locality of corresponding multiresolution processes are proved to converge. At last, we develop efficient numerical methods by combining the wavelet methods proposed in previous parts and the splitting technique to solve the spatial aerosol dynamic equations. Wavelet methods along the particle size direction and the upstream finite difference method along the spatial direction are alternately used in each time interval. Numerical experiments are taken to show the effectiveness of our developed methods.
Dynamic Restarting Schemes for Eigenvalue Problems

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

Wu, Kesheng; Simon, Horst D.

1999-03-10

In studies of restarted Davidson method, a dynamic thick-restart scheme was found to be excellent in improving the overall effectiveness of the eigen value method. This paper extends the study of the dynamic thick-restart scheme to the Lanczos method for symmetric eigen value problems and systematically explore a range of heuristics and strategies. We conduct a series of numerical tests to determine their relative strength and weakness on a class of electronic structure calculation problems.
Degradation of learned skills: Effectiveness of practice methods on visual approach and landing skill retention

NASA Technical Reports Server (NTRS)

Sitterley, T. E.; Zaitzeff, L. P.; Berge, W. A.

1972-01-01

Flight control and procedural task skill degradation, and the effectiveness of retraining methods were evaluated for a simulated space vehicle approach and landing under instrument and visual flight conditions. Fifteen experienced pilots were trained and then tested after 4 months either without the benefits of practice or with static rehearsal, dynamic rehearsal or with dynamic warmup practice. Performance on both the flight control and procedure tasks degraded significantly after 4 months. The rehearsal methods effectively countered procedure task skill degradation, while dynamic rehearsal or a combination of static rehearsal and dynamic warmup practice was required for the flight control tasks. The quality of the retraining methods appeared to be primarily dependent on the efficiency of visual cue reinforcement.

GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

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

Spellings, Matthew; Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109; Marson, Ryan L.

Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks–Chandler–Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method ismore » a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.« less
Joint estimation of subject motion and tracer kinetic parameters of dynamic PET data in an EM framework

NASA Astrophysics Data System (ADS)

Jiao, Jieqing; Salinas, Cristian A.; Searle, Graham E.; Gunn, Roger N.; Schnabel, Julia A.

2012-02-01

Dynamic Positron Emission Tomography is a powerful tool for quantitative imaging of in vivo biological processes. The long scan durations necessitate motion correction, to maintain the validity of the dynamic measurements, which can be particularly challenging due to the low signal-to-noise ratio (SNR) and spatial resolution, as well as the complex tracer behaviour in the dynamic PET data. In this paper we develop a novel automated expectation-maximisation image registration framework that incorporates temporal tracer kinetic information to correct for inter-frame subject motion during dynamic PET scans. We employ the Zubal human brain phantom to simulate dynamic PET data using SORTEO (a Monte Carlo-based simulator), in order to validate the proposed method for its ability to recover imposed rigid motion. We have conducted a range of simulations using different noise levels, and corrupted the data with a range of rigid motion artefacts. The performance of our motion correction method is compared with pairwise registration using normalised mutual information as a voxel similarity measure (an approach conventionally used to correct for dynamic PET inter-frame motion based solely on intensity information). To quantify registration accuracy, we calculate the target registration error across the images. The results show that our new dynamic image registration method based on tracer kinetics yields better realignment of the simulated datasets, halving the target registration error when compared to the conventional method at small motion levels, as well as yielding smaller residuals in translation and rotation parameters. We also show that our new method is less affected by the low signal in the first few frames, which the conventional method based on normalised mutual information fails to realign.
A parameters optimization method for planar joint clearance model and its application for dynamics simulation of reciprocating compressor

NASA Astrophysics Data System (ADS)

Hai-yang, Zhao; Min-qiang, Xu; Jin-dong, Wang; Yong-bo, Li

2015-05-01

In order to improve the accuracy of dynamics response simulation for mechanism with joint clearance, a parameter optimization method for planar joint clearance contact force model was presented in this paper, and the optimized parameters were applied to the dynamics response simulation for mechanism with oversized joint clearance fault. By studying the effect of increased clearance on the parameters of joint clearance contact force model, the relation of model parameters between different clearances was concluded. Then the dynamic equation of a two-stage reciprocating compressor with four joint clearances was developed using Lagrange method, and a multi-body dynamic model built in ADAMS software was used to solve this equation. To obtain a simulated dynamic response much closer to that of experimental tests, the parameters of joint clearance model, instead of using the designed values, were optimized by genetic algorithms approach. Finally, the optimized parameters were applied to simulate the dynamics response of model with oversized joint clearance fault according to the concluded parameter relation. The dynamics response of experimental test verified the effectiveness of this application.
Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent.

PubMed

Doshi, Urmi; Hamelberg, Donald

2014-04-03

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

NASA Astrophysics Data System (ADS)

Malik, Nishant; Marwan, Norbert; Zou, Yong; Mucha, Peter J.; Kurths, Jürgen

2014-06-01

A method to identify distinct dynamical regimes and transitions between those regimes in a short univariate time series was recently introduced [N. Malik et al., Europhys. Lett. 97, 40009 (2012), 10.1209/0295-5075/97/40009], employing the computation of fluctuations in a measure of nonlinear similarity based on local recurrence properties. In this work, we describe the details of the analytical relationships between this newly introduced measure and the well-known concepts of attractor dimensions and Lyapunov exponents. We show that the new measure has linear dependence on the effective dimension of the attractor and it measures the variations in the sum of the Lyapunov spectrum. To illustrate the practical usefulness of the method, we identify various types of dynamical transitions in different nonlinear models. We present testbed examples for the new method's robustness against noise and missing values in the time series. We also use this method to analyze time series of social dynamics, specifically an analysis of the US crime record time series from 1975 to 1993. Using this method, we find that dynamical complexity in robberies was influenced by the unemployment rate until the late 1980s. We have also observed a dynamical transition in homicide and robbery rates in the late 1980s and early 1990s, leading to increase in the dynamical complexity of these rates.
Ion-ion dynamic structure factor of warm dense mixtures

DOE PAGES

Gill, N. M.; Heinonen, R. A.; Starrett, C. E.; ...

2015-06-25

In this study, the ion-ion dynamic structure factor of warm dense matter is determined using the recently developed pseudoatom molecular dynamics method [Starrett et al., Phys. Rev. E 91, 013104 (2015)]. The method uses density functional theory to determine ion-ion pair interaction potentials that have no free parameters. These potentials are used in classical molecular dynamics simulations. This constitutes a computationally efficient and realistic model of dense plasmas. Comparison with recently published simulations of the ion-ion dynamic structure factor and sound speed of warm dense aluminum finds good to reasonable agreement. Using this method, we make predictions of the ion-ionmore » dynamical structure factor and sound speed of a warm dense mixture—equimolar carbon-hydrogen. This material is commonly used as an ablator in inertial confinement fusion capsules, and our results are amenable to direct experimental measurement.« less
How can you capture cultural dynamics?

PubMed Central

Kashima, Yoshihisa

2014-01-01

Cross-cultural comparison is a critical method by which we can examine the interaction between culture and psychological processes. However, comparative methods tend to overlook cultural dynamics – the formation, maintenance, and transformation of cultures over time. The present article gives a brief overview of four different types of research designs that have been used to examine cultural dynamics in the literature: (1) cross-temporal methods that trace medium- to long-term changes in a culture; (2) cross-generational methods that explore medium-term implications of cultural transmission; (3) experimental simulation methods that investigate micro-level mechanisms of cultural dynamics; and (4) formal models and computer simulation methods often used to investigate long-term and macro-level implications of micro-level mechanisms. These methods differ in terms of level of analysis for which they are designed (micro vs. macro-level), scale of time for which they are typically used (short-, medium-, or long-term), and direction of inference (deductive vs. empirical method) that they imply. The paper describes examples of these methods, discuss their strengths and weaknesses, and point to their complementarity in inquiries about cultural change. Because cultural dynamics research is about meaning over time, issues deriving from interpretation of meaning and temporal distance between researchers and objects of inquiry can pose threats to the validity of the research and its findings. The methodological question about hermeneutic circle is recalled and further inquiries are encouraged. PMID:25309476
[Brownian dynamics simulations of protein-protein interactions in photosynthetic electron transport chain].

PubMed

Khruschev, S S; Abaturova, A M; Diakonova, A N; Fedorov, V A; Ustinin, D M; Kovalenko, I B; Riznichenko, G Yu; Rubin, A B

2015-01-01

The application of Brownian dynamics for simulation of transient protein-protein interactions is reviewed. The review focuses on theoretical basics of Brownian dynamics method, its particular implementations, advantages and drawbacks of the method. The outlook for future development of Brownian dynamics-based simulation techniques is discussed. Special attention is given to analysis of Brownian dynamics trajectories. The second part of the review is dedicated to the role of Brownian dynamics simulations in studying photosynthetic electron transport. Interactions of mobile electron carriers (plastocyanin, cytochrome c6, and ferredoxin) with their reaction partners (cytochrome b6f complex, photosystem I, ferredoxin:NADP-reductase, and hydrogenase) are considered.
Verification of experimental dynamic strength methods with atomistic ramp-release simulations

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

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

DOE PAGES

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

2018-05-04

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

NASA Technical Reports Server (NTRS)

Shen, Lawrence

2011-01-01

A random-force method has been developed to predict dynamic loads produced by rocket-engine random vibrations for new rocket-engine designs. The method develops random forces at multiple excitation points based on random vibration environments scaled from accelerometer data obtained during hot-fire tests of existing rocket engines. This random-force method applies random forces to the model and creates expected dynamic response in a manner that simulates the way the operating engine applies self-generated random vibration forces (random pressure acting on an area) with the resulting responses that we measure with accelerometers. This innovation includes the methodology (implementation sequence), the computer code, two methods to generate the random-force vibration spectra, and two methods to reduce some of the inherent conservatism in the dynamic loads. This methodology would be implemented to generate the random-force spectra at excitation nodes without requiring the use of artificial boundary conditions in a finite element model. More accurate random dynamic loads than those predicted by current industry methods can then be generated using the random force spectra. The scaling method used to develop the initial power spectral density (PSD) environments for deriving the random forces for the rocket engine case is based on the Barrett Criteria developed at Marshall Space Flight Center in 1963. This invention approach can be applied in the aerospace, automotive, and other industries to obtain reliable dynamic loads and responses from a finite element model for any structure subject to multipoint random vibration excitations.
Mass Conservation of the Unified Continuous and Discontinuous Element-Based Galerkin Methods on Dynamically Adaptive Grids with Application to Atmospheric Simulations

DTIC Science & Technology

2015-09-01

Discontinuous Element-Based Galerkin Methods on Dynamically Adaptive Grids with Application to Atmospheric Simulations 5a. CONTRACT NUMBER 5b. GRANT NUMBER...Discontinuous Element-Based Galerkin Methods on Dynamically Adaptive Grids with Application to Atmospheric Simulations. Michal A. Koperaa,∗, Francis X...mass conservation, as it is an important feature for many atmospheric applications . We believe this is a good metric because, for smooth solutions
Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

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

Hardy, David J., E-mail: dhardy@illinois.edu; Schulten, Klaus; Wolff, Matthew A.

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation methodmore » (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle–mesh Ewald method falls short.« less
Comparisons of Four Methods for Estimating a Dynamic Factor Model

ERIC Educational Resources Information Center

Zhang, Zhiyong; Hamaker, Ellen L.; Nesselroade, John R.

2008-01-01

Four methods for estimating a dynamic factor model, the direct autoregressive factor score (DAFS) model, are evaluated and compared. The first method estimates the DAFS model using a Kalman filter algorithm based on its state space model representation. The second one employs the maximum likelihood estimation method based on the construction of a…
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

2016-04-01

We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.
Efficient Radiative Transfer for Dynamically Evolving Stratified Atmospheres

NASA Astrophysics Data System (ADS)

Judge, Philip G.

2017-12-01

We present a fast multi-level and multi-atom non-local thermodynamic equilibrium radiative transfer method for dynamically evolving stratified atmospheres, such as the solar atmosphere. The preconditioning method of Rybicki & Hummer (RH92) is adopted. But, pressed for the need of speed and stability, a “second-order escape probability” scheme is implemented within the framework of the RH92 method, in which frequency- and angle-integrals are carried out analytically. While minimizing the computational work needed, this comes at the expense of numerical accuracy. The iteration scheme is local, the formal solutions for the intensities are the only non-local component. At present the methods have been coded for vertical transport, applicable to atmospheres that are highly stratified. The probabilistic method seems adequately fast, stable, and sufficiently accurate for exploring dynamical interactions between the evolving MHD atmosphere and radiation using current computer hardware. Current 2D and 3D dynamics codes do not include this interaction as consistently as the current method does. The solutions generated may ultimately serve as initial conditions for dynamical calculations including full 3D radiative transfer. The National Center for Atmospheric Research is sponsored by the National Science Foundation.
MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

NASA Astrophysics Data System (ADS)

Richings, Gareth W.; Habershon, Scott

2018-04-01

We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly simulations (using both standard grid-based methods and multi-configuration time-dependent Hartree) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine.
Dynamical Symmetry Breaking in Models of Spinor Fields with Quartic Interactions in (1+1) Dimensions

NASA Astrophysics Data System (ADS)

Wang, Rhung-tai; Ni, Guang-jiong

1982-07-01

A nonperturbative method, namely, variational method together with canonical transformations, is developed to study dynamical symmetry breaking. This method has been applied in the models of two dimensional massless fermion fields with quartic interactions. The results imply that the mechanism of dynamical symmetry breaking bears some analogy to the phenomenon of superconductivity. The new vacuum \\mid \\tilde{0}> is just a relativistic BCS groundstate, In this vacuum \\mid ^≈0>, we can observe a quasi-particle with mass "MF" Furthermore, correlative vacuum \\mid ^≈0> exists and the mesons emerge with masses "O" and "2MF". It is also shown that dynamical symmetry breaking always occurs in the models with infrared slavery and asymptotic freedom, while it is meaningless to discuss dynamical symmetry breaking in infrared stable theory.
Spectrum of Lyapunov exponents of non-smooth dynamical systems of integrate-and-fire type.

PubMed

Zhou, Douglas; Sun, Yi; Rangan, Aaditya V; Cai, David

2010-04-01

We discuss how to characterize long-time dynamics of non-smooth dynamical systems, such as integrate-and-fire (I&F) like neuronal network, using Lyapunov exponents and present a stable numerical method for the accurate evaluation of the spectrum of Lyapunov exponents for this large class of dynamics. These dynamics contain (i) jump conditions as in the firing-reset dynamics and (ii) degeneracy such as in the refractory period in which voltage-like variables of the network collapse to a single constant value. Using the networks of linear I&F neurons, exponential I&F neurons, and I&F neurons with adaptive threshold, we illustrate our method and discuss the rich dynamics of these networks.

Estimating Cyanobacteria Community Dynamics and its Relationship with Environmental Factors

PubMed Central

Luo, Wenhuai; Chen, Huirong; Lei, Anping; Lu, Jun; Hu, Zhangli

2014-01-01

The cyanobacteria community dynamics in two eutrophic freshwater bodies (Tiegang Reservoir and Shiyan Reservoir) was studied with both a traditional microscopic counting method and a PCR-DGGE genotyping method. Results showed that cyanobacterium Phormidium tenue was the predominant species; twenty-six cyanobacteria species were identified in water samples collected from the two reservoirs, among which fourteen were identified with the morphological method and sixteen with the PCR-DGGE method. The cyanobacteria community composition analysis showed a seasonal fluctuation from July to December. The cyanobacteria population peaked in August in both reservoirs, with cell abundances of 3.78 × 108 cells L-1 and 1.92 × 108 cells L-1 in the Tiegang and Shiyan reservoirs, respectively. Canonical Correspondence Analysis (CCA) was applied to further investigate the correlation between cyanobacteria community dynamics and environmental factors. The result indicated that the cyanobacteria community dynamics was mostly correlated with pH, temperature and total nitrogen. This study demonstrated that data obtained from PCR-DGGE combined with a traditional morphological method could reflect cyanobacteria community dynamics and its correlation with environmental factors in eutrophic freshwater bodies. PMID:24448632
Generalized Gaussian wave packet dynamics: Integrable and chaotic systems.

PubMed

Pal, Harinder; Vyas, Manan; Tomsovic, Steven

2016-01-01

The ultimate semiclassical wave packet propagation technique is a complex, time-dependent Wentzel-Kramers-Brillouin method known as generalized Gaussian wave packet dynamics (GGWPD). It requires overcoming many technical difficulties in order to be carried out fully in practice. In its place roughly twenty years ago, linearized wave packet dynamics was generalized to methods that include sets of off-center, real trajectories for both classically integrable and chaotic dynamical systems that completely capture the dynamical transport. The connections between those methods and GGWPD are developed in a way that enables a far more practical implementation of GGWPD. The generally complex saddle-point trajectories at its foundation are found using a multidimensional Newton-Raphson root search method that begins with the set of off-center, real trajectories. This is possible because there is a one-to-one correspondence. The neighboring trajectories associated with each off-center, real trajectory form a path that crosses a unique saddle; there are exceptions that are straightforward to identify. The method is applied to the kicked rotor to demonstrate the accuracy improvement as a function of ℏ that comes with using the saddle-point trajectories.
Star tracking method based on multiexposure imaging for intensified star trackers.

PubMed

Yu, Wenbo; Jiang, Jie; Zhang, Guangjun

2017-07-20

The requirements for the dynamic performance of star trackers are rapidly increasing with the development of space exploration technologies. However, insufficient knowledge of the angular acceleration has largely decreased the performance of the existing star tracking methods, and star trackers may even fail to track under highly dynamic conditions. This study proposes a star tracking method based on multiexposure imaging for intensified star trackers. The accurate estimation model of the complete motion parameters, including the angular velocity and angular acceleration, is established according to the working characteristic of multiexposure imaging. The estimation of the complete motion parameters is utilized to generate the predictive star image accurately. Therefore, the correct matching and tracking between stars in the real and predictive star images can be reliably accomplished under highly dynamic conditions. Simulations with specific dynamic conditions are conducted to verify the feasibility and effectiveness of the proposed method. Experiments with real starry night sky observation are also conducted for further verification. Simulations and experiments demonstrate that the proposed method is effective and shows excellent performance under highly dynamic conditions.
ISCFD Nagoya 1989 - International Symposium on Computational Fluid Dynamics, 3rd, Nagoya, Japan, Aug. 28-31, 1989, Technical Papers

NASA Astrophysics Data System (ADS)

Recent advances in computational fluid dynamics are discussed in reviews and reports. Topics addressed include large-scale LESs for turbulent pipe and channel flows, numerical solutions of the Euler and Navier-Stokes equations on parallel computers, multigrid methods for steady high-Reynolds-number flow past sudden expansions, finite-volume methods on unstructured grids, supersonic wake flow on a blunt body, a grid-characteristic method for multidimensional gas dynamics, and CIC numerical simulation of a wave boundary layer. Consideration is given to vortex simulations of confined two-dimensional jets, supersonic viscous shear layers, spectral methods for compressible flows, shock-wave refraction at air/water interfaces, oscillatory flow in a two-dimensional collapsible channel, the growth of randomness in a spatially developing wake, and an efficient simplex algorithm for the finite-difference and dynamic linear-programming method in optimal potential control.
Cerebrospinal fluid dynamics study in communicating hydrocephalus.

PubMed

Ramesh, Vengalathur Ganesan; Narasimhan, Vidhya; Balasubramanian, Chandramouli

2017-01-01

Communicating hydrocephalus often poses a challenge in diagnosis and management decisions. The objective of this study is to measure the opening pressure (P o ), pressure volume index (PVI), and cerebrospinal fluid outflow resistance (R out ), in patients with communicating hydrocephalus using bolus lumbar injection method and to evaluate its diagnostic and prognostic value. The study was conducted in 50 patients with communicating hydrocephalus, including normal pressure hydrocephalus (NPH) (19), post-meningitic hydrocephalus (23) and post-traumatic hydrocephalus (8). An improvised bolus lumbar injection method [the Madras Institute of Neurology (MIN) method] was used. In the NPH Group, the CSF dynamics studies correlated well with the clinico-radiological classification. The prediction of shunt responsiveness by CSF dynamics studies correlated with good outcome in 87.5%. In the post-meningitic hydrocephalus group, the value of CSF dynamics studies in predicting patients needing shunt was 89.5%. The CSF dynamics studies detected patients who needed shunt earlier than clinical or radiological indications. In the post-traumatic hydrocephalus group, 62.5% of patients improved with the treatment based on CSF dynamics studies. The improvised bolus lumbar injection method (MIN method) is a very simple test with fairly reliable and reproducible results. Study of CSF dynamics is a valuable tool in communicating hydrocephalus for confirmation of diagnosis and predicting shunt responsiveness. This is the first time that the value of CSF dynamics has been studied in patients with post-meningitic hydrocephalus. It was also useful for early selection of cases for shunting and for identifying patients with atrophic ventriculomegaly, thereby avoiding unnecessary shunt.
Differentially Private Histogram Publication For Dynamic Datasets: An Adaptive Sampling Approach

PubMed Central

Li, Haoran; Jiang, Xiaoqian; Xiong, Li; Liu, Jinfei

2016-01-01

Differential privacy has recently become a de facto standard for private statistical data release. Many algorithms have been proposed to generate differentially private histograms or synthetic data. However, most of them focus on “one-time” release of a static dataset and do not adequately address the increasing need of releasing series of dynamic datasets in real time. A straightforward application of existing histogram methods on each snapshot of such dynamic datasets will incur high accumulated error due to the composibility of differential privacy and correlations or overlapping users between the snapshots. In this paper, we address the problem of releasing series of dynamic datasets in real time with differential privacy, using a novel adaptive distance-based sampling approach. Our first method, DSFT, uses a fixed distance threshold and releases a differentially private histogram only when the current snapshot is sufficiently different from the previous one, i.e., with a distance greater than a predefined threshold. Our second method, DSAT, further improves DSFT and uses a dynamic threshold adaptively adjusted by a feedback control mechanism to capture the data dynamics. Extensive experiments on real and synthetic datasets demonstrate that our approach achieves better utility than baseline methods and existing state-of-the-art methods. PMID:26973795
[Research progress on mechanical performance evaluation of artificial intervertebral disc].

PubMed

Li, Rui; Wang, Song; Liao, Zhenhua; Liu, Weiqiang

2018-03-01

The mechanical properties of artificial intervertebral disc (AID) are related to long-term reliability of prosthesis. There are three testing methods involved in the mechanical performance evaluation of AID based on different tools: the testing method using mechanical simulator, in vitro specimen testing method and finite element analysis method. In this study, the testing standard, testing equipment and materials of AID were firstly introduced. Then, the present status of AID static mechanical properties test (static axial compression, static axial compression-shear), dynamic mechanical properties test (dynamic axial compression, dynamic axial compression-shear), creep and stress relaxation test, device pushout test, core pushout test, subsidence test, etc. were focused on. The experimental techniques using in vitro specimen testing method and testing results of available artificial discs were summarized. The experimental methods and research status of finite element analysis were also summarized. Finally, the research trends of AID mechanical performance evaluation were forecasted. The simulator, load, dynamic cycle, motion mode, specimen and test standard would be important research fields in the future.
Dynamic Assessment of Water Quality Based on a Variable Fuzzy Pattern Recognition Model

PubMed Central

Xu, Shiguo; Wang, Tianxiang; Hu, Suduan

2015-01-01

Water quality assessment is an important foundation of water resource protection and is affected by many indicators. The dynamic and fuzzy changes of water quality lead to problems for proper assessment. This paper explores a method which is in accordance with the water quality changes. The proposed method is based on the variable fuzzy pattern recognition (VFPR) model and combines the analytic hierarchy process (AHP) model with the entropy weight (EW) method. The proposed method was applied to dynamically assess the water quality of Biliuhe Reservoir (Dailan, China). The results show that the water quality level is between levels 2 and 3 and worse in August or September, caused by the increasing water temperature and rainfall. Weights and methods are compared and random errors of the values of indicators are analyzed. It is concluded that the proposed method has advantages of dynamism, fuzzification and stability by considering the interval influence of multiple indicators and using the average level characteristic values of four models as results. PMID:25689998
Dynamic assessment of water quality based on a variable fuzzy pattern recognition model.

PubMed

Xu, Shiguo; Wang, Tianxiang; Hu, Suduan

2015-02-16

Water quality assessment is an important foundation of water resource protection and is affected by many indicators. The dynamic and fuzzy changes of water quality lead to problems for proper assessment. This paper explores a method which is in accordance with the water quality changes. The proposed method is based on the variable fuzzy pattern recognition (VFPR) model and combines the analytic hierarchy process (AHP) model with the entropy weight (EW) method. The proposed method was applied to dynamically assess the water quality of Biliuhe Reservoir (Dailan, China). The results show that the water quality level is between levels 2 and 3 and worse in August or September, caused by the increasing water temperature and rainfall. Weights and methods are compared and random errors of the values of indicators are analyzed. It is concluded that the proposed method has advantages of dynamism, fuzzification and stability by considering the interval influence of multiple indicators and using the average level characteristic values of four models as results.
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics

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

Akimov, Alexey V., E-mail: alexvakimov@gmail.com, E-mail: oleg.prezhdo@rochester.edu; Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973; Long, Run

2014-05-21

We present a new semiclassical approach for description of decoherence in electronically non-adiabatic molecular dynamics. The method is formulated on the grounds of the Ehrenfest dynamics and the Meyer-Miller-Thoss-Stock mapping of the time-dependent Schrödinger equation onto a fully classical Hamiltonian representation. We introduce a coherence penalty functional (CPF) that accounts for decoherence effects by randomizing the wavefunction phase and penalizing development of coherences in regions of strong non-adiabatic coupling. The performance of the method is demonstrated with several model and realistic systems. Compared to other semiclassical methods tested, the CPF method eliminates artificial interference and improves agreement with the fullymore » quantum calculations on the models. When applied to study electron transfer dynamics in the nanoscale systems, the method shows an improved accuracy of the predicted time scales. The simplicity and high computational efficiency of the CPF approach make it a perfect practical candidate for applications in realistic systems.« less
Identifying High Academic Potential in Australian Aboriginal Children Using Dynamic Testing

ERIC Educational Resources Information Center

Chaffey, Graham W.; Bailey, Stan B.; Vine, Ken W.

2015-01-01

The primary purpose of this study was to determine the effectiveness of dynamic testing as a method for identifying high academic potential in Australian Aboriginal children. The 79 participating Aboriginal children were drawn from Years 3-5 in rural schools in northern New South Wales. The dynamic testing method used in this study involved a…
Pseudo-color coding method for high-dynamic single-polarization SAR images

NASA Astrophysics Data System (ADS)

Feng, Zicheng; Liu, Xiaolin; Pei, Bingzhi

2018-04-01

A raw synthetic aperture radar (SAR) image usually has a 16-bit or higher bit depth, which cannot be directly visualized on 8-bit displays. In this study, we propose a pseudo-color coding method for high-dynamic singlepolarization SAR images. The method considers the characteristics of both SAR images and human perception. In HSI (hue, saturation and intensity) color space, the method carries out high-dynamic range tone mapping and pseudo-color processing simultaneously in order to avoid loss of details and to improve object identifiability. It is a highly efficient global algorithm.
Hamiltonian dynamics for complex food webs

NASA Astrophysics Data System (ADS)

Kozlov, Vladimir; Vakulenko, Sergey; Wennergren, Uno

2016-03-01

We investigate stability and dynamics of large ecological networks by introducing classical methods of dynamical system theory from physics, including Hamiltonian and averaging methods. Our analysis exploits the topological structure of the network, namely the existence of strongly connected nodes (hubs) in the networks. We reveal new relations between topology, interaction structure, and network dynamics. We describe mechanisms of catastrophic phenomena leading to sharp changes of dynamics and hence completely altering the ecosystem. We also show how these phenomena depend on the structure of interaction between species. We can conclude that a Hamiltonian structure of biological interactions leads to stability and large biodiversity.
Fluctuation of similarity (FLUS) to detect transitions between distinct dynamical regimes in short time series

PubMed Central

Malik, Nishant; Marwan, Norbert; Zou, Yong; Mucha, Peter J.; Kurths, Jürgen

2016-01-01

A method to identify distinct dynamical regimes and transitions between those regimes in a short univariate time series was recently introduced [1], employing the computation of fluctuations in a measure of nonlinear similarity based on local recurrence properties. In the present work, we describe the details of the analytical relationships between this newly introduced measure and the well known concepts of attractor dimensions and Lyapunov exponents. We show that the new measure has linear dependence on the effective dimension of the attractor and it measures the variations in the sum of the Lyapunov spectrum. To illustrate the practical usefulness of the method, we identify various types of dynamical transitions in different nonlinear models. We present testbed examples for the new method’s robustness against noise and missing values in the time series. We also use this method to analyze time series of social dynamics, specifically an analysis of the U.S. crime record time series from 1975 to 1993. Using this method, we find that dynamical complexity in robberies was influenced by the unemployment rate until the late 1980’s. We have also observed a dynamical transition in homicide and robbery rates in the late 1980’s and early 1990’s, leading to increase in the dynamical complexity of these rates. PMID:25019852
Operational Dynamic Configuration Analysis

NASA Technical Reports Server (NTRS)

Lai, Chok Fung; Zelinski, Shannon

2010-01-01

Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified schedule containing k configurations based on stability score of the sector combinations among the raw operational configurations. In addition, the number of the selected configurations is determined based on balance between accuracy and assessment complexity.
Detecting subnetwork-level dynamic correlations.

PubMed

Yan, Yan; Qiu, Shangzhao; Jin, Zhuxuan; Gong, Sihong; Bai, Yun; Lu, Jianwei; Yu, Tianwei

2017-01-15

The biological regulatory system is highly dynamic. The correlations between many functionally related genes change over different biological conditions. Finding dynamic relations on the existing biological network may reveal important regulatory mechanisms. Currently no method is available to detect subnetwork-level dynamic correlations systematically on the genome-scale network. Two major issues hampered the development. The first is gene expression profiling data usually do not contain time course measurements to facilitate the analysis of dynamic relations, which can be partially addressed by using certain genes as indicators of biological conditions. Secondly, it is unclear how to effectively delineate subnetworks, and define dynamic relations between them. Here we propose a new method named LANDD (Liquid Association for Network Dynamics Detection) to find subnetworks that show substantial dynamic correlations, as defined by subnetwork A is concentrated with Liquid Association scouting genes for subnetwork B. The method produces easily interpretable results because of its focus on subnetworks that tend to comprise functionally related genes. Also, the collective behaviour of genes in a subnetwork is a much more reliable indicator of underlying biological conditions compared to using single genes as indicators. We conducted extensive simulations to validate the method's ability to detect subnetwork-level dynamic correlations. Using a real gene expression dataset and the human protein-protein interaction network, we demonstrate the method links subnetworks of distinct biological processes, with both confirmed relations and plausible new functional implications. We also found signal transduction pathways tend to show extensive dynamic relations with other functional groups. The R package is available at https://cran.r-project.org/web/packages/LANDD CONTACTS: yunba@pcom.edu, jwlu33@hotmail.com or tianwei.yu@emory.eduSupplementary information: Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.
Method for resource control in parallel environments using program organization and run-time support

NASA Technical Reports Server (NTRS)

Ekanadham, Kattamuri (Inventor); Moreira, Jose Eduardo (Inventor); Naik, Vijay Krishnarao (Inventor)

2001-01-01

A system and method for dynamic scheduling and allocation of resources to parallel applications during the course of their execution. By establishing well-defined interactions between an executing job and the parallel system, the system and method support dynamic reconfiguration of processor partitions, dynamic distribution and redistribution of data, communication among cooperating applications, and various other monitoring actions. The interactions occur only at specific points in the execution of the program where the aforementioned operations can be performed efficiently.
Method for resource control in parallel environments using program organization and run-time support

NASA Technical Reports Server (NTRS)

Ekanadham, Kattamuri (Inventor); Moreira, Jose Eduardo (Inventor); Naik, Vijay Krishnarao (Inventor)

1999-01-01

A system and method for dynamic scheduling and allocation of resources to parallel applications during the course of their execution. By establishing well-defined interactions between an executing job and the parallel system, the system and method support dynamic reconfiguration of processor partitions, dynamic distribution and redistribution of data, communication among cooperating applications, and various other monitoring actions. The interactions occur only at specific points in the execution of the program where the aforementioned operations can be performed efficiently.
Satellite and Model Analysis of the Atmospheric Moisture Budget in High Latitudes

NASA Technical Reports Server (NTRS)

Bromwich, David H.; Chen, Qui-Shi

2001-01-01

In order to understand variations of accumulation over Greenland, it is necessary to investigate precipitation and its variations. Observations of precipitation over Greenland are limited and generally inaccurate, but the analyzed wind, geopotential height, and moisture fields are available for recent years. The objective of this study is to enhance the dynamic method for retrieving high resolution precipitation over Greenland from the analyzed fields. The dynamic method enhanced in this study is referred to as the improved dynamic method.
Analysis of the dynamic behavior of structures using the high-rate GNSS-PPP method combined with a wavelet-neural model: Numerical simulation and experimental tests

NASA Astrophysics Data System (ADS)

Kaloop, Mosbeh R.; Yigit, Cemal O.; Hu, Jong W.

2018-03-01

Recently, the high rate global navigation satellite system-precise point positioning (GNSS-PPP) technique has been used to detect the dynamic behavior of structures. This study aimed to increase the accuracy of the extraction oscillation properties of structural movements based on the high-rate (10 Hz) GNSS-PPP monitoring technique. A developmental model based on the combination of wavelet package transformation (WPT) de-noising and neural network prediction (NN) was proposed to improve the dynamic behavior of structures for GNSS-PPP method. A complicated numerical simulation involving highly noisy data and 13 experimental cases with different loads were utilized to confirm the efficiency of the proposed model design and the monitoring technique in detecting the dynamic behavior of structures. The results revealed that, when combined with the proposed model, GNSS-PPP method can be used to accurately detect the dynamic behavior of engineering structures as an alternative to relative GNSS method.

A Method for Predicting Protein Complexes from Dynamic Weighted Protein-Protein Interaction Networks.

PubMed

Liu, Lizhen; Sun, Xiaowu; Song, Wei; Du, Chao

2018-06-01

Predicting protein complexes from protein-protein interaction (PPI) network is of great significance to recognize the structure and function of cells. A protein may interact with different proteins under different time or conditions. Existing approaches only utilize static PPI network data that may lose much temporal biological information. First, this article proposed a novel method that combines gene expression data at different time points with traditional static PPI network to construct different dynamic subnetworks. Second, to further filter out the data noise, the semantic similarity based on gene ontology is regarded as the network weight together with the principal component analysis, which is introduced to deal with the weight computing by three traditional methods. Third, after building a dynamic PPI network, a predicting protein complexes algorithm based on "core-attachment" structural feature is applied to detect complexes from each dynamic subnetworks. Finally, it is revealed from the experimental results that our method proposed in this article performs well on detecting protein complexes from dynamic weighted PPI networks.
Explicit symplectic algorithms based on generating functions for charged particle dynamics.

PubMed

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

2016-07-01

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Abumeri, Galib H.

2004-01-01

A computationally effective method is described to evaluate the non-deterministic dynamic instability (probabilistic dynamic buckling) of thin composite shells. The method is a judicious combination of available computer codes for finite element, composite mechanics, and probabilistic structural analysis. The solution method is incrementally updated Lagrangian. It is illustrated by applying it to thin composite cylindrical shell subjected to dynamic loads. Both deterministic and probabilistic buckling loads are evaluated to demonstrate the effectiveness of the method. A universal plot is obtained for the specific shell that can be used to approximate buckling loads for different load rates and different probability levels. Results from this plot show that the faster the rate, the higher the buckling load and the shorter the time. The lower the probability, the lower is the buckling load for a specific time. Probabilistic sensitivity results show that the ply thickness, the fiber volume ratio and the fiber longitudinal modulus, dynamic load and loading rate are the dominant uncertainties, in that order.
Dynamic Probabilistic Instability of Composite Structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2009-01-01

A computationally effective method is described to evaluate the non-deterministic dynamic instability (probabilistic dynamic buckling) of thin composite shells. The method is a judicious combination of available computer codes for finite element, composite mechanics and probabilistic structural analysis. The solution method is incrementally updated Lagrangian. It is illustrated by applying it to thin composite cylindrical shell subjected to dynamic loads. Both deterministic and probabilistic buckling loads are evaluated to demonstrate the effectiveness of the method. A universal plot is obtained for the specific shell that can be used to approximate buckling loads for different load rates and different probability levels. Results from this plot show that the faster the rate, the higher the buckling load and the shorter the time. The lower the probability, the lower is the buckling load for a specific time. Probabilistic sensitivity results show that the ply thickness, the fiber volume ratio and the fiber longitudinal modulus, dynamic load and loading rate are the dominant uncertainties in that order.
Further development of the dynamic gas temperature measurement system. Volume 1: Technical efforts

NASA Technical Reports Server (NTRS)

Elmore, D. L.; Robinson, W. W.; Watkins, W. B.

1986-01-01

A compensated dynamic gas temperature thermocouple measurement method was experimentally verified. Dynamic gas temperature signals from a flow passing through a chopped-wheel signal generator and an atmospheric pressure laboratory burner were measured by the dynamic temperature sensor and other fast-response sensors. Compensated data from dynamic temperature sensor thermoelements were compared with fast-response sensors. Results from the two experiments are presented as time-dependent waveforms and spectral plots. Comparisons between compensated dynamic temperature sensor spectra and a commercially available optical fiber thermometer compensated spectra were made for the atmospheric burner experiment. Increases in precision of the measurement method require optimization of several factors, and directions for further work are identified.
Unstructured Finite Volume Computational Thermo-Fluid Dynamic Method for Multi-Disciplinary Analysis and Design Optimization

NASA Technical Reports Server (NTRS)

Majumdar, Alok; Schallhorn, Paul

1998-01-01

This paper describes a finite volume computational thermo-fluid dynamics method to solve for Navier-Stokes equations in conjunction with energy equation and thermodynamic equation of state in an unstructured coordinate system. The system of equations have been solved by a simultaneous Newton-Raphson method and compared with several benchmark solutions. Excellent agreements have been obtained in each case and the method has been found to be significantly faster than conventional Computational Fluid Dynamic(CFD) methods and therefore has the potential for implementation in Multi-Disciplinary analysis and design optimization in fluid and thermal systems. The paper also describes an algorithm of design optimization based on Newton-Raphson method which has been recently tested in a turbomachinery application.
Three-dimensional curved grid finite-difference modelling for non-planar rupture dynamics

NASA Astrophysics Data System (ADS)

Zhang, Zhenguo; Zhang, Wei; Chen, Xiaofei

2014-11-01

In this study, we present a new method for simulating the 3-D dynamic rupture process occurring on a non-planar fault. The method is based on the curved-grid finite-difference method (CG-FDM) proposed by Zhang & Chen and Zhang et al. to simulate the propagation of seismic waves in media with arbitrary irregular surface topography. While keeping the advantages of conventional FDM, that is computational efficiency and easy implementation, the CG-FDM also is flexible in modelling the complex fault model by using general curvilinear grids, and thus is able to model the rupture dynamics of a fault with complex geometry, such as oblique dipping fault, non-planar fault, fault with step-over, fault branching, even if irregular topography exists. The accuracy and robustness of this new method have been validated by comparing with the previous results of Day et al., and benchmarks for rupture dynamics simulations. Finally, two simulations of rupture dynamics with complex fault geometry, that is a non-planar fault and a fault rupturing a free surface with topography, are presented. A very interesting phenomenon was observed that topography can weaken the tendency for supershear transition to occur when rupture breaks out at a free surface. Undoubtedly, this new method provides an effective, at least an alternative, tool to simulate the rupture dynamics of a complex non-planar fault, and can be applied to model the rupture dynamics of a real earthquake with complex geometry.
Improving agreement between static method and dynamic formula for driven cast-in-place piles.

DOT National Transportation Integrated Search

2013-06-01

This study focuses on comparing the capacities and lengths of piling necessary as determined with a static method and with a dynamic formula. Pile capacities and their required lengths are determined two ways: 1) using a design and computed method, s...
Transient analysis of 1D inhomogeneous media by dynamic inhomogeneous finite element method

NASA Astrophysics Data System (ADS)

Yang, Zailin; Wang, Yao; Hei, Baoping

2013-12-01

The dynamic inhomogeneous finite element method is studied for use in the transient analysis of onedimensional inhomogeneous media. The general formula of the inhomogeneous consistent mass matrix is established based on the shape function. In order to research the advantages of this method, it is compared with the general finite element method. A linear bar element is chosen for the discretization tests of material parameters with two fictitious distributions. And, a numerical example is solved to observe the differences in the results between these two methods. Some characteristics of the dynamic inhomogeneous finite element method that demonstrate its advantages are obtained through comparison with the general finite element method. It is found that the method can be used to solve elastic wave motion problems with a large element scale and a large number of iteration steps.
Shock waves simulated using the dual domain material point method combined with molecular dynamics

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

Zhang, Duan Z.; Dhakal, Tilak Raj

Here in this work we combine the dual domain material point method with molecular dynamics in an attempt to create a multiscale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically nonequilibrium state, and conventional constitutive relations or equations of state are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a molecular dynamics simulation of a group of atoms surrounding the material point. Rather than restricting the multiscale simulation in a small spatial region,more » such as phase interfaces, or crack tips, this multiscale method can be used to consider nonequilibrium thermodynamic effects in a macroscopic domain. This method takes the advantage that the material points only communicate with mesh nodes, not among themselves; therefore molecular dynamics simulations for material points can be performed independently in parallel. The dual domain material point method is chosen for this multiscale method because it can be used in history dependent problems with large deformation without generating numerical noise as material points move across cells, and also because of its convergence and conservation properties. In conclusion, to demonstrate the feasibility and accuracy of this method, we compare the results of a shock wave propagation in a cerium crystal calculated using the direct molecular dynamics simulation with the results from this combined multiscale calculation.« less
Shock waves simulated using the dual domain material point method combined with molecular dynamics

DOE PAGES

Zhang, Duan Z.; Dhakal, Tilak Raj

2017-01-17

Here in this work we combine the dual domain material point method with molecular dynamics in an attempt to create a multiscale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically nonequilibrium state, and conventional constitutive relations or equations of state are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a molecular dynamics simulation of a group of atoms surrounding the material point. Rather than restricting the multiscale simulation in a small spatial region,more » such as phase interfaces, or crack tips, this multiscale method can be used to consider nonequilibrium thermodynamic effects in a macroscopic domain. This method takes the advantage that the material points only communicate with mesh nodes, not among themselves; therefore molecular dynamics simulations for material points can be performed independently in parallel. The dual domain material point method is chosen for this multiscale method because it can be used in history dependent problems with large deformation without generating numerical noise as material points move across cells, and also because of its convergence and conservation properties. In conclusion, to demonstrate the feasibility and accuracy of this method, we compare the results of a shock wave propagation in a cerium crystal calculated using the direct molecular dynamics simulation with the results from this combined multiscale calculation.« less
Complex amplitude reconstruction for dynamic beam quality M² factor measurement with self-referencing interferometer wavefront sensor.

PubMed

Du, Yongzhao; Fu, Yuqing; Zheng, Lixin

2016-12-20

A real-time complex amplitude reconstruction method for determining the dynamic beam quality M² factor based on a Mach-Zehnder self-referencing interferometer wavefront sensor is developed. By using the proposed complex amplitude reconstruction method, full characterization of the laser beam, including amplitude (intensity profile) and phase information, can be reconstructed from a single interference pattern with the Fourier fringe pattern analysis method in a one-shot measurement. With the reconstructed complex amplitude, the beam fields at any position z along its propagation direction can be obtained by first utilizing the diffraction integral theory. Then the beam quality M² factor of the dynamic beam is calculated according to the specified method of the Standard ISO11146. The feasibility of the proposed method is demonstrated with the theoretical analysis and experiment, including the static and dynamic beam process. The experimental method is simple, fast, and operates without movable parts and is allowed in order to investigate the laser beam in inaccessible conditions using existing methods.
Interfacial gauge methods for incompressible fluid dynamics

PubMed Central

Saye, Robert

2016-01-01

Designing numerical methods for incompressible fluid flow involving moving interfaces, for example, in the computational modeling of bubble dynamics, swimming organisms, or surface waves, presents challenges due to the coupling of interfacial forces with incompressibility constraints. A class of methods, denoted interfacial gauge methods, is introduced for computing solutions to the corresponding incompressible Navier-Stokes equations. These methods use a type of “gauge freedom” to reduce the numerical coupling between fluid velocity, pressure, and interface position, allowing high-order accurate numerical methods to be developed more easily. Making use of an implicit mesh discontinuous Galerkin framework, developed in tandem with this work, high-order results are demonstrated, including surface tension dynamics in which fluid velocity, pressure, and interface geometry are computed with fourth-order spatial accuracy in the maximum norm. Applications are demonstrated with two-phase fluid flow displaying fine-scaled capillary wave dynamics, rigid body fluid-structure interaction, and a fluid-jet free surface flow problem exhibiting vortex shedding induced by a type of Plateau-Rayleigh instability. The developed methods can be generalized to other types of interfacial flow and facilitate precise computation of complex fluid interface phenomena. PMID:27386567
A comparison of two methods for measuring vessel length in woody plants.

PubMed

Pan, Ruihua; Geng, Jing; Cai, Jing; Tyree, Melvin T

2015-12-01

Vessel lengths are important to plant hydraulic studies, but are not often reported because of the time required to obtain measurements. This paper compares the fast dynamic method (air injection method) with the slower but traditional static method (rubber injection method). Our hypothesis was that the dynamic method should yield a larger mean vessel length than the static method. Vessel length was measured by both methods in current year stems of Acer, Populus, Vitis and Quercus representing short- to long-vessel species. The hypothesis was verified. The reason for the consistently larger values of vessel length is because the dynamic method measures air flow rates in cut open vessels. The Hagen-Poiseuille law predicts that the air flow rate should depend on the product of number of cut open vessels times the fourth power of vessel diameter. An argument is advanced that the dynamic method is more appropriate because it measures the length of the vessels that contribute most to hydraulic flow. If all vessels had the same vessel length distribution regardless of diameter, then both methods should yield the same average length. This supports the hypothesis that large-diameter vessels might be longer than short-diameter vessels in most species. © 2015 John Wiley & Sons Ltd.
Hybrid finite element and Brownian dynamics method for diffusion-controlled reactions.

PubMed

Bauler, Patricia; Huber, Gary A; McCammon, J Andrew

2012-04-28

Diffusion is often the rate determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. This paper proposes a new hybrid diffusion method that couples the strengths of each of these two methods. The method is derived for a general multidimensional system, and is presented using a basic test case for 1D linear and radially symmetric diffusion systems.
Hybrid Differential Dynamic Programming with Stochastic Search

NASA Technical Reports Server (NTRS)

Aziz, Jonathan; Parker, Jeffrey; Englander, Jacob

2016-01-01

Differential dynamic programming (DDP) has been demonstrated as a viable approach to low-thrust trajectory optimization, namely with the recent success of NASAs Dawn mission. The Dawn trajectory was designed with the DDP-based Static Dynamic Optimal Control algorithm used in the Mystic software. Another recently developed method, Hybrid Differential Dynamic Programming (HDDP) is a variant of the standard DDP formulation that leverages both first-order and second-order state transition matrices in addition to nonlinear programming (NLP) techniques. Areas of improvement over standard DDP include constraint handling, convergence properties, continuous dynamics, and multi-phase capability. DDP is a gradient based method and will converge to a solution nearby an initial guess. In this study, monotonic basin hopping (MBH) is employed as a stochastic search method to overcome this limitation, by augmenting the HDDP algorithm for a wider search of the solution space.
A 3D generic inverse dynamic method using wrench notation and quaternion algebra.

PubMed

Dumas, R; Aissaoui, R; de Guise, J A

2004-06-01

In the literature, conventional 3D inverse dynamic models are limited in three aspects related to inverse dynamic notation, body segment parameters and kinematic formalism. First, conventional notation yields separate computations of the forces and moments with successive coordinate system transformations. Secondly, the way conventional body segment parameters are defined is based on the assumption that the inertia tensor is principal and the centre of mass is located between the proximal and distal ends. Thirdly, the conventional kinematic formalism uses Euler or Cardanic angles that are sequence-dependent and suffer from singularities. In order to overcome these limitations, this paper presents a new generic method for inverse dynamics. This generic method is based on wrench notation for inverse dynamics, a general definition of body segment parameters and quaternion algebra for the kinematic formalism.
Semiclassical dynamics of spin density waves

NASA Astrophysics Data System (ADS)

Chern, Gia-Wei; Barros, Kipton; Wang, Zhentao; Suwa, Hidemaro; Batista, Cristian D.

2018-01-01

We present a theoretical framework for equilibrium and nonequilibrium dynamical simulation of quantum states with spin-density-wave (SDW) order. Within a semiclassical adiabatic approximation that retains electron degrees of freedom, we demonstrate that the SDW order parameter obeys a generalized Landau-Lifshitz equation. With the aid of an enhanced kernel polynomial method, our linear-scaling quantum Landau-Lifshitz dynamics (QLLD) method enables dynamical SDW simulations with N ≃105 lattice sites. Our real-space formulation can be used to compute dynamical responses, such as the dynamical structure factor, of complex and even inhomogeneous SDW configurations at zero or finite temperatures. Applying the QLLD to study the relaxation of a noncoplanar topological SDW under the excitation of a short pulse, we further demonstrate the crucial role of spatial correlations and fluctuations in the SDW dynamics.
Development of dynamic Bayesian models for web application test management

NASA Astrophysics Data System (ADS)

Azarnova, T. V.; Polukhin, P. V.; Bondarenko, Yu V.; Kashirina, I. L.

2018-03-01

The mathematical apparatus of dynamic Bayesian networks is an effective and technically proven tool that can be used to model complex stochastic dynamic processes. According to the results of the research, mathematical models and methods of dynamic Bayesian networks provide a high coverage of stochastic tasks associated with error testing in multiuser software products operated in a dynamically changing environment. Formalized representation of the discrete test process as a dynamic Bayesian model allows us to organize the logical connection between individual test assets for multiple time slices. This approach gives an opportunity to present testing as a discrete process with set structural components responsible for the generation of test assets. Dynamic Bayesian network-based models allow us to combine in one management area individual units and testing components with different functionalities and a direct influence on each other in the process of comprehensive testing of various groups of computer bugs. The application of the proposed models provides an opportunity to use a consistent approach to formalize test principles and procedures, methods used to treat situational error signs, and methods used to produce analytical conclusions based on test results.

Differential Variance Analysis: a direct method to quantify and visualize dynamic heterogeneities

NASA Astrophysics Data System (ADS)

Pastore, Raffaele; Pesce, Giuseppe; Caggioni, Marco

2017-03-01

Many amorphous materials show spatially heterogenous dynamics, as different regions of the same system relax at different rates. Such a signature, known as Dynamic Heterogeneity, has been crucial to understand the nature of the jamming transition in simple model systems and is currently considered very promising to characterize more complex fluids of industrial and biological relevance. Unfortunately, measurements of dynamic heterogeneities typically require sophisticated experimental set-ups and are performed by few specialized groups. It is now possible to quantitatively characterize the relaxation process and the emergence of dynamic heterogeneities using a straightforward method, here validated on video microscopy data of hard-sphere colloidal glasses. We call this method Differential Variance Analysis (DVA), since it focuses on the variance of the differential frames, obtained subtracting images at different time-lags. Moreover, direct visualization of dynamic heterogeneities naturally appears in the differential frames, when the time-lag is set to the one corresponding to the maximum dynamic susceptibility. This approach opens the way to effectively characterize and tailor a wide variety of soft materials, from complex formulated products to biological tissues.
Dynamics in Complex Coacervates

NASA Astrophysics Data System (ADS)

Perry, Sarah

Understanding the dynamics of a material provides detailed information about the self-assembly, structure, and intermolecular interactions present in a material. While rheological methods have long been used for the characterization of complex coacervate-based materials, it remains a challenge to predict the dynamics for a new system of materials. Furthermore, most work reports only qualitative trends exist as to how parameters such as charge stoichiometry, ionic strength, and polymer chain length impact self-assembly and material dynamics, and there is little information on the effects of polymer architecture or the organization of charges within a polymer. We seek to link thermodynamic studies of coacervation phase behavior with material dynamics through a carefully-controlled, systematic study of coacervate linear viscoelasticity for different polymer chemistries. We couple various methods of characterizing the dynamics of polymer-based complex coacervates, including the time-salt superposition methods developed first by Spruijt and coworkers to establish a more mechanistic strategy for comparing the material dynamics and linear viscoelasticity of different systems. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support of this research.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Shaobu; Lu, Shuai; Zhou, Ning

In interconnected power systems, dynamic model reduction can be applied on generators outside the area of interest to mitigate the computational cost with transient stability studies. This paper presents an approach of deriving the reduced dynamic model of the external area based on dynamic response measurements, which comprises of three steps, dynamic-feature extraction, attribution and reconstruction (DEAR). In the DEAR approach, a feature extraction technique, such as singular value decomposition (SVD), is applied to the measured generator dynamics after a disturbance. Characteristic generators are then identified in the feature attribution step for matching the extracted dynamic features with the highestmore » similarity, forming a suboptimal ‘basis’ of system dynamics. In the reconstruction step, generator state variables such as rotor angles and voltage magnitudes are approximated with a linear combination of the characteristic generators, resulting in a quasi-nonlinear reduced model of the original external system. Network model is un-changed in the DEAR method. Tests on several IEEE standard systems show that the proposed method gets better reduction ratio and response errors than the traditional coherency aggregation methods.« less
Motif-Synchronization: A new method for analysis of dynamic brain networks with EEG

NASA Astrophysics Data System (ADS)

Rosário, R. S.; Cardoso, P. T.; Muñoz, M. A.; Montoya, P.; Miranda, J. G. V.

2015-12-01

The major aim of this work was to propose a new association method known as Motif-Synchronization. This method was developed to provide information about the synchronization degree and direction between two nodes of a network by counting the number of occurrences of some patterns between any two time series. The second objective of this work was to present a new methodology for the analysis of dynamic brain networks, by combining the Time-Varying Graph (TVG) method with a directional association method. We further applied the new algorithms to a set of human electroencephalogram (EEG) signals to perform a dynamic analysis of the brain functional networks (BFN).
Dynamic phase transitions of the Blume-Emery-Griffiths model under an oscillating external magnetic field by the path probability method

NASA Astrophysics Data System (ADS)

Ertaş, Mehmet; Keskin, Mustafa

2015-03-01

By using the path probability method (PPM) with point distribution, we study the dynamic phase transitions (DPTs) in the Blume-Emery-Griffiths (BEG) model under an oscillating external magnetic field. The phases in the model are obtained by solving the dynamic equations for the average order parameters and a disordered phase, ordered phase and four mixed phases are found. We also investigate the thermal behavior of the dynamic order parameters to analyze the nature dynamic transitions as well as to obtain the DPT temperatures. The dynamic phase diagrams are presented in three different planes in which exhibit the dynamic tricritical point, double critical end point, critical end point, quadrupole point, triple point as well as the reentrant behavior, strongly depending on the values of the system parameters. We compare and discuss the dynamic phase diagrams with dynamic phase diagrams that were obtained within the Glauber-type stochastic dynamics based on the mean-field theory.
Dynamic facial expression recognition based on geometric and texture features

NASA Astrophysics Data System (ADS)

Li, Ming; Wang, Zengfu

2018-04-01

Recently, dynamic facial expression recognition in videos has attracted growing attention. In this paper, we propose a novel dynamic facial expression recognition method by using geometric and texture features. In our system, the facial landmark movements and texture variations upon pairwise images are used to perform the dynamic facial expression recognition tasks. For one facial expression sequence, pairwise images are created between the first frame and each of its subsequent frames. Integration of both geometric and texture features further enhances the representation of the facial expressions. Finally, Support Vector Machine is used for facial expression recognition. Experiments conducted on the extended Cohn-Kanade database show that our proposed method can achieve a competitive performance with other methods.
Dissertation Defense Computational Fluid Dynamics Uncertainty Analysis for Payload Fairing Spacecraft Environmental Control Systems

NASA Technical Reports Server (NTRS)

Groves, Curtis Edward

2014-01-01

Spacecraft thermal protection systems are at risk of being damaged due to airflow produced from Environmental Control Systems. There are inherent uncertainties and errors associated with using Computational Fluid Dynamics to predict the airflow field around a spacecraft from the Environmental Control System. This paper describes an approach to quantify the uncertainty in using Computational Fluid Dynamics to predict airflow speeds around an encapsulated spacecraft without the use of test data. Quantifying the uncertainty in analytical predictions is imperative to the success of any simulation-based product. The method could provide an alternative to traditional "validation by test only" mentality. This method could be extended to other disciplines and has potential to provide uncertainty for any numerical simulation, thus lowering the cost of performing these verifications while increasing the confidence in those predictions. Spacecraft requirements can include a maximum airflow speed to protect delicate instruments during ground processing. Computational Fluid Dynamics can be used to verify these requirements; however, the model must be validated by test data. This research includes the following three objectives and methods. Objective one is develop, model, and perform a Computational Fluid Dynamics analysis of three (3) generic, non-proprietary, environmental control systems and spacecraft configurations. Several commercially available and open source solvers have the capability to model the turbulent, highly three-dimensional, incompressible flow regime. The proposed method uses FLUENT, STARCCM+, and OPENFOAM. Objective two is to perform an uncertainty analysis of the Computational Fluid Dynamics model using the methodology found in "Comprehensive Approach to Verification and Validation of Computational Fluid Dynamics Simulations". This method requires three separate grids and solutions, which quantify the error bars around Computational Fluid Dynamics predictions. The method accounts for all uncertainty terms from both numerical and input variables. Objective three is to compile a table of uncertainty parameters that could be used to estimate the error in a Computational Fluid Dynamics model of the Environmental Control System /spacecraft system. Previous studies have looked at the uncertainty in a Computational Fluid Dynamics model for a single output variable at a single point, for example the re-attachment length of a backward facing step. For the flow regime being analyzed (turbulent, three-dimensional, incompressible), the error at a single point can propagate into the solution both via flow physics and numerical methods. Calculating the uncertainty in using Computational Fluid Dynamics to accurately predict airflow speeds around encapsulated spacecraft in is imperative to the success of future missions.
Dissertation Defense: Computational Fluid Dynamics Uncertainty Analysis for Payload Fairing Spacecraft Environmental Control Systems

NASA Technical Reports Server (NTRS)

Groves, Curtis Edward

2014-01-01

Spacecraft thermal protection systems are at risk of being damaged due to airflow produced from Environmental Control Systems. There are inherent uncertainties and errors associated with using Computational Fluid Dynamics to predict the airflow field around a spacecraft from the Environmental Control System. This paper describes an approach to quantify the uncertainty in using Computational Fluid Dynamics to predict airflow speeds around an encapsulated spacecraft without the use of test data. Quantifying the uncertainty in analytical predictions is imperative to the success of any simulation-based product. The method could provide an alternative to traditional validation by test only mentality. This method could be extended to other disciplines and has potential to provide uncertainty for any numerical simulation, thus lowering the cost of performing these verifications while increasing the confidence in those predictions.Spacecraft requirements can include a maximum airflow speed to protect delicate instruments during ground processing. Computational Fluid Dynamics can be used to verify these requirements; however, the model must be validated by test data. This research includes the following three objectives and methods. Objective one is develop, model, and perform a Computational Fluid Dynamics analysis of three (3) generic, non-proprietary, environmental control systems and spacecraft configurations. Several commercially available and open source solvers have the capability to model the turbulent, highly three-dimensional, incompressible flow regime. The proposed method uses FLUENT, STARCCM+, and OPENFOAM. Objective two is to perform an uncertainty analysis of the Computational Fluid Dynamics model using the methodology found in Comprehensive Approach to Verification and Validation of Computational Fluid Dynamics Simulations. This method requires three separate grids and solutions, which quantify the error bars around Computational Fluid Dynamics predictions. The method accounts for all uncertainty terms from both numerical and input variables. Objective three is to compile a table of uncertainty parameters that could be used to estimate the error in a Computational Fluid Dynamics model of the Environmental Control System spacecraft system.Previous studies have looked at the uncertainty in a Computational Fluid Dynamics model for a single output variable at a single point, for example the re-attachment length of a backward facing step. For the flow regime being analyzed (turbulent, three-dimensional, incompressible), the error at a single point can propagate into the solution both via flow physics and numerical methods. Calculating the uncertainty in using Computational Fluid Dynamics to accurately predict airflow speeds around encapsulated spacecraft in is imperative to the success of future missions.
Computational Fluid Dynamics Uncertainty Analysis for Payload Fairing Spacecraft Environmental Control Systems

NASA Technical Reports Server (NTRS)

Groves, Curtis E.

2013-01-01

Spacecraft thermal protection systems are at risk of being damaged due to airflow produced from Environmental Control Systems. There are inherent uncertainties and errors associated with using Computational Fluid Dynamics to predict the airflow field around a spacecraft from the Environmental Control System. This proposal describes an approach to validate the uncertainty in using Computational Fluid Dynamics to predict airflow speeds around an encapsulated spacecraft. The research described here is absolutely cutting edge. Quantifying the uncertainty in analytical predictions is imperative to the success of any simulation-based product. The method could provide an alternative to traditional"validation by test only'' mentality. This method could be extended to other disciplines and has potential to provide uncertainty for any numerical simulation, thus lowering the cost of performing these verifications while increasing the confidence in those predictions. Spacecraft requirements can include a maximum airflow speed to protect delicate instruments during ground processing. Computationaf Fluid Dynamics can be used to veritY these requirements; however, the model must be validated by test data. The proposed research project includes the following three objectives and methods. Objective one is develop, model, and perform a Computational Fluid Dynamics analysis of three (3) generic, non-proprietary, environmental control systems and spacecraft configurations. Several commercially available solvers have the capability to model the turbulent, highly three-dimensional, incompressible flow regime. The proposed method uses FLUENT and OPEN FOAM. Objective two is to perform an uncertainty analysis of the Computational Fluid . . . Dynamics model using the methodology found in "Comprehensive Approach to Verification and Validation of Computational Fluid Dynamics Simulations". This method requires three separate grids and solutions, which quantify the error bars around Computational Fluid Dynamics predictions. The method accounts for all uncertainty terms from both numerical and input variables. Objective three is to compile a table of uncertainty parameters that could be used to estimate the error in a Computational Fluid Dynamics model of the Environmental Control System /spacecraft system. Previous studies have looked at the uncertainty in a Computational Fluid Dynamics model for a single output variable at a single point, for example the re-attachment length of a backward facing step. To date, the author is the only person to look at the uncertainty in the entire computational domain. For the flow regime being analyzed (turbulent, threedimensional, incompressible), the error at a single point can propagate into the solution both via flow physics and numerical methods. Calculating the uncertainty in using Computational Fluid Dynamics to accurately predict airflow speeds around encapsulated spacecraft in is imperative to the success of future missions.
A Nonlinear Dynamics-Based Estimator for Functional Electrical Stimulation: Preliminary Results From Lower-Leg Extension Experiments.

PubMed

Allen, Marcus; Zhong, Qiang; Kirsch, Nicholas; Dani, Ashwin; Clark, William W; Sharma, Nitin

2017-12-01

Miniature inertial measurement units (IMUs) are wearable sensors that measure limb segment or joint angles during dynamic movements. However, IMUs are generally prone to drift, external magnetic interference, and measurement noise. This paper presents a new class of nonlinear state estimation technique called state-dependent coefficient (SDC) estimation to accurately predict joint angles from IMU measurements. The SDC estimation method uses limb dynamics, instead of limb kinematics, to estimate the limb state. Importantly, the nonlinear limb dynamic model is formulated into state-dependent matrices that facilitate the estimator design without performing a Jacobian linearization. The estimation method is experimentally demonstrated to predict knee joint angle measurements during functional electrical stimulation of the quadriceps muscle. The nonlinear knee musculoskeletal model was identified through a series of experiments. The SDC estimator was then compared with an extended kalman filter (EKF), which uses a Jacobian linearization and a rotation matrix method, which uses a kinematic model instead of the dynamic model. Each estimator's performance was evaluated against the true value of the joint angle, which was measured through a rotary encoder. The experimental results showed that the SDC estimator, the rotation matrix method, and EKF had root mean square errors of 2.70°, 2.86°, and 4.42°, respectively. Our preliminary experimental results show the new estimator's advantage over the EKF method but a slight advantage over the rotation matrix method. However, the information from the dynamic model allows the SDC method to use only one IMU to measure the knee angle compared with the rotation matrix method that uses two IMUs to estimate the angle.
Estimation of Time-Varying, Intrinsic and Reflex Dynamic Joint Stiffness during Movement. Application to the Ankle Joint

PubMed Central

Guarín, Diego L.; Kearney, Robert E.

2017-01-01

Dynamic joint stiffness determines the relation between joint position and torque, and plays a vital role in the control of posture and movement. Dynamic joint stiffness can be quantified during quasi-stationary conditions using disturbance experiments, where small position perturbations are applied to the joint and the torque response is recorded. Dynamic joint stiffness is composed of intrinsic and reflex mechanisms that act and change together, so that nonlinear, mathematical models and specialized system identification techniques are necessary to estimate their relative contributions to overall joint stiffness. Quasi-stationary experiments have demonstrated that dynamic joint stiffness is heavily modulated by joint position and voluntary torque. Consequently, during movement, when joint position and torque change rapidly, dynamic joint stiffness will be Time-Varying (TV). This paper introduces a new method to quantify the TV intrinsic and reflex components of dynamic joint stiffness during movement. The algorithm combines ensemble and deterministic approaches for estimation of TV systems; and uses a TV, parallel-cascade, nonlinear system identification technique to separate overall dynamic joint stiffness into intrinsic and reflex components from position and torque records. Simulation studies of a stiffness model, whose parameters varied with time as is expected during walking, demonstrated that the new algorithm accurately tracked the changes in dynamic joint stiffness using as little as 40 gait cycles. The method was also used to estimate the intrinsic and reflex dynamic ankle stiffness from an experiment with a healthy subject during which ankle movements were imposed while the subject maintained a constant muscle contraction. The method identified TV stiffness model parameters that predicted the measured torque very well, accounting for more than 95% of its variance. Moreover, both intrinsic and reflex dynamic stiffness were heavily modulated through the movement in a manner that could not be predicted from quasi-stationary experiments. The new method provides the tool needed to explore the role of dynamic stiffness in the control of movement. PMID:28649196
Measurement of Dynamic Viscoelasticity of Full-Size Wood Composite Panels Using a Vibration Testing Method

Treesearch

Cheng Guan; Houjiang Zhang; John F. Hunt; Lujing Zhou; Dan Feng

2016-01-01

The dynamic viscoelasticity of full-size wood composite panels (WCPs) under the free-free vibrational state were determined by a vibration testing method. Vibration detection tests were performed on 194 pieces of three types of full-size WCPs (particleboard, medium density fiberboard, and plywood (PW)). The dynamic viscoelasticity from smaller specimens cut from the...
The Shock and Vibration Bulletin. Part 2. Invited Papers, Structural Dynamics

DTIC Science & Technology

1974-08-01

VIKING LANDER DYNAMICS 41 Mr. Joseph C. Pohlen, Martin Marietta Aerospace, Denver, Colorado Structural Dynamics PERFORMANCE OF STATISTICAL ENERGY ANALYSIS 47...aerospace structures. Analytical prediction of these environments is beyond the current scope of classical modal techniques. Statistical energy analysis methods...have been developed that circumvent the difficulties of high-frequency nodal analysis. These statistical energy analysis methods are evaluated
A Hybrid Approach to Data Assimilation for Reconstructing the Evolution of Mantle Dynamics

NASA Astrophysics Data System (ADS)

Zhou, Quan; Liu, Lijun

2017-11-01

Quantifying past mantle dynamic processes represents a major challenge in understanding the temporal evolution of the solid earth. Mantle convection modeling with data assimilation is one of the most powerful tools to investigate the dynamics of plate subduction and mantle convection. Although various data assimilation methods, both forward and inverse, have been created, these methods all have limitations in their capabilities to represent the real earth. Pure forward models tend to miss important mantle structures due to the incorrect initial condition and thus may lead to incorrect mantle evolution. In contrast, pure tomography-based models cannot effectively resolve the fine slab structure and would fail to predict important subduction-zone dynamic processes. Here we propose a hybrid data assimilation approach that combines the unique power of the sequential and adjoint algorithms, which can properly capture the detailed evolution of the downgoing slab and the tomographically constrained mantle structures, respectively. We apply this new method to reconstructing mantle dynamics below the western U.S. while considering large lateral viscosity variations. By comparing this result with those from several existing data assimilation methods, we demonstrate that the hybrid modeling approach recovers the realistic 4-D mantle dynamics the best.
Importance sampling with imperfect cloning for the computation of generalized Lyapunov exponents

NASA Astrophysics Data System (ADS)

Anteneodo, Celia; Camargo, Sabrina; Vallejos, Raúl O.

2017-12-01

We revisit the numerical calculation of generalized Lyapunov exponents, L (q ) , in deterministic dynamical systems. The standard method consists of adding noise to the dynamics in order to use importance sampling algorithms. Then L (q ) is obtained by taking the limit noise-amplitude → 0 after the calculation. We focus on a particular method that involves periodic cloning and pruning of a set of trajectories. However, instead of considering a noisy dynamics, we implement an imperfect (noisy) cloning. This alternative method is compared with the standard one and, when possible, with analytical results. As a workbench we use the asymmetric tent map, the standard map, and a system of coupled symplectic maps. The general conclusion of this study is that the imperfect-cloning method performs as well as the standard one, with the advantage of preserving the deterministic dynamics.
Dynamical Bayesian inference of time-evolving interactions: from a pair of coupled oscillators to networks of oscillators.

PubMed

Duggento, Andrea; Stankovski, Tomislav; McClintock, Peter V E; Stefanovska, Aneta

2012-12-01

Living systems have time-evolving interactions that, until recently, could not be identified accurately from recorded time series in the presence of noise. Stankovski et al. [Phys. Rev. Lett. 109, 024101 (2012)] introduced a method based on dynamical Bayesian inference that facilitates the simultaneous detection of time-varying synchronization, directionality of influence, and coupling functions. It can distinguish unsynchronized dynamics from noise-induced phase slips. The method is based on phase dynamics, with Bayesian inference of the time-evolving parameters being achieved by shaping the prior densities to incorporate knowledge of previous samples. We now present the method in detail using numerically generated data, data from an analog electronic circuit, and cardiorespiratory data. We also generalize the method to encompass networks of interacting oscillators and thus demonstrate its applicability to small-scale networks.
Dynamic Pressure Distribution due to Horizontal Acceleration in Spherical LNG Tank with Cylindrical Central Part

NASA Astrophysics Data System (ADS)

Ko, Dae-Eun; Shin, Sang-Hoon

2017-11-01

Spherical LNG tanks having many advantages such as structural safety are used as a cargo containment system of LNG carriers. However, it is practically difficult to fabricate perfectly spherical tanks of different sizes in the yard. The most effective method of manufacturing LNG tanks of various capacities is to insert a cylindrical part at the center of existing spherical tanks. While a simplified high-precision analysis method for the initial design of the spherical tanks has been developed for both static and dynamic loads, in the case of spherical tanks with a cylindrical central part, the analysis method available only considers static loads. The purpose of the present study is to derive the dynamic pressure distribution due to horizontal acceleration, which is essential for developing an analysis method that considers dynamic loads as well.
Bayesian inversion analysis of nonlinear dynamics in surface heterogeneous reactions.

PubMed

Omori, Toshiaki; Kuwatani, Tatsu; Okamoto, Atsushi; Hukushima, Koji

2016-09-01

It is essential to extract nonlinear dynamics from time-series data as an inverse problem in natural sciences. We propose a Bayesian statistical framework for extracting nonlinear dynamics of surface heterogeneous reactions from sparse and noisy observable data. Surface heterogeneous reactions are chemical reactions with conjugation of multiple phases, and they have the intrinsic nonlinearity of their dynamics caused by the effect of surface-area between different phases. We adapt a belief propagation method and an expectation-maximization (EM) algorithm to partial observation problem, in order to simultaneously estimate the time course of hidden variables and the kinetic parameters underlying dynamics. The proposed belief propagation method is performed by using sequential Monte Carlo algorithm in order to estimate nonlinear dynamical system. Using our proposed method, we show that the rate constants of dissolution and precipitation reactions, which are typical examples of surface heterogeneous reactions, as well as the temporal changes of solid reactants and products, were successfully estimated only from the observable temporal changes in the concentration of the dissolved intermediate product.
Performance recovery of a class of uncertain non-affine systems with unmodelled dynamics: an indirect dynamic inversion method

NASA Astrophysics Data System (ADS)

Yi, Bowen; Lin, Shuyi; Yang, Bo; Zhang, Weidong

2018-02-01

This paper presents an output feedback indirect dynamic inversion (IDI) approach for a class of uncertain nonaffine systems with input unmodelled dynamics. Compared with previous approaches to achieve performance recovery, the proposed method aims at dealing with a broader class of nonaffine-in-control systems with triangular structure. An IDI state feedback law is designed first, in which less knowledge of the model plant is needed compared to earlier approximate dynamic inversion methods, thus yielding more robust performance. After that, an extended high-gain observer is designed to accomplish the task with output feedback. Finally, we prove that the designed IDI controller is equivalent to an adaptive proportional-integral (PI) controller, with respect to both time response equivalence and robustness equivalence. The conclusion implies that for the studied strict-feedback non-affine systems with unmodelled dynamics, there always exits a PI controller to stabilise the systems. The effectiveness and benefits of the designed approach are verified by three examples.
Dynamic Reconstruction Algorithm of Three-Dimensional Temperature Field Measurement by Acoustic Tomography

PubMed Central

Li, Yanqiu; Liu, Shi; Inaki, Schlaberg H.

2017-01-01

Accuracy and speed of algorithms play an important role in the reconstruction of temperature field measurements by acoustic tomography. Existing algorithms are based on static models which only consider the measurement information. A dynamic model of three-dimensional temperature reconstruction by acoustic tomography is established in this paper. A dynamic algorithm is proposed considering both acoustic measurement information and the dynamic evolution information of the temperature field. An objective function is built which fuses measurement information and the space constraint of the temperature field with its dynamic evolution information. Robust estimation is used to extend the objective function. The method combines a tunneling algorithm and a local minimization technique to solve the objective function. Numerical simulations show that the image quality and noise immunity of the dynamic reconstruction algorithm are better when compared with static algorithms such as least square method, algebraic reconstruction technique and standard Tikhonov regularization algorithms. An effective method is provided for temperature field reconstruction by acoustic tomography. PMID:28895930

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

PubMed

Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

2014-11-14

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.
An equation-free probabilistic steady-state approximation: dynamic application to the stochastic simulation of biochemical reaction networks.

PubMed

Salis, Howard; Kaznessis, Yiannis N

2005-12-01

Stochastic chemical kinetics more accurately describes the dynamics of "small" chemical systems, such as biological cells. Many real systems contain dynamical stiffness, which causes the exact stochastic simulation algorithm or other kinetic Monte Carlo methods to spend the majority of their time executing frequently occurring reaction events. Previous methods have successfully applied a type of probabilistic steady-state approximation by deriving an evolution equation, such as the chemical master equation, for the relaxed fast dynamics and using the solution of that equation to determine the slow dynamics. However, because the solution of the chemical master equation is limited to small, carefully selected, or linear reaction networks, an alternate equation-free method would be highly useful. We present a probabilistic steady-state approximation that separates the time scales of an arbitrary reaction network, detects the convergence of a marginal distribution to a quasi-steady-state, directly samples the underlying distribution, and uses those samples to accurately predict the state of the system, including the effects of the slow dynamics, at future times. The numerical method produces an accurate solution of both the fast and slow reaction dynamics while, for stiff systems, reducing the computational time by orders of magnitude. The developed theory makes no approximations on the shape or form of the underlying steady-state distribution and only assumes that it is ergodic. We demonstrate the accuracy and efficiency of the method using multiple interesting examples, including a highly nonlinear protein-protein interaction network. The developed theory may be applied to any type of kinetic Monte Carlo simulation to more efficiently simulate dynamically stiff systems, including existing exact, approximate, or hybrid stochastic simulation techniques.
Comparison of glomerular filtration rate determined by use of single-slice dynamic computed tomography and scintigraphy in cats.

PubMed

Schmidt, David M; Scrivani, Peter V; Dykes, Nathan L; Goldstein, Richard M; Erb, Hollis N; Reeves, Anthony P

2012-04-01

To compare estimation of glomerular filtration rate determined via conventional methods (ie, scintigraphy and plasma clearance of technetium Tc 99m pentetate) and dynamic single-slice computed tomography (CT). 8 healthy adult cats. Scintigraphy, plasma clearance testing, and dynamic CT were performed on each cat on the same day; order of examinations was randomized. Separate observers performed GFR calculations for scintigraphy, plasma clearance testing, or dynamic CT. Methods were compared via Bland-Altman plots and considered interchangeable and acceptable when the 95% limits of agreement (mean difference between methods ± 1.96 SD of the differences) were ≤ 0.7 mL/min/kg. Global GFR differed < 0.7 mL/min/kg in 5 of 8 cats when comparing plasma clearance testing and dynamic CT; the limits of agreement were 1.4 and -1.7 mL/min/kg. The mean ± SD difference was -0.2 ± 0.8 mL/min/kg, and the maximum difference was 1.6 mL/min/kg. The mean ± SD difference (absolute value) for percentage filtration by individual kidneys was 2.4 ± 10.5% when comparing scintigraphy and dynamic CT; the maximum difference was 20%, and the limits of agreement were 18% and 23% (absolute value). GFR estimation via dynamic CT exceeded the definition for acceptable clinical use, compared with results for conventional methods, which was likely attributable to sample size and preventable technical complications. Because 5 of 8 cats had comparable values between methods, further investigation of dynamic CT in a larger sample population with a wide range of GFR values should be performed.
Dynamic model updating based on strain mode shape and natural frequency using hybrid pattern search technique

NASA Astrophysics Data System (ADS)

Guo, Ning; Yang, Zhichun; Wang, Le; Ouyang, Yan; Zhang, Xinping

2018-05-01

Aiming at providing a precise dynamic structural finite element (FE) model for dynamic strength evaluation in addition to dynamic analysis. A dynamic FE model updating method is presented to correct the uncertain parameters of the FE model of a structure using strain mode shapes and natural frequencies. The strain mode shape, which is sensitive to local changes in structure, is used instead of the displacement mode for enhancing model updating. The coordinate strain modal assurance criterion is developed to evaluate the correlation level at each coordinate over the experimental and the analytical strain mode shapes. Moreover, the natural frequencies which provide the global information of the structure are used to guarantee the accuracy of modal properties of the global model. Then, the weighted summation of the natural frequency residual and the coordinate strain modal assurance criterion residual is used as the objective function in the proposed dynamic FE model updating procedure. The hybrid genetic/pattern-search optimization algorithm is adopted to perform the dynamic FE model updating procedure. Numerical simulation and model updating experiment for a clamped-clamped beam are performed to validate the feasibility and effectiveness of the present method. The results show that the proposed method can be used to update the uncertain parameters with good robustness. And the updated dynamic FE model of the beam structure, which can correctly predict both the natural frequencies and the local dynamic strains, is reliable for the following dynamic analysis and dynamic strength evaluation.
Fast exposure time decision in multi-exposure HDR imaging

NASA Astrophysics Data System (ADS)

Piao, Yongjie; Jin, Guang

2012-10-01

Currently available imaging and display system exists the problem of insufficient dynamic range, and the system cannot restore all the information for an high dynamic range (HDR) scene. The number of low dynamic range(LDR) image samples and fastness of exposure time decision impacts the real-time performance of the system dramatically. In order to realize a real-time HDR video acquisition system, this paper proposed a fast and robust method for exposure time selection in under and over exposure area which is based on system response function. The method utilized the monotony of the imaging system. According to this characteristic the exposure time is adjusted to an initial value to make the median value of the image equals to the middle value of the system output range; then adjust the exposure time to make the pixel value on two sides of histogram be the middle value of the system output range. Thus three low dynamic range images are acquired. Experiments show that the proposed method for adjusting the initial exposure time can converge in two iterations which is more fast and stable than average gray control method. As to the exposure time adjusting in under and over exposed area, the proposed method can use the dynamic range of the system more efficiently than fixed exposure time method.
Improved dynamic analysis method using load-dependent Ritz vectors

NASA Technical Reports Server (NTRS)

Escobedo-Torres, J.; Ricles, J. M.

1993-01-01

The dynamic analysis of large space structures is important in order to predict their behavior under operating conditions. Computer models of large space structures are characterized by having a large number of degrees of freedom, and the computational effort required to carry out the analysis is very large. Conventional methods of solution utilize a subset of the eigenvectors of the system, but for systems with many degrees of freedom, the solution of the eigenproblem is in many cases the most costly phase of the analysis. For this reason, alternate solution methods need to be considered. It is important that the method chosen for the analysis be efficient and that accurate results be obtainable. It is important that the method chosen for the analysis be efficient and that accurate results be obtainable. The load dependent Ritz vector method is presented as an alternative to the classical normal mode methods for obtaining dynamic responses of large space structures. A simplified model of a space station is used to compare results. Results show that the load dependent Ritz vector method predicts the dynamic response better than the classical normal mode method. Even though this alternate method is very promising, further studies are necessary to fully understand its attributes and limitations.
Generating relevant kinetic Monte Carlo catalogs using temperature accelerated dynamics with control over the accuracy

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

Chatterjee, Abhijit; Voter, Arthur

2009-01-01

We develop a variation of the temperature accelerated dynamics (TAD) method, called the p-TAD method, that efficiently generates an on-the-fly kinetic Monte Carlo (KMC) process catalog with control over the accuracy of the catalog. It is assumed that transition state theory is valid. The p-TAD method guarantees that processes relevant at the timescales of interest to the simulation are present in the catalog with a chosen confidence. A confidence measure associated with the process catalog is derived. The dynamics is then studied using the process catalog with the KMC method. Effective accuracy of a p-TAD calculation is derived when amore » KMC catalog is reused for conditions different from those the catalog was originally generated for. Different KMC catalog generation strategies that exploit the features of the p-TAD method and ensure higher accuracy and/or computational efficiency are presented. The accuracy and the computational requirements of the p-TAD method are assessed. Comparisons to the original TAD method are made. As an example, we study dynamics in sub-monolayer Ag/Cu(110) at the time scale of seconds using the p-TAD method. It is demonstrated that the p-TAD method overcomes several challenges plaguing the conventional KMC method.« less
Exact Solution of Gas Dynamics Equations Through Reduced Differential Transform and Sumudu Transform Linked with Pades Approximants

NASA Astrophysics Data System (ADS)

Rao, T. R. Ramesh

2018-04-01

In this paper, we study the analytical method based on reduced differential transform method coupled with sumudu transform through Pades approximants. The proposed method may be considered as alternative approach for finding exact solution of Gas dynamics equation in an effective manner. This method does not require any discretization, linearization and perturbation.
Recent applications of spectral methods in fluid dynamics

NASA Technical Reports Server (NTRS)

Zang, T. A.; Hussaini, M. Y.

1985-01-01

Origins of spectral methods, especially their relation to the method of weighted residuals, are surveyed. Basic Fourier and Chebyshev spectral concepts are reviewed and demonstrated through application to simple model problems. Both collocation and tau methods are considered. These techniques are then applied to a number of difficult, nonlinear problems of hyperbolic, parabolic, elliptic and mixzed type. Fluid dynamical applications are emphasized.
Nouvelles techniques pratiques pour la modelisation du comportement dynamique des systèmes eau-structure

NASA Astrophysics Data System (ADS)

Miquel, Benjamin

The dynamic or seismic behavior of hydraulic structures is, as for conventional structures, essential to assure protection of human lives. These types of analyses also aim at limiting structural damage caused by an earthquake to prevent rupture or collapse of the structure. The particularity of these hydraulic structures is that not only the internal displacements are caused by the earthquake, but also by the hydrodynamic loads resulting from fluid-structure interaction. This thesis reviews the existing complex and simplified methods to perform such dynamic analysis for hydraulic structures. For the complex existing methods, attention is placed on the difficulties arising from their use. Particularly, interest is given in this work on the use of transmitting boundary conditions to simulate the semi infinity of reservoirs. A procedure has been developed to estimate the error that these boundary conditions can introduce in finite element dynamic analysis. Depending on their formulation and location, we showed that they can considerably affect the response of such fluid-structure systems. For practical engineering applications, simplified procedures are still needed to evaluate the dynamic behavior of structures in contact with water. A review of the existing simplified procedures showed that these methods are based on numerous simplifications that can affect the prediction of the dynamic behavior of such systems. One of the main objectives of this thesis has been to develop new simplified methods that are more accurate than those existing. First, a new spectral analysis method has been proposed. Expressions for the fundamental frequency of fluid-structure systems, key parameter of spectral analysis, have been developed. We show that this new technique can easily be implemented in a spreadsheet or program, and that its calculation time is near instantaneous. When compared to more complex analytical or numerical method, this new procedure yields excellent prediction of the dynamic behavior of fluid-structure systems. Spectral analyses ignore the transient and oscillatory nature of vibrations. When such dynamic analyses show that some areas of the studied structure undergo excessive stresses, time history analyses allow a better estimate of the extent of these zones as well as a time notion of these excessive stresses. Furthermore, the existing spectral analyses methods for fluid-structure systems account only for the static effect of higher modes. Thought this can generally be sufficient for dams, for flexible structures the dynamic effect of these modes should be accounted for. New methods have been developed for fluid-structure systems to account for these observations as well as the flexibility of foundations. A first method was developed to study structures in contact with one or two finite or infinite water domains. This new technique includes flexibility of structures and foundations as well as the dynamic effect of higher vibration modes and variations of the levels of the water domains. Extension of this method was performed to study beam structures in contact with fluids. These new developments have also allowed extending existing analytical formulations of the dynamic properties of a dry beam to a new formulation that includes effect of fluid-structure interaction. The method yields a very good estimate of the dynamic behavior of beam-fluid systems or beam like structures in contact with fluid. Finally, a Modified Accelerogram Method (MAM) has been developed to modify the design earthquake into a new accelerogram that directly accounts for the effect of fluid-structure interaction. This new accelerogram can therefore be applied directly to the dry structure (i.e. without water) in order to calculate the dynamic response of the fluid-structure system. This original technique can include numerous parameters that influence the dynamic response of such systems and allows to treat analytically the fluid-structure interaction while keeping the advantages of finite element modeling.
Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations.

PubMed

Kandel, Saugat; Salomon-Ferrer, Romelia; Larsen, Adrien B; Jain, Abhinandan; Vaidehi, Nagarajan

2016-01-28

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential energy distortions encountered in constrained ICMD simulations of peptide molecules.
Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Kandel, Saugat; Salomon-Ferrer, Romelia; Larsen, Adrien B.; Jain, Abhinandan; Vaidehi, Nagarajan

2016-01-01

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential energy distortions encountered in constrained ICMD simulations of peptide molecules.
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.

PubMed

Crespo-Otero, Rachel; Barbatti, Mario

2018-05-16

Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.
Dynamic Optimization

NASA Technical Reports Server (NTRS)

Laird, Philip

1992-01-01

We distinguish static and dynamic optimization of programs: whereas static optimization modifies a program before runtime and is based only on its syntactical structure, dynamic optimization is based on the statistical properties of the input source and examples of program execution. Explanation-based generalization is a commonly used dynamic optimization method, but its effectiveness as a speedup-learning method is limited, in part because it fails to separate the learning process from the program transformation process. This paper describes a dynamic optimization technique called a learn-optimize cycle that first uses a learning element to uncover predictable patterns in the program execution and then uses an optimization algorithm to map these patterns into beneficial transformations. The technique has been used successfully for dynamic optimization of pure Prolog.
Method and apparatus for characterizing and enhancing the dynamic performance of machine tools

DOEpatents

Barkman, William E; Babelay, Jr., Edwin F

2013-12-17

Disclosed are various systems and methods for assessing and improving the capability of a machine tool. The disclosure applies to machine tools having at least one slide configured to move along a motion axis. Various patterns of dynamic excitation commands are employed to drive the one or more slides, typically involving repetitive short distance displacements. A quantification of a measurable merit of machine tool response to the one or more patterns of dynamic excitation commands is typically derived for the machine tool. Examples of measurable merits of machine tool performance include dynamic one axis positional accuracy of the machine tool, dynamic cross-axis stability of the machine tool, and dynamic multi-axis positional accuracy of the machine tool.
Ergodicity convergence test suggests telomere motion obeys fractional dynamics

NASA Astrophysics Data System (ADS)

Kepten, E.; Bronshtein, I.; Garini, Y.

2011-04-01

Anomalous diffusion, observed in many biological processes, is a generalized description of a wide variety of processes, all obeying the same law of mean-square displacement. Identifying the basic mechanisms of these observations is important for deducing the nature of the biophysical systems measured. We implement a previously suggested method for distinguishing between fractional Langevin dynamics, fractional Brownian motion, and continuous time random walk based on the ergodic nature of the data. We apply the method together with the recently suggested P-variation test and the displacement correlation to the lately measured dynamics of telomeres in the nucleus of mammalian cells and find strong evidence that the telomeres motion obeys fractional dynamics. The ergodic dynamics are observed experimentally to fit fractional Brownian or Langevin dynamics.
Dynamic properties of combustion instability in a lean premixed gas-turbine combustor.

PubMed

Gotoda, Hiroshi; Nikimoto, Hiroyuki; Miyano, Takaya; Tachibana, Shigeru

2011-03-01

We experimentally investigate the dynamic behavior of the combustion instability in a lean premixed gas-turbine combustor from the viewpoint of nonlinear dynamics. A nonlinear time series analysis in combination with a surrogate data method clearly reveals that as the equivalence ratio increases, the dynamic behavior of the combustion instability undergoes a significant transition from stochastic fluctuation to periodic oscillation through low-dimensional chaotic oscillation. We also show that a nonlinear forecasting method is useful for predicting the short-term dynamic behavior of the combustion instability in a lean premixed gas-turbine combustor, which has not been addressed in the fields of combustion science and physics.
Semantic Edge Based Disparity Estimation Using Adaptive Dynamic Programming for Binocular Sensors

PubMed Central

Zhu, Dongchen; Li, Jiamao; Wang, Xianshun; Peng, Jingquan; Shi, Wenjun; Zhang, Xiaolin

2018-01-01

Disparity calculation is crucial for binocular sensor ranging. The disparity estimation based on edges is an important branch in the research of sparse stereo matching and plays an important role in visual navigation. In this paper, we propose a robust sparse stereo matching method based on the semantic edges. Some simple matching costs are used first, and then a novel adaptive dynamic programming algorithm is proposed to obtain optimal solutions. This algorithm makes use of the disparity or semantic consistency constraint between the stereo images to adaptively search parameters, which can improve the robustness of our method. The proposed method is compared quantitatively and qualitatively with the traditional dynamic programming method, some dense stereo matching methods, and the advanced edge-based method respectively. Experiments show that our method can provide superior performance on the above comparison. PMID:29614028
Semantic Edge Based Disparity Estimation Using Adaptive Dynamic Programming for Binocular Sensors.

PubMed

Zhu, Dongchen; Li, Jiamao; Wang, Xianshun; Peng, Jingquan; Shi, Wenjun; Zhang, Xiaolin

2018-04-03

Disparity calculation is crucial for binocular sensor ranging. The disparity estimation based on edges is an important branch in the research of sparse stereo matching and plays an important role in visual navigation. In this paper, we propose a robust sparse stereo matching method based on the semantic edges. Some simple matching costs are used first, and then a novel adaptive dynamic programming algorithm is proposed to obtain optimal solutions. This algorithm makes use of the disparity or semantic consistency constraint between the stereo images to adaptively search parameters, which can improve the robustness of our method. The proposed method is compared quantitatively and qualitatively with the traditional dynamic programming method, some dense stereo matching methods, and the advanced edge-based method respectively. Experiments show that our method can provide superior performance on the above comparison.
Dynamic deformation measurement and analysis of active stressed lap using optical method

NASA Astrophysics Data System (ADS)

Zhang, Qican; Su, Xianyu; Liu, Yuankun; Xiang, Liqun

2007-12-01

The active stressed lap is the heart of polishing process. A novel non-contact optical method of dynamic deformation measurement and analysis of an active stressed lap is put forward. This method, based on structured illumination, is able to record full-field information of the bending and rotating stressed lap dynamically and continuously, while its profile is changed under computer control, and restore the whole process of lap deformation varied with time at different position and rotating angle. It has been verified by experiments that this proposed method will be helpful to the opticians to ensure the stressed lap as expected.

Algorithm for predicting the evolution of series of dynamics of complex systems in solving information problems

NASA Astrophysics Data System (ADS)

Kasatkina, T. I.; Dushkin, A. V.; Pavlov, V. A.; Shatovkin, R. R.

2018-03-01

In the development of information, systems and programming to predict the series of dynamics, neural network methods have recently been applied. They are more flexible, in comparison with existing analogues and are capable of taking into account the nonlinearities of the series. In this paper, we propose a modified algorithm for predicting the series of dynamics, which includes a method for training neural networks, an approach to describing and presenting input data, based on the prediction by the multilayer perceptron method. To construct a neural network, the values of a series of dynamics at the extremum points and time values corresponding to them, formed based on the sliding window method, are used as input data. The proposed algorithm can act as an independent approach to predicting the series of dynamics, and be one of the parts of the forecasting system. The efficiency of predicting the evolution of the dynamics series for a short-term one-step and long-term multi-step forecast by the classical multilayer perceptron method and a modified algorithm using synthetic and real data is compared. The result of this modification was the minimization of the magnitude of the iterative error that arises from the previously predicted inputs to the inputs to the neural network, as well as the increase in the accuracy of the iterative prediction of the neural network.
Application of the Finite Element Method to Rotary Wing Aeroelasticity

NASA Technical Reports Server (NTRS)

Straub, F. K.; Friedmann, P. P.

1982-01-01

A finite element method for the spatial discretization of the dynamic equations of equilibrium governing rotary-wing aeroelastic problems is presented. Formulation of the finite element equations is based on weighted Galerkin residuals. This Galerkin finite element method reduces algebraic manipulative labor significantly, when compared to the application of the global Galerkin method in similar problems. The coupled flap-lag aeroelastic stability boundaries of hingeless helicopter rotor blades in hover are calculated. The linearized dynamic equations are reduced to the standard eigenvalue problem from which the aeroelastic stability boundaries are obtained. The convergence properties of the Galerkin finite element method are studied numerically by refining the discretization process. Results indicate that four or five elements suffice to capture the dynamics of the blade with the same accuracy as the global Galerkin method.
Analysis of flexible aircraft longitudinal dynamics and handling qualities. Volume 1: Analysis methods

NASA Technical Reports Server (NTRS)

Waszak, M. R.; Schmidt, D. S.

1985-01-01

As aircraft become larger and lighter due to design requirements for increased payload and improved fuel efficiency, they will also become more flexible. For highly flexible vehicles, the handling qualities may not be accurately predicted by conventional methods. This study applies two analysis methods to a family of flexible aircraft in order to investigate how and when structural (especially dynamic aeroelastic) effects affect the dynamic characteristics of aircraft. The first type of analysis is an open loop model analysis technique. This method considers the effects of modal residue magnitudes on determining vehicle handling qualities. The second method is a pilot in the loop analysis procedure that considers several closed loop system characteristics. Volume 1 consists of the development and application of the two analysis methods described above.
A Stellar Dynamical Black Hole Mass for the Reverberation Mapped AGN NGC 5273

NASA Astrophysics Data System (ADS)

Batiste, Merida; Bentz, Misty C.; Valluri, Monica; Onken, Christopher A.

2018-01-01

We present preliminary results from stellar dynamical modeling of the mass of the central super-massive black hole (MBH) in the active galaxy NGC 5273. NGC 5273 is one of the few AGN with a secure MBH measurement from reverberation-mapping that is also nearby enough to measure MBH with stellar dynamical modeling. Dynamical modeling and reverberation-mapping are the two most heavily favored methods of direct MBH determination in the literature, however the specific limitations of each method means that there are very few galaxies for which both can be used. To date only two such galaxies, NGC 3227 and NGC 4151, have MBH determinations from both methods. Given this small sample size, it is not yet clear that the two methods give consistent results. Moreover, given the inherent uncertainties and potential systematic biases in each method, it is likewise unclear whether one method should be preferred over the other. This study is part of an ongoing project to increase the sample of galaxies with secure MBH measurements from both methods, so that a direct comparison may be made. NGC 5273 provides a particularly valuable comparison because it is free of kinematic substructure (e.g. the presence of a bar, as is the case for NGC 4151) which can complicate and potentially bias results from stellar dynamical modeling. I will discuss our current results as well as the advantages and limitations of each method, and the potential sources of systematic bias that may affect comparison between results.
A Method for Dynamic Risk Assessment and Management of Rockbursts in Drill and Blast Tunnels

NASA Astrophysics Data System (ADS)

Liu, Guo-Feng; Feng, Xia-Ting; Feng, Guang-Liang; Chen, Bing-Rui; Chen, Dong-Fang; Duan, Shu-Qian

2016-08-01

Focusing on the problems caused by rockburst hazards in deep tunnels, such as casualties, damage to construction equipment and facilities, construction schedule delays, and project cost increase, this research attempts to present a methodology for dynamic risk assessment and management of rockbursts in D&B tunnels. The basic idea of dynamic risk assessment and management of rockbursts is determined, and methods associated with each step in the rockburst risk assessment and management process are given, respectively. Among them, the main parts include a microseismic method for early warning the occurrence probability of rockburst risk, an estimation method that aims to assess potential consequences of rockburst risk, an evaluation method that utilizes a new quantitative index considering both occurrence probability and consequences for determining the level of rockburst risk, and the dynamic updating. Specifically, this research briefly describes the referenced microseismic method of warning rockburst, but focuses on the analysis of consequences and associated risk assessment and management of rockburst. Using the proposed method of risk assessment and management of rockburst, the occurrence probability, potential consequences, and the level of rockburst risk can be obtained in real-time during tunnel excavation, which contributes to the dynamic optimisation of risk mitigation measures and their application. The applicability of the proposed method has been verified by those cases from the Jinping II deep headrace and water drainage tunnels at depths of 1900-2525 m (with a length of 11.6 km in total for D&B tunnels).
Rupture Dynamics Simulation for Non-Planar fault by a Curved Grid Finite Difference Method

NASA Astrophysics Data System (ADS)

Zhang, Z.; Zhu, G.; Chen, X.

2011-12-01

We first implement the non-staggered finite difference method to solve the dynamic rupture problem, with split-node, for non-planar fault. Split-node method for dynamic simulation has been used widely, because of that it's more precise to represent the fault plane than other methods, for example, thick fault, stress glut and so on. The finite difference method is also a popular numeric method to solve kinematic and dynamic problem in seismology. However, previous works focus most of theirs eyes on the staggered-grid method, because of its simplicity and computational efficiency. However this method has its own disadvantage comparing to non-staggered finite difference method at some fact for example describing the boundary condition, especially the irregular boundary, or non-planar fault. Zhang and Chen (2006) proposed the MacCormack high order non-staggered finite difference method based on curved grids to precisely solve irregular boundary problem. Based upon on this non-staggered grid method, we make success of simulating the spontaneous rupture problem. The fault plane is a kind of boundary condition, which could be irregular of course. So it's convinced that we could simulate rupture process in the case of any kind of bending fault plane. We will prove this method is valid in the case of Cartesian coordinate first. In the case of bending fault, the curvilinear grids will be used.
An evaluation of dynamic mutuality measurements and methods in cyclic time series

NASA Astrophysics Data System (ADS)

Xia, Xiaohua; Huang, Guitian; Duan, Na

2010-12-01

Several measurements and techniques have been developed to detect dynamic mutuality and synchronicity of time series in econometrics. This study aims to compare the performances of five methods, i.e., linear regression, dynamic correlation, Markov switching models, concordance index and recurrence quantification analysis, through numerical simulations. We evaluate the abilities of these methods to capture structure changing and cyclicity in time series and the findings of this paper would offer guidance to both academic and empirical researchers. Illustration examples are also provided to demonstrate the subtle differences of these techniques.
Centaur feedline dynamics study using power spectral methods. [fundamental mode resonant frequencies of RL-10 oxygen and hydrogen feed lines

NASA Technical Reports Server (NTRS)

Lorenzo, C. F.

1974-01-01

Tests were conducted to determine the dynamic characteristics of the Centaur/RL-10 oxygen and hydrogen feedlines. The fundamental-mode resonant frequencies were determined by applying power spectral methods to noise-generated data from hot firings of the RL-10 engine. The effect of net positive suction pressure of the main feed pumps on resonant frequency characteristics was determined to be a straight-line relation. Power spectral methods were also used to determine the dynamic characteristics of the boost pumps.
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.
Hybrid Differential Dynamic Programming with Stochastic Search

NASA Technical Reports Server (NTRS)

Aziz, Jonathan; Parker, Jeffrey; Englander, Jacob A.

2016-01-01

Differential dynamic programming (DDP) has been demonstrated as a viable approach to low-thrust trajectory optimization, namely with the recent success of NASA's Dawn mission. The Dawn trajectory was designed with the DDP-based Static/Dynamic Optimal Control algorithm used in the Mystic software.1 Another recently developed method, Hybrid Differential Dynamic Programming (HDDP),2, 3 is a variant of the standard DDP formulation that leverages both first-order and second-order state transition matrices in addition to nonlinear programming (NLP) techniques. Areas of improvement over standard DDP include constraint handling, convergence properties, continuous dynamics, and multi-phase capability. DDP is a gradient based method and will converge to a solution nearby an initial guess. In this study, monotonic basin hopping (MBH) is employed as a stochastic search method to overcome this limitation, by augmenting the HDDP algorithm for a wider search of the solution space.
Local Descriptors of Dynamic and Nondynamic Correlation.

PubMed

Ramos-Cordoba, Eloy; Matito, Eduard

2017-06-13

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.
A simple, stable, and accurate linear tetrahedral finite element for transient, nearly, and fully incompressible solid dynamics: A dynamic variational multiscale approach [A simple, stable, and accurate tetrahedral finite element for transient, nearly incompressible, linear and nonlinear elasticity: A dynamic variational multiscale approach

DOE PAGES

Scovazzi, Guglielmo; Carnes, Brian; Zeng, Xianyi; ...

2015-11-12

Here, we propose a new approach for the stabilization of linear tetrahedral finite elements in the case of nearly incompressible transient solid dynamics computations. Our method is based on a mixed formulation, in which the momentum equation is complemented by a rate equation for the evolution of the pressure field, approximated with piece-wise linear, continuous finite element functions. The pressure equation is stabilized to prevent spurious pressure oscillations in computations. Incidentally, it is also shown that many stabilized methods previously developed for the static case do not generalize easily to transient dynamics. Extensive tests in the context of linear andmore » nonlinear elasticity are used to corroborate the claim that the proposed method is robust, stable, and accurate.« less
A simple, stable, and accurate linear tetrahedral finite element for transient, nearly, and fully incompressible solid dynamics: A dynamic variational multiscale approach [A simple, stable, and accurate tetrahedral finite element for transient, nearly incompressible, linear and nonlinear elasticity: A dynamic variational multiscale approach

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

Scovazzi, Guglielmo; Carnes, Brian; Zeng, Xianyi

Here, we propose a new approach for the stabilization of linear tetrahedral finite elements in the case of nearly incompressible transient solid dynamics computations. Our method is based on a mixed formulation, in which the momentum equation is complemented by a rate equation for the evolution of the pressure field, approximated with piece-wise linear, continuous finite element functions. The pressure equation is stabilized to prevent spurious pressure oscillations in computations. Incidentally, it is also shown that many stabilized methods previously developed for the static case do not generalize easily to transient dynamics. Extensive tests in the context of linear andmore » nonlinear elasticity are used to corroborate the claim that the proposed method is robust, stable, and accurate.« less
Multipole Vortex Blobs (MVB): Symplectic Geometry and Dynamics.

PubMed

Holm, Darryl D; Jacobs, Henry O

2017-01-01

Vortex blob methods are typically characterized by a regularization length scale, below which the dynamics are trivial for isolated blobs. In this article, we observe that the dynamics need not be trivial if one is willing to consider distributional derivatives of Dirac delta functionals as valid vorticity distributions. More specifically, a new singular vortex theory is presented for regularized Euler fluid equations of ideal incompressible flow in the plane. We determine the conditions under which such regularized Euler fluid equations may admit vorticity singularities which are stronger than delta functions, e.g., derivatives of delta functions. We also describe the symplectic geometry associated with these augmented vortex structures, and we characterize the dynamics as Hamiltonian. Applications to the design of numerical methods similar to vortex blob methods are also discussed. Such findings illuminate the rich dynamics which occur below the regularization length scale and enlighten our perspective on the potential for regularized fluid models to capture multiscale phenomena.
Dynamic Model Averaging in Large Model Spaces Using Dynamic Occam's Window.

PubMed

Onorante, Luca; Raftery, Adrian E

2016-01-01

Bayesian model averaging has become a widely used approach to accounting for uncertainty about the structural form of the model generating the data. When data arrive sequentially and the generating model can change over time, Dynamic Model Averaging (DMA) extends model averaging to deal with this situation. Often in macroeconomics, however, many candidate explanatory variables are available and the number of possible models becomes too large for DMA to be applied in its original form. We propose a new method for this situation which allows us to perform DMA without considering the whole model space, but using a subset of models and dynamically optimizing the choice of models at each point in time. This yields a dynamic form of Occam's window. We evaluate the method in the context of the problem of nowcasting GDP in the Euro area. We find that its forecasting performance compares well with that of other methods.
Dynamic Model Averaging in Large Model Spaces Using Dynamic Occam’s Window*

PubMed Central

Onorante, Luca; Raftery, Adrian E.

2015-01-01

Bayesian model averaging has become a widely used approach to accounting for uncertainty about the structural form of the model generating the data. When data arrive sequentially and the generating model can change over time, Dynamic Model Averaging (DMA) extends model averaging to deal with this situation. Often in macroeconomics, however, many candidate explanatory variables are available and the number of possible models becomes too large for DMA to be applied in its original form. We propose a new method for this situation which allows us to perform DMA without considering the whole model space, but using a subset of models and dynamically optimizing the choice of models at each point in time. This yields a dynamic form of Occam’s window. We evaluate the method in the context of the problem of nowcasting GDP in the Euro area. We find that its forecasting performance compares well with that of other methods. PMID:26917859
Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

DOE PAGES

Borreguero Calvo, Jose M.; Lynch, Vickie E.

2015-11-23

Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulationmore » due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.« less
2D-dynamic representation of DNA sequences as a graphical tool in bioinformatics

NASA Astrophysics Data System (ADS)

Bielińska-WaÌ§Ż, D.; WaÌ§Ż, P.

2016-10-01

2D-dynamic representation of DNA sequences is briefly reviewed. Some new examples of 2D-dynamic graphs which are the graphical tool of the method are shown. Using the examples of the complete genome sequences of the Zika virus it is shown that the present method can be applied for the study of the evolution of viral genomes.
Protein folding, protein structure and the origin of life: Theoretical methods and solutions of dynamical problems

NASA Technical Reports Server (NTRS)

Weaver, D. L.

1982-01-01

Theoretical methods and solutions of the dynamics of protein folding, protein aggregation, protein structure, and the origin of life are discussed. The elements of a dynamic model representing the initial stages of protein folding are presented. The calculation and experimental determination of the model parameters are discussed. The use of computer simulation for modeling protein folding is considered.
Longitudinal control of aircraft dynamics based on optimization of PID parameters

NASA Astrophysics Data System (ADS)

Deepa, S. N.; Sudha, G.

2016-03-01

Recent years many flight control systems and industries are employing PID controllers to improve the dynamic behavior of the characteristics. In this paper, PID controller is developed to improve the stability and performance of general aviation aircraft system. Designing the optimum PID controller parameters for a pitch control aircraft is important in expanding the flight safety envelope. Mathematical model is developed to describe the longitudinal pitch control of an aircraft. The PID controller is designed based on the dynamic modeling of an aircraft system. Different tuning methods namely Zeigler-Nichols method (ZN), Modified Zeigler-Nichols method, Tyreus-Luyben tuning, Astrom-Hagglund tuning methods are employed. The time domain specifications of different tuning methods are compared to obtain the optimum parameters value. The results prove that PID controller tuned by Zeigler-Nichols for aircraft pitch control dynamics is better in stability and performance in all conditions. Future research work of obtaining optimum PID controller parameters using artificial intelligence techniques should be carried out.

Editorial: Mathematical Methods and Modeling in Machine Fault Diagnosis

DOE PAGES

Yan, Ruqiang; Chen, Xuefeng; Li, Weihua; ...

2014-12-18

Modern mathematics has commonly been utilized as an effective tool to model mechanical equipment so that their dynamic characteristics can be studied analytically. This will help identify potential failures of mechanical equipment by observing change in the equipment’s dynamic parameters. On the other hand, dynamic signals are also important and provide reliable information about the equipment’s working status. Modern mathematics has also provided us with a systematic way to design and implement various signal processing methods, which are used to analyze these dynamic signals, and to enhance intrinsic signal components that are directly related to machine failures. This special issuemore » is aimed at stimulating not only new insights on mathematical methods for modeling but also recently developed signal processing methods, such as sparse decomposition with potential applications in machine fault diagnosis. Finally, the papers included in this special issue provide a glimpse into some of the research and applications in the field of machine fault diagnosis through applications of the modern mathematical methods.« less
Molecular dynamics coupled with a virtual system for effective conformational sampling.

PubMed

Hayami, Tomonori; Kasahara, Kota; Nakamura, Haruki; Higo, Junichi

2018-07-15

An enhanced conformational sampling method is proposed: virtual-system coupled canonical molecular dynamics (VcMD). Although VcMD enhances sampling along a reaction coordinate, this method is free from estimation of a canonical distribution function along the reaction coordinate. This method introduces a virtual system that does not necessarily obey a physical law. To enhance sampling the virtual system couples with a molecular system to be studied. Resultant snapshots produce a canonical ensemble. This method was applied to a system consisting of two short peptides in an explicit solvent. Conventional molecular dynamics simulation, which is ten times longer than VcMD, was performed along with adaptive umbrella sampling. Free-energy landscapes computed from the three simulations mutually converged well. The VcMD provided quicker association/dissociation motions of peptides than the conventional molecular dynamics did. The VcMD method is applicable to various complicated systems because of its methodological simplicity. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms☆

PubMed Central

Mori, Takaharu; Miyashita, Naoyuki; Im, Wonpil; Feig, Michael; Sugita, Yuji

2016-01-01

This paper reviews various enhanced conformational sampling methods and explicit/implicit solvent/membrane models, as well as their recent applications to the exploration of the structure and dynamics of membranes and membrane proteins. Molecular dynamics simulations have become an essential tool to investigate biological problems, and their success relies on proper molecular models together with efficient conformational sampling methods. The implicit representation of solvent/membrane environments is reasonable approximation to the explicit all-atom models, considering the balance between computational cost and simulation accuracy. Implicit models can be easily combined with replica-exchange molecular dynamics methods to explore a wider conformational space of a protein. Other molecular models and enhanced conformational sampling methods are also briefly discussed. As application examples, we introduce recent simulation studies of glycophorin A, phospholamban, amyloid precursor protein, and mixed lipid bilayers and discuss the accuracy and efficiency of each simulation model and method. This article is part of a Special Issue entitled: Membrane Proteins. Guest Editors: J.C. Gumbart and Sergei Noskov. PMID:26766517
Advanced superposition methods for high speed turbopump vibration analysis

NASA Technical Reports Server (NTRS)

Nielson, C. E.; Campany, A. D.

1981-01-01

The small, high pressure Mark 48 liquid hydrogen turbopump was analyzed and dynamically tested to determine the cause of high speed vibration at an operating speed of 92,400 rpm. This approaches the design point operating speed of 95,000 rpm. The initial dynamic analysis in the design stage and subsequent further analysis of the rotor only dynamics failed to predict the vibration characteristics found during testing. An advanced procedure for dynamics analysis was used in this investigation. The procedure involves developing accurate dynamic models of the rotor assembly and casing assembly by finite element analysis. The dynamically instrumented assemblies are independently rap tested to verify the analytical models. The verified models are then combined by modal superposition techniques to develop a completed turbopump model where dynamic characteristics are determined. The results of the dynamic testing and analysis obtained are presented and methods of moving the high speed vibration characteristics to speeds above the operating range are recommended. Recommendations for use of these advanced dynamic analysis procedures during initial design phases are given.
Design and fabrication of a multi-layered solid dynamic phantom: validation platform on methods for reducing scalp-hemodynamic effect from fNIRS signal

NASA Astrophysics Data System (ADS)

Kawaguchi, Hiroshi; Tanikawa, Yukari; Yamada, Toru

2017-02-01

Scalp hemodynamics contaminates the signals from functional near-infrared spectroscopy (fNIRS). Numerous methods have been proposed to reduce this contamination, but no golden standard has yet been established. Here we constructed a multi-layered solid phantom to experimentally validate such methods. This phantom comprises four layers corresponding to epidermides, dermis/skull (upper dynamic layer), cerebrospinal fluid and brain (lower dynamic layer) and the thicknesses of these layers were 0.3, 10, 1, and 50 mm, respectively. The epidermides and cerebrospinal fluid layers were made of polystyrene and an acrylic board, respectively. Both of these dynamic layers were made of epoxy resin. An infrared dye and titanium dioxide were mixed to match their absorption and reduced scattering coefficients (μa and μs', respectively) with those of biological tissues. The bases of both upper and lower dynamic layers have a slot for laterally sliding a bar that holds an absorber piece. This bar was laterally moved using a programmable stepping motor. The optical properties of dynamic layers were estimated based on the transmittance and reflectance using the Monte Carlo look-up table method. The estimated coefficients for lower and upper dynamic layers approximately coincided with those for biological tissues. We confirmed that the preliminary fNIRS measurement using the fabricated phantom showed that the signals from the brain layer were recovered if those from the dermis layer were completely removed from their mixture, indicating that the phantom is useful for evaluating methods for reducing the contamination of the signals from the scalp.
From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theories and Applications

NASA Astrophysics Data System (ADS)

Liang, Wenkel

This dissertation consists of two general parts: (I) developments of optimization algorithms (both nuclear and electronic degrees of freedom) for time-independent molecules and (II) novel methods, first-principle theories and applications in time dependent molecular structure modeling. In the first part, we discuss in specific two new algorithms for static geometry optimization, the eigenspace update (ESU) method in nonredundant internal coordinate that exhibits an enhanced performace with up to a factor of 3 savings in computational cost for large-sized molecular systems; the Car-Parrinello density matrix search (CP-DMS) method that enables direct minimization of the SCF energy as an effective alternative to conventional diagonalization approach. For the second part, we consider the time dependence and first presents two nonadiabatic dynamic studies that model laser controlled molecular photo-dissociation for qualitative understandings of intense laser-molecule interaction, using ab initio direct Ehrenfest dynamics scheme implemented with real-time time-dependent density functional theory (RT-TDDFT) approach developed in our group. Furthermore, we place our special interest on the nonadiabatic electronic dynamics in the ultrafast time scale, and presents (1) a novel technique that can not only obtain energies but also the electron densities of doubly excited states within a single determinant framework, by combining methods of CP-DMS with RT-TDDFT; (2) a solvated first-principles electronic dynamics method by incorporating the polarizable continuum solvation model (PCM) to RT-TDDFT, which is found to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. (3) applications of the PCM-RT-TDDFT method to study the intramolecular charge-transfer (CT) dynamics in a C60 derivative. Such work provides insights into the characteristics of ultrafast dynamics in photoexcited fullerene derivatives, and aids in the rational design for pre-dissociative exciton in the intramolecular CT process in organic solar cells.
Displaying R spatial statistics on Google dynamic maps with web applications created by Rwui

PubMed Central

2012-01-01

Background The R project includes a large variety of packages designed for spatial statistics. Google dynamic maps provide web based access to global maps and satellite imagery. We describe a method for displaying directly the spatial output from an R script on to a Google dynamic map. Methods This is achieved by creating a Java based web application which runs the R script and then displays the results on the dynamic map. In order to make this method easy to implement by those unfamiliar with programming Java based web applications, we have added the method to the options available in the R Web User Interface (Rwui) application. Rwui is an established web application for creating web applications for running R scripts. A feature of Rwui is that all the code for the web application being created is generated automatically so that someone with no knowledge of web programming can make a fully functional web application for running an R script in a matter of minutes. Results Rwui can now be used to create web applications that will display the results from an R script on a Google dynamic map. Results may be displayed as discrete markers and/or as continuous overlays. In addition, users of the web application may select regions of interest on the dynamic map with mouse clicks and the coordinates of the region of interest will automatically be made available for use by the R script. Conclusions This method of displaying R output on dynamic maps is designed to be of use in a number of areas. Firstly it allows statisticians, working in R and developing methods in spatial statistics, to easily visualise the results of applying their methods to real world data. Secondly, it allows researchers who are using R to study health geographics data, to display their results directly onto dynamic maps. Thirdly, by creating a web application for running an R script, a statistician can enable users entirely unfamiliar with R to run R coded statistical analyses of health geographics data. Fourthly, we envisage an educational role for such applications. PMID:22998945
Optimal Placement of Dynamic Var Sources by Using Empirical Controllability Covariance

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

Qi, Junjian; Huang, Weihong; Sun, Kai

In this paper, the empirical controllability covariance (ECC), which is calculated around the considered operating condition of a power system, is applied to quantify the degree of controllability of system voltages under specific dynamic var source locations. An optimal dynamic var source placement method addressing fault-induced delayed voltage recovery (FIDVR) issues is further formulated as an optimization problem that maximizes the determinant of ECC. The optimization problem is effectively solved by the NOMAD solver, which implements the mesh adaptive direct search algorithm. The proposed method is tested on an NPCC 140-bus system and the results show that the proposed methodmore » with fault specified ECC can solve the FIDVR issue caused by the most severe contingency with fewer dynamic var sources than the voltage sensitivity index (VSI)-based method. The proposed method with fault unspecified ECC does not depend on the settings of the contingency and can address more FIDVR issues than the VSI method when placing the same number of SVCs under different fault durations. It is also shown that the proposed method can help mitigate voltage collapse.« less
Molecular dynamics simulation of highly charged proteins: Comparison of the particle-particle particle-mesh and reaction field methods for the calculation of electrostatic interactions

PubMed Central

Gargallo, Raimundo; Hünenberger, Philippe H.; Avilés, Francesc X.; Oliva, Baldomero

2003-01-01

Molecular dynamics (MD) simulations of the activation domain of porcine procarboxypeptidase B (ADBp) were performed to examine the effect of using the particle-particle particle-mesh (P3M) or the reaction field (RF) method for calculating electrostatic interactions in simulations of highly charged proteins. Several structural, thermodynamic, and dynamic observables were derived from the MD trajectories, including estimated entropies and solvation free energies and essential dynamics (ED). The P3M method leads to slightly higher atomic positional fluctuations and deviations from the crystallographic structure, along with somewhat lower values of the total energy and solvation free energy. However, the ED analysis of the system leads to nearly identical results for both simulations. Because of the strong similarity between the results, both methods appear well suited for the simulation of highly charged globular proteins in explicit solvent. However, the lower computational demand of the RF method in the present implementation represents a clear advantage over the P3M method. PMID:14500874
Markov stochasticity coordinates

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

Eliazar, Iddo, E-mail: iddo.eliazar@intel.com

Markov dynamics constitute one of the most fundamental models of random motion between the states of a system of interest. Markov dynamics have diverse applications in many fields of science and engineering, and are particularly applicable in the context of random motion in networks. In this paper we present a two-dimensional gauging method of the randomness of Markov dynamics. The method–termed Markov Stochasticity Coordinates–is established, discussed, and exemplified. Also, the method is tweaked to quantify the stochasticity of the first-passage-times of Markov dynamics, and the socioeconomic equality and mobility in human societies.
A time domain inverse dynamic method for the end point tracking control of a flexible manipulator

NASA Technical Reports Server (NTRS)

Kwon, Dong-Soo; Book, Wayne J.

1991-01-01

The inverse dynamic equation of a flexible manipulator was solved in the time domain. By dividing the inverse system equation into the causal part and the anticausal part, we calculated the torque and the trajectories of all state variables for a given end point trajectory. The interpretation of this method in the frequency domain was explained in detail using the two-sided Laplace transform and the convolution integral. The open loop control of the inverse dynamic method shows an excellent result in simulation. For real applications, a practical control strategy is proposed by adding a feedback tracking control loop to the inverse dynamic feedforward control, and its good experimental performance is presented.
A durable and biocompatible ascorbic acid-based covalent coating method of polydimethylsiloxane for dynamic cell culture.

PubMed

Leivo, Joni; Virjula, Sanni; Vanhatupa, Sari; Kartasalo, Kimmo; Kreutzer, Joose; Miettinen, Susanna; Kallio, Pasi

2017-07-01

Polydimethylsiloxane (PDMS) is widely used in dynamic biological microfluidic applications. As a highly hydrophobic material, native PDMS does not support cell attachment and culture, especially in dynamic conditions. Previous covalent coating methods use glutaraldehyde (GA) which, however, is cytotoxic. This paper introduces a novel and simple method for binding collagen type I covalently on PDMS using ascorbic acid (AA) as a cross-linker instead of GA. We compare the novel method against physisorption and GA cross-linker-based methods. The coatings are characterized by immunostaining, contact angle measurement, atomic force microscopy and infrared spectroscopy, and evaluated in static and stretched human adipose stem cell (hASC) cultures up to 13 days. We found that AA can replace GA as a cross-linker in the covalent coating method and that the coating is durable after sonication and after 6 days of stretching. Furthermore, we show that hASCs attach and proliferate better on AA cross-linked samples compared with physisorbed or GA-based methods. Thus, in this paper, we provide a new PDMS coating method for studying cells, such as hASCs, in static and dynamic conditions. The proposed method is an important step in the development of PDMS-based devices in cell and tissue engineering applications. © 2017 The Author(s).
Application of singular value decomposition to structural dynamics systems with constraints

NASA Technical Reports Server (NTRS)

Juang, J.-N.; Pinson, L. D.

1985-01-01

Singular value decomposition is used to construct a coordinate transformation for a linear dynamic system subject to linear, homogeneous constraint equations. The method is compared with two commonly used methods, namely classical Gaussian elimination and Walton-Steeves approach. Although the classical method requires fewer numerical operations, the singular value decomposition method is more accurate and convenient in eliminating the dependent coordinates. Numerical examples are presented to demonstrate the application of the method.
On time discretizations for spectral methods. [numerical integration of Fourier and Chebyshev methods for dynamic partial differential equations

NASA Technical Reports Server (NTRS)

Gottlieb, D.; Turkel, E.

1980-01-01

New methods are introduced for the time integration of the Fourier and Chebyshev methods of solution for dynamic differential equations. These methods are unconditionally stable, even though no matrix inversions are required. Time steps are chosen by accuracy requirements alone. For the Fourier method both leapfrog and Runge-Kutta methods are considered. For the Chebyshev method only Runge-Kutta schemes are tested. Numerical calculations are presented to verify the analytic results. Applications to the shallow water equations are presented.
Development of a Rolling Dynamic Deflectometer for Continuous Deflection Testing of Pavements

DOT National Transportation Integrated Search

1998-05-01

A rolling dynamic deflectometer (RDD) was developed as a nondestructive method for determining continuous deflection profiles of pavements. Unlike other commonly used pavement testing methods, the RDD performs continuous rather than discrete measurem...
Transfer matrix method for dynamics modeling and independent modal space vibration control design of linear hybrid multibody system

NASA Astrophysics Data System (ADS)

Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun

2018-05-01

In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.
A dynamic integrated fault diagnosis method for power transformers.

PubMed

Gao, Wensheng; Bai, Cuifen; Liu, Tong

2015-01-01

In order to diagnose transformer fault efficiently and accurately, a dynamic integrated fault diagnosis method based on Bayesian network is proposed in this paper. First, an integrated fault diagnosis model is established based on the causal relationship among abnormal working conditions, failure modes, and failure symptoms of transformers, aimed at obtaining the most possible failure mode. And then considering the evidence input into the diagnosis model is gradually acquired and the fault diagnosis process in reality is multistep, a dynamic fault diagnosis mechanism is proposed based on the integrated fault diagnosis model. Different from the existing one-step diagnosis mechanism, it includes a multistep evidence-selection process, which gives the most effective diagnostic test to be performed in next step. Therefore, it can reduce unnecessary diagnostic tests and improve the accuracy and efficiency of diagnosis. Finally, the dynamic integrated fault diagnosis method is applied to actual cases, and the validity of this method is verified.
A Dynamic Integrated Fault Diagnosis Method for Power Transformers

PubMed Central

Gao, Wensheng; Liu, Tong

2015-01-01

In order to diagnose transformer fault efficiently and accurately, a dynamic integrated fault diagnosis method based on Bayesian network is proposed in this paper. First, an integrated fault diagnosis model is established based on the causal relationship among abnormal working conditions, failure modes, and failure symptoms of transformers, aimed at obtaining the most possible failure mode. And then considering the evidence input into the diagnosis model is gradually acquired and the fault diagnosis process in reality is multistep, a dynamic fault diagnosis mechanism is proposed based on the integrated fault diagnosis model. Different from the existing one-step diagnosis mechanism, it includes a multistep evidence-selection process, which gives the most effective diagnostic test to be performed in next step. Therefore, it can reduce unnecessary diagnostic tests and improve the accuracy and efficiency of diagnosis. Finally, the dynamic integrated fault diagnosis method is applied to actual cases, and the validity of this method is verified. PMID:25685841
High effective inverse dynamics modelling for dual-arm robot

NASA Astrophysics Data System (ADS)

Shen, Haoyu; Liu, Yanli; Wu, Hongtao

2018-05-01

To deal with the problem of inverse dynamics modelling for dual arm robot, a recursive inverse dynamics modelling method based on decoupled natural orthogonal complement is presented. In this model, the concepts and methods of Decoupled Natural Orthogonal Complement matrices are used to eliminate the constraint forces in the Newton-Euler kinematic equations, and the screws is used to express the kinematic and dynamics variables. On this basis, the paper has developed a special simulation program with symbol software of Mathematica and conducted a simulation research on the a dual-arm robot. Simulation results show that the proposed method based on decoupled natural orthogonal complement can save an enormous amount of CPU time that was spent in computing compared with the recursive Newton-Euler kinematic equations and the results is correct and reasonable, which can verify the reliability and efficiency of the method.
Dynamical Bayesian inference of time-evolving interactions: From a pair of coupled oscillators to networks of oscillators

NASA Astrophysics Data System (ADS)

Duggento, Andrea; Stankovski, Tomislav; McClintock, Peter V. E.; Stefanovska, Aneta

2012-12-01

Living systems have time-evolving interactions that, until recently, could not be identified accurately from recorded time series in the presence of noise. Stankovski [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.109.024101 109, 024101 (2012)] introduced a method based on dynamical Bayesian inference that facilitates the simultaneous detection of time-varying synchronization, directionality of influence, and coupling functions. It can distinguish unsynchronized dynamics from noise-induced phase slips. The method is based on phase dynamics, with Bayesian inference of the time-evolving parameters being achieved by shaping the prior densities to incorporate knowledge of previous samples. We now present the method in detail using numerically generated data, data from an analog electronic circuit, and cardiorespiratory data. We also generalize the method to encompass networks of interacting oscillators and thus demonstrate its applicability to small-scale networks.

Exploring RNA structure and dynamics through enhanced sampling simulations.

PubMed

Mlýnský, Vojtěch; Bussi, Giovanni

2018-04-01

RNA function is intimately related to its structural dynamics. Molecular dynamics simulations are useful for exploring biomolecular flexibility but are severely limited by the accessible timescale. Enhanced sampling methods allow this timescale to be effectively extended in order to probe biologically relevant conformational changes and chemical reactions. Here, we review the role of enhanced sampling techniques in the study of RNA systems. We discuss the challenges and promises associated with the application of these methods to force-field validation, exploration of conformational landscapes and ion/ligand-RNA interactions, as well as catalytic pathways. Important technical aspects of these methods, such as the choice of the biased collective variables and the analysis of multi-replica simulations, are examined in detail. Finally, a perspective on the role of these methods in the characterization of RNA dynamics is provided. Copyright © 2018 Elsevier Ltd. All rights reserved.
Adaptive Event-Triggered Control Based on Heuristic Dynamic Programming for Nonlinear Discrete-Time Systems.

PubMed

Dong, Lu; Zhong, Xiangnan; Sun, Changyin; He, Haibo

2017-07-01

This paper presents the design of a novel adaptive event-triggered control method based on the heuristic dynamic programming (HDP) technique for nonlinear discrete-time systems with unknown system dynamics. In the proposed method, the control law is only updated when the event-triggered condition is violated. Compared with the periodic updates in the traditional adaptive dynamic programming (ADP) control, the proposed method can reduce the computation and transmission cost. An actor-critic framework is used to learn the optimal event-triggered control law and the value function. Furthermore, a model network is designed to estimate the system state vector. The main contribution of this paper is to design a new trigger threshold for discrete-time systems. A detailed Lyapunov stability analysis shows that our proposed event-triggered controller can asymptotically stabilize the discrete-time systems. Finally, we test our method on two different discrete-time systems, and the simulation results are included.
Bio-inspired method to obtain multifunctional dynamic nanocomposites

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

Kushner, Aaron M.; Guan, Zhibin; Williams, Gregory

A method for a polymeric or nanocomposite material. The method includes assembling a multiphase hard-soft structure, where the structure includes a hard micro- or nano-phase, and a soft micro- or nano-phase that includes a polymeric scaffold. In the method, the polymeric scaffold includes dynamically interacting motifs and has a glass transition temperature (T.sub.g) lower than the intended operating temperature of the material.
SWECS tower dynamics analysis methods and results

NASA Technical Reports Server (NTRS)

Wright, A. D.; Sexton, J. H.; Butterfield, C. P.; Thresher, R. M.

1981-01-01

Several different tower dynamics analysis methods and computer codes were used to determine the natural frequencies and mode shapes of both guyed and freestanding wind turbine towers. These analysis methods are described and the results for two types of towers, a guyed tower and a freestanding tower, are shown. The advantages and disadvantages in the use of and the accuracy of each method are also described.
Spectral methods for CFD

NASA Technical Reports Server (NTRS)

Zang, Thomas A.; Streett, Craig L.; Hussaini, M. Yousuff

1989-01-01

One of the objectives of these notes is to provide a basic introduction to spectral methods with a particular emphasis on applications to computational fluid dynamics. Another objective is to summarize some of the most important developments in spectral methods in the last two years. The fundamentals of spectral methods for simple problems will be covered in depth, and the essential elements of several fluid dynamical applications will be sketched.
Comparison of quantitatively analyzed dynamic area-detector CT using various mathematic methods with FDG PET/CT in management of solitary pulmonary nodules.

PubMed

Ohno, Yoshiharu; Nishio, Mizuho; Koyama, Hisanobu; Fujisawa, Yasuko; Yoshikawa, Takeshi; Matsumoto, Sumiaki; Sugimura, Kazuro

2013-06-01

The objective of our study was to prospectively compare the capability of dynamic area-detector CT analyzed with different mathematic methods and PET/CT in the management of pulmonary nodules. Fifty-two consecutive patients with 96 pulmonary nodules underwent dynamic area-detector CT, PET/CT, and microbacterial or pathologic examinations. All nodules were classified into the following groups: malignant nodules (n = 57), benign nodules with low biologic activity (n = 15), and benign nodules with high biologic activity (n = 24). On dynamic area-detector CT, the total, pulmonary arterial, and systemic arterial perfusions were calculated using the dual-input maximum slope method; perfusion was calculated using the single-input maximum slope method; and extraction fraction and blood volume (BV) were calculated using the Patlak plot method. All indexes were statistically compared among the three nodule groups. Then, receiver operating characteristic analyses were used to compare the diagnostic capabilities of the maximum standardized uptake value (SUVmax) and each perfusion parameter having a significant difference between malignant and benign nodules. Finally, the diagnostic performances of the indexes were compared by means of the McNemar test. No adverse effects were observed in this study. All indexes except extraction fraction and BV, both of which were calculated using the Patlak plot method, showed significant differences among the three groups (p < 0.05). Areas under the curve of total perfusion calculated using the dual-input method, pulmonary arterial perfusion calculated using the dual-input method, and perfusion calculated using the single-input method were significantly larger than that of SUVmax (p < 0.05). The accuracy of total perfusion (83.3%) was significantly greater than the accuracy of the other indexes: pulmonary arterial perfusion (72.9%, p < 0.05), systemic arterial perfusion calculated using the dual-input method (69.8%, p < 0.05), perfusion (66.7%, p < 0.05), and SUVmax (60.4%, p < 0.05). Dynamic area-detector CT analyzed using the dual-input maximum slope method has better potential for the diagnosis of pulmonary nodules than dynamic area-detector CT analyzed using other methods and than PET/CT.
Preface of the "Symposium on Mathematical Models and Methods to investigate Heterogeneity in Cell and Cell Population Biology"

NASA Astrophysics Data System (ADS)

Clairambault, Jean

2016-06-01

This session investigates hot topics related to mathematical representations of cell and cell population dynamics in biology and medicine, in particular, but not only, with applications to cancer. Methods in mathematical modelling and analysis, and in statistical inference using single-cell and cell population data, should contribute to focus this session on heterogeneity in cell populations. Among other methods are proposed: a) Intracellular protein dynamics and gene regulatory networks using ordinary/partial/delay differential equations (ODEs, PDEs, DDEs); b) Representation of cell population dynamics using agent-based models (ABMs) and/or PDEs; c) Hybrid models and multiscale models to integrate single-cell dynamics into cell population behaviour; d) Structured cell population dynamics and asymptotic evolution w.r.t. relevant traits; e) Heterogeneity in cancer cell populations: origin, evolution, phylogeny and methods of reconstruction; f) Drug resistance as an evolutionary phenotype: predicting and overcoming it in therapeutics; g) Theoretical therapeutic optimisation of combined drug treatments in cancer cell populations and in populations of other organisms, such as bacteria.
Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system

NASA Astrophysics Data System (ADS)

Kong, Fantai; Longo, Roberto C.; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae

2017-11-01

To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO2. A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li2CoO2 and Li-deficient LiCo2O4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.
Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system.

PubMed

Kong, Fantai; Longo, Roberto C; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae

2017-11-29

To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO 2 . A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li 2 CoO 2 and Li-deficient LiCo 2 O 4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.
Analysis of Nonlinear Dynamics by Square Matrix Method

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

Yu, Li Hua

The nonlinear dynamics of a system with periodic structure can be analyzed using a square matrix. In this paper, we show that because the special property of the square matrix constructed for nonlinear dynamics, we can reduce the dimension of the matrix from the original large number for high order calculation to low dimension in the first step of the analysis. Then a stable Jordan decomposition is obtained with much lower dimension. The transformation to Jordan form provides an excellent action-angle approximation to the solution of the nonlinear dynamics, in good agreement with trajectories and tune obtained from tracking. Andmore » more importantly, the deviation from constancy of the new action-angle variable provides a measure of the stability of the phase space trajectories and their tunes. Thus the square matrix provides a novel method to optimize the nonlinear dynamic system. The method is illustrated by many examples of comparison between theory and numerical simulation. Finally, in particular, we show that the square matrix method can be used for optimization to reduce the nonlinearity of a system.« less
Dynamic Calibration and Verification Device of Measurement System for Dynamic Characteristic Coefficients of Sliding Bearing

PubMed Central

Chen, Runlin; Wei, Yangyang; Shi, Zhaoyang; Yuan, Xiaoyang

2016-01-01

The identification accuracy of dynamic characteristics coefficients is difficult to guarantee because of the errors of the measurement system itself. A novel dynamic calibration method of measurement system for dynamic characteristics coefficients is proposed in this paper to eliminate the errors of the measurement system itself. Compared with the calibration method of suspension quality, this novel calibration method is different because the verification device is a spring-mass system, which can simulate the dynamic characteristics of sliding bearing. The verification device is built, and the calibration experiment is implemented in a wide frequency range, in which the bearing stiffness is simulated by the disc springs. The experimental results show that the amplitude errors of this measurement system are small in the frequency range of 10 Hz–100 Hz, and the phase errors increase along with the increasing of frequency. It is preliminarily verified by the simulated experiment of dynamic characteristics coefficients identification in the frequency range of 10 Hz–30 Hz that the calibration data in this frequency range can support the dynamic characteristics test of sliding bearing in this frequency range well. The bearing experiments in greater frequency ranges need higher manufacturing and installation precision of calibration device. Besides, the processes of calibration experiments should be improved. PMID:27483283
Multi-Scale Compositionality: Identifying the Compositional Structures of Social Dynamics Using Deep Learning

PubMed Central

Peng, Huan-Kai; Marculescu, Radu

2015-01-01

Objective Social media exhibit rich yet distinct temporal dynamics which cover a wide range of different scales. In order to study this complex dynamics, two fundamental questions revolve around (1) the signatures of social dynamics at different time scales, and (2) the way in which these signatures interact and form higher-level meanings. Method In this paper, we propose the Recursive Convolutional Bayesian Model (RCBM) to address both of these fundamental questions. The key idea behind our approach consists of constructing a deep-learning framework using specialized convolution operators that are designed to exploit the inherent heterogeneity of social dynamics. RCBM’s runtime and convergence properties are guaranteed by formal analyses. Results Experimental results show that the proposed method outperforms the state-of-the-art approaches both in terms of solution quality and computational efficiency. Indeed, by applying the proposed method on two social network datasets, Twitter and Yelp, we are able to identify the compositional structures that can accurately characterize the complex social dynamics from these two social media. We further show that identifying these patterns can enable new applications such as anomaly detection and improved social dynamics forecasting. Finally, our analysis offers new insights on understanding and engineering social media dynamics, with direct applications to opinion spreading and online content promotion. PMID:25830775
Quantification of tumor mobility during the breathing cycle using 3D dynamic MRI

NASA Astrophysics Data System (ADS)

Schoebinger, Max; Plathow, Christian; Wolf, Ivo; Kauczor, Hans-Ulrich; Meinzer, Hans-Peter

2006-03-01

Respiration causes movement and shape changes in thoracic tumors, which has a direct influence on the radio-therapy planning process. Current methods for the estimation of tumor mobility are either two-dimensional (fluoroscopy, 2D dynamic MRI) or based on radiation (3D (+t) CT, implanted gold markers). With current advances in dynamic MRI acquisition, 3D+t image sequences of the thorax can be acquired covering the thorax over the whole breathing cycle. In this work, methods are presented for the interactive segmentation of tumors in dynamic images, the calculation of tumor trajectories, dynamic tumor volumetry and dynamic tumor rotation/deformation based on 3D dynamic MRI. For volumetry calculation, a set of 21 related partial volume correcting volumetry algorithms has been evaluated based on tumor surrogates. Conventional volumetry based on voxel counting yielded a root mean square error of 29% compared to a root mean square error of 11% achieved by the algorithm performing best among the different volumetry methods. The new workflow has been applied to a set of 26 patients. Preliminary results indicate, that 3D dynamic MRI reveals important aspects of tumor behavior during the breathing cycle. This might imply the possibility to further improve high-precision radiotherapy techniques.
Drama in Dynamics: Boom, Splash, and Speed

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

Netzloff, Heather Marie

2004-12-19

The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics calculations allow the simulation of time-dependent phenomena. This facilitates both comparisons with experimental data and the prediction and interpretation of details not easily obtainable from experiments. Simulations thus provide a direct link between theory and experiment, between microscopic details of a system and macroscopic observed properties. Many types of dynamics calculations exist. The most important distinction between the methods and the decision of which method to use can be described in terms of the size and type of molecule/reaction under consideration and the type andmore » level of accuracy required in the final properties of interest. These considerations must be balanced with available computational codes and resources as simulations to mimic ''real-life'' may require many time steps. As indicated in the title, the theme of this thesis is dynamics. The goal is to utilize the best type of dynamics for the system under study while trying to perform dynamics in the most accurate way possible. As a quantum chemist, this involves some level of first principles calculations by default. Very accurate calculations of small molecules and molecular systems are now possible with relatively high-level ab initio quantum chemistry. For example, a quantum chemical potential energy surface (PES) can be developed ''on-the-fly'' with dynamic reaction path (DRP) methods. In this way a classical trajectory is developed without prior knowledge of the PES. In order to treat solvation processes and the condensed phase, large numbers of molecules are required, especially in predicting bulk behavior. The Effective Fragment Potential (EFP) method for solvation decreases the cost of a fully quantum mechanical calculation by dividing a chemical system into an ab initio region that contains the solute and an ''effective fragment'' region that contains the remaining solvent molecules. But, despite the reduced cost relative to fully QM calculations, the EFP method, due to its complex, QM-based potential, does require more computation time than simple interaction potentials, especially when the method is used for large scale molecular dynamics simulations. Thus, the EFP method was parallelized to facilitate these calculations within the quantum chemistry program GAMESS. The EFP method provides relative energies and structures that are in excellent agreement with the analogous fully quantum results for small water clusters. The ability of the method to predict bulk water properties with a comparable accuracy is assessed by performing EFP molecular dynamics simulations. Molecular dynamics simulations can provide properties that are directly comparable with experimental results, for example radial distribution functions. The molecular PES is a fundamental starting point for chemical reaction dynamics. Many methods can be used to obtain a PES; for example, assuming a global functional form for the PES or, as mentioned above, performing ''on-the-fly'' dynamics with Al or semi-empirical calculations at every molecular configuration. But as the size of the system grows, using electronic structure theory to build a PES and, therefore, study reaction dynamics becomes virtually impossible. The program Grow builds a PES as an interpolation of Al data; the goal is to attempt to produce an accurate PES with the smallest number of Al calculations. The Grow-GAMESS interface was developed to obtain the Al data from GAMESS. Classical or quantum dynamics can be performed on the resulting surface. The interface includes the novel capability to build multi-reference PESs; these types of calculations are applicable to problems ranging from atmospheric chemistry to photochemical reaction mechanisms in organic and inorganic chemistry to fundamental biological phenomena such as photosynthesis.« less
The Discontinuous Galerkin Method for the Multiscale Modeling of Dynamics of Crystalline Solids

DTIC Science & Technology

2007-08-26

number. 1. REPORT DATE 26 AUG 2007 2 . REPORT TYPE 3. DATES COVERED 00-00-2007 to 00-00-2007 4. TITLE AND SUBTITLE The Discontinuous Galerkin...Dynamics method (MAAD) [ 2 ], the bridging scale method [47], the bridging domain methods [48], the heterogeneous multiscale method (HMM) [23, 36, 24], and...method consists of three components, 1. a macro solver for the continuum model, 2 . a micro solver to equilibrate the atomistic system locally to the appro
Statistical inference for noisy nonlinear ecological dynamic systems.

PubMed

Wood, Simon N

2010-08-26

Chaotic ecological dynamic systems defy conventional statistical analysis. Systems with near-chaotic dynamics are little better. Such systems are almost invariably driven by endogenous dynamic processes plus demographic and environmental process noise, and are only observable with error. Their sensitivity to history means that minute changes in the driving noise realization, or the system parameters, will cause drastic changes in the system trajectory. This sensitivity is inherited and amplified by the joint probability density of the observable data and the process noise, rendering it useless as the basis for obtaining measures of statistical fit. Because the joint density is the basis for the fit measures used by all conventional statistical methods, this is a major theoretical shortcoming. The inability to make well-founded statistical inferences about biological dynamic models in the chaotic and near-chaotic regimes, other than on an ad hoc basis, leaves dynamic theory without the methods of quantitative validation that are essential tools in the rest of biological science. Here I show that this impasse can be resolved in a simple and general manner, using a method that requires only the ability to simulate the observed data on a system from the dynamic model about which inferences are required. The raw data series are reduced to phase-insensitive summary statistics, quantifying local dynamic structure and the distribution of observations. Simulation is used to obtain the mean and the covariance matrix of the statistics, given model parameters, allowing the construction of a 'synthetic likelihood' that assesses model fit. This likelihood can be explored using a straightforward Markov chain Monte Carlo sampler, but one further post-processing step returns pure likelihood-based inference. I apply the method to establish the dynamic nature of the fluctuations in Nicholson's classic blowfly experiments.
Principal process analysis of biological models.

PubMed

Casagranda, Stefano; Touzeau, Suzanne; Ropers, Delphine; Gouzé, Jean-Luc

2018-06-14

Understanding the dynamical behaviour of biological systems is challenged by their large number of components and interactions. While efforts have been made in this direction to reduce model complexity, they often prove insufficient to grasp which and when model processes play a crucial role. Answering these questions is fundamental to unravel the functioning of living organisms. We design a method for dealing with model complexity, based on the analysis of dynamical models by means of Principal Process Analysis. We apply the method to a well-known model of circadian rhythms in mammals. The knowledge of the system trajectories allows us to decompose the system dynamics into processes that are active or inactive with respect to a certain threshold value. Process activities are graphically represented by Boolean and Dynamical Process Maps. We detect model processes that are always inactive, or inactive on some time interval. Eliminating these processes reduces the complex dynamics of the original model to the much simpler dynamics of the core processes, in a succession of sub-models that are easier to analyse. We quantify by means of global relative errors the extent to which the simplified models reproduce the main features of the original system dynamics and apply global sensitivity analysis to test the influence of model parameters on the errors. The results obtained prove the robustness of the method. The analysis of the sub-model dynamics allows us to identify the source of circadian oscillations. We find that the negative feedback loop involving proteins PER, CRY, CLOCK-BMAL1 is the main oscillator, in agreement with previous modelling and experimental studies. In conclusion, Principal Process Analysis is a simple-to-use method, which constitutes an additional and useful tool for analysing the complex dynamical behaviour of biological systems.
Accurate detection of hierarchical communities in complex networks based on nonlinear dynamical evolution

NASA Astrophysics Data System (ADS)

Zhuo, Zhao; Cai, Shi-Min; Tang, Ming; Lai, Ying-Cheng

2018-04-01

One of the most challenging problems in network science is to accurately detect communities at distinct hierarchical scales. Most existing methods are based on structural analysis and manipulation, which are NP-hard. We articulate an alternative, dynamical evolution-based approach to the problem. The basic principle is to computationally implement a nonlinear dynamical process on all nodes in the network with a general coupling scheme, creating a networked dynamical system. Under a proper system setting and with an adjustable control parameter, the community structure of the network would "come out" or emerge naturally from the dynamical evolution of the system. As the control parameter is systematically varied, the community hierarchies at different scales can be revealed. As a concrete example of this general principle, we exploit clustered synchronization as a dynamical mechanism through which the hierarchical community structure can be uncovered. In particular, for quite arbitrary choices of the nonlinear nodal dynamics and coupling scheme, decreasing the coupling parameter from the global synchronization regime, in which the dynamical states of all nodes are perfectly synchronized, can lead to a weaker type of synchronization organized as clusters. We demonstrate the existence of optimal choices of the coupling parameter for which the synchronization clusters encode accurate information about the hierarchical community structure of the network. We test and validate our method using a standard class of benchmark modular networks with two distinct hierarchies of communities and a number of empirical networks arising from the real world. Our method is computationally extremely efficient, eliminating completely the NP-hard difficulty associated with previous methods. The basic principle of exploiting dynamical evolution to uncover hidden community organizations at different scales represents a "game-change" type of approach to addressing the problem of community detection in complex networks.
Stochastic dynamics and combinatorial optimization

NASA Astrophysics Data System (ADS)

Ovchinnikov, Igor V.; Wang, Kang L.

2017-11-01

Natural dynamics is often dominated by sudden nonlinear processes such as neuroavalanches, gamma-ray bursts, solar flares, etc., that exhibit scale-free statistics much in the spirit of the logarithmic Ritcher scale for earthquake magnitudes. On phase diagrams, stochastic dynamical systems (DSs) exhibiting this type of dynamics belong to the finite-width phase (N-phase for brevity) that precedes ordinary chaotic behavior and that is known under such names as noise-induced chaos, self-organized criticality, dynamical complexity, etc. Within the recently proposed supersymmetric theory of stochastic dynamics, the N-phase can be roughly interpreted as the noise-induced “overlap” between integrable and chaotic deterministic dynamics. As a result, the N-phase dynamics inherits the properties of the both. Here, we analyze this unique set of properties and conclude that the N-phase DSs must naturally be the most efficient optimizers: on one hand, N-phase DSs have integrable flows with well-defined attractors that can be associated with candidate solutions and, on the other hand, the noise-induced attractor-to-attractor dynamics in the N-phase is effectively chaotic or aperiodic so that a DS must avoid revisiting solutions/attractors thus accelerating the search for the best solution. Based on this understanding, we propose a method for stochastic dynamical optimization using the N-phase DSs. This method can be viewed as a hybrid of the simulated and chaotic annealing methods. Our proposition can result in a new generation of hardware devices for efficient solution of various search and/or combinatorial optimization problems.
Interfacial gauge methods for incompressible fluid dynamics

DOE PAGES

Saye, R.

2016-06-10

Designing numerical methods for incompressible fluid flow involving moving interfaces, for example, in the computational modeling of bubble dynamics, swimming organisms, or surface waves, presents challenges due to the coupling of interfacial forces with incompressibility constraints. A class of methods, denoted interfacial gauge methods, is introduced for computing solutions to the corresponding incompressible Navier-Stokes equations. These methods use a type of "gauge freedom" to reduce the numerical coupling between fluid velocity, pressure, and interface position, allowing high-order accurate numerical methods to be developed more easily. Making use of an implicit mesh discontinuous Galerkin framework, developed in tandem with this work,more » high-order results are demonstrated, including surface tension dynamics in which fluid velocity, pressure, and interface geometry are computed with fourth-order spatial accuracy in the maximum norm. Applications are demonstrated with two-phase fluid flow displaying fine-scaled capillary wave dynamics, rigid body fluid-structure interaction, and a fluid-jet free surface flow problem exhibiting vortex shedding induced by a type of Plateau-Rayleigh instability. The developed methods can be generalized to other types of interfacial flow and facilitate precise computation of complex fluid interface phenomena.« less

Wavelength selection for portable noninvasive blood component measurement system based on spectral difference coefficient and dynamic spectrum

NASA Astrophysics Data System (ADS)

Feng, Ximeng; Li, Gang; Yu, Haixia; Wang, Shaohui; Yi, Xiaoqing; Lin, Ling

2018-03-01

Noninvasive blood component analysis by spectroscopy has been a hotspot in biomedical engineering in recent years. Dynamic spectrum provides an excellent idea for noninvasive blood component measurement, but studies have been limited to the application of broadband light sources and high-resolution spectroscopy instruments. In order to remove redundant information, a more effective wavelength selection method has been presented in this paper. In contrast to many common wavelength selection methods, this method is based on sensing mechanism which has a clear mechanism and can effectively avoid the noise from acquisition system. The spectral difference coefficient was theoretically proved to have a guiding significance for wavelength selection. After theoretical analysis, the multi-band spectral difference coefficient-wavelength selection method combining with the dynamic spectrum was proposed. An experimental analysis based on clinical trial data from 200 volunteers has been conducted to illustrate the effectiveness of this method. The extreme learning machine was used to develop the calibration models between the dynamic spectrum data and hemoglobin concentration. The experiment result shows that the prediction precision of hemoglobin concentration using multi-band spectral difference coefficient-wavelength selection method is higher compared with other methods.
Finite temperature dynamics of a Holstein polaron: The thermo-field dynamics approach

NASA Astrophysics Data System (ADS)

Chen, Lipeng; Zhao, Yang

2017-12-01

Combining the multiple Davydov D2 Ansatz with the method of thermo-field dynamics, we study finite temperature dynamics of a Holstein polaron on a lattice. It has been demonstrated, using the hierarchy equations of motion method as a benchmark, that our approach provides an efficient, robust description of finite temperature dynamics of the Holstein polaron in the simultaneous presence of diagonal and off-diagonal exciton-phonon coupling. The method of thermo-field dynamics handles temperature effects in the Hilbert space with key numerical advantages over other treatments of finite-temperature dynamics based on quantum master equations in the Liouville space or wave function propagation with Monte Carlo importance sampling. While for weak to moderate diagonal coupling temperature increases inhibit polaron mobility, it is found that off-diagonal coupling induces phonon-assisted transport that dominates at high temperatures. Results on the mean square displacements show that band-like transport features dominate the diagonal coupling cases, and there exists a crossover from band-like to hopping transport with increasing temperature when including off-diagonal coupling. As a proof of concept, our theory provides a unified treatment of coherent and incoherent transport in molecular crystals and is applicable to any temperature.
Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

PubMed Central

Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

2016-01-01

The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation. PMID:27452115
Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

NASA Astrophysics Data System (ADS)

Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

2016-07-01

The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation.
Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

PubMed

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.
A Sensor Dynamic Measurement Error Prediction Model Based on NAPSO-SVM.

PubMed

Jiang, Minlan; Jiang, Lan; Jiang, Dingde; Li, Fei; Song, Houbing

2018-01-15

Dynamic measurement error correction is an effective way to improve sensor precision. Dynamic measurement error prediction is an important part of error correction, and support vector machine (SVM) is often used for predicting the dynamic measurement errors of sensors. Traditionally, the SVM parameters were always set manually, which cannot ensure the model's performance. In this paper, a SVM method based on an improved particle swarm optimization (NAPSO) is proposed to predict the dynamic measurement errors of sensors. Natural selection and simulated annealing are added in the PSO to raise the ability to avoid local optima. To verify the performance of NAPSO-SVM, three types of algorithms are selected to optimize the SVM's parameters: the particle swarm optimization algorithm (PSO), the improved PSO optimization algorithm (NAPSO), and the glowworm swarm optimization (GSO). The dynamic measurement error data of two sensors are applied as the test data. The root mean squared error and mean absolute percentage error are employed to evaluate the prediction models' performances. The experimental results show that among the three tested algorithms the NAPSO-SVM method has a better prediction precision and a less prediction errors, and it is an effective method for predicting the dynamic measurement errors of sensors.
On dynamical systems approaches and methods in f ( R ) cosmology

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

Alho, Artur; Carloni, Sante; Uggla, Claes, E-mail: aalho@math.ist.utl.pt, E-mail: sante.carloni@tecnico.ulisboa.pt, E-mail: claes.uggla@kau.se

We discuss dynamical systems approaches and methods applied to flat Robertson-Walker models in f ( R )-gravity. We argue that a complete description of the solution space of a model requires a global state space analysis that motivates globally covering state space adapted variables. This is shown explicitly by an illustrative example, f ( R ) = R + α R {sup 2}, α > 0, for which we introduce new regular dynamical systems on global compactly extended state spaces for the Jordan and Einstein frames. This example also allows us to illustrate several local and global dynamical systems techniquesmore » involving, e.g., blow ups of nilpotent fixed points, center manifold analysis, averaging, and use of monotone functions. As a result of applying dynamical systems methods to globally state space adapted dynamical systems formulations, we obtain pictures of the entire solution spaces in both the Jordan and the Einstein frames. This shows, e.g., that due to the domain of the conformal transformation between the Jordan and Einstein frames, not all the solutions in the Jordan frame are completely contained in the Einstein frame. We also make comparisons with previous dynamical systems approaches to f ( R ) cosmology and discuss their advantages and disadvantages.« less
Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids in α -Fe

NASA Astrophysics Data System (ADS)

Byggmästar, J.; Granberg, F.; Nordlund, K.

2017-10-01

In this study, thermal unpinning of edge dislocations from voids in α -Fe is investigated by means of molecular dynamics simulations. The activation energy as a function of shear stress and temperature is systematically determined. Simulations with a constant applied stress are compared with dynamic simulations with a constant strain rate. We found that a constant applied stress results in a temperature-dependent activation energy. The temperature dependence is attributed to the elastic softening of iron. If the stress is normalized with the softening of the specific shear modulus, the activation energy is shown to be temperature-independent. From the dynamic simulations, the activation energy as a function of critical shear stress was determined using previously developed methods. The results from the dynamic simulations are in good agreement with the constant stress simulations, after the normalization. This indicates that the computationally more efficient dynamic method can be used to obtain the activation energy as a function of stress and temperature. The obtained relation between stress, temperature, and activation energy can be used to introduce a stochastic unpinning event in larger-scale simulation methods, such as discrete dislocation dynamics.
Dynamics of the process boom machine working equipment under the real law of the hydraulic distributor electric spool control

NASA Astrophysics Data System (ADS)

Tarasov, V. N.; Boyarkina, I. V.

2017-06-01

Analytical calculation methods of dynamic processes of the self-propelled boom hydraulic machines working equipment are more preferable in comparison with numerical methods. The analytical research method of dynamic processes of the boom hydraulic machines working equipment by means of differential equations of acceleration and braking of the working equipment is proposed. The real control law of a hydraulic distributor electric spool is considered containing the linear law of the electric spool activation and stepped law of the electric spool deactivation. Dependences of dynamic processes of the working equipment on reduced mass, stiffness of hydraulic power cylinder, viscous drag coefficient, piston acceleration, pressure in hydraulic cylinders, inertia force are obtained. Definite recommendations relative to the reduction of dynamic loads, appearing during the working equipment control are considered as the research result. The nature and rate of parameter variations of the speed and piston acceleration dynamic process depend on the law of the ports opening and closure of the hydraulic distributor electric spool. Dynamic loads in the working equipment are decreased during a smooth linear activation of the hydraulic distributor electric spool.
Method and apparatus for creating time-optimal commands for linear systems

NASA Technical Reports Server (NTRS)

Seering, Warren P. (Inventor); Tuttle, Timothy D. (Inventor)

2004-01-01

A system for and method of determining an input command profile for substantially any dynamic system that can be modeled as a linear system, the input command profile for transitioning an output of the dynamic system from one state to another state. The present invention involves identifying characteristics of the dynamic system, selecting a command profile which defines an input to the dynamic system based on the identified characteristics, wherein the command profile comprises one or more pulses which rise and fall at switch times, imposing a plurality of constraints on the dynamic system, at least one of the constraints being defined in terms of the switch times, and determining the switch times for the input to the dynamic system based on the command profile and the plurality of constraints. The characteristics may be related to poles and zeros of the dynamic system, and the plurality of constraints may include a dynamics cancellation constraint which specifies that the input moves the dynamic system from a first state to a second state such that the dynamic system remains substantially at the second state.
A biphasic parameter estimation method for quantitative analysis of dynamic renal scintigraphic data

NASA Astrophysics Data System (ADS)

Koh, T. S.; Zhang, Jeff L.; Ong, C. K.; Shuter, B.

2006-06-01

Dynamic renal scintigraphy is an established method in nuclear medicine, commonly used for the assessment of renal function. In this paper, a biphasic model fitting method is proposed for simultaneous estimation of both vascular and parenchymal parameters from renal scintigraphic data. These parameters include the renal plasma flow, vascular and parenchymal mean transit times, and the glomerular extraction rate. Monte Carlo simulation was used to evaluate the stability and confidence of the parameter estimates obtained by the proposed biphasic method, before applying the method on actual patient study cases to compare with the conventional fitting approach and other established renal indices. The various parameter estimates obtained using the proposed method were found to be consistent with the respective pathologies of the study cases. The renal plasma flow and extraction rate estimated by the proposed method were in good agreement with those previously obtained using dynamic computed tomography and magnetic resonance imaging.
Mapping the ecological networks of microbial communities.

PubMed

Xiao, Yandong; Angulo, Marco Tulio; Friedman, Jonathan; Waldor, Matthew K; Weiss, Scott T; Liu, Yang-Yu

2017-12-11

Mapping the ecological networks of microbial communities is a necessary step toward understanding their assembly rules and predicting their temporal behavior. However, existing methods require assuming a particular population dynamics model, which is not known a priori. Moreover, those methods require fitting longitudinal abundance data, which are often not informative enough for reliable inference. To overcome these limitations, here we develop a new method based on steady-state abundance data. Our method can infer the network topology and inter-taxa interaction types without assuming any particular population dynamics model. Additionally, when the population dynamics is assumed to follow the classic Generalized Lotka-Volterra model, our method can infer the inter-taxa interaction strengths and intrinsic growth rates. We systematically validate our method using simulated data, and then apply it to four experimental data sets. Our method represents a key step towards reliable modeling of complex, real-world microbial communities, such as the human gut microbiota.
Detecting transitions in protein dynamics using a recurrence quantification analysis based bootstrap method.

PubMed

Karain, Wael I

2017-11-28

Proteins undergo conformational transitions over different time scales. These transitions are closely intertwined with the protein's function. Numerous standard techniques such as principal component analysis are used to detect these transitions in molecular dynamics simulations. In this work, we add a new method that has the ability to detect transitions in dynamics based on the recurrences in the dynamical system. It combines bootstrapping and recurrence quantification analysis. We start from the assumption that a protein has a "baseline" recurrence structure over a given period of time. Any statistically significant deviation from this recurrence structure, as inferred from complexity measures provided by recurrence quantification analysis, is considered a transition in the dynamics of the protein. We apply this technique to a 132 ns long molecular dynamics simulation of the β-Lactamase Inhibitory Protein BLIP. We are able to detect conformational transitions in the nanosecond range in the recurrence dynamics of the BLIP protein during the simulation. The results compare favorably to those extracted using the principal component analysis technique. The recurrence quantification analysis based bootstrap technique is able to detect transitions between different dynamics states for a protein over different time scales. It is not limited to linear dynamics regimes, and can be generalized to any time scale. It also has the potential to be used to cluster frames in molecular dynamics trajectories according to the nature of their recurrence dynamics. One shortcoming for this method is the need to have large enough time windows to insure good statistical quality for the recurrence complexity measures needed to detect the transitions.
Virtual-pulse time integral methodology: A new explicit approach for computational dynamics - Theoretical developments for general nonlinear structural dynamics

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Aftosmis, Michael J.; Berger, Marsha J.; Kwak, Dochan (Technical Monitor)

2002-01-01

A supersonic rolling missile with two synchronous canard control surfaces is analyzed using an automated, inviscid, Cartesian method. Sequential-static and time-dependent dynamic simulations of the complete motion are computed for canard dither schedules for level flight, pitch, and yaw maneuver. The dynamic simulations are compared directly against both high-resolution viscous simulations and relevant experimental data, and are also utilized to compute dynamic stability derivatives. The results show that both the body roll rate and canard dither motion influence the roll-averaged forces and moments on the body. At the relatively, low roll rates analyzed in the current work these dynamic effects are modest, however the dynamic computations are effective in predicting the dynamic stability derivatives which can be significant for highly-maneuverable missiles.
Dynamic blocked transfer stiffness method of characterizing the magnetic field and frequency dependent dynamic viscoelastic properties of MRE

NASA Astrophysics Data System (ADS)

Poojary, Umanath R.; Hegde, Sriharsha; Gangadharan, K. V.

2016-11-01

Magneto rheological elastomer (MRE) is a potential resilient element for the semi active vibration isolator. MRE based isolators adapt to different frequency of vibrations arising from the source to isolate the structure over wider frequency range. The performance of MRE isolator depends on the magnetic field and frequency dependent characteristics of MRE. Present study is focused on experimentally evaluating the dynamic stiffness and loss factor of MRE through dynamic blocked transfer stiffness method. The dynamic stiffness variations of MRE exhibit strong magnetic field and mild frequency dependency. Enhancements in dynamic stiffness saturate with the increase in magnetic field and the frequency. The inconsistent variations of loss factor with the magnetic field substantiate the inability of MRE to have independent control over its damping characteristics.
Structures to Resist the Effects of Accidental Explosions. Volume 3. Principles of Dynamic Analysis

DTIC Science & Technology

1984-06-01

multi-degree-of-freedom systems) is presented. A step-by-step numerical integration of an element’s motion under dynamic loads using the...structural arrangements; providing closures, and preventing damage to interior portions of structures due to structual motion , shock, and fragment...an element’s motion under dynamic loads utilizing the Acceleration-Impulse- Extrapolation Method or the Average Acceleration Method and design charts
A computer solution for the dynamic load, lubricant film thickness, and surface temperatures in spiral-bevel gears

NASA Technical Reports Server (NTRS)

Chao, H. C.; Baxter, M.; Cheng, H. S.

1983-01-01

A computer method for determining the dynamic load between spiral bevel pinion and gear teeth contact along the path of contact is described. The dynamic load analysis governs both the surface temperature and film thickness. Computer methods for determining the surface temperature, and film thickness are presented along with results obtained for a pair of typical spiral bevel gears.
A Constraint Generation Approach to Learning Stable Linear Dynamical Systems

DTIC Science & Technology

2008-01-01

task of learning dynamic textures from image sequences as well as to modeling biosurveillance drug-sales data. The constraint generation approach...previous methods in our experiments. One application of LDSs in computer vision is learning dynamic textures from video data [8]. An advantage of...over-the-counter (OTC) drug sales for biosurveillance , and sunspot numbers from the UCR archive [9]. Comparison to the best alternative methods [7, 10
Coarse-Grained Lattice Model Simulations of Sequence-Structure Fitness of a Ribosome-Inactivating Protein

DTIC Science & Technology

2007-11-05

limits of what is considered practical when applying all-atom molecular - dynamics simulation methods. Lattice models provide computationally robust...of expectation values from the density of states. All-atom molecular - dynamics simulations provide the most rigorous sampling method to generate con... molecular - dynamics simulations of protein folding,6–9 reported studies of computing a heat capacity or other calorimetric observables have been limited to

Dynamical sensitivity control of a single-spin quantum sensor.

PubMed

Lazariev, Andrii; Arroyo-Camejo, Silvia; Rahane, Ganesh; Kavatamane, Vinaya Kumar; Balasubramanian, Gopalakrishnan

2017-07-26

The Nitrogen-Vacancy (NV) defect in diamond is a unique quantum system that offers precision sensing of nanoscale physical quantities at room temperature beyond the current state-of-the-art. The benchmark parameters for nanoscale magnetometry applications are sensitivity, spectral resolution, and dynamic range. Under realistic conditions the NV sensors controlled by conventional sensing schemes suffer from limitations of these parameters. Here we experimentally show a new method called dynamical sensitivity control (DYSCO) that boost the benchmark parameters and thus extends the practical applicability of the NV spin for nanoscale sensing. In contrast to conventional dynamical decoupling schemes, where π pulse trains toggle the spin precession abruptly, the DYSCO method allows for a smooth, analog modulation of the quantum probe's sensitivity. Our method decouples frequency selectivity and spectral resolution unconstrained over the bandwidth (1.85 MHz-392 Hz in our experiments). Using DYSCO we demonstrate high-accuracy NV magnetometry without |2π| ambiguities, an enhancement of the dynamic range by a factor of 4 · 10 3 , and interrogation times exceeding 2 ms in off-the-shelf diamond. In a broader perspective the DYSCO method provides a handle on the inherent dynamics of quantum systems offering decisive advantages for NV centre based applications notably in quantum information and single molecule NMR/MRI.
An integrative time-varying frequency detection and channel sounding method for dynamic plasma sheath

NASA Astrophysics Data System (ADS)

Shi, Lei; Yao, Bo; Zhao, Lei; Liu, Xiaotong; Yang, Min; Liu, Yanming

2018-01-01

The plasma sheath-surrounded hypersonic vehicle is a dynamic and time-varying medium and it is almost impossible to calculate time-varying physical parameters directly. The in-fight detection of the time-varying degree is important to understand the dynamic nature of the physical parameters and their effect on re-entry communication. In this paper, a constant envelope zero autocorrelation (CAZAC) sequence based on time-varying frequency detection and channel sounding method is proposed to detect the plasma sheath electronic density time-varying property and wireless channel characteristic. The proposed method utilizes the CAZAC sequence, which has excellent autocorrelation and spread gain characteristics, to realize dynamic time-varying detection/channel sounding under low signal-to-noise ratio in the plasma sheath environment. Theoretical simulation under a typical time-varying radio channel shows that the proposed method is capable of detecting time-variation frequency up to 200 kHz and can trace the channel amplitude and phase in the time domain well under -10 dB. Experimental results conducted in the RF modulation discharge plasma device verified the time variation detection ability in practical dynamic plasma sheath. Meanwhile, nonlinear phenomenon of dynamic plasma sheath on communication signal is observed thorough channel sounding result.
4D PET iterative deconvolution with spatiotemporal regularization for quantitative dynamic PET imaging.

PubMed

Reilhac, Anthonin; Charil, Arnaud; Wimberley, Catriona; Angelis, Georgios; Hamze, Hasar; Callaghan, Paul; Garcia, Marie-Paule; Boisson, Frederic; Ryder, Will; Meikle, Steven R; Gregoire, Marie-Claude

2015-09-01

Quantitative measurements in dynamic PET imaging are usually limited by the poor counting statistics particularly in short dynamic frames and by the low spatial resolution of the detection system, resulting in partial volume effects (PVEs). In this work, we present a fast and easy to implement method for the restoration of dynamic PET images that have suffered from both PVE and noise degradation. It is based on a weighted least squares iterative deconvolution approach of the dynamic PET image with spatial and temporal regularization. Using simulated dynamic [(11)C] Raclopride PET data with controlled biological variations in the striata between scans, we showed that the restoration method provides images which exhibit less noise and better contrast between emitting structures than the original images. In addition, the method is able to recover the true time activity curve in the striata region with an error below 3% while it was underestimated by more than 20% without correction. As a result, the method improves the accuracy and reduces the variability of the kinetic parameter estimates calculated from the corrected images. More importantly it increases the accuracy (from less than 66% to more than 95%) of measured biological variations as well as their statistical detectivity. Crown Copyright © 2015. Published by Elsevier Inc. All rights reserved.
Deducing multiple interfacial dynamics during polymeric foaming.

PubMed

Chandan, Mohammed Rehaan; Naskar, Nilanjon; Das, Anuja; Mukherjee, Rabibrata; Harikrishnan, Gopalakrishna Pillai

2018-06-15

Several interfacial phenomena are active during polymeric foaming, the dynamics of which significantly influence terminal stability, cell structure and in turn the thermo-mechanical properties of temporally evolved foam. Understanding these dynamics is important in achieving desired foam properties. Here, we introduce a method to simultaneously portray the time evolution of bubble growth, lamella thinning and Plateau border drainage, occurring during reactive polymeric foaming. In this method, we initially conduct bulk and surface shear rheology under polymerizing and non-foaming conditions. In a subsequent step, foaming experiments were conducted in a rheometer. The microscopic structural dimensions pertaining to the terminal values of the dynamics of each interfacial phenomena are then measured using a combination of scanning electron microscopy, optical microscopy and imaging ellipsometry, after the foaming is over. The measured surface and bulk rheological parameters are incorporated in time evolution equations that are derived from mass and momentum transport occurring when a model viscoelastic fluid is foamed by gas dispersion. Analytical and numerical solutions to these equations portray the dynamics. We demonstrate this method for a series of reactive polyurethane foams generated from different chemical sources. The effectiveness of our method is in simultaneously obtaining these dynamics that are difficult to directly monitor due to short active durations over multiple length scales.
Dynamic deformation image de-blurring and image processing for digital imaging correlation measurement

NASA Astrophysics Data System (ADS)

Guo, X.; Li, Y.; Suo, T.; Liu, H.; Zhang, C.

2017-11-01

This paper proposes a method for de-blurring of images captured in the dynamic deformation of materials. De-blurring is achieved based on the dynamic-based approach, which is used to estimate the Point Spread Function (PSF) during the camera exposure window. The deconvolution process involving iterative matrix calculations of pixels, is then performed on the GPU to decrease the time cost. Compared to the Gauss method and the Lucy-Richardson method, it has the best result of the image restoration. The proposed method has been evaluated by using the Hopkinson bar loading system. In comparison to the blurry image, the proposed method has successfully restored the image. It is also demonstrated from image processing applications that the de-blurring method can improve the accuracy and the stability of the digital imaging correlation measurement.
Spline Approximation of Thin Shell Dynamics

NASA Technical Reports Server (NTRS)

delRosario, R. C. H.; Smith, R. C.

1996-01-01

A spline-based method for approximating thin shell dynamics is presented here. While the method is developed in the context of the Donnell-Mushtari thin shell equations, it can be easily extended to the Byrne-Flugge-Lur'ye equations or other models for shells of revolution as warranted by applications. The primary requirements for the method include accuracy, flexibility and efficiency in smart material applications. To accomplish this, the method was designed to be flexible with regard to boundary conditions, material nonhomogeneities due to sensors and actuators, and inputs from smart material actuators such as piezoceramic patches. The accuracy of the method was also of primary concern, both to guarantee full resolution of structural dynamics and to facilitate the development of PDE-based controllers which ultimately require real-time implementation. Several numerical examples provide initial evidence demonstrating the efficacy of the method.
Fundamental limits on dynamic inference from single-cell snapshots

PubMed Central

Weinreb, Caleb; Tusi, Betsabeh K.; Socolovsky, Merav

2018-01-01

Single-cell expression profiling reveals the molecular states of individual cells with unprecedented detail. Because these methods destroy cells in the process of analysis, they cannot measure how gene expression changes over time. However, some information on dynamics is present in the data: the continuum of molecular states in the population can reflect the trajectory of a typical cell. Many methods for extracting single-cell dynamics from population data have been proposed. However, all such attempts face a common limitation: for any measured distribution of cell states, there are multiple dynamics that could give rise to it, and by extension, multiple possibilities for underlying mechanisms of gene regulation. Here, we describe the aspects of gene expression dynamics that cannot be inferred from a static snapshot alone and identify assumptions necessary to constrain a unique solution for cell dynamics from static snapshots. We translate these constraints into a practical algorithmic approach, population balance analysis (PBA), which makes use of a method from spectral graph theory to solve a class of high-dimensional differential equations. We use simulations to show the strengths and limitations of PBA, and then apply it to single-cell profiles of hematopoietic progenitor cells (HPCs). Cell state predictions from this analysis agree with HPC fate assays reported in several papers over the past two decades. By highlighting the fundamental limits on dynamic inference faced by any method, our framework provides a rigorous basis for dynamic interpretation of a gene expression continuum and clarifies best experimental designs for trajectory reconstruction from static snapshot measurements. PMID:29463712
Nonlinear dynamics in flow through unsaturated fractured-porous media: Status and perspectives

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

Faybishenko, Boris

2002-11-27

The need has long been recognized to improve predictions of flow and transport in partially saturated heterogeneous soils and fractured rock of the vadose zone for many practical applications, such as remediation of contaminated sites, nuclear waste disposal in geological formations, and climate predictions. Until recently, flow and transport processes in heterogeneous subsurface media with oscillating irregularities were assumed to be random and were not analyzed using methods of nonlinear dynamics. The goals of this paper are to review the theoretical concepts, present the results, and provide perspectives on investigations of flow and transport in unsaturated heterogeneous soils and fracturedmore » rock, using the methods of nonlinear dynamics and deterministic chaos. The results of laboratory and field investigations indicate that the nonlinear dynamics of flow and transport processes in unsaturated soils and fractured rocks arise from the dynamic feedback and competition between various nonlinear physical processes along with complex geometry of flow paths. Although direct measurements of variables characterizing the individual flow processes are not technically feasible, their cumulative effect can be characterized by analyzing time series data using the models and methods of nonlinear dynamics and chaos. Identifying flow through soil or rock as a nonlinear dynamical system is important for developing appropriate short- and long-time predictive models, evaluating prediction uncertainty, assessing the spatial distribution of flow characteristics from time series data, and improving chemical transport simulations. Inferring the nature of flow processes through the methods of nonlinear dynamics could become widely used in different areas of the earth sciences.« less
Dynamic characterization of small fibers based on the flexural vibrations of a piezoelectric cantilever probe

NASA Astrophysics Data System (ADS)

Zhang, Xiaofei; Ye, Xuan; Li, Xide

2016-08-01

In this paper, we present a cantilever-probe system excited by a piezoelectric actuator, and use it to measure the dynamic mechanical properties of a micro- and nanoscale fiber. Coupling the fiber to the free end of the cantilever probe, we found the dynamic stiffness and damping coefficient of the fiber from the resonance frequency and the quality factor of the fiber-cantilever-probe system. The properties of Bacillus subtilis fibers measured using our proposed system agreed with tensile measurements, validating our method. Our measurements show that the piezoelectric actuator coupled to cantilever probe can be made equivalent to a clamped cantilever with an effective length, and calculated results show that the errors of measured natural frequency of the system can be ignored if the coupled fiber has an inclination angle of alignment of less than 10°. A sensitivity analysis indicates that the first or second resonant mode is the sensitive mode to test the sample’s dynamic stiffness, while the damping property has different sensitivities for the first four modes. Our theoretical analysis demonstrates that the double-cantilever probe is also an effective sensitive structure that can be used to perform dynamic loading and characterize dynamic response. Our method has the advantage of using amplitude-frequency curves to obtain the dynamic mechanical properties without directly measuring displacements and forces as in tensile tests, and it also avoids the effects of the complex surface structure and deformation presenting in contact resonance method. Our method is effective for measuring the dynamic mechanical properties of fiber-like one-dimensional (1D) materials.
The method of the gas-dynamic centrifugal compressor stage characteristics recalculation for variable rotor rotational speeds and the rotation angle of inlet guide vanes blades if the kinematic and dynamic similitude conditions are not met

NASA Astrophysics Data System (ADS)

Vanyashov, A. D.; Karabanova, V. V.

2017-08-01

A mathematical description of the method for obtaining gas-dynamic characteristics of a centrifugal compressor stage is proposed, taking into account the control action by varying the rotor speed and the angle of rotation of the guide vanes relative to the "basic" characteristic, if the kinematic and dynamic similitude conditions are not met. The formulas of the correction terms for the non-dimensional coefficients of specific work, consumption and efficiency are obtained. A comparative analysis of the calculated gas-dynamic characteristics of a high-pressure centrifugal stage with experimental data is performed.
The Development of a Dual-Warhead Impact System for Dynamic Linearity Measurement of a High-g Micro-Electro-Mechanical-Systems (MEMS) Accelerometer

PubMed Central

Shi, Yunbo; Yang, Zhicai; Ma, Zongmin; Cao, Huiliang; Kou, Zhiwei; Zhi, Dan; Chen, Yanxiang; Feng, Hengzhen; Liu, Jun

2016-01-01

Despite its extreme significance, dynamic linearity measurement for high-g accelerometers has not been discussed experimentally in previous research. In this study, we developed a novel method using a dual-warhead Hopkinson bar to measure the dynamic linearity of a high-g acceleration sensor with a laser interference impact experiment. First, we theoretically determined that dynamic linearity is a performance indicator that can be used to assess the quality merits of high-g accelerometers and is the basis of the frequency response. We also found that the dynamic linearity of the dual-warhead Hopkinson bar without an accelerometer is 2.5% experimentally. Further, we verify that dynamic linearity of the accelerometer is 3.88% after calibrating the Hopkinson bar with the accelerometer. The results confirm the reliability and feasibility of measuring dynamic linearity for high-g accelerometers using this method. PMID:27338383
Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

NASA Astrophysics Data System (ADS)

Vijaykumar, Adithya; Ouldridge, Thomas E.; ten Wolde, Pieter Rein; Bolhuis, Peter G.

2017-03-01

The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we extend this multiscale MD-GFRD approach to include the orientational dynamics that is crucial to describe the anisotropic interactions often prevalent in biomolecular systems. We present the novel algorithm focusing on Brownian dynamics only, although the methodology is generic. We illustrate the novel algorithm using a simple patchy particle model. After validation of the algorithm, we discuss its performance. The rotational Brownian dynamics MD-GFRD multiscale method will open up the possibility for large scale simulations of protein signalling networks.
Comparative Investigation of Normal Modes and Molecular Dynamics of Hepatitis C NS5B Protein

NASA Astrophysics Data System (ADS)

Asafi, M. S.; Yildirim, A.; Tekpinar, M.

2016-04-01

Understanding dynamics of proteins has many practical implications in terms of finding a cure for many protein related diseases. Normal mode analysis and molecular dynamics methods are widely used physics-based computational methods for investigating dynamics of proteins. In this work, we studied dynamics of Hepatitis C NS5B protein with molecular dynamics and normal mode analysis. Principal components obtained from a 100 nanoseconds molecular dynamics simulation show good overlaps with normal modes calculated with a coarse-grained elastic network model. Coarse-grained normal mode analysis takes at least an order of magnitude shorter time. Encouraged by this good overlaps and short computation times, we analyzed further low frequency normal modes of Hepatitis C NS5B. Motion directions and average spatial fluctuations have been analyzed in detail. Finally, biological implications of these motions in drug design efforts against Hepatitis C infections have been elaborated.
Discrete Molecular Dynamics Approach to the Study of Disordered and Aggregating Proteins.

PubMed

Emperador, Agustí; Orozco, Modesto

2017-03-14

We present a refinement of the Coarse Grained PACSAB force field for Discrete Molecular Dynamics (DMD) simulations of proteins in aqueous conditions. As the original version, the refined method provides good representation of the structure and dynamics of folded proteins but provides much better representations of a variety of unfolded proteins, including some very large, impossible to analyze by atomistic simulation methods. The PACSAB/DMD method also reproduces accurately aggregation properties, providing good pictures of the structural ensembles of proteins showing a folded core and an intrinsically disordered region. The combination of accuracy and speed makes the method presented here a good alternative for the exploration of unstructured protein systems.
A biologically inspired neural network for dynamic programming.

PubMed

Francelin Romero, R A; Kacpryzk, J; Gomide, F

2001-12-01

An artificial neural network with a two-layer feedback topology and generalized recurrent neurons, for solving nonlinear discrete dynamic optimization problems, is developed. A direct method to assign the weights of neural networks is presented. The method is based on Bellmann's Optimality Principle and on the interchange of information which occurs during the synaptic chemical processing among neurons. The neural network based algorithm is an advantageous approach for dynamic programming due to the inherent parallelism of the neural networks; further it reduces the severity of computational problems that can occur in methods like conventional methods. Some illustrative application examples are presented to show how this approach works out including the shortest path and fuzzy decision making problems.
Large Scale Brownian Dynamics of Confined Suspensions of Rigid Particles

NASA Astrophysics Data System (ADS)

Donev, Aleksandar; Sprinkle, Brennan; Balboa, Florencio; Patankar, Neelesh

2017-11-01

We introduce new numerical methods for simulating the dynamics of passive and active Brownian colloidal suspensions of particles of arbitrary shape sedimented near a bottom wall. The methods also apply for periodic (bulk) suspensions. Our methods scale linearly in the number of particles, and enable previously unprecedented simulations of tens to hundreds of thousands of particles. We demonstrate the accuracy and efficiency of our methods on a suspension of boomerang-shaped colloids. We also model recent experiments on active dynamics of uniform suspensions of spherical microrollers. This work was supported in part by the National Science Foundation under award DMS-1418706, and by the U.S. Department of Energy under award DE-SC0008271.
Gate frequency sweep: An effective method to evaluate the dynamic performance of AlGaN/GaN power heterojunction field effect transistors

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

Santi, C. de; Meneghini, M., E-mail: matteo.meneghini@dei.unipd.it; Meneghesso, G.

2014-08-18

With this paper we propose a test method for evaluating the dynamic performance of GaN-based transistors, namely, gate-frequency sweep measurements: the effectiveness of the method is verified by characterizing the dynamic performance of Gate Injection Transistors. We demonstrate that this method can provide an effective description of the impact of traps on the transient performance of Heterojunction Field Effect Transistors, and information on the properties (activation energy and cross section) of the related defects. Moreover, we discuss the relation between the results obtained by gate-frequency sweep measurements and those collected by conventional drain current transients and double pulse characterization.
Improved dynamical scaling analysis using the kernel method for nonequilibrium relaxation.

PubMed

Echinaka, Yuki; Ozeki, Yukiyasu

2016-10-01

The dynamical scaling analysis for the Kosterlitz-Thouless transition in the nonequilibrium relaxation method is improved by the use of Bayesian statistics and the kernel method. This allows data to be fitted to a scaling function without using any parametric model function, which makes the results more reliable and reproducible and enables automatic and faster parameter estimation. Applying this method, the bootstrap method is introduced and a numerical discrimination for the transition type is proposed.
Runtime Support for Type-Safe Dynamic Java Classes

DTIC Science & Technology

2000-01-01

Section 4.3. For each dynamic class C, we create a proxy class, Cproxy, and an implementation class, Cimp . In order to wrap method calls, Cproxy...wrapper method (W) and a reference to the associated method body (M). W explicitly invokes M, which points to the corresponding method body in Cimp ...When C’s implementation Cimp is switched, M is updated to point to the corresponding method object in the new C imp. Cproxy also contains a reference
Fault feature analysis of cracked gear based on LOD and analytical-FE method

NASA Astrophysics Data System (ADS)

Wu, Jiateng; Yang, Yu; Yang, Xingkai; Cheng, Junsheng

2018-01-01

At present, there are two main ideas for gear fault diagnosis. One is the model-based gear dynamic analysis; the other is signal-based gear vibration diagnosis. In this paper, a method for fault feature analysis of gear crack is presented, which combines the advantages of dynamic modeling and signal processing. Firstly, a new time-frequency analysis method called local oscillatory-characteristic decomposition (LOD) is proposed, which has the attractive feature of extracting fault characteristic efficiently and accurately. Secondly, an analytical-finite element (analytical-FE) method which is called assist-stress intensity factor (assist-SIF) gear contact model, is put forward to calculate the time-varying mesh stiffness (TVMS) under different crack states. Based on the dynamic model of the gear system with 6 degrees of freedom, the dynamic simulation response was obtained for different tooth crack depths. For the dynamic model, the corresponding relation between the characteristic parameters and the degree of the tooth crack is established under a specific condition. On the basis of the methods mentioned above, a novel gear tooth root crack diagnosis method which combines the LOD with the analytical-FE is proposed. Furthermore, empirical mode decomposition (EMD) and ensemble empirical mode decomposition (EEMD) are contrasted with the LOD by gear crack fault vibration signals. The analysis results indicate that the proposed method performs effectively and feasibility for the tooth crack stiffness calculation and the gear tooth crack fault diagnosis.

Dynamic characterization of high damping viscoelastic materials from vibration test data

NASA Astrophysics Data System (ADS)

Martinez-Agirre, Manex; Elejabarrieta, María Jesús

2011-08-01

The numerical analysis and design of structural systems involving viscoelastic damping materials require knowledge of material properties and proper mathematical models. A new inverse method for the dynamic characterization of high damping and strong frequency-dependent viscoelastic materials from vibration test data measured by forced vibration tests with resonance is presented. Classical material parameter extraction methods are reviewed; their accuracy for characterizing high damping materials is discussed; and the bases of the new analysis method are detailed. The proposed inverse method minimizes the residue between the experimental and theoretical dynamic response at certain discrete frequencies selected by the user in order to identify the parameters of the material constitutive model. Thus, the material properties are identified in the whole bandwidth under study and not just at resonances. Moreover, the use of control frequencies makes the method insensitive to experimental noise and the efficiency is notably enhanced. Therefore, the number of tests required is drastically reduced and the overall process is carried out faster and more accurately. The effectiveness of the proposed method is demonstrated with the characterization of a CLD (constrained layer damping) cantilever beam. First, the elastic properties of the constraining layers are identified from the dynamic response of a metallic cantilever beam. Then, the viscoelastic properties of the core, represented by a four-parameter fractional derivative model, are identified from the dynamic response of a CLD cantilever beam.
Method and system for training dynamic nonlinear adaptive filters which have embedded memory

NASA Technical Reports Server (NTRS)

Rabinowitz, Matthew (Inventor)

2002-01-01

Described herein is a method and system for training nonlinear adaptive filters (or neural networks) which have embedded memory. Such memory can arise in a multi-layer finite impulse response (FIR) architecture, or an infinite impulse response (IIR) architecture. We focus on filter architectures with separate linear dynamic components and static nonlinear components. Such filters can be structured so as to restrict their degrees of computational freedom based on a priori knowledge about the dynamic operation to be emulated. The method is detailed for an FIR architecture which consists of linear FIR filters together with nonlinear generalized single layer subnets. For the IIR case, we extend the methodology to a general nonlinear architecture which uses feedback. For these dynamic architectures, we describe how one can apply optimization techniques which make updates closer to the Newton direction than those of a steepest descent method, such as backpropagation. We detail a novel adaptive modified Gauss-Newton optimization technique, which uses an adaptive learning rate to determine both the magnitude and direction of update steps. For a wide range of adaptive filtering applications, the new training algorithm converges faster and to a smaller value of cost than both steepest-descent methods such as backpropagation-through-time, and standard quasi-Newton methods. We apply the algorithm to modeling the inverse of a nonlinear dynamic tracking system 5, as well as a nonlinear amplifier 6.
An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

NASA Astrophysics Data System (ADS)

Drukker, Karen; Hammes-Schiffer, Sharon

1997-07-01

This paper presents an analytical derivation of a multiconfigurational self-consistent-field (MC-SCF) solution of the time-independent Schrödinger equation for nuclear motion (i.e. vibrational modes). This variational MC-SCF method is designed for the mixed quantum/classical molecular dynamics simulation of multiple proton transfer reactions, where the transferring protons are treated quantum mechanically while the remaining degrees of freedom are treated classically. This paper presents a proof that the Hellmann-Feynman forces on the classical degrees of freedom are identical to the exact forces (i.e. the Pulay corrections vanish) when this MC-SCF method is used with an appropriate choice of basis functions. This new MC-SCF method is applied to multiple proton transfer in a protonated chain of three hydrogen-bonded water molecules. The ground state and the first three excited state energies and the ground state forces agree well with full configuration interaction calculations. Sample trajectories are obtained using adiabatic molecular dynamics methods, and nonadiabatic effects are found to be insignificant for these sample trajectories. The accuracy of the excited states will enable this MC-SCF method to be used in conjunction with nonadiabatic molecular dynamics methods. This application differs from previous work in that it is a real-time quantum dynamical nonequilibrium simulation of multiple proton transfer in a chain of water molecules.
Error compensation of single-antenna attitude determination using GNSS for Low-dynamic applications

NASA Astrophysics Data System (ADS)

Chen, Wen; Yu, Chao; Cai, Miaomiao

2017-04-01

GNSS-based single-antenna pseudo-attitude determination method has attracted more and more attention from the field of high-dynamic navigation due to its low cost, low system complexity, and no temporal accumulated errors. Related researches indicate that this method can be an important complement or even an alternative to the traditional sensors for general accuracy requirement (such as small UAV navigation). The application of single-antenna attitude determining method to low-dynamic carrier has just started. Different from the traditional multi-antenna attitude measurement technique, the pseudo-attitude attitude determination method calculates the rotation angle of the carrier trajectory relative to the earth. Thus it inevitably contains some deviations comparing with the real attitude angle. In low-dynamic application, these deviations are particularly noticeable, which may not be ignored. The causes of the deviations can be roughly classified into three categories, including the measurement error, the offset error, and the lateral error. Empirical correction strategies for the formal two errors have been promoted in previous study, but lack of theoretical support. In this paper, we will provide quantitative description of the three type of errors and discuss the related error compensation methods. Vehicle and shipborne experiments were carried out to verify the feasibility of the proposed correction methods. Keywords: Error compensation; Single-antenna; GNSS; Attitude determination; Low-dynamic
The Development of a New Method of Idiographic Measurement for Dynamic Assessment Intervention

ERIC Educational Resources Information Center

Hurley, Emma; Murphy, Raegan

2015-01-01

This paper proposes a new method of idiographic measurement for dynamic assessment (DA) intervention. There are two main methods of measurement for DA intervention; split-half tests and integrated scoring systems. Split-half tests of ability have proved useful from a research perspective. Integrated scoring systems coupled with case studies are…
Model and Data Reduction for Control, Identification and Compressed Sensing

NASA Astrophysics Data System (ADS)

Kramer, Boris

This dissertation focuses on problems in design, optimization and control of complex, large-scale dynamical systems from different viewpoints. The goal is to develop new algorithms and methods, that solve real problems more efficiently, together with providing mathematical insight into the success of those methods. There are three main contributions in this dissertation. In Chapter 3, we provide a new method to solve large-scale algebraic Riccati equations, which arise in optimal control, filtering and model reduction. We present a projection based algorithm utilizing proper orthogonal decomposition, which is demonstrated to produce highly accurate solutions at low rank. The method is parallelizable, easy to implement for practitioners, and is a first step towards a matrix free approach to solve AREs. Numerical examples for n ≥ 106 unknowns are presented. In Chapter 4, we develop a system identification method which is motivated by tangential interpolation. This addresses the challenge of fitting linear time invariant systems to input-output responses of complex dynamics, where the number of inputs and outputs is relatively large. The method reduces the computational burden imposed by a full singular value decomposition, by carefully choosing directions on which to project the impulse response prior to assembly of the Hankel matrix. The identification and model reduction step follows from the eigensystem realization algorithm. We present three numerical examples, a mass spring damper system, a heat transfer problem, and a fluid dynamics system. We obtain error bounds and stability results for this method. Chapter 5 deals with control and observation design for parameter dependent dynamical systems. We address this by using local parametric reduced order models, which can be used online. Data available from simulations of the system at various configurations (parameters, boundary conditions) is used to extract a sparse basis to represent the dynamics (via dynamic mode decomposition). Subsequently, a new, compressed sensing based classification algorithm is developed which incorporates the extracted dynamic information into the sensing basis. We show that this augmented classification basis makes the method more robust to noise, and results in superior identification of the correct parameter. Numerical examples consist of a Navier-Stokes, as well as a Boussinesq flow application.
Modularity and the spread of perturbations in complex dynamical systems

NASA Astrophysics Data System (ADS)

Kolchinsky, Artemy; Gates, Alexander J.; Rocha, Luis M.

2015-12-01

We propose a method to decompose dynamical systems based on the idea that modules constrain the spread of perturbations. We find partitions of system variables that maximize "perturbation modularity," defined as the autocovariance of coarse-grained perturbed trajectories. The measure effectively separates the fast intramodular from the slow intermodular dynamics of perturbation spreading (in this respect, it is a generalization of the "Markov stability" method of network community detection). Our approach captures variation of modular organization across different system states, time scales, and in response to different kinds of perturbations: aspects of modularity which are all relevant to real-world dynamical systems. It offers a principled alternative to detecting communities in networks of statistical dependencies between system variables (e.g., "relevance networks" or "functional networks"). Using coupled logistic maps, we demonstrate that the method uncovers hierarchical modular organization planted in a system's coupling matrix. Additionally, in homogeneously coupled map lattices, it identifies the presence of self-organized modularity that depends on the initial state, dynamical parameters, and type of perturbations. Our approach offers a powerful tool for exploring the modular organization of complex dynamical systems.
Modularity and the spread of perturbations in complex dynamical systems.

PubMed

Kolchinsky, Artemy; Gates, Alexander J; Rocha, Luis M

2015-12-01

We propose a method to decompose dynamical systems based on the idea that modules constrain the spread of perturbations. We find partitions of system variables that maximize "perturbation modularity," defined as the autocovariance of coarse-grained perturbed trajectories. The measure effectively separates the fast intramodular from the slow intermodular dynamics of perturbation spreading (in this respect, it is a generalization of the "Markov stability" method of network community detection). Our approach captures variation of modular organization across different system states, time scales, and in response to different kinds of perturbations: aspects of modularity which are all relevant to real-world dynamical systems. It offers a principled alternative to detecting communities in networks of statistical dependencies between system variables (e.g., "relevance networks" or "functional networks"). Using coupled logistic maps, we demonstrate that the method uncovers hierarchical modular organization planted in a system's coupling matrix. Additionally, in homogeneously coupled map lattices, it identifies the presence of self-organized modularity that depends on the initial state, dynamical parameters, and type of perturbations. Our approach offers a powerful tool for exploring the modular organization of complex dynamical systems.
Calculation of reinforced-concrete frame strength under a simultaneous static cross section load and a column lateral impact

NASA Astrophysics Data System (ADS)

Belov, Nikolay; Yugov, Nikolay; Kopanitsa, Dmitry; Kopanitsa, Georgy; Yugov, Alexey; Kaparulin, Sergey; Plyaskin, Andrey; Kalichkina, Anna; Ustinov, Artyom

2016-01-01

When designing buildings with reinforced concrete that are planned to resist dynamic loads it is necessary to calculate this structural behavior under operational static and emergency impact and blast loads. Calculations of the structures under shock-wave loads can be performed by solving dynamic equations that do not consider static loads. Due to this fact the calculation of reinforced concrete frame under a simultaneous static and dynamic load in full 3d settings becomes a very non trivial and resource consuming problem. This problem can be split into two tasks. The first one is a shock-wave problem that can be solved using software package RANET-3, which allows solving the problem using finite elements method adapted for dynamic task. This method calculates strain-stress state of the material and its dynamic destruction, which is considered as growth and consolidation of micro defects under loading. On the second step the results of the first step are taken as input parameters for quasi static calculation of simultaneous static and dynamic load using finite elements method in AMP Civil Engineering-11.
Detection of coupling delay: A problem not yet solved

NASA Astrophysics Data System (ADS)

Coufal, David; Jakubík, Jozef; Jajcay, Nikola; Hlinka, Jaroslav; Krakovská, Anna; Paluš, Milan

2017-08-01

Nonparametric detection of coupling delay in unidirectionally and bidirectionally coupled nonlinear dynamical systems is examined. Both continuous and discrete-time systems are considered. Two methods of detection are assessed—the method based on conditional mutual information—the CMI method (also known as the transfer entropy method) and the method of convergent cross mapping—the CCM method. Computer simulations show that neither method is generally reliable in the detection of coupling delays. For continuous-time chaotic systems, the CMI method appears to be more sensitive and applicable in a broader range of coupling parameters than the CCM method. In the case of tested discrete-time dynamical systems, the CCM method has been found to be more sensitive, while the CMI method required much stronger coupling strength in order to bring correct results. However, when studied systems contain a strong oscillatory component in their dynamics, results of both methods become ambiguous. The presented study suggests that results of the tested algorithms should be interpreted with utmost care and the nonparametric detection of coupling delay, in general, is a problem not yet solved.
Breast mass segmentation in mammography using plane fitting and dynamic programming.

PubMed

Song, Enmin; Jiang, Luan; Jin, Renchao; Zhang, Lin; Yuan, Yuan; Li, Qiang

2009-07-01

Segmentation is an important and challenging task in a computer-aided diagnosis (CAD) system. Accurate segmentation could improve the accuracy in lesion detection and characterization. The objective of this study is to develop and test a new segmentation method that aims at improving the performance level of breast mass segmentation in mammography, which could be used to provide accurate features for classification. This automated segmentation method consists of two main steps and combines the edge gradient, the pixel intensity, as well as the shape characteristics of the lesions to achieve good segmentation results. First, a plane fitting method was applied to a background-trend corrected region-of-interest (ROI) of a mass to obtain the edge candidate points. Second, dynamic programming technique was used to find the "optimal" contour of the mass from the edge candidate points. Area-based similarity measures based on the radiologist's manually marked annotation and the segmented region were employed as criteria to evaluate the performance level of the segmentation method. With the evaluation criteria, the new method was compared with 1) the dynamic programming method developed by Timp and Karssemeijer, and 2) the normalized cut segmentation method, based on 337 ROIs extracted from a publicly available image database. The experimental results indicate that our segmentation method can achieve a higher performance level than the other two methods, and the improvements in segmentation performance level were statistically significant. For instance, the mean overlap percentage for the new algorithm was 0.71, whereas those for Timp's dynamic programming method and the normalized cut segmentation method were 0.63 (P < .001) and 0.61 (P < .001), respectively. We developed a new segmentation method by use of plane fitting and dynamic programming, which achieved a relatively high performance level. The new segmentation method would be useful for improving the accuracy of computerized detection and classification of breast cancer in mammography.
An anisotropic diffusion method for denoising dynamic susceptibility contrast-enhanced magnetic resonance images

NASA Astrophysics Data System (ADS)

Murase, Kenya; Yamazaki, Youichi; Shinohara, Masaaki; Kawakami, Kazunori; Kikuchi, Keiichi; Miki, Hitoshi; Mochizuki, Teruhito; Ikezoe, Junpei

2001-10-01

The purpose of this study was to present an application of a novel denoising technique for improving the accuracy of cerebral blood flow (CBF) images generated from dynamic susceptibility contrast-enhanced magnetic resonance imaging (DSC-MRI). The method presented in this study was based on anisotropic diffusion (AD). The usefulness of this method was firstly investigated using computer simulations. We applied this method to patient data acquired using a 1.5 T MR system. After a bolus injection of Gd-DTPA, we obtained 40-50 dynamic images with a 1.32-2.08 s time resolution in 4-6 slices. The dynamic images were processed using the AD method, and then the CBF images were generated using pixel-by-pixel deconvolution analysis. For comparison, the CBF images were also generated with or without processing the dynamic images using a median or Gaussian filter. In simulation studies, the standard deviation of the CBF values obtained after processing by the AD method was smaller than that of the CBF values obtained without any processing, while the mean value agreed well with the true CBF value. Although the median and Gaussian filters also reduced image noise, the mean CBF values were considerably underestimated compared with the true values. Clinical studies also suggested that the AD method was capable of reducing the image noise while preserving the quantitative accuracy of CBF images. In conclusion, the AD method appears useful for denoising DSC-MRI, which will make the CBF images generated from DSC-MRI more reliable.
Visualization and Analysis of Microtubule Dynamics Using Dual Color-Coded Display of Plus-End Labels

PubMed Central

Garrison, Amy K.; Xia, Caihong; Wang, Zheng; Ma, Le

2012-01-01

Investigating spatial and temporal control of microtubule dynamics in live cells is critical to understanding cell morphogenesis in development and disease. Tracking fluorescently labeled plus-end-tracking proteins over time has become a widely used method to study microtubule assembly. Here, we report a complementary approach that uses only two images of these labels to visualize and analyze microtubule dynamics at any given time. Using a simple color-coding scheme, labeled plus-ends from two sequential images are pseudocolored with different colors and then merged to display color-coded ends. Based on object recognition algorithms, these colored ends can be identified and segregated into dynamic groups corresponding to four events, including growth, rescue, catastrophe, and pause. Further analysis yields not only their spatial distribution throughout the cell but also provides measurements such as growth rate and direction for each labeled end. We have validated the method by comparing our results with ground-truth data derived from manual analysis as well as with data obtained using the tracking method. In addition, we have confirmed color-coded representation of different dynamic events by analyzing their history and fate. Finally, we have demonstrated the use of the method to investigate microtubule assembly in cells and provided guidance in selecting optimal image acquisition conditions. Thus, this simple computer vision method offers a unique and quantitative approach to study spatial regulation of microtubule dynamics in cells. PMID:23226282
A dynamic multi-level optimal design method with embedded finite-element modeling for power transformers

NASA Astrophysics Data System (ADS)

Zhang, Yunpeng; Ho, Siu-lau; Fu, Weinong

2018-05-01

This paper proposes a dynamic multi-level optimal design method for power transformer design optimization (TDO) problems. A response surface generated by second-order polynomial regression analysis is updated dynamically by adding more design points, which are selected by Shifted Hammersley Method (SHM) and calculated by finite-element method (FEM). The updating stops when the accuracy requirement is satisfied, and optimized solutions of the preliminary design are derived simultaneously. The optimal design level is modulated through changing the level of error tolerance. Based on the response surface of the preliminary design, a refined optimal design is added using multi-objective genetic algorithm (MOGA). The effectiveness of the proposed optimal design method is validated through a classic three-phase power TDO problem.
Reversal time of jump-noise magnetization dynamics in nanomagnets via Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Parthasarathy, Arun; Rakheja, Shaloo

2018-06-01

The jump-noise is a nonhomogeneous Poisson process which models thermal effects in magnetization dynamics, with special applications in low temperature escape rate phenomena. In this work, we develop improved numerical methods for Monte Carlo simulation of the jump-noise dynamics and validate the method by comparing the stationary distribution obtained empirically against the Boltzmann distribution. In accordance with the Néel-Brown theory, the jump-noise dynamics display an exponential relaxation toward equilibrium with a characteristic reversal time, which we extract for nanomagnets with uniaxial and cubic anisotropy. We relate the jump-noise dynamics to the equivalent Landau-Lifshitz dynamics up to second order correction for a general energy landscape and obtain the analogous Néel-Brown theory's solution of the reversal time. We find that the reversal time of jump-noise dynamics is characterized by Néel-Brown theory's solution at the energy saddle point for small noise. For large noise, the magnetization reversal due to jump-noise dynamics phenomenologically represents macroscopic tunneling of magnetization.
Theoretical fluid dynamics

NASA Astrophysics Data System (ADS)

Shivamoggi, B. K.

This book is concerned with a discussion of the dynamical behavior of a fluid, and is addressed primarily to graduate students and researchers in theoretical physics and applied mathematics. A review of basic concepts and equations of fluid dynamics is presented, taking into account a fluid model of systems, the objective of fluid dynamics, the fluid state, description of the flow field, volume forces and surface forces, relative motion near a point, stress-strain relation, equations of fluid flows, surface tension, and a program for analysis of the governing equations. The dynamics of incompressible fluid flows is considered along with the dynamics of compressible fluid flows, the dynamics of viscous fluid flows, hydrodynamic stability, and dynamics of turbulence. Attention is given to the complex-variable method, three-dimensional irrotational flows, vortex flows, rotating flows, water waves, applications to aerodynamics, shock waves, potential flows, the hodograph method, flows at low and high Reynolds numbers, the Jeffrey-Hamel flow, and the capillary instability of a liquid jet.
Method and apparatus for monitoring dynamic cardiovascular function using n-dimensional representatives of critical functions

NASA Technical Reports Server (NTRS)

Syroid, Noah (Inventor); Westinskow, Dwayne (Inventor); Agutter, James (Inventor); Albert, Robert (Inventor); Strayer, David (Inventor); Wachter, S. Blake (Inventor); Drews, Frank (Inventor)

2010-01-01

A method, system, apparatus and device for the monitoring, diagnosis and evaluation of the state of a dynamic pulmonary system is disclosed. This method and system provides the processing means for receiving sensed and/or simulated data, converting such data into a displayable object format and displaying such objects in a manner such that the interrelationships between the respective variables can be correlated and identified by a user. This invention provides for the rapid cognitive grasp of the overall state of a pulmonary critical function with respect to a dynamic system.
On the dynamics of chain systems. [applications in manipulator and human body models

NASA Technical Reports Server (NTRS)

Huston, R. L.; Passerello, C. E.

1974-01-01

A computer-oriented method for obtaining dynamical equations of motion for chain systems is presented. A chain system is defined as an arbitrarily assembled set of rigid bodies such that adjoining bodies have at least one common point and such that closed loops are not formed. The equations of motion are developed through the use of Lagrange's form of d'Alembert's principle. The method and procedure is illustrated with an elementary study of a tripod space manipulator. The method is designed for application with systems such as human body models, chains and cables, and dynamic finite-segment models.
Dynamic Analysis Method for Electromagnetic Artificial Muscle Actuator under PID Control

NASA Astrophysics Data System (ADS)

Nakata, Yoshihiro; Ishiguro, Hiroshi; Hirata, Katsuhiro

We have been studying an interior permanent magnet linear actuator for an artificial muscle. This actuator mainly consists of a mover and stator. The mover is composed of permanent magnets, magnetic cores and a non-magnetic shaft. The stator is composed of 3-phase coils and a back yoke. In this paper, the dynamic analysis method under PID control is proposed employing the 3-D finite element method (3-D FEM) to compute the dynamic response and current response when the positioning control is active. As a conclusion, computed results show good agreement with measured ones of a prototype.
Multiobjective Optimization of Low-Energy Trajectories Using Optimal Control on Dynamical Channels

NASA Technical Reports Server (NTRS)

Coffee, Thomas M.; Anderson, Rodney L.; Lo, Martin W.

2011-01-01

We introduce a computational method to design efficient low-energy trajectories by extracting initial solutions from dynamical channels formed by invariant manifolds, and improving these solutions through variational optimal control. We consider trajectories connecting two unstable periodic orbits in the circular restricted 3-body problem (CR3BP). Our method leverages dynamical channels to generate a range of solutions, and approximates the areto front for impulse and time of flight through a multiobjective optimization of these solutions based on primer vector theory. We demonstrate the application of our method to a libration orbit transfer in the Earth-Moon system.

Application of finite-element methods to dynamic analysis of flexible spatial and co-planar linkage systems, part 2

NASA Technical Reports Server (NTRS)

Dubowsky, Steven

1989-01-01

An approach is described to modeling the flexibility effects in spatial mechanisms and manipulator systems. The method is based on finite element representations of the individual links in the system. However, it should be noted that conventional finite element methods and software packages will not handle the highly nonlinear dynamic behavior of these systems which results form their changing geometry. In order to design high-performance lightweight systems and their control systems, good models of their dynamic behavior which include the effects of flexibility are required.
Decompositions of large-scale biological systems based on dynamical properties.

PubMed

Soranzo, Nicola; Ramezani, Fahimeh; Iacono, Giovanni; Altafini, Claudio

2012-01-01

Given a large-scale biological network represented as an influence graph, in this article we investigate possible decompositions of the network aimed at highlighting specific dynamical properties. The first decomposition we study consists in finding a maximal directed acyclic subgraph of the network, which dynamically corresponds to searching for a maximal open-loop subsystem of the given system. Another dynamical property investigated is strong monotonicity. We propose two methods to deal with this property, both aimed at decomposing the system into strongly monotone subsystems, but with different structural characteristics: one method tends to produce a single large strongly monotone component, while the other typically generates a set of smaller disjoint strongly monotone subsystems. Original heuristics for the methods investigated are described in the article. altafini@sissa.it
Directly calculated electrical conductivity of hot dense hydrogen from molecular dynamics simulation beyond Kubo-Greenwood formula

NASA Astrophysics Data System (ADS)

Ma, Qian; Kang, Dongdong; Zhao, Zengxiu; Dai, Jiayu

2018-01-01

Electrical conductivity of hot dense hydrogen is directly calculated by molecular dynamics simulation with a reduced electron force field method, in which the electrons are represented as Gaussian wave packets with fixed sizes. Here, the temperature is higher than electron Fermi temperature ( T > 300 eV , ρ = 40 g / cc ). The present method can avoid the Coulomb catastrophe and give the limit of electrical conductivity based on the Coulomb interaction. We investigate the effect of ion-electron coupled movements, which is lost in the static method such as density functional theory based Kubo-Greenwood framework. It is found that the ionic dynamics, which contributes to the dynamical electrical microfield and electron-ion collisions, will reduce the conductivity significantly compared with the fixed ion configuration calculations.
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.
Sparse Additive Ordinary Differential Equations for Dynamic Gene Regulatory Network Modeling.

PubMed

Wu, Hulin; Lu, Tao; Xue, Hongqi; Liang, Hua

2014-04-02

The gene regulation network (GRN) is a high-dimensional complex system, which can be represented by various mathematical or statistical models. The ordinary differential equation (ODE) model is one of the popular dynamic GRN models. High-dimensional linear ODE models have been proposed to identify GRNs, but with a limitation of the linear regulation effect assumption. In this article, we propose a sparse additive ODE (SA-ODE) model, coupled with ODE estimation methods and adaptive group LASSO techniques, to model dynamic GRNs that could flexibly deal with nonlinear regulation effects. The asymptotic properties of the proposed method are established and simulation studies are performed to validate the proposed approach. An application example for identifying the nonlinear dynamic GRN of T-cell activation is used to illustrate the usefulness of the proposed method.
Online optimization of storage ring nonlinear beam dynamics

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

Huang, Xiaobiao; Safranek, James

2015-08-01

We propose to optimize the nonlinear beam dynamics of existing and future storage rings with direct online optimization techniques. This approach may have crucial importance for the implementation of diffraction limited storage rings. In this paper considerations and algorithms for the online optimization approach are discussed. We have applied this approach to experimentally improve the dynamic aperture of the SPEAR3 storage ring with the robust conjugate direction search method and the particle swarm optimization method. The dynamic aperture was improved by more than 5 mm within a short period of time. Experimental setup and results are presented.
Dynamical complexity changes during two forms of meditation

NASA Astrophysics Data System (ADS)

Li, Jin; Hu, Jing; Zhang, Yinhong; Zhang, Xiaofeng

2011-06-01

Detection of dynamical complexity changes in natural and man-made systems has deep scientific and practical meaning. We use the base-scale entropy method to analyze dynamical complexity changes for heart rate variability (HRV) series during specific traditional forms of Chinese Chi and Kundalini Yoga meditation techniques in healthy young adults. The results show that dynamical complexity decreases in meditation states for two forms of meditation. Meanwhile, we detected changes in probability distribution of m-words during meditation and explained this changes using probability distribution of sine function. The base-scale entropy method may be used on a wider range of physiologic signals.
The dynamical modeling and simulation analysis of the recommendation on the user-movie network

NASA Astrophysics Data System (ADS)

Zhang, Shujuan; Jin, Zhen; Zhang, Juan

2016-12-01

At present, most research about the recommender system is based on graph theory and algebraic methods, but these methods cannot predict the evolution of the system with time under the recommendation method, and cannot dynamically analyze the long-term utility of the recommendation method. However, these two aspects can be studied by the dynamical method, which essentially investigates the intrinsic evolution mechanism of things, and is widely used to study a variety of actual problems. So, in this paper, network dynamics is used to study the recommendation on the user-movie network, which consists of users and movies, and the movies are watched either by the personal search or through the recommendation. Firstly, dynamical models are established to characterize the personal search and the system recommendation mechanism: the personal search model, the random recommendation model, the preference recommendation model, the degree recommendation model and the hybrid recommendation model. The rationality of the models established is verified by comparing the stochastic simulation with the numerical simulation. Moreover, the validity of the recommendation methods is evaluated by studying the movie degree, which is defined as the number of the movie that has been watched. Finally, we combine the personal search and the recommendation to establish a more general model. The change of the average degree of all the movies is given with the strength of the recommendation. Results show that for each recommendation method, the change of the movie degree is different, and is related to the initial degree of movies, the adjacency matrix A representing the relation between users and movies, the time t. Additionally, we find that in a long time, the degree recommendation is not as good as that in a short time, which fully demonstrates the advantage of the dynamical method. For the whole user-movie system, the preference recommendation is the best.
Uncertainty-based Estimation of the Secure Range for ISO New England Dynamic Interchange Adjustment

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

Etingov, Pavel V.; Makarov, Yuri V.; Wu, Di

2014-04-14

The paper proposes an approach to estimate the secure range for dynamic interchange adjustment, which assists system operators in scheduling the interchange with neighboring control areas. Uncertainties associated with various sources are incorporated. The proposed method is implemented in the dynamic interchange adjustment (DINA) tool developed by Pacific Northwest National Laboratory (PNNL) for ISO New England. Simulation results are used to validate the effectiveness of the proposed method.
Coagulation dynamics of a blood sample by multiple scattering analysis

NASA Astrophysics Data System (ADS)

Faivre, Magalie; Peltié, Philippe; Planat-Chrétien, Anne; Cosnier, Marie-Line; Cubizolles, Myriam; Nougier, Christophe; Négrier, Claude; Pouteau, Patrick

2011-05-01

We report a new technique to measure coagulation dynamics on whole-blood samples. The method relies on the analysis of the speckle figure resulting from a whole-blood sample mixed with coagulation reagent and introduced in a thin chamber illuminated with a coherent light. A dynamic study of the speckle reveals a typical behavior due to coagulation. We compare our measured coagulation times to a reference method obtained in a medical laboratory.
Propeller dynamic and aeroelastic effects

NASA Technical Reports Server (NTRS)

Mccormick, B. W.

1980-01-01

Various aspects of propeller blade dynamics are considered including those factors which are exciting the blades and the dynamic response of the blades to the excitations. Methods for treating this dynamic system are described and problems are discussed which may arise with advanced turboprop designs employing thin, swept blades.
Frequency analysis of a step dynamic pressure calibrator.

PubMed

Choi, In-Mook; Yang, Inseok; Yang, Tae-Heon

2012-09-01

A dynamic high pressure standard is becoming more essential in the fields of mobile engines, space science, and especially the area of defense such as long-range missile development. However, a complication arises when a dynamic high pressure sensor is compared with a reference dynamic pressure gauge calibrated in static mode. Also, it is difficult to determine a reference dynamic pressure signal from the calibrator because a dynamic high pressure calibrator generates unnecessary oscillations in a positive-going pressure step method. A dynamic high pressure calibrator, using a quick-opening ball valve, generates a fast step pressure change within 1 ms; however, the calibrator also generates a big impulse force that can lead to a short life-time of the system and to oscillating characteristics in response to the dynamic sensor to be calibrated. In this paper, unnecessary additional resonant frequencies besides those of the step function are characterized using frequency analysis. Accordingly, the main sources of resonance are described. In order to remove unnecessary frequencies, the post processing results, obtained by a filter, are given; also, a method for the modification of the dynamic calibration system is proposed.
Frequency analysis of a step dynamic pressure calibrator

NASA Astrophysics Data System (ADS)

Choi, In-Mook; Yang, Inseok; Yang, Tae-Heon

2012-09-01

A dynamic high pressure standard is becoming more essential in the fields of mobile engines, space science, and especially the area of defense such as long-range missile development. However, a complication arises when a dynamic high pressure sensor is compared with a reference dynamic pressure gauge calibrated in static mode. Also, it is difficult to determine a reference dynamic pressure signal from the calibrator because a dynamic high pressure calibrator generates unnecessary oscillations in a positive-going pressure step method. A dynamic high pressure calibrator, using a quick-opening ball valve, generates a fast step pressure change within 1 ms; however, the calibrator also generates a big impulse force that can lead to a short life-time of the system and to oscillating characteristics in response to the dynamic sensor to be calibrated. In this paper, unnecessary additional resonant frequencies besides those of the step function are characterized using frequency analysis. Accordingly, the main sources of resonance are described. In order to remove unnecessary frequencies, the post processing results, obtained by a filter, are given; also, a method for the modification of the dynamic calibration system is proposed.
Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

NASA Astrophysics Data System (ADS)

Bonhommeau, David; Truhlar, Donald G.

2008-07-01

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode ν2 with n2=0,…,6 quanta of vibration) in the Ã electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTU /SD+trajectory projection onto ZPE orbit (TRAPZ) and FSTU /SD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH2 internal energy distributions obtained for n2=0 and n2>1, as observed in experiments. Distributions obtained for n2=1 present an intermediate behavior between distributions obtained for smaller and larger n2 values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH2 internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n2=0 and n2=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.
Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

PubMed

Bonhommeau, David; Truhlar, Donald G

2008-07-07

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode nu(2) with n(2)=0,[ellipsis (horizontal)],6 quanta of vibration) in the A electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTUSD+trajectory projection onto ZPE orbit (TRAPZ) and FSTUSD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH(2) internal energy distributions obtained for n(2)=0 and n(2)>1, as observed in experiments. Distributions obtained for n(2)=1 present an intermediate behavior between distributions obtained for smaller and larger n(2) values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH(2) internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n(2)=0 and n(2)=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.
Direct parametric reconstruction in dynamic PET myocardial perfusion imaging: in vivo studies.

PubMed

Petibon, Yoann; Rakvongthai, Yothin; El Fakhri, Georges; Ouyang, Jinsong

2017-05-07

Dynamic PET myocardial perfusion imaging (MPI) used in conjunction with tracer kinetic modeling enables the quantification of absolute myocardial blood flow (MBF). However, MBF maps computed using the traditional indirect method (i.e. post-reconstruction voxel-wise fitting of kinetic model to PET time-activity-curves-TACs) suffer from poor signal-to-noise ratio (SNR). Direct reconstruction of kinetic parameters from raw PET projection data has been shown to offer parametric images with higher SNR compared to the indirect method. The aim of this study was to extend and evaluate the performance of a direct parametric reconstruction method using in vivo dynamic PET MPI data for the purpose of quantifying MBF. Dynamic PET MPI studies were performed on two healthy pigs using a Siemens Biograph mMR scanner. List-mode PET data for each animal were acquired following a bolus injection of ~7-8 mCi of 18 F-flurpiridaz, a myocardial perfusion agent. Fully-3D dynamic PET sinograms were obtained by sorting the coincidence events into 16 temporal frames covering ~5 min after radiotracer administration. Additionally, eight independent noise realizations of both scans-each containing 1/8th of the total number of events-were generated from the original list-mode data. Dynamic sinograms were then used to compute parametric maps using the conventional indirect method and the proposed direct method. For both methods, a one-tissue compartment model accounting for spillover from the left and right ventricle blood-pools was used to describe the kinetics of 18 F-flurpiridaz. An image-derived arterial input function obtained from a TAC taken in the left ventricle cavity was used for tracer kinetic analysis. For the indirect method, frame-by-frame images were estimated using two fully-3D reconstruction techniques: the standard ordered subset expectation maximization (OSEM) reconstruction algorithm on one side, and the one-step late maximum a posteriori (OSL-MAP) algorithm on the other side, which incorporates a quadratic penalty function. The parametric images were then calculated using voxel-wise weighted least-square fitting of the reconstructed myocardial PET TACs. For the direct method, parametric images were estimated directly from the dynamic PET sinograms using a maximum a posteriori (MAP) parametric reconstruction algorithm which optimizes an objective function comprised of the Poisson log-likelihood term, the kinetic model and a quadratic penalty function. Maximization of the objective function with respect to each set of parameters was achieved using a preconditioned conjugate gradient algorithm with a specifically developed pre-conditioner. The performance of the direct method was evaluated by comparing voxel- and segment-wise estimates of [Formula: see text], the tracer transport rate (ml · min -1 · ml -1 ), to those obtained using the indirect method applied to both OSEM and OSL-MAP dynamic reconstructions. The proposed direct reconstruction method produced [Formula: see text] maps with visibly lower noise than the indirect method based on OSEM and OSL-MAP reconstructions. At normal count levels, the direct method was shown to outperform the indirect method based on OSL-MAP in the sense that at matched level of bias, reduced regional noise levels were obtained. At lower count levels, the direct method produced [Formula: see text] estimates with significantly lower standard deviation across noise realizations than the indirect method based on OSL-MAP at matched bias level. In all cases, the direct method yielded lower noise and standard deviation than the indirect method based on OSEM. Overall, the proposed direct reconstruction offered a better bias-variance tradeoff than the indirect method applied to either OSEM and OSL-MAP. Direct parametric reconstruction as applied to in vivo dynamic PET MPI data is therefore a promising method for producing MBF maps with lower variance.
Direct parametric reconstruction in dynamic PET myocardial perfusion imaging: in-vivo studies

PubMed Central

Petibon, Yoann; Rakvongthai, Yothin; Fakhri, Georges El; Ouyang, Jinsong

2017-01-01

Dynamic PET myocardial perfusion imaging (MPI) used in conjunction with tracer kinetic modeling enables the quantification of absolute myocardial blood flow (MBF). However, MBF maps computed using the traditional indirect method (i.e. post-reconstruction voxel-wise fitting of kinetic model to PET time-activity-curves -TACs) suffer from poor signal-to-noise ratio (SNR). Direct reconstruction of kinetic parameters from raw PET projection data has been shown to offer parametric images with higher SNR compared to the indirect method. The aim of this study was to extend and evaluate the performance of a direct parametric reconstruction method using in-vivo dynamic PET MPI data for the purpose of quantifying MBF. Dynamic PET MPI studies were performed on two healthy pigs using a Siemens Biograph mMR scanner. List-mode PET data for each animal were acquired following a bolus injection of ~7-8 mCi of 18F-flurpiridaz, a myocardial perfusion agent. Fully-3D dynamic PET sinograms were obtained by sorting the coincidence events into 16 temporal frames covering ~5 min after radiotracer administration. Additionally, eight independent noise realizations of both scans - each containing 1/8th of the total number of events - were generated from the original list-mode data. Dynamic sinograms were then used to compute parametric maps using the conventional indirect method and the proposed direct method. For both methods, a one-tissue compartment model accounting for spillover from the left and right ventricle blood-pools was used to describe the kinetics of 18F-flurpiridaz. An image-derived arterial input function obtained from a TAC taken in the left ventricle cavity was used for tracer kinetic analysis. For the indirect method, frame-by-frame images were estimated using two fully-3D reconstruction techniques: the standard Ordered Subset Expectation Maximization (OSEM) reconstruction algorithm on one side, and the One-Step Late Maximum a Posteriori (OSL-MAP) algorithm on the other side, which incorporates a quadratic penalty function. The parametric images were then calculated using voxel-wise weighted least-square fitting of the reconstructed myocardial PET TACs. For the direct method, parametric images were estimated directly from the dynamic PET sinograms using a maximum a posteriori (MAP) parametric reconstruction algorithm which optimizes an objective function comprised of the Poisson log-likelihood term, the kinetic model and a quadratic penalty function. Maximization of the objective function with respect to each set of parameters was achieved using a preconditioned conjugate gradient algorithm with a specifically developed pre-conditioner. The performance of the direct method was evaluated by comparing voxel- and segment-wise estimates of K1, the tracer transport rate (mL.min−1.mL−1), to those obtained using the indirect method applied to both OSEM and OSL-MAP dynamic reconstructions. The proposed direct reconstruction method produced K1 maps with visibly lower noise than the indirect method based on OSEM and OSL-MAP reconstructions. At normal count levels, the direct method was shown to outperform the indirect method based on OSL-MAP in the sense that at matched level of bias, reduced regional noise levels were obtained. At lower count levels, the direct method produced K1 estimates with significantly lower standard deviation across noise realizations than the indirect method based on OSL-MAP at matched bias level. In all cases, the direct method yielded lower noise and standard deviation than the indirect method based on OSEM. Overall, the proposed direct reconstruction offered a better bias-variance tradeoff than the indirect method applied to either OSEM and OSL-MAP. Direct parametric reconstruction as applied to in-vivo dynamic PET MPI data is therefore a promising method for producing MBF maps with lower variance. PMID:28379843
Direct parametric reconstruction in dynamic PET myocardial perfusion imaging: in vivo studies

NASA Astrophysics Data System (ADS)

Petibon, Yoann; Rakvongthai, Yothin; El Fakhri, Georges; Ouyang, Jinsong

2017-05-01

Dynamic PET myocardial perfusion imaging (MPI) used in conjunction with tracer kinetic modeling enables the quantification of absolute myocardial blood flow (MBF). However, MBF maps computed using the traditional indirect method (i.e. post-reconstruction voxel-wise fitting of kinetic model to PET time-activity-curves-TACs) suffer from poor signal-to-noise ratio (SNR). Direct reconstruction of kinetic parameters from raw PET projection data has been shown to offer parametric images with higher SNR compared to the indirect method. The aim of this study was to extend and evaluate the performance of a direct parametric reconstruction method using in vivo dynamic PET MPI data for the purpose of quantifying MBF. Dynamic PET MPI studies were performed on two healthy pigs using a Siemens Biograph mMR scanner. List-mode PET data for each animal were acquired following a bolus injection of ~7-8 mCi of 18F-flurpiridaz, a myocardial perfusion agent. Fully-3D dynamic PET sinograms were obtained by sorting the coincidence events into 16 temporal frames covering ~5 min after radiotracer administration. Additionally, eight independent noise realizations of both scans—each containing 1/8th of the total number of events—were generated from the original list-mode data. Dynamic sinograms were then used to compute parametric maps using the conventional indirect method and the proposed direct method. For both methods, a one-tissue compartment model accounting for spillover from the left and right ventricle blood-pools was used to describe the kinetics of 18F-flurpiridaz. An image-derived arterial input function obtained from a TAC taken in the left ventricle cavity was used for tracer kinetic analysis. For the indirect method, frame-by-frame images were estimated using two fully-3D reconstruction techniques: the standard ordered subset expectation maximization (OSEM) reconstruction algorithm on one side, and the one-step late maximum a posteriori (OSL-MAP) algorithm on the other side, which incorporates a quadratic penalty function. The parametric images were then calculated using voxel-wise weighted least-square fitting of the reconstructed myocardial PET TACs. For the direct method, parametric images were estimated directly from the dynamic PET sinograms using a maximum a posteriori (MAP) parametric reconstruction algorithm which optimizes an objective function comprised of the Poisson log-likelihood term, the kinetic model and a quadratic penalty function. Maximization of the objective function with respect to each set of parameters was achieved using a preconditioned conjugate gradient algorithm with a specifically developed pre-conditioner. The performance of the direct method was evaluated by comparing voxel- and segment-wise estimates of {{K}1} , the tracer transport rate (ml · min-1 · ml-1), to those obtained using the indirect method applied to both OSEM and OSL-MAP dynamic reconstructions. The proposed direct reconstruction method produced {{K}1} maps with visibly lower noise than the indirect method based on OSEM and OSL-MAP reconstructions. At normal count levels, the direct method was shown to outperform the indirect method based on OSL-MAP in the sense that at matched level of bias, reduced regional noise levels were obtained. At lower count levels, the direct method produced {{K}1} estimates with significantly lower standard deviation across noise realizations than the indirect method based on OSL-MAP at matched bias level. In all cases, the direct method yielded lower noise and standard deviation than the indirect method based on OSEM. Overall, the proposed direct reconstruction offered a better bias-variance tradeoff than the indirect method applied to either OSEM and OSL-MAP. Direct parametric reconstruction as applied to in vivo dynamic PET MPI data is therefore a promising method for producing MBF maps with lower variance.
Parameter Estimation of Partial Differential Equation Models.

PubMed

Xun, Xiaolei; Cao, Jiguo; Mallick, Bani; Carroll, Raymond J; Maity, Arnab

2013-01-01

Partial differential equation (PDE) models are commonly used to model complex dynamic systems in applied sciences such as biology and finance. The forms of these PDE models are usually proposed by experts based on their prior knowledge and understanding of the dynamic system. Parameters in PDE models often have interesting scientific interpretations, but their values are often unknown, and need to be estimated from the measurements of the dynamic system in the present of measurement errors. Most PDEs used in practice have no analytic solutions, and can only be solved with numerical methods. Currently, methods for estimating PDE parameters require repeatedly solving PDEs numerically under thousands of candidate parameter values, and thus the computational load is high. In this article, we propose two methods to estimate parameters in PDE models: a parameter cascading method and a Bayesian approach. In both methods, the underlying dynamic process modeled with the PDE model is represented via basis function expansion. For the parameter cascading method, we develop two nested levels of optimization to estimate the PDE parameters. For the Bayesian method, we develop a joint model for data and the PDE, and develop a novel hierarchical model allowing us to employ Markov chain Monte Carlo (MCMC) techniques to make posterior inference. Simulation studies show that the Bayesian method and parameter cascading method are comparable, and both outperform other available methods in terms of estimation accuracy. The two methods are demonstrated by estimating parameters in a PDE model from LIDAR data.
IDENTIFICATION OF REGIME SHIFTS IN TIME SERIES USING NEIGHBORHOOD STATISTICS

EPA Science Inventory

The identification of alternative dynamic regimes in ecological systems requires several lines of evidence. Previous work on time series analysis of dynamic regimes includes mainly model-fitting methods. We introduce two methods that do not use models. These approaches use state-...

Continuation Methods for Qualitative Analysis of Aircraft Dynamics

NASA Technical Reports Server (NTRS)

Cummings, Peter A.

2004-01-01

A class of numerical methods for constructing bifurcation curves for systems of coupled, non-linear ordinary differential equations is presented. Foundations are discussed, and several variations are outlined along with their respective capabilities. Appropriate background material from dynamical systems theory is presented.
Use of recurrence plots in the analysis of pupil diameter dynamics in narcoleptics

NASA Astrophysics Data System (ADS)

Keegan, Andrew P.; Zbilut, J. P.; Merritt, S. L.; Mercer, P. J.

1993-11-01

Recurrence plots were used to evaluate pupil dynamics of subjects with narcolepsy. Preliminary data indicate that this nonlinear method of analyses may be more useful in revealing underlying deterministic differences than traditional methods like FFT and counting statistics.
Calibration of Reduced Dynamic Models of Power Systems using Phasor Measurement Unit (PMU) Data

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

Zhou, Ning; Lu, Shuai; Singh, Ruchi

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 estimatemore » 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.« less
Application of dynamic recurrent neural networks in nonlinear system identification

NASA Astrophysics Data System (ADS)

Du, Yun; Wu, Xueli; Sun, Huiqin; Zhang, Suying; Tian, Qiang

2006-11-01

An adaptive identification method of simple dynamic recurrent neural network (SRNN) for nonlinear dynamic systems is presented in this paper. This method based on the theory that by using the inner-states feed-back of dynamic network to describe the nonlinear kinetic characteristics of system can reflect the dynamic characteristics more directly, deduces the recursive prediction error (RPE) learning algorithm of SRNN, and improves the algorithm by studying topological structure on recursion layer without the weight values. The simulation results indicate that this kind of neural network can be used in real-time control, due to its less weight values, simpler learning algorithm, higher identification speed, and higher precision of model. It solves the problems of intricate in training algorithm and slow rate in convergence caused by the complicate topological structure in usual dynamic recurrent neural network.
Influence of polygonal wear of railway wheels on the wheel set axle stress

NASA Astrophysics Data System (ADS)

Wu, Xingwen; Chi, Maoru; Wu, Pingbo

2015-11-01

The coupled vehicle/track dynamic model with the flexible wheel set was developed to investigate the effects of polygonal wear on the dynamic stresses of the wheel set axle. In the model, the railway vehicle was modelled by the rigid multibody dynamics. The wheel set was established by the finite element method to analyse the high-frequency oscillation and dynamic stress of wheel set axle induced by the polygonal wear based on the modal stress recovery method. The slab track model was taken into account in which the rail was described by the Timoshenko beam and the three-dimensional solid finite element was employed to establish the concrete slab. Furthermore, the modal superposition method was adopted to calculate the dynamic response of the track. The wheel/rail normal forces and the tangent forces were, respectively, determined by the Hertz nonlinear contact theory and the Shen-Hedrick-Elkins model. Using the coupled vehicle/track dynamic model, the dynamic stresses of wheel set axle with consideration of the ideal polygonal wear and measured polygonal wear were investigated. The results show that the amplitude of wheel/rail normal forces and the dynamic stress of wheel set axle increase as the vehicle speeds rise. Moreover, the impact loads induced by the polygonal wear could excite the resonance of wheel set axle. In the resonance region, the amplitude of the dynamic stress for the wheel set axle would increase considerably comparing with the normal conditions.
Retrieving hydrological connectivity from empirical causality in karst systems

NASA Astrophysics Data System (ADS)

Delforge, Damien; Vanclooster, Marnik; Van Camp, Michel; Poulain, Amaël; Watlet, Arnaud; Hallet, Vincent; Kaufmann, Olivier; Francis, Olivier

2017-04-01

Because of their complexity, karst systems exhibit nonlinear dynamics. Moreover, if one attempts to model a karst, the hidden behavior complicates the choice of the most suitable model. Therefore, both intense investigation methods and nonlinear data analysis are needed to reveal the underlying hydrological connectivity as a prior for a consistent physically based modelling approach. Convergent Cross Mapping (CCM), a recent method, promises to identify causal relationships between time series belonging to the same dynamical systems. The method is based on phase space reconstruction and is suitable for nonlinear dynamics. As an empirical causation detection method, it could be used to highlight the hidden complexity of a karst system by revealing its inner hydrological and dynamical connectivity. Hence, if one can link causal relationships to physical processes, the method should show great potential to support physically based model structure selection. We present the results of numerical experiments using karst model blocks combined in different structures to generate time series from actual rainfall series. CCM is applied between the time series to investigate if the empirical causation detection is consistent with the hydrological connectivity suggested by the karst model.
Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms.

PubMed

Mori, Takaharu; Miyashita, Naoyuki; Im, Wonpil; Feig, Michael; Sugita, Yuji

2016-07-01

This paper reviews various enhanced conformational sampling methods and explicit/implicit solvent/membrane models, as well as their recent applications to the exploration of the structure and dynamics of membranes and membrane proteins. Molecular dynamics simulations have become an essential tool to investigate biological problems, and their success relies on proper molecular models together with efficient conformational sampling methods. The implicit representation of solvent/membrane environments is reasonable approximation to the explicit all-atom models, considering the balance between computational cost and simulation accuracy. Implicit models can be easily combined with replica-exchange molecular dynamics methods to explore a wider conformational space of a protein. Other molecular models and enhanced conformational sampling methods are also briefly discussed. As application examples, we introduce recent simulation studies of glycophorin A, phospholamban, amyloid precursor protein, and mixed lipid bilayers and discuss the accuracy and efficiency of each simulation model and method. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.
General methods for sensitivity analysis of equilibrium dynamics in patch occupancy models

USGS Publications Warehouse

Miller, David A.W.

2012-01-01

Sensitivity analysis is a useful tool for the study of ecological models that has many potential applications for patch occupancy modeling. Drawing from the rich foundation of existing methods for Markov chain models, I demonstrate new methods for sensitivity analysis of the equilibrium state dynamics of occupancy models. Estimates from three previous studies are used to illustrate the utility of the sensitivity calculations: a joint occupancy model for a prey species, its predators, and habitat used by both; occurrence dynamics from a well-known metapopulation study of three butterfly species; and Golden Eagle occupancy and reproductive dynamics. I show how to deal efficiently with multistate models and how to calculate sensitivities involving derived state variables and lower-level parameters. In addition, I extend methods to incorporate environmental variation by allowing for spatial and temporal variability in transition probabilities. The approach used here is concise and general and can fully account for environmental variability in transition parameters. The methods can be used to improve inferences in occupancy studies by quantifying the effects of underlying parameters, aiding prediction of future system states, and identifying priorities for sampling effort.
Computational Models for Nanoscale Fluid Dynamics and Transport Inspired by Nonequilibrium Thermodynamics1

PubMed Central

Radhakrishnan, Ravi; Yu, Hsiu-Yu; Eckmann, David M.; Ayyaswamy, Portonovo S.

2017-01-01

Traditionally, the numerical computation of particle motion in a fluid is resolved through computational fluid dynamics (CFD). However, resolving the motion of nanoparticles poses additional challenges due to the coupling between the Brownian and hydrodynamic forces. Here, we focus on the Brownian motion of a nanoparticle coupled to adhesive interactions and confining-wall-mediated hydrodynamic interactions. We discuss several techniques that are founded on the basis of combining CFD methods with the theory of nonequilibrium statistical mechanics in order to simultaneously conserve thermal equipartition and to show correct hydrodynamic correlations. These include the fluctuating hydrodynamics (FHD) method, the generalized Langevin method, the hybrid method, and the deterministic method. Through the examples discussed, we also show a top-down multiscale progression of temporal dynamics from the colloidal scales to the molecular scales, and the associated fluctuations, hydrodynamic correlations. While the motivation and the examples discussed here pertain to nanoscale fluid dynamics and mass transport, the methodologies presented are rather general and can be easily adopted to applications in convective heat transfer. PMID:28035168
Global Optimal Trajectory in Chaos and NP-Hardness

NASA Astrophysics Data System (ADS)

Latorre, Vittorio; Gao, David Yang

This paper presents an unconventional theory and method for solving general nonlinear dynamical systems. Instead of the direct iterative methods, the discretized nonlinear system is first formulated as a global optimization problem via the least squares method. A newly developed canonical duality theory shows that this nonconvex minimization problem can be solved deterministically in polynomial time if a global optimality condition is satisfied. The so-called pseudo-chaos produced by linear iterative methods are mainly due to the intrinsic numerical error accumulations. Otherwise, the global optimization problem could be NP-hard and the nonlinear system can be really chaotic. A conjecture is proposed, which reveals the connection between chaos in nonlinear dynamics and NP-hardness in computer science. The methodology and the conjecture are verified by applications to the well-known logistic equation, a forced memristive circuit and the Lorenz system. Computational results show that the canonical duality theory can be used to identify chaotic systems and to obtain realistic global optimal solutions in nonlinear dynamical systems. The method and results presented in this paper should bring some new insights into nonlinear dynamical systems and NP-hardness in computational complexity theory.
General method to find the attractors of discrete dynamic models of biological systems.

PubMed

Gan, Xiao; Albert, Réka

2018-04-01

Analyzing the long-term behaviors (attractors) of dynamic models of biological networks can provide valuable insight. We propose a general method that can find the attractors of multilevel discrete dynamical systems by extending a method that finds the attractors of a Boolean network model. The previous method is based on finding stable motifs, subgraphs whose nodes' states can stabilize on their own. We extend the framework from binary states to any finite discrete levels by creating a virtual node for each level of a multilevel node, and describing each virtual node with a quasi-Boolean function. We then create an expanded representation of the multilevel network, find multilevel stable motifs and oscillating motifs, and identify attractors by successive network reduction. In this way, we find both fixed point attractors and complex attractors. We implemented an algorithm, which we test and validate on representative synthetic networks and on published multilevel models of biological networks. Despite its primary motivation to analyze biological networks, our motif-based method is general and can be applied to any finite discrete dynamical system.
General method to find the attractors of discrete dynamic models of biological systems

NASA Astrophysics Data System (ADS)

Gan, Xiao; Albert, Réka

2018-04-01

Analyzing the long-term behaviors (attractors) of dynamic models of biological networks can provide valuable insight. We propose a general method that can find the attractors of multilevel discrete dynamical systems by extending a method that finds the attractors of a Boolean network model. The previous method is based on finding stable motifs, subgraphs whose nodes' states can stabilize on their own. We extend the framework from binary states to any finite discrete levels by creating a virtual node for each level of a multilevel node, and describing each virtual node with a quasi-Boolean function. We then create an expanded representation of the multilevel network, find multilevel stable motifs and oscillating motifs, and identify attractors by successive network reduction. In this way, we find both fixed point attractors and complex attractors. We implemented an algorithm, which we test and validate on representative synthetic networks and on published multilevel models of biological networks. Despite its primary motivation to analyze biological networks, our motif-based method is general and can be applied to any finite discrete dynamical system.
Model-based restoration using light vein for range-gated imaging systems.

PubMed

Wang, Canjin; Sun, Tao; Wang, Tingfeng; Wang, Rui; Guo, Jin; Tian, Yuzhen

2016-09-10

The images captured by an airborne range-gated imaging system are degraded by many factors, such as light scattering, noise, defocus of the optical system, atmospheric disturbances, platform vibrations, and so on. The characteristics of low illumination, few details, and high noise make the state-of-the-art restoration method fail. In this paper, we present a restoration method especially for range-gated imaging systems. The degradation process is divided into two parts: the static part and the dynamic part. For the static part, we establish the physical model of the imaging system according to the laser transmission theory, and estimate the static point spread function (PSF). For the dynamic part, a so-called light vein feature extraction method is presented to estimate the fuzzy parameter of the atmospheric disturbance and platform movement, which make contributions to the dynamic PSF. Finally, combined with the static and dynamic PSF, an iterative updating framework is used to restore the image. Compared with the state-of-the-art methods, the proposed method can effectively suppress ringing artifacts and achieve better performance in a range-gated imaging system.
Method and means for dynamic measurement of rates of adsorption from solutions

DOEpatents

Slomka, Bogdan J.; Buttermore, William H.

1992-05-05

A method and apparatus for dynamic measurement of rates of absorption from solutions. The method has the advantage of avoiding the use of solvent normally used to establish a baseline. The method involves pre-evacuating the adsorbent contained in an adsorbent cell and thereafter rapidly contacting the adsorbent with analytical solution, all without prior exposure of adsorbent to pure solvent. The result is a sharp characteristic adsorption line.
Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.

PubMed

Veis, Libor; Antalík, Andrej; Brabec, Jiří; Neese, Frank; Legeza, Örs; Pittner, Jiří

2016-10-03

In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate "post-DMRG" treatment of dynamic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of nondynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular, N 2 and Cr 2 molecules and also oxo-Mn(Salen), for which we have performed the first post-DMRG computations in order to shed light on the energy ordering of the lowest spin states.
A Hierarchical Multivariate Bayesian Approach to Ensemble Model output Statistics in Atmospheric Prediction

DTIC Science & Technology

2017-09-01

efficacy of statistical post-processing methods downstream of these dynamical model components with a hierarchical multivariate Bayesian approach to...Bayesian hierarchical modeling, Markov chain Monte Carlo methods , Metropolis algorithm, machine learning, atmospheric prediction 15. NUMBER OF PAGES...scale processes. However, this dissertation explores the efficacy of statistical post-processing methods downstream of these dynamical model components
Calibration of gravitational radiation antenna by dynamic Newton field

NASA Astrophysics Data System (ADS)

Suzuki, T.; Tsubono, K.; Kuroda, K.; Hirakawa, H.

1981-07-01

A method is presented of calibrating antennas for gravitational radiation. The method, which used the dynamic Newton field of a rotating body, is suitable in experiments for frequencies up to several hundred hertz. What is more, the method requires no hardware inside the vacuum chamber of the antenna and is particularly convenient for calibration of low-temperature antenna systems.
Displaying R spatial statistics on Google dynamic maps with web applications created by Rwui.

PubMed

Newton, Richard; Deonarine, Andrew; Wernisch, Lorenz

2012-09-24

The R project includes a large variety of packages designed for spatial statistics. Google dynamic maps provide web based access to global maps and satellite imagery. We describe a method for displaying directly the spatial output from an R script on to a Google dynamic map. This is achieved by creating a Java based web application which runs the R script and then displays the results on the dynamic map. In order to make this method easy to implement by those unfamiliar with programming Java based web applications, we have added the method to the options available in the R Web User Interface (Rwui) application. Rwui is an established web application for creating web applications for running R scripts. A feature of Rwui is that all the code for the web application being created is generated automatically so that someone with no knowledge of web programming can make a fully functional web application for running an R script in a matter of minutes. Rwui can now be used to create web applications that will display the results from an R script on a Google dynamic map. Results may be displayed as discrete markers and/or as continuous overlays. In addition, users of the web application may select regions of interest on the dynamic map with mouse clicks and the coordinates of the region of interest will automatically be made available for use by the R script. This method of displaying R output on dynamic maps is designed to be of use in a number of areas. Firstly it allows statisticians, working in R and developing methods in spatial statistics, to easily visualise the results of applying their methods to real world data. Secondly, it allows researchers who are using R to study health geographics data, to display their results directly onto dynamic maps. Thirdly, by creating a web application for running an R script, a statistician can enable users entirely unfamiliar with R to run R coded statistical analyses of health geographics data. Fourthly, we envisage an educational role for such applications.
Mixed models and reduction method for dynamic analysis of anisotropic shells

NASA Technical Reports Server (NTRS)

Noor, A. K.; Peters, J. M.

1985-01-01

A time-domain computational procedure is presented for predicting the dynamic response of laminated anisotropic shells. The two key elements of the procedure are: (1) use of mixed finite element models having independent interpolation (shape) functions for stress resultants and generalized displacements for the spatial discretization of the shell, with the stress resultants allowed to be discontinuous at interelement boundaries; and (2) use of a dynamic reduction method, with the global approximation vectors consisting of the static solution and an orthogonal set of Lanczos vectors. The dynamic reduction is accomplished by means of successive application of the finite element method and the classical Rayleigh-Ritz technique. The finite element method is first used to generate the global approximation vectors. Then the Rayleigh-Ritz technique is used to generate a reduced system of ordinary differential equations in the amplitudes of these modes. The temporal integration of the reduced differential equations is performed by using an explicit half-station central difference scheme (Leap-frog method). The effectiveness of the proposed procedure is demonstrated by means of a numerical example and its advantages over reduction methods used with the displacement formulation are discussed.
Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications.

PubMed

Hirshberg, Barak; Sagiv, Lior; Gerber, R Benny

2017-03-14

Algorithms for quantum molecular dynamics simulations that directly use ab initio methods have many potential applications. In this article, the ab initio classical separable potentials (AICSP) method is proposed as the basis for approximate algorithms of this type. The AICSP method assumes separability of the total time-dependent wave function of the nuclei and employs mean-field potentials that govern the dynamics of each degree of freedom. In the proposed approach, the mean-field potentials are determined by classical ab initio molecular dynamics simulations. The nuclear wave function can thus be propagated in time using the effective potentials generated "on the fly". As a test of the method for realistic systems, calculations of the stationary anharmonic frequencies of hydrogen stretching modes were carried out for several polyatomic systems, including three amino acids and the guanine-cytosine pair of nucleobases. Good agreement with experiments was found. The method scales very favorably with the number of vibrational modes and should be applicable for very large molecules, e.g., peptides. The method should also be applicable for properties such as vibrational line widths and line shapes. Work in these directions is underway.

A data-driven dynamics simulation framework for railway vehicles

NASA Astrophysics Data System (ADS)

Nie, Yinyu; Tang, Zhao; Liu, Fengjia; Chang, Jian; Zhang, Jianjun

2018-03-01

The finite element (FE) method is essential for simulating vehicle dynamics with fine details, especially for train crash simulations. However, factors such as the complexity of meshes and the distortion involved in a large deformation would undermine its calculation efficiency. An alternative method, the multi-body (MB) dynamics simulation provides satisfying time efficiency but limited accuracy when highly nonlinear dynamic process is involved. To maintain the advantages of both methods, this paper proposes a data-driven simulation framework for dynamics simulation of railway vehicles. This framework uses machine learning techniques to extract nonlinear features from training data generated by FE simulations so that specific mesh structures can be formulated by a surrogate element (or surrogate elements) to replace the original mechanical elements, and the dynamics simulation can be implemented by co-simulation with the surrogate element(s) embedded into a MB model. This framework consists of a series of techniques including data collection, feature extraction, training data sampling, surrogate element building, and model evaluation and selection. To verify the feasibility of this framework, we present two case studies, a vertical dynamics simulation and a longitudinal dynamics simulation, based on co-simulation with MATLAB/Simulink and Simpack, and a further comparison with a popular data-driven model (the Kriging model) is provided. The simulation result shows that using the legendre polynomial regression model in building surrogate elements can largely cut down the simulation time without sacrifice in accuracy.
[3D visualization and analysis of vocal fold dynamics].

PubMed

Bohr, C; Döllinger, M; Kniesburges, S; Traxdorf, M

2016-04-01

Visual investigation methods of the larynx mainly allow for the two-dimensional presentation of the three-dimensional structures of the vocal fold dynamics. The vertical component of the vocal fold dynamics is often neglected, yielding a loss of information. The latest studies show that the vertical dynamic components are in the range of the medio-lateral dynamics and play a significant role within the phonation process. This work presents a method for future 3D reconstruction and visualization of endoscopically recorded vocal fold dynamics. The setup contains a high-speed camera (HSC) and a laser projection system (LPS). The LPS projects a regular grid on the vocal fold surfaces and in combination with the HSC allows a three-dimensional reconstruction of the vocal fold surface. Hence, quantitative information on displacements and velocities can be provided. The applicability of the method is presented for one ex-vivo human larynx, one ex-vivo porcine larynx and one synthetic silicone larynx. The setup introduced allows the reconstruction of the entire visible vocal fold surfaces for each oscillation status. This enables a detailed analysis of the three dimensional dynamics (i. e. displacements, velocities, accelerations) of the vocal folds. The next goal is the miniaturization of the LPS to allow clinical in-vivo analysis in humans. We anticipate new insight on dependencies between 3D dynamic behavior and the quality of the acoustic outcome for healthy and disordered phonation.
Use of the dynamic stiffness method to interpret experimental data from a nonlinear system

NASA Astrophysics Data System (ADS)

Tang, Bin; Brennan, M. J.; Gatti, G.

2018-05-01

The interpretation of experimental data from nonlinear structures is challenging, primarily because of dependency on types and levels of excitation, and coupling issues with test equipment. In this paper, the use of the dynamic stiffness method, which is commonly used in the analysis of linear systems, is used to interpret the data from a vibration test of a controllable compressed beam structure coupled to a test shaker. For a single mode of the system, this method facilitates the separation of mass, stiffness and damping effects, including nonlinear stiffness effects. It also allows the separation of the dynamics of the shaker from the structure under test. The approach needs to be used with care, and is only suitable if the nonlinear system has a response that is predominantly at the excitation frequency. For the structure under test, the raw experimental data revealed little about the underlying causes of the dynamic behaviour. However, the dynamic stiffness approach allowed the effects due to the nonlinear stiffness to be easily determined.
Koopman operator theory: Past, present, and future

NASA Astrophysics Data System (ADS)

Brunton, Steven; Kaiser, Eurika; Kutz, Nathan

2017-11-01

Koopman operator theory has emerged as a dominant method to represent nonlinear dynamics in terms of an infinite-dimensional linear operator. The Koopman operator acts on the space of all possible measurement functions of the system state, advancing these measurements with the flow of the dynamics. A linear representation of nonlinear dynamics has tremendous potential to enable the prediction, estimation, and control of nonlinear systems with standard textbook methods developed for linear systems. Dynamic mode decomposition has become the leading data-driven method to approximate the Koopman operator, although there are still open questions and challenges around how to obtain accurate approximations for strongly nonlinear systems. This talk will provide an introductory overview of modern Koopman operator theory, reviewing the basics and describing recent theoretical and algorithmic developments. Particular emphasis will be placed on the use of data-driven Koopman theory to characterize and control high-dimensional fluid dynamic systems. This talk will also address key advances in the rapidly growing fields of machine learning and data science that are likely to drive future developments.
PathFinder: reconstruction and dynamic visualization of metabolic pathways.

PubMed

Goesmann, Alexander; Haubrock, Martin; Meyer, Folker; Kalinowski, Jörn; Giegerich, Robert

2002-01-01

Beyond methods for a gene-wise annotation and analysis of sequenced genomes new automated methods for functional analysis on a higher level are needed. The identification of realized metabolic pathways provides valuable information on gene expression and regulation. Detection of incomplete pathways helps to improve a constantly evolving genome annotation or discover alternative biochemical pathways. To utilize automated genome analysis on the level of metabolic pathways new methods for the dynamic representation and visualization of pathways are needed. PathFinder is a tool for the dynamic visualization of metabolic pathways based on annotation data. Pathways are represented as directed acyclic graphs, graph layout algorithms accomplish the dynamic drawing and visualization of the metabolic maps. A more detailed analysis of the input data on the level of biochemical pathways helps to identify genes and detect improper parts of annotations. As an Relational Database Management System (RDBMS) based internet application PathFinder reads a list of EC-numbers or a given annotation in EMBL- or Genbank-format and dynamically generates pathway graphs.
Application of Dynamic Analysis in Semi-Analytical Finite Element Method.

PubMed

Liu, Pengfei; Xing, Qinyan; Wang, Dawei; Oeser, Markus

2017-08-30

Analyses of dynamic responses are significantly important for the design, maintenance and rehabilitation of asphalt pavement. In order to evaluate the dynamic responses of asphalt pavement under moving loads, a specific computational program, SAFEM, was developed based on a semi-analytical finite element method. This method is three-dimensional and only requires a two-dimensional FE discretization by incorporating Fourier series in the third dimension. In this paper, the algorithm to apply the dynamic analysis to SAFEM was introduced in detail. Asphalt pavement models under moving loads were built in the SAFEM and commercial finite element software ABAQUS to verify the accuracy and efficiency of the SAFEM. The verification shows that the computational accuracy of SAFEM is high enough and its computational time is much shorter than ABAQUS. Moreover, experimental verification was carried out and the prediction derived from SAFEM is consistent with the measurement. Therefore, the SAFEM is feasible to reliably predict the dynamic response of asphalt pavement under moving loads, thus proving beneficial to road administration in assessing the pavement's state.
On the dynamics of a generalized predator-prey system with Z-type control.

PubMed

Lacitignola, Deborah; Diele, Fasma; Marangi, Carmela; Provenzale, Antonello

2016-10-01

We apply the Z-control approach to a generalized predator-prey system and consider the specific case of indirect control of the prey population. We derive the associated Z-controlled model and investigate its properties from the point of view of the dynamical systems theory. The key role of the design parameter λ for the successful application of the method is stressed and related to specific dynamical properties of the Z-controlled model. Critical values of the design parameter are also found, delimiting the λ-range for the effectiveness of the Z-method. Analytical results are then numerically validated by the means of two ecological models: the classical Lotka-Volterra model and a model related to a case study of the wolf-wild boar dynamics in the Alta Murgia National Park. Investigations on these models also highlight how the Z-control method acts in respect to different dynamical regimes of the uncontrolled model. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.
Development of a New Method to Investigate the Dynamic Friction Behavior of Interfaces Using a Kolsky Tension Bar

DOE PAGES

Sanborn, B.; Song, B.; Nishida, E.

2017-11-02

In order to understand interfacial interaction of a bi-material during an impact loading event, the dynamic friction coefficient is one of the key parameters that must be characterized and quantified. In this study, a new experimental method to determine the dynamic friction coefficient between two metals was developed by using a Kolsky tension bar and a custom-designed friction fixture. Polyvinylidene fluoride (PVDF) force sensors were used to measure the normal force applied to the friction tribo pairs and the friction force was measured with conventional Kolsky tension bar method. To evaluate the technique, the dynamic friction coefficient between 4340 steelmore » and 7075-T6 aluminum was investigated at an impact speed of approximately 8 m/s. Additionally, the dynamic friction coefficient of the tribo pairs with varied surface roughness was also investigated. The data suggest that higher surface roughness leads to higher friction coefficients at the same speed of 8 m/s.« less
The effect of inertial coupling in the dynamics and control of flexible robotic manipulators

NASA Technical Reports Server (NTRS)

Tesar, Delbert; Curran, Carol Cockrell; Graves, Philip Lee

1988-01-01

A general model of the dynamics of flexible robotic manipulators is presented, including the gross motion of the links, the vibrations of the links and joints, and the dynamic coupling between the gross motions and vibrations. The vibrations in the links may be modeled using lumped parameters, truncated modal summation, a component mode synthesis method, or a mixture of these methods. The local link inertia matrix is derived to obtain the coupling terms between the gross motion of the link and the vibrations of the link. Coupling between the motions of the links results from the kinematic model, which utilizes the method of kinematic influence. The model is used to simulate the dynamics of a flexible space-based robotic manipulator which is attached to a spacecraft, and is free to move with respect to the inertial reference frame. This model may be used to study the dynamic response of the manipulator to the motions of its joints, or to externally applied disturbances.
A multi-state trajectory method for non-adiabatic dynamics simulations

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

Tao, Guohua, E-mail: taogh@pkusz.edu.cn

2016-03-07

A multi-state trajectory approach is proposed to describe nuclear-electron coupled dynamics in nonadiabatic simulations. In this approach, each electronic state is associated with an individual trajectory, among which electronic transition occurs. The set of these individual trajectories constitutes a multi-state trajectory, and nuclear dynamics is described by one of these individual trajectories as the system is on the corresponding state. The total nuclear-electron coupled dynamics is obtained from the ensemble average of the multi-state trajectories. A variety of benchmark systems such as the spin-boson system have been tested and the results generated using the quasi-classical version of the method showmore » reasonably good agreement with the exact quantum calculations. Featured in a clear multi-state picture, high efficiency, and excellent numerical stability, the proposed method may have advantages in being implemented to realistic complex molecular systems, and it could be straightforwardly applied to general nonadiabatic dynamics involving multiple states.« less
Separation of left and right lungs using 3D information of sequential CT images and a guided dynamic programming algorithm

PubMed Central

Park, Sang Cheol; Leader, Joseph Ken; Tan, Jun; Lee, Guee Sang; Kim, Soo Hyung; Na, In Seop; Zheng, Bin

2011-01-01

Objective this article presents a new computerized scheme that aims to accurately and robustly separate left and right lungs on CT examinations. Methods we developed and tested a method to separate the left and right lungs using sequential CT information and a guided dynamic programming algorithm using adaptively and automatically selected start point and end point with especially severe and multiple connections. Results the scheme successfully identified and separated all 827 connections on the total 4034 CT images in an independent testing dataset of CT examinations. The proposed scheme separated multiple connections regardless of their locations, and the guided dynamic programming algorithm reduced the computation time to approximately 4.6% in comparison with the traditional dynamic programming and avoided the permeation of the separation boundary into normal lung tissue. Conclusions The proposed method is able to robustly and accurately disconnect all connections between left and right lungs and the guided dynamic programming algorithm is able to remove redundant processing. PMID:21412104
Petri net-based method for the analysis of the dynamics of signal propagation in signaling pathways.

PubMed

Hardy, Simon; Robillard, Pierre N

2008-01-15

Cellular signaling networks are dynamic systems that propagate and process information, and, ultimately, cause phenotypical responses. Understanding the circuitry of the information flow in cells is one of the keys to understanding complex cellular processes. The development of computational quantitative models is a promising avenue for attaining this goal. Not only does the analysis of the simulation data based on the concentration variations of biological compounds yields information about systemic state changes, but it is also very helpful for obtaining information about the dynamics of signal propagation. This article introduces a new method for analyzing the dynamics of signal propagation in signaling pathways using Petri net theory. The method is demonstrated with the Ca(2+)/calmodulin-dependent protein kinase II (CaMKII) regulation network. The results constitute temporal information about signal propagation in the network, a simplified graphical representation of the network and of the signal propagation dynamics and a characterization of some signaling routes as regulation motifs.
An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

NASA Astrophysics Data System (ADS)

Miao, Linling; Young, Charles D.; Sing, Charles E.

2017-07-01

Brownian Dynamics (BD) simulations are a standard tool for understanding the dynamics of polymers in and out of equilibrium. Quantitative comparison can be made to rheological measurements of dilute polymer solutions, as well as direct visual observations of fluorescently labeled DNA. The primary computational challenge with BD is the expensive calculation of hydrodynamic interactions (HI), which are necessary to capture physically realistic dynamics. The full HI calculation, performed via a Cholesky decomposition every time step, scales with the length of the polymer as O(N3). This limits the calculation to a few hundred simulated particles. A number of approximations in the literature can lower this scaling to O(N2 - N2.25), and explicit solvent methods scale as O(N); however both incur a significant constant per-time step computational cost. Despite this progress, there remains a need for new or alternative methods of calculating hydrodynamic interactions; large polymer chains or semidilute polymer solutions remain computationally expensive. In this paper, we introduce an alternative method for calculating approximate hydrodynamic interactions. Our method relies on an iterative scheme to establish self-consistency between a hydrodynamic matrix that is averaged over simulation and the hydrodynamic matrix used to run the simulation. Comparison to standard BD simulation and polymer theory results demonstrates that this method quantitatively captures both equilibrium and steady-state dynamics after only a few iterations. The use of an averaged hydrodynamic matrix allows the computationally expensive Brownian noise calculation to be performed infrequently, so that it is no longer the bottleneck of the simulation calculations. We also investigate limitations of this conformational averaging approach in ring polymers.
Tensor-based dynamic reconstruction method for electrical capacitance tomography

NASA Astrophysics Data System (ADS)

Lei, J.; Mu, H. P.; Liu, Q. B.; Li, Z. H.; Liu, S.; Wang, X. Y.

2017-03-01

Electrical capacitance tomography (ECT) is an attractive visualization measurement method, in which the acquisition of high-quality images is beneficial for the understanding of the underlying physical or chemical mechanisms of the dynamic behaviors of the measurement objects. In real-world measurement environments, imaging objects are often in a dynamic process, and the exploitation of the spatial-temporal correlations related to the dynamic nature will contribute to improving the imaging quality. Different from existing imaging methods that are often used in ECT measurements, in this paper a dynamic image sequence is stacked into a third-order tensor that consists of a low rank tensor and a sparse tensor within the framework of the multiple measurement vectors model and the multi-way data analysis method. The low rank tensor models the similar spatial distribution information among frames, which is slowly changing over time, and the sparse tensor captures the perturbations or differences introduced in each frame, which is rapidly changing over time. With the assistance of the Tikhonov regularization theory and the tensor-based multi-way data analysis method, a new cost function, with the considerations of the multi-frames measurement data, the dynamic evolution information of a time-varying imaging object and the characteristics of the low rank tensor and the sparse tensor, is proposed to convert the imaging task in the ECT measurement into a reconstruction problem of a third-order image tensor. An effective algorithm is developed to search for the optimal solution of the proposed cost function, and the images are reconstructed via a batching pattern. The feasibility and effectiveness of the developed reconstruction method are numerically validated.
Markov and non-Markov processes in complex systems by the dynamical information entropy

NASA Astrophysics Data System (ADS)

Yulmetyev, R. M.; Gafarov, F. M.

1999-12-01

We consider the Markov and non-Markov processes in complex systems by the dynamical information Shannon entropy (DISE) method. The influence and important role of the two mutually dependent channels of entropy alternation (creation or generation of correlation) and anti-correlation (destroying or annihilation of correlation) have been discussed. The developed method has been used for the analysis of the complex systems of various natures: slow neutron scattering in liquid cesium, psychology (short-time numeral and pattern human memory and effect of stress on the dynamical taping-test), random dynamics of RR-intervals in human ECG (problem of diagnosis of various disease of the human cardio-vascular systems), chaotic dynamics of the parameters of financial markets and ecological systems.
A painless and constraint-free method to estimate viscoelastic passive dynamics of limbs' joints to support diagnosis of neuromuscular diseases.

PubMed

Venture, Gentiane; Nakamura, Yoshihiko; Yamane, Katsu; Hirashima, Masaya

2007-01-01

Though seldom identified, the human joints dynamics is important in the fields of medical robotics and medical research. We present a general solution to estimate in-vivo and simultaneously the passive dynamics of the human limbs' joints. It is based on the use of the multi-body description of the human body and its kinematics and dynamics computations. The linear passive joint dynamics of the shoulders and the elbows: stiffness, viscosity and friction, is estimated simultaneously using the linear least squares method. Acquisition of movements is achieved with an optical motion capture studio on one examinee during the clinical diagnosis of neuromuscular diseases. Experimental results are given and discussed.
Identifying effective connectivity parameters in simulated fMRI: a direct comparison of switching linear dynamic system, stochastic dynamic causal, and multivariate autoregressive models

PubMed Central

Smith, Jason F.; Chen, Kewei; Pillai, Ajay S.; Horwitz, Barry

2013-01-01

The number and variety of connectivity estimation methods is likely to continue to grow over the coming decade. Comparisons between methods are necessary to prune this growth to only the most accurate and robust methods. However, the nature of connectivity is elusive with different methods potentially attempting to identify different aspects of connectivity. Commonalities of connectivity definitions across methods upon which base direct comparisons can be difficult to derive. Here, we explicitly define “effective connectivity” using a common set of observation and state equations that are appropriate for three connectivity methods: dynamic causal modeling (DCM), multivariate autoregressive modeling (MAR), and switching linear dynamic systems for fMRI (sLDSf). In addition while deriving this set, we show how many other popular functional and effective connectivity methods are actually simplifications of these equations. We discuss implications of these connections for the practice of using one method to simulate data for another method. After mathematically connecting the three effective connectivity methods, simulated fMRI data with varying numbers of regions and task conditions is generated from the common equation. This simulated data explicitly contains the type of the connectivity that the three models were intended to identify. Each method is applied to the simulated data sets and the accuracy of parameter identification is analyzed. All methods perform above chance levels at identifying correct connectivity parameters. The sLDSf method was superior in parameter estimation accuracy to both DCM and MAR for all types of comparisons. PMID:23717258
Reconstruction of network topology using status-time-series data

NASA Astrophysics Data System (ADS)

Pandey, Pradumn Kumar; Badarla, Venkataramana

2018-01-01

Uncovering the heterogeneous connection pattern of a networked system from the available status-time-series (STS) data of a dynamical process on the network is of great interest in network science and known as a reverse engineering problem. Dynamical processes on a network are affected by the structure of the network. The dependency between the diffusion dynamics and structure of the network can be utilized to retrieve the connection pattern from the diffusion data. Information of the network structure can help to devise the control of dynamics on the network. In this paper, we consider the problem of network reconstruction from the available status-time-series (STS) data using matrix analysis. The proposed method of network reconstruction from the STS data is tested successfully under susceptible-infected-susceptible (SIS) diffusion dynamics on real-world and computer-generated benchmark networks. High accuracy and efficiency of the proposed reconstruction procedure from the status-time-series data define the novelty of the method. Our proposed method outperforms compressed sensing theory (CST) based method of network reconstruction using STS data. Further, the same procedure of network reconstruction is applied to the weighted networks. The ordering of the edges in the weighted networks is identified with high accuracy.
Adaptive Actor-Critic Design-Based Integral Sliding-Mode Control for Partially Unknown Nonlinear Systems With Input Disturbances.

PubMed

Fan, Quan-Yong; Yang, Guang-Hong

2016-01-01

This paper is concerned with the problem of integral sliding-mode control for a class of nonlinear systems with input disturbances and unknown nonlinear terms through the adaptive actor-critic (AC) control method. The main objective is to design a sliding-mode control methodology based on the adaptive dynamic programming (ADP) method, so that the closed-loop system with time-varying disturbances is stable and the nearly optimal performance of the sliding-mode dynamics can be guaranteed. In the first step, a neural network (NN)-based observer and a disturbance observer are designed to approximate the unknown nonlinear terms and estimate the input disturbances, respectively. Based on the NN approximations and disturbance estimations, the discontinuous part of the sliding-mode control is constructed to eliminate the effect of the disturbances and attain the expected equivalent sliding-mode dynamics. Then, the ADP method with AC structure is presented to learn the optimal control for the sliding-mode dynamics online. Reconstructed tuning laws are developed to guarantee the stability of the sliding-mode dynamics and the convergence of the weights of critic and actor NNs. Finally, the simulation results are presented to illustrate the effectiveness of the proposed method.
Local Viscoelastic Properties of Live Cells Investigated Using Dynamic and Quasi-Static Atomic Force Microscopy Methods

PubMed Central

Cartagena, Alexander; Raman, Arvind

2014-01-01

The measurement of viscoelasticity of cells in physiological environments with high spatio-temporal resolution is a key goal in cell mechanobiology. Traditionally only the elastic properties have been measured from quasi-static force-distance curves using the atomic force microscope (AFM). Recently, dynamic AFM-based methods have been proposed to map the local in vitro viscoelastic properties of living cells with nanoscale resolution. However, the differences in viscoelastic properties estimated from such dynamic and traditional quasi-static techniques are poorly understood. In this work we quantitatively reconstruct the local force and dissipation gradients (viscoelasticity) on live fibroblast cells in buffer solutions using Lorentz force excited cantilevers and present a careful comparison between mechanical properties (local stiffness and damping) extracted using dynamic and quasi-static force spectroscopy methods. The results highlight the dependence of measured viscoelastic properties on both the frequency at which the chosen technique operates as well as the interactions with subcellular components beyond certain indentation depth, both of which are responsible for differences between the viscoelasticity property maps acquired using the dynamic AFM method against the quasi-static measurements. PMID:24606928

Fast optimization of binary clusters using a novel dynamic lattice searching method.

PubMed

Wu, Xia; Cheng, Wen

2014-09-28

Global optimization of binary clusters has been a difficult task despite of much effort and many efficient methods. Directing toward two types of elements (i.e., homotop problem) in binary clusters, two classes of virtual dynamic lattices are constructed and a modified dynamic lattice searching (DLS) method, i.e., binary DLS (BDLS) method, is developed. However, it was found that the BDLS can only be utilized for the optimization of binary clusters with small sizes because homotop problem is hard to be solved without atomic exchange operation. Therefore, the iterated local search (ILS) method is adopted to solve homotop problem and an efficient method based on the BDLS method and ILS, named as BDLS-ILS, is presented for global optimization of binary clusters. In order to assess the efficiency of the proposed method, binary Lennard-Jones clusters with up to 100 atoms are investigated. Results show that the method is proved to be efficient. Furthermore, the BDLS-ILS method is also adopted to study the geometrical structures of (AuPd)79 clusters with DFT-fit parameters of Gupta potential.
Numerical method of lines for the relaxational dynamics of nematic liquid crystals.

PubMed

Bhattacharjee, A K; Menon, Gautam I; Adhikari, R

2008-08-01

We propose an efficient numerical scheme, based on the method of lines, for solving the Landau-de Gennes equations describing the relaxational dynamics of nematic liquid crystals. Our method is computationally easy to implement, balancing requirements of efficiency and accuracy. We benchmark our method through the study of the following problems: the isotropic-nematic interface, growth of nematic droplets in the isotropic phase, and the kinetics of coarsening following a quench into the nematic phase. Our results, obtained through solutions of the full coarse-grained equations of motion with no approximations, provide a stringent test of the de Gennes ansatz for the isotropic-nematic interface, illustrate the anisotropic character of droplets in the nucleation regime, and validate dynamical scaling in the coarsening regime.
Analysis of Electrowetting Dynamics with Level Set Method

NASA Astrophysics Data System (ADS)

Park, Jun Kwon; Hong, Jiwoo; Kang, Kwan Hyoung

2009-11-01

Electrowetting is a versatile tool to handle tiny droplets and forms a backbone of digital microfluidics. Numerical analysis is necessary to fully understand the dynamics of electrowetting, especially in designing electrowetting-based liquid lenses and reflective displays. We developed a numerical method to analyze the general contact-line problems, incorporating dynamic contact angle models. The method was applied to the analysis of spreading process of a sessile droplet for step input voltages in electrowetting. The result was compared with experimental data and analytical result which is based on the spectral method. It is shown that contact line friction significantly affects the contact line motion and the oscillation amplitude. The pinning process of contact line was well represented by including the hysteresis effect in the contact angle models.
First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2018-04-01

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.
Planning a dynamic kill

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

Abel, L.W.

1996-05-01

This article discusses the methodology, design philosophy, and guidelines for planning a dynamic-kill operation for a wild well. The topics covered are two methods of computer analysis for designing dynamic-kill requirements, the design process, determining the pumping spread, and the pitfalls that a designer faces in planning a dynamic kill.
The Contact Dynamics method: A nonsmooth story

NASA Astrophysics Data System (ADS)

Dubois, Frédéric; Acary, Vincent; Jean, Michel

2018-03-01

When velocity jumps are occurring, the dynamics is said to be nonsmooth. For instance, in collections of contacting rigid bodies, jumps are caused by shocks and dry friction. Without compliance at the interface, contact laws are not only non-differentiable in the usual sense but also multi-valued. Modeling contacting bodies is of interest in order to understand the behavior of numerous mechanical systems such as flexible multi-body systems, granular materials or masonry. These granular materials behave puzzlingly either like a solid or a fluid and a description in the frame of classical continuous mechanics would be welcome though far to be satisfactory nowadays. Jean-Jacques Moreau greatly contributed to convex analysis, functions of bounded variations, differential measure theory, sweeping process theory, definitive mathematical tools to deal with nonsmooth dynamics. He converted all these underlying theoretical ideas into an original nonsmooth implicit numerical method called Contact Dynamics (CD); a robust and efficient method to simulate large collections of bodies with frictional contacts and impacts. The CD method offers a very interesting complementary alternative to the family of smoothed explicit numerical methods, often called Distinct Elements Method (DEM). In this paper developments and improvements of the CD method are presented together with a critical comparative review of advantages and drawbacks of both approaches. xml:lang="fr"
A comprehensive study of the delay vector variance method for quantification of nonlinearity in dynamical systems

PubMed Central

Mandic, D. P.; Ryan, K.; Basu, B.; Pakrashi, V.

2016-01-01

Although vibration monitoring is a popular method to monitor and assess dynamic structures, quantification of linearity or nonlinearity of the dynamic responses remains a challenging problem. We investigate the delay vector variance (DVV) method in this regard in a comprehensive manner to establish the degree to which a change in signal nonlinearity can be related to system nonlinearity and how a change in system parameters affects the nonlinearity in the dynamic response of the system. A wide range of theoretical situations are considered in this regard using a single degree of freedom (SDOF) system to obtain numerical benchmarks. A number of experiments are then carried out using a physical SDOF model in the laboratory. Finally, a composite wind turbine blade is tested for different excitations and the dynamic responses are measured at a number of points to extend the investigation to continuum structures. The dynamic responses were measured using accelerometers, strain gauges and a Laser Doppler vibrometer. This comprehensive study creates a numerical and experimental benchmark for structurally dynamical systems where output-only information is typically available, especially in the context of DVV. The study also allows for comparative analysis between different systems driven by the similar input. PMID:26909175
Static and dynamic light scattering by red blood cells: A numerical study.

PubMed

Mauer, Johannes; Peltomäki, Matti; Poblete, Simón; Gompper, Gerhard; Fedosov, Dmitry A

2017-01-01

Light scattering is a well-established experimental technique, which gains more and more popularity in the biological field because it offers the means for non-invasive imaging and detection. However, the interpretation of light-scattering signals remains challenging due to the complexity of most biological systems. Here, we investigate static and dynamic scattering properties of red blood cells (RBCs) using two mesoscopic hydrodynamics simulation methods-multi-particle collision dynamics and dissipative particle dynamics. Light scattering is studied for various membrane shear elasticities, bending rigidities, and RBC shapes (e.g., biconcave and stomatocyte). Simulation results from the two simulation methods show good agreement, and demonstrate that the static light scattering of a diffusing RBC is not very sensitive to the changes in membrane properties and moderate alterations in cell shapes. We also compute dynamic light scattering of a diffusing RBC, from which dynamic properties of RBCs such as diffusion coefficients can be accessed. In contrast to static light scattering, the dynamic measurements can be employed to differentiate between the biconcave and stomatocytic RBC shapes and generally allow the differentiation based on the membrane properties. Our simulation results can be used for better understanding of light scattering by RBCs and the development of new non-invasive methods for blood-flow monitoring.
A Sensor Dynamic Measurement Error Prediction Model Based on NAPSO-SVM

PubMed Central

Jiang, Minlan; Jiang, Lan; Jiang, Dingde; Li, Fei

2018-01-01

Dynamic measurement error correction is an effective way to improve sensor precision. Dynamic measurement error prediction is an important part of error correction, and support vector machine (SVM) is often used for predicting the dynamic measurement errors of sensors. Traditionally, the SVM parameters were always set manually, which cannot ensure the model’s performance. In this paper, a SVM method based on an improved particle swarm optimization (NAPSO) is proposed to predict the dynamic measurement errors of sensors. Natural selection and simulated annealing are added in the PSO to raise the ability to avoid local optima. To verify the performance of NAPSO-SVM, three types of algorithms are selected to optimize the SVM’s parameters: the particle swarm optimization algorithm (PSO), the improved PSO optimization algorithm (NAPSO), and the glowworm swarm optimization (GSO). The dynamic measurement error data of two sensors are applied as the test data. The root mean squared error and mean absolute percentage error are employed to evaluate the prediction models’ performances. The experimental results show that among the three tested algorithms the NAPSO-SVM method has a better prediction precision and a less prediction errors, and it is an effective method for predicting the dynamic measurement errors of sensors. PMID:29342942
Investigating flow patterns and related dynamics in multi-instability turbulent plasmas using a three-point cross-phase time delay estimation velocimetry scheme

NASA Astrophysics Data System (ADS)

Brandt, C.; Thakur, S. C.; Tynan, G. R.

2016-04-01

Complexities of flow patterns in the azimuthal cross-section of a cylindrical magnetized helicon plasma and the corresponding plasma dynamics are investigated by means of a novel scheme for time delay estimation velocimetry. The advantage of this introduced method is the capability of calculating the time-averaged 2D velocity fields of propagating wave-like structures and patterns in complex spatiotemporal data. It is able to distinguish and visualize the details of simultaneously present superimposed entangled dynamics and it can be applied to fluid-like systems exhibiting frequently repeating patterns (e.g., waves in plasmas, waves in fluids, dynamics in planetary atmospheres, etc.). The velocity calculations are based on time delay estimation obtained from cross-phase analysis of time series. Each velocity vector is unambiguously calculated from three time series measured at three different non-collinear spatial points. This method, when applied to fast imaging, has been crucial to understand the rich plasma dynamics in the azimuthal cross-section of a cylindrical linear magnetized helicon plasma. The capabilities and the limitations of this velocimetry method are discussed and demonstrated for two completely different plasma regimes, i.e., for quasi-coherent wave dynamics and for complex broadband wave dynamics involving simultaneously present multiple instabilities.
Investigating flow patterns and related dynamics in multi-instability turbulent plasmas using a three-point cross-phase time delay estimation velocimetry scheme

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

Brandt, C.; Max-Planck-Institute for Plasma Physics, Wendelsteinstr. 1, D-17491 Greifswald; Thakur, S. C.

2016-04-15

Complexities of flow patterns in the azimuthal cross-section of a cylindrical magnetized helicon plasma and the corresponding plasma dynamics are investigated by means of a novel scheme for time delay estimation velocimetry. The advantage of this introduced method is the capability of calculating the time-averaged 2D velocity fields of propagating wave-like structures and patterns in complex spatiotemporal data. It is able to distinguish and visualize the details of simultaneously present superimposed entangled dynamics and it can be applied to fluid-like systems exhibiting frequently repeating patterns (e.g., waves in plasmas, waves in fluids, dynamics in planetary atmospheres, etc.). The velocity calculationsmore » are based on time delay estimation obtained from cross-phase analysis of time series. Each velocity vector is unambiguously calculated from three time series measured at three different non-collinear spatial points. This method, when applied to fast imaging, has been crucial to understand the rich plasma dynamics in the azimuthal cross-section of a cylindrical linear magnetized helicon plasma. The capabilities and the limitations of this velocimetry method are discussed and demonstrated for two completely different plasma regimes, i.e., for quasi-coherent wave dynamics and for complex broadband wave dynamics involving simultaneously present multiple instabilities.« less
Automated adaptive inference of phenomenological dynamical models

NASA Astrophysics Data System (ADS)

Daniels, Bryan

Understanding the dynamics of biochemical systems can seem impossibly complicated at the microscopic level: detailed properties of every molecular species, including those that have not yet been discovered, could be important for producing macroscopic behavior. The profusion of data in this area has raised the hope that microscopic dynamics might be recovered in an automated search over possible models, yet the combinatorial growth of this space has limited these techniques to systems that contain only a few interacting species. We take a different approach inspired by coarse-grained, phenomenological models in physics. Akin to a Taylor series producing Hooke's Law, forgoing microscopic accuracy allows us to constrain the search over dynamical models to a single dimension. This makes it feasible to infer dynamics with very limited data, including cases in which important dynamical variables are unobserved. We name our method Sir Isaac after its ability to infer the dynamical structure of the law of gravitation given simulated planetary motion data. Applying the method to output from a microscopically complicated but macroscopically simple biological signaling model, it is able to adapt the level of detail to the amount of available data. Finally, using nematode behavioral time series data, the method discovers an effective switch between behavioral attractors after the application of a painful stimulus.
A Method to Capture Macroslip at Bolted Interfaces

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

Hopkins, Ronald Neil; Heitman, Lili Anne Akin

2015-10-01

Relative motion at bolted connections can occur for large shock loads as the internal shear force in the bolted connection overcomes the frictional resistive force. This macroslip in a structure dissipates energy and reduces the response of the components above the bolted connection. There is a need to be able to capture macroslip behavior in a structural dynamics model. A linear model and many nonlinear models are not able to predict marcoslip effectively. The proposed method to capture macroslip is to use the multi-body dynamics code ADAMS to model joints with 3-D contact at the bolted interfaces. This model includesmore » both static and dynamic friction. The joints are preloaded and the pinning effect when a bolt shank impacts a through hole inside diameter is captured. Substructure representations of the components are included to account for component flexibility and dynamics. This method was applied to a simplified model of an aerospace structure and validation experiments were performed to test the adequacy of the method.« less
A Method to Capture Macroslip at Bolted Interfaces [PowerPoint

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

Hopkins, Ronald Neil; Heitman, Lili Anne Akin

2016-01-01

Relative motion at bolted connections can occur for large shock loads as the internal shear force in the bolted connection overcomes the frictional resistive force. This macroslip in a structure dissipates energy and reduces the response of the components above the bolted connection. There is a need to be able to capture macroslip behavior in a structural dynamics model. A linear model and many nonlinear models are not able to predict marcoslip effectively. The proposed method to capture macroslip is to use the multi-body dynamics code ADAMS to model joints with 3-D contact at the bolted interfaces. This model includesmore » both static and dynamic friction. The joints are preloaded and the pinning effect when a bolt shank impacts a through hole inside diameter is captured. Substructure representations of the components are included to account for component flexibility and dynamics. This method was applied to a simplified model of an aerospace structure and validation experiments were performed to test the adequacy of the method.« less
Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

PubMed

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Ruqiang; Chen, Xuefeng; Li, Weihua

Modern mathematics has commonly been utilized as an effective tool to model mechanical equipment so that their dynamic characteristics can be studied analytically. This will help identify potential failures of mechanical equipment by observing change in the equipment’s dynamic parameters. On the other hand, dynamic signals are also important and provide reliable information about the equipment’s working status. Modern mathematics has also provided us with a systematic way to design and implement various signal processing methods, which are used to analyze these dynamic signals, and to enhance intrinsic signal components that are directly related to machine failures. This special issuemore » is aimed at stimulating not only new insights on mathematical methods for modeling but also recently developed signal processing methods, such as sparse decomposition with potential applications in machine fault diagnosis. Finally, the papers included in this special issue provide a glimpse into some of the research and applications in the field of machine fault diagnosis through applications of the modern mathematical methods.« less
Dynamic Analysis With Stress Mode Animation by the Integrated Force Method

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Coroneos, Rula M.; Hopkins, Dale A.

1997-01-01

Dynamic animation of stresses and displacements, which complement each other, can be a useful tool in the analysis and design of structural components. At the present time only displacement-mode animation is available through the popular stiffness formulation. This paper attempts to complete this valuable visualization tool by augmenting the existing art with stress mode animation. The reformulated method of forces, which in the literature is known as the integrated force method (IFM), became the analyzer of choice for the development of stress mode animation because stresses are the primary unknowns of its dynamic analysis. Animation of stresses and displacements, which have been developed successfully through the IFM analyzers, is illustrated in several examples along with a brief introduction to IFM dynamic analysis. The usefulness of animation in design optimization is illustrated considering the spacer structure component of the International Space Station as an example. An overview of the integrated force method analysis code (IFM/ANALYZERS) is provided in the appendix.
Multiphysics elastodynamic finite element analysis of space debris deorbit stability and efficiency by electrodynamic tethers

NASA Astrophysics Data System (ADS)

Li, Gangqiang; Zhu, Zheng H.; Ruel, Stephane; Meguid, S. A.

2017-08-01

This paper developed a new multiphysics finite element method for the elastodynamic analysis of space debris deorbit by a bare flexible electrodynamic tether. Orbital motion limited theory and dynamics of flexible electrodynamic tethers are discretized by the finite element method, where the motional electric field is variant along the tether and coupled with tether deflection and motion. Accordingly, the electrical current and potential bias profiles of tether are solved together with the tether dynamics by the nodal position finite element method. The newly proposed multiphysics finite element method is applied to analyze the deorbit dynamics of space debris by electrodynamic tethers with a two-stage energy control strategy to ensure an efficient and stable deorbit process. Numerical simulations are conducted to study the coupled effect between the motional electric field and the tether dynamics. The results reveal that the coupling effect has a significant influence on the tether stability and the deorbit performance. It cannot be ignored when the libration and deflection of the tether are significant.
Efficient and stable exponential time differencing Runge-Kutta methods for phase field elastic bending energy models

NASA Astrophysics Data System (ADS)

Wang, Xiaoqiang; Ju, Lili; Du, Qiang

2016-07-01

The Willmore flow formulated by phase field dynamics based on the elastic bending energy model has been widely used to describe the shape transformation of biological lipid vesicles. In this paper, we develop and investigate some efficient and stable numerical methods for simulating the unconstrained phase field Willmore dynamics and the phase field Willmore dynamics with fixed volume and surface area constraints. The proposed methods can be high-order accurate and are completely explicit in nature, by combining exponential time differencing Runge-Kutta approximations for time integration with spectral discretizations for spatial operators on regular meshes. We also incorporate novel linear operator splitting techniques into the numerical schemes to improve the discrete energy stability. In order to avoid extra numerical instability brought by use of large penalty parameters in solving the constrained phase field Willmore dynamics problem, a modified augmented Lagrange multiplier approach is proposed and adopted. Various numerical experiments are performed to demonstrate accuracy and stability of the proposed methods.
Literature search of publications concerning the prediction of dynamic inlet flow distortion and related topics

NASA Technical Reports Server (NTRS)

Schweikhhard, W. G.; Chen, Y. S.

1983-01-01

Publications prior to March 1981 were surveyed to determine inlet flow dynamic distortion prediction methods and to catalog experimental and analytical information concerning inlet flow dynamic distortion prediction methods and to catalog experimental and analytical information concerning inlet flow dynamics at the engine-inlet interface of conventional aircraft (excluding V/STOL). The sixty-five publications found are briefly summarized and tabulated according to topic and are cross-referenced according to content and nature of the investigation (e.g., predictive, experimental, analytical and types of tests). Three appendices include lists of references, authors, organizations and agencies conducting the studies. Also, selected materials summaries, introductions and conclusions - from the reports are included. Few reports were found covering methods for predicting the probable maximum distortion. The three predictive methods found are those of Melick, Jacox and Motycka. The latter two require extensive high response pressure measurements at the compressor face, while the Melick Technique can function with as few as one or two measurements.

Simplified Dynamic Analysis of Grinders Spindle Node

NASA Astrophysics Data System (ADS)

Demec, Peter

2014-12-01

The contribution deals with the simplified dynamic analysis of surface grinding machine spindle node. Dynamic analysis is based on the use of the transfer matrix method, which is essentially a matrix form of method of initial parameters. The advantage of the described method, despite the seemingly complex mathematical apparatus, is primarily, that it does not require for solve the problem of costly commercial software using finite element method. All calculations can be made for example in MS Excel, which is advantageous especially in the initial stages of constructing of spindle node for the rapid assessment of the suitability its design. After detailing the entire structure of spindle node is then also necessary to perform the refined dynamic analysis in the environment of FEM, which it requires the necessary skills and experience and it is therefore economically difficult. This work was developed within grant project KEGA No. 023TUKE-4/2012 Creation of a comprehensive educational - teaching material for the article Production technique using a combination of traditional and modern information technology and e-learning.
Free energy surface of an intrinsically disordered protein: comparison between temperature replica exchange molecular dynamics and bias-exchange metadynamics.

PubMed

Zerze, Gül H; Miller, Cayla M; Granata, Daniele; Mittal, Jeetain

2015-06-09

Intrinsically disordered proteins (IDPs), which are expected to be largely unstructured under physiological conditions, make up a large fraction of eukaryotic proteins. Molecular dynamics simulations have been utilized to probe structural characteristics of these proteins, which are not always easily accessible to experiments. However, exploration of the conformational space by brute force molecular dynamics simulations is often limited by short time scales. Present literature provides a number of enhanced sampling methods to explore protein conformational space in molecular simulations more efficiently. In this work, we present a comparison of two enhanced sampling methods: temperature replica exchange molecular dynamics and bias exchange metadynamics. By investigating both the free energy landscape as a function of pertinent order parameters and the per-residue secondary structures of an IDP, namely, human islet amyloid polypeptide, we found that the two methods yield similar results as expected. We also highlight the practical difference between the two methods by describing the path that we followed to obtain both sets of data.
Reduction of gas flow nonuniformity in gas turbine engines by means of gas-dynamic methods

NASA Astrophysics Data System (ADS)

Matveev, V.; Baturin, O.; Kolmakova, D.; Popov, G.

2017-08-01

Gas flow nonuniformity is one of the main sources of rotor blade vibrations in the gas turbine engines. Usually, the flow circumferential nonuniformity occurs near the annular frames, located in the flow channel of the engine. This leads to the increased dynamic stresses in blades and as a consequence to the blade damage. The goal of the research was to find an acceptable method of reducing the level of gas flow nonuniformity as the source of dynamic stresses in the rotor blades. Two different methods were investigated during this research. Thus, this study gives the ideas about methods of improving the flow structure in gas turbine engine. On the basis of existing conditions (under development or existing engine) it allows the selection of the most suitable method for reducing gas flow nonuniformity.
Nonrecursive formulations of multibody dynamics and concurrent multiprocessing

NASA Technical Reports Server (NTRS)

Kurdila, Andrew J.; Menon, Ramesh

1993-01-01

Since the late 1980's, research in recursive formulations of multibody dynamics has flourished. Historically, much of this research can be traced to applications of low dimensionality in mechanism and vehicle dynamics. Indeed, there is little doubt that recursive order N methods are the method of choice for this class of systems. This approach has the advantage that a minimal number of coordinates are utilized, parallelism can be induced for certain system topologies, and the method is of order N computational cost for systems of N rigid bodies. Despite the fact that many authors have dismissed redundant coordinate formulations as being of order N(exp 3), and hence less attractive than recursive formulations, we present recent research that demonstrates that at least three distinct classes of redundant, nonrecursive multibody formulations consistently achieve order N computational cost for systems of rigid and/or flexible bodies. These formulations are as follows: (1) the preconditioned range space formulation; (2) penalty methods; and (3) augmented Lagrangian methods for nonlinear multibody dynamics. The first method can be traced to its foundation in equality constrained quadratic optimization, while the last two methods have been studied extensively in the context of coercive variational boundary value problems in computational mechanics. Until recently, however, they have not been investigated in the context of multibody simulation, and present theoretical questions unique to nonlinear dynamics. All of these nonrecursive methods have additional advantages with respect to recursive order N methods: (1) the formalisms retain the highly desirable order N computational cost; (2) the techniques are amenable to concurrent simulation strategies; (3) the approaches do not depend upon system topology to induce concurrency; and (4) the methods can be derived to balance the computational load automatically on concurrent multiprocessors. In addition to the presentation of the fundamental formulations, this paper presents new theoretical results regarding the rate of convergence of order N constraint stabilization schemes associated with the newly introduced class of methods.
High-frame-rate full-vocal-tract 3D dynamic speech imaging.

PubMed

Fu, Maojing; Barlaz, Marissa S; Holtrop, Joseph L; Perry, Jamie L; Kuehn, David P; Shosted, Ryan K; Liang, Zhi-Pei; Sutton, Bradley P

2017-04-01

To achieve high temporal frame rate, high spatial resolution and full-vocal-tract coverage for three-dimensional dynamic speech MRI by using low-rank modeling and sparse sampling. Three-dimensional dynamic speech MRI is enabled by integrating a novel data acquisition strategy and an image reconstruction method with the partial separability model: (a) a self-navigated sparse sampling strategy that accelerates data acquisition by collecting high-nominal-frame-rate cone navigator sand imaging data within a single repetition time, and (b) are construction method that recovers high-quality speech dynamics from sparse (k,t)-space data by enforcing joint low-rank and spatiotemporal total variation constraints. The proposed method has been evaluated through in vivo experiments. A nominal temporal frame rate of 166 frames per second (defined based on a repetition time of 5.99 ms) was achieved for an imaging volume covering the entire vocal tract with a spatial resolution of 2.2 × 2.2 × 5.0 mm 3 . Practical utility of the proposed method was demonstrated via both validation experiments and a phonetics investigation. Three-dimensional dynamic speech imaging is possible with full-vocal-tract coverage, high spatial resolution and high nominal frame rate to provide dynamic speech data useful for phonetic studies. Magn Reson Med 77:1619-1629, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.
Reinforcement learning for partially observable dynamic processes: adaptive dynamic programming using measured output data.

PubMed

Lewis, F L; Vamvoudakis, Kyriakos G

2011-02-01

Approximate dynamic programming (ADP) is a class of reinforcement learning methods that have shown their importance in a variety of applications, including feedback control of dynamical systems. ADP generally requires full information about the system internal states, which is usually not available in practical situations. In this paper, we show how to implement ADP methods using only measured input/output data from the system. Linear dynamical systems with deterministic behavior are considered herein, which are systems of great interest in the control system community. In control system theory, these types of methods are referred to as output feedback (OPFB). The stochastic equivalent of the systems dealt with in this paper is a class of partially observable Markov decision processes. We develop both policy iteration and value iteration algorithms that converge to an optimal controller that requires only OPFB. It is shown that, similar to Q -learning, the new methods have the important advantage that knowledge of the system dynamics is not needed for the implementation of these learning algorithms or for the OPFB control. Only the order of the system, as well as an upper bound on its "observability index," must be known. The learned OPFB controller is in the form of a polynomial autoregressive moving-average controller that has equivalent performance with the optimal state variable feedback gain.
Methods for modeling cytoskeletal and DNA filaments

NASA Astrophysics Data System (ADS)

Andrews, Steven S.

2014-02-01

This review summarizes the models that researchers use to represent the conformations and dynamics of cytoskeletal and DNA filaments. It focuses on models that address individual filaments in continuous space. Conformation models include the freely jointed, Gaussian, angle-biased chain (ABC), and wormlike chain (WLC) models, of which the first three bend at discrete joints and the last bends continuously. Predictions from the WLC model generally agree well with experiment. Dynamics models include the Rouse, Zimm, stiff rod, dynamic WLC, and reptation models, of which the first four apply to isolated filaments and the last to entangled filaments. Experiments show that the dynamic WLC and reptation models are most accurate. They also show that biological filaments typically experience strong hydrodynamic coupling and/or constrained motion. Computer simulation methods that address filament dynamics typically compute filament segment velocities from local forces using the Langevin equation and then integrate these velocities with explicit or implicit methods; the former are more versatile and the latter are more efficient. Much remains to be discovered in biological filament modeling. In particular, filament dynamics in living cells are not well understood, and current computational methods are too slow and not sufficiently versatile. Although primarily a review, this paper also presents new statistical calculations for the ABC and WLC models. Additionally, it corrects several discrepancies in the literature about bending and torsional persistence length definitions, and their relations to flexural and torsional rigidities.
Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions

PubMed Central

Dzierlenga, M.W.; Varga, M.J.

2016-01-01

The mechanisms of enzymatic reactions are studied via a host of computational techniques. While previous methods have been used successfully, many fail to incorporate the full dynamical properties of enzymatic systems. This can lead to misleading results in cases where enzyme motion plays a significant role in the reaction coordinate, which is especially relevant in particle transfer reactions where nuclear tunneling may occur. In this chapter, we outline previous methods, as well as discuss newly developed dynamical methods to interrogate mechanisms of enzymatic particle transfer reactions. These new methods allow for the calculation of free energy barriers and kinetic isotope effects (KIEs) with the incorporation of quantum effects through centroid molecular dynamics (CMD) and the full complement of enzyme dynamics through transition path sampling (TPS). Recent work, summarized in this chapter, applied the method for calculation of free energy barriers to reaction in lactate dehydrogenase (LDH) and yeast alcohol dehydrogenase (YADH). It was found that tunneling plays an insignificant role in YADH but plays a more significant role in LDH, though not dominant over classical transfer. Additionally, we summarize the application of a TPS algorithm for the calculation of reaction rates in tandem with CMD to calculate the primary H/D KIE of YADH from first principles. It was found that the computationally obtained KIE is within the margin of error of experimentally determined KIEs, and corresponds to the KIE of particle transfer in the enzyme. These methods provide new ways to investigate enzyme mechanism with the inclusion of protein and quantum dynamics. PMID:27497161
Efficient estimation of the maximum metabolic productivity of batch systems.

PubMed

St John, Peter C; Crowley, Michael F; Bomble, Yannick J

2017-01-01

Production of chemicals from engineered organisms in a batch culture involves an inherent trade-off between productivity, yield, and titer. Existing strategies for strain design typically focus on designing mutations that achieve the highest yield possible while maintaining growth viability. While these methods are computationally tractable, an optimum productivity could be achieved by a dynamic strategy in which the intracellular division of resources is permitted to change with time. New methods for the design and implementation of dynamic microbial processes, both computational and experimental, have therefore been explored to maximize productivity. However, solving for the optimal metabolic behavior under the assumption that all fluxes in the cell are free to vary is a challenging numerical task. Previous studies have therefore typically focused on simpler strategies that are more feasible to implement in practice, such as the time-dependent control of a single flux or control variable. This work presents an efficient method for the calculation of a maximum theoretical productivity of a batch culture system using a dynamic optimization framework. The proposed method follows traditional assumptions of dynamic flux balance analysis: first, that internal metabolite fluxes are governed by a pseudo-steady state, and secondly that external metabolite fluxes are dynamically bounded. The optimization is achieved via collocation on finite elements, and accounts explicitly for an arbitrary number of flux changes. The method can be further extended to calculate the complete Pareto surface of productivity as a function of yield. We apply this method to succinate production in two engineered microbial hosts, Escherichia coli and Actinobacillus succinogenes , and demonstrate that maximum productivities can be more than doubled under dynamic control regimes. The maximum theoretical yield is a measure that is well established in the metabolic engineering literature and whose use helps guide strain and pathway selection. We present a robust, efficient method to calculate the maximum theoretical productivity: a metric that will similarly help guide and evaluate the development of dynamic microbial bioconversions. Our results demonstrate that nearly optimal yields and productivities can be achieved with only two discrete flux stages, indicating that near-theoretical productivities might be achievable in practice.
Study on longitudinal force simulation of heavy-haul train

NASA Astrophysics Data System (ADS)

Chang, Chongyi; Guo, Gang; Wang, Junbiao; Ma, Yingming

2017-04-01

The longitudinal dynamics model of heavy-haul trains and air brake model used in the longitudinal train dynamics (LTDs) are established. The dry friction damping hysteretic characteristic of steel friction draft gears is simulated by the equation which describes the suspension forces in truck leaf springs. The model of draft gears introduces dynamic loading force, viscous friction of steel friction and the damping force. Consequently, the numerical model of the draft gears is brought forward. The equation of LTDs is strongly non-linear. In order to solve the response of the strongly non-linear system, the high-precision and equilibrium iteration method based on the Newmark-β method is presented and numerical analysis is made. Longitudinal dynamic forces of the 20,000 tonnes heavy-haul train are tested, and models and solution method provided are verified by the test results.
Dynamic decomposition of spatiotemporal neural signals

PubMed Central

2017-01-01

Neural signals are characterized by rich temporal and spatiotemporal dynamics that reflect the organization of cortical networks. Theoretical research has shown how neural networks can operate at different dynamic ranges that correspond to specific types of information processing. Here we present a data analysis framework that uses a linearized model of these dynamic states in order to decompose the measured neural signal into a series of components that capture both rhythmic and non-rhythmic neural activity. The method is based on stochastic differential equations and Gaussian process regression. Through computer simulations and analysis of magnetoencephalographic data, we demonstrate the efficacy of the method in identifying meaningful modulations of oscillatory signals corrupted by structured temporal and spatiotemporal noise. These results suggest that the method is particularly suitable for the analysis and interpretation of complex temporal and spatiotemporal neural signals. PMID:28558039
Distributed collaborative response surface method for mechanical dynamic assembly reliability design

NASA Astrophysics Data System (ADS)

Bai, Guangchen; Fei, Chengwei

2013-11-01

Because of the randomness of many impact factors influencing the dynamic assembly relationship of complex machinery, the reliability analysis of dynamic assembly relationship needs to be accomplished considering the randomness from a probabilistic perspective. To improve the accuracy and efficiency of dynamic assembly relationship reliability analysis, the mechanical dynamic assembly reliability(MDAR) theory and a distributed collaborative response surface method(DCRSM) are proposed. The mathematic model of DCRSM is established based on the quadratic response surface function, and verified by the assembly relationship reliability analysis of aeroengine high pressure turbine(HPT) blade-tip radial running clearance(BTRRC). Through the comparison of the DCRSM, traditional response surface method(RSM) and Monte Carlo Method(MCM), the results show that the DCRSM is not able to accomplish the computational task which is impossible for the other methods when the number of simulation is more than 100 000 times, but also the computational precision for the DCRSM is basically consistent with the MCM and improved by 0.40˜4.63% to the RSM, furthermore, the computational efficiency of DCRSM is up to about 188 times of the MCM and 55 times of the RSM under 10000 times simulations. The DCRSM is demonstrated to be a feasible and effective approach for markedly improving the computational efficiency and accuracy of MDAR analysis. Thus, the proposed research provides the promising theory and method for the MDAR design and optimization, and opens a novel research direction of probabilistic analysis for developing the high-performance and high-reliability of aeroengine.
Beyond Standard Molecular Dynamics: Investigating the Molecular Mechanisms of G Protein-Coupled Receptors with Enhanced Molecular Dynamics Methods

PubMed Central

Johnston, Jennifer M.

2014-01-01

The majority of biological processes mediated by G Protein-Coupled Receptors (GPCRs) take place on timescales that are not conveniently accessible to standard molecular dynamics (MD) approaches, notwithstanding the current availability of specialized parallel computer architectures, and efficient simulation algorithms. Enhanced MD-based methods have started to assume an important role in the study of the rugged energy landscape of GPCRs by providing mechanistic details of complex receptor processes such as ligand recognition, activation, and oligomerization. We provide here an overview of these methods in their most recent application to the field. PMID:24158803
Parallel realities: exploring poverty dynamics using mixed methods in rural Bangladesh.

PubMed

Davisa, Peter; Baulch, Bob

2011-01-01

This paper explores the implications of using two methodological approaches to study poverty dynamics in rural Bangladesh. Using data from a unique longitudinal study, we show how different methods lead to very different assessments of socio-economic mobility. We suggest five ways of reconciling these differences: considering assets in addition to expenditures, proximity to the poverty line, other aspects of well-being, household division, and qualitative recall errors. Considering assets and proximity to the poverty line along with expenditures resolves three-fifths of the qualitative and quantitative differences. Use of such integrated mixed-methods can therefore improve the reliability of poverty dynamics research.
Neural dynamic optimization for control systems. I. Background.

PubMed

Seong, C Y; Widrow, B

2001-01-01

The paper presents neural dynamic optimization (NDO) as a method of optimal feedback control for nonlinear multi-input-multi-output (MIMO) systems. The main feature of NDO is that it enables neural networks to approximate the optimal feedback solution whose existence dynamic programming (DP) justifies, thereby reducing the complexities of computation and storage problems of the classical methods such as DP. This paper mainly describes the background and motivations for the development of NDO, while the two other subsequent papers of this topic present the theory of NDO and demonstrate the method with several applications including control of autonomous vehicles and of a robot arm, respectively.
Neural dynamic optimization for control systems.III. Applications.

PubMed

Seong, C Y; Widrow, B

2001-01-01

For pt.II. see ibid., p. 490-501. The paper presents neural dynamic optimization (NDO) as a method of optimal feedback control for nonlinear multi-input-multi-output (MIMO) systems. The main feature of NDO is that it enables neural networks to approximate the optimal feedback solution whose existence dynamic programming (DP) justifies, thereby reducing the complexities of computation and storage problems of the classical methods such as DP. This paper demonstrates NDO with several applications including control of autonomous vehicles and of a robot-arm, while the two other companion papers of this topic describes the background for the development of NDO and present the theory of the method, respectively.
Neural dynamic optimization for control systems.II. Theory.

PubMed

Seong, C Y; Widrow, B

2001-01-01

The paper presents neural dynamic optimization (NDO) as a method of optimal feedback control for nonlinear multi-input-multi-output (MIMO) systems. The main feature of NDO is that it enables neural networks to approximate the optimal feedback solution whose existence dynamic programming (DP) justifies, thereby reducing the complexities of computation and storage problems of the classical methods such as DP. This paper mainly describes the theory of NDO, while the two other companion papers of this topic explain the background for the development of NDO and demonstrate the method with several applications including control of autonomous vehicles and of a robot arm, respectively.
The response dynamics of preferential choice.

PubMed

Koop, Gregory J; Johnson, Joseph G

2013-12-01

The ubiquity of psychological process models requires an increased degree of sophistication in the methods and metrics that we use to evaluate them. We contribute to this venture by capitalizing on recent work in cognitive science analyzing response dynamics, which shows that the bearing information processing dynamics have on intended action is also revealed in the motor system. This decidedly "embodied" view suggests that researchers are missing out on potential dependent variables with which to evaluate their models-those associated with the motor response that produces a choice. The current work develops a method for collecting and analyzing such data in the domain of decision making. We first validate this method using widely normed stimuli from the International Affective Picture System (Experiment 1), and demonstrate that curvature in response trajectories provides a metric of the competition between choice options. We next extend the method to risky decision making (Experiment 2) and develop predictions for three popular classes of process model. The data provided by response dynamics demonstrate that choices contrary to the maxim of risk seeking in losses and risk aversion in gains may be the product of at least one "online" preference reversal, and can thus begin to discriminate amongst the candidate models. Finally, we incorporate attentional data collected via eye-tracking (Experiment 3) to develop a formal computational model of joint information sampling and preference accumulation. In sum, we validate response dynamics for use in preferential choice tasks and demonstrate the unique conclusions afforded by response dynamics over and above traditional methods. Copyright © 2013 Elsevier Inc. All rights reserved.
Method and means for dynamic measurement of rates of adsorption from solutions

DOEpatents

Slomka, B.J.; Buttermore, W.H.

1992-05-05

A method and apparatus are described for the dynamic measurement of rates of absorption from solutions. The method has the advantage of avoiding the use of solvent normally used to establish a baseline. The method involves pre-evacuating the adsorbent contained in an adsorbent cell and thereafter rapidly contacting the adsorbent with analytical solution, all without prior exposure of adsorbent to pure solvent. The result is a sharp characteristic adsorption line. 5 figs.
Counting motifs in dynamic networks.

PubMed

Mukherjee, Kingshuk; Hasan, Md Mahmudul; Boucher, Christina; Kahveci, Tamer

2018-04-11

A network motif is a sub-network that occurs frequently in a given network. Detection of such motifs is important since they uncover functions and local properties of the given biological network. Finding motifs is however a computationally challenging task as it requires solving the costly subgraph isomorphism problem. Moreover, the topology of biological networks change over time. These changing networks are called dynamic biological networks. As the network evolves, frequency of each motif in the network also changes. Computing the frequency of a given motif from scratch in a dynamic network as the network topology evolves is infeasible, particularly for large and fast evolving networks. In this article, we design and develop a scalable method for counting the number of motifs in a dynamic biological network. Our method incrementally updates the frequency of each motif as the underlying network's topology evolves. Our experiments demonstrate that our method can update the frequency of each motif in orders of magnitude faster than counting the motif embeddings every time the network changes. If the network evolves more frequently, the margin with which our method outperforms the existing static methods, increases. We evaluated our method extensively using synthetic and real datasets, and show that our method is highly accurate(≥ 96%) and that it can be scaled to large dense networks. The results on real data demonstrate the utility of our method in revealing interesting insights on the evolution of biological processes.

A hybrid method for accurate star tracking using star sensor and gyros.

PubMed

Lu, Jiazhen; Yang, Lie; Zhang, Hao

2017-10-01

Star tracking is the primary operating mode of star sensors. To improve tracking accuracy and efficiency, a hybrid method using a star sensor and gyroscopes is proposed in this study. In this method, the dynamic conditions of an aircraft are determined first by the estimated angular acceleration. Under low dynamic conditions, the star sensor is used to measure the star vector and the vector difference method is adopted to estimate the current angular velocity. Under high dynamic conditions, the angular velocity is obtained by the calibrated gyros. The star position is predicted based on the estimated angular velocity and calibrated gyros using the star vector measurements. The results of the semi-physical experiment show that this hybrid method is accurate and feasible. In contrast with the star vector difference and gyro-assisted methods, the star position prediction result of the hybrid method is verified to be more accurate in two different cases under the given random noise of the star centroid.
Method and Application for Dynamic Comprehensive Evaluation with Subjective and Objective Information

PubMed Central

Liu, Dinglin; Zhao, Xianglian

2013-01-01

In an effort to deal with more complicated evaluation situations, scientists have focused their efforts on dynamic comprehensive evaluation research. How to make full use of the subjective and objective information has become one of the noteworthy content. In this paper, a dynamic comprehensive evaluation method with subjective and objective information is proposed. We use the combination weighting method to determine the index weight. Analysis hierarchy process method is applied to dispose the subjective information, and criteria importance through intercriteria correlation method is used to handle the objective information. And for the time weight determination, we consider both time distance and information size to embody the principle of esteeming the present over the past. And then the linear weighted average model is constructed to make the evaluation process more practicable. Finally, an example is presented to illustrate the effectiveness of this method. Overall, the results suggest that the proposed method is reasonable and effective. PMID:24386176
The fluid dynamic approach to equidistribution methods for grid generation and adaptation

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

Delzanno, Gian Luca; Finn, John M

2009-01-01

The equidistribution methods based on L{sub p} Monge-Kantorovich optimization [Finn and Delzanno, submitted to SISC, 2009] and on the deformation [Moser, 1965; Dacorogna and Moser, 1990, Liao and Anderson, 1992] method are analyzed primarily in the context of grid generation. It is shown that the first class of methods can be obtained from a fluid dynamic formulation based on time-dependent equations for the mass density and the momentum density, arising from a variational principle. In this context, deformation methods arise from a fluid formulation by making a specific assumption on the time evolution of the density (but with some degreemore » of freedom for the momentum density). In general, deformation methods do not arise from a variational principle. However, it is possible to prescribe an optimal deformation method, related to L{sub 1} Monge-Kantorovich optimization, by making a further assumption on the momentum density. Some applications of the L{sub p} fluid dynamic formulation to imaging are also explored.« less
Institutional Dynamics of Education Reforms and Quality of Primary Education in Uganda

ERIC Educational Resources Information Center

Nyenje, Aida; James, Nkata L.

2016-01-01

This article scans Uganda's topical responsibility to transformation of the country's primary school education arrangement with attention to the institutional dynamics that constitute school factors such as the curriculum, assessment methods, course content, subject composition, teaching methods, and instructional materials; among others that…
Systemic errors calibration in dynamic stitching interferometry

NASA Astrophysics Data System (ADS)

Wu, Xin; Qi, Te; Yu, Yingjie; Zhang, Linna

2016-05-01

The systemic error is the main error sauce in sub-aperture stitching calculation. In this paper, a systemic error calibration method is proposed based on pseudo shearing. This method is suitable in dynamic stitching interferometry for large optical plane. The feasibility is vibrated by some simulations and experiments.
The Feldenkrais Method: A Dynamic Approach to Changing Motor Behavior.

ERIC Educational Resources Information Center

Buchanan, Patricia A.; Ulrich, Beverly D.

2001-01-01

Describes the Feldenkrais Method of somatic education, noting parallels with a dynamic systems theory (DST) approach to motor behavior. Feldenkrais uses movement and perception to foster individualized improvement in function. DST explains that a human-environment system continually adapts to changing conditions and assembles behaviors…
Self-calibrating models for dynamic monitoring and diagnosis

NASA Technical Reports Server (NTRS)

Kuipers, Benjamin

1996-01-01

A method for automatically building qualitative and semi-quantitative models of dynamic systems, and using them for monitoring and fault diagnosis, is developed and demonstrated. The qualitative approach and semi-quantitative method are applied to monitoring observation streams, and to design of non-linear control systems.
Dynamic pressure sensitivity determination with Mach number method

NASA Astrophysics Data System (ADS)

Sarraf, Christophe; Damion, Jean-Pierre

2018-05-01

Measurements of pressure in fast transient conditions are often performed even if the dynamic characteristic of the transducer are not traceable to international standards. Moreover, the question of a primary standard in dynamic pressure is still open, especially for gaseous applications. The question is to improve dynamic standards in order to respond to expressed industrial needs. In this paper, the method proposed in the EMRP IND09 ‘Dynamic’ project, which can be called the ‘ideal shock tube method’, is compared with the ‘collective standard method’ currently used in the Laboratoire de Métrologie Dynamique (LNE/ENSAM). The input is a step of pressure generated by a shock tube. The transducer is a piezoelectric pressure sensor. With the ‘ideal shock tube method’ the sensitivity of a pressure sensor is first determined dynamically. This method requires a shock tube implemented with piezoelectric shock wave detectors. The measurement of the Mach number in the tube allows an evaluation of the incident pressure amplitude of a step using a theoretical 1D model of the shock tube. Heat transfer, other actual effects and effects of the shock tube imperfections are not taken into account. The amplitude of the pressure step is then used to determine the sensitivity in dynamic conditions. The second method uses a frequency bandwidth comparison to determine pressure at frequencies from quasi-static conditions, traceable to static pressure standards, to higher frequencies (up to 10 kHz). The measurand is also a step of pressure generated by a supposed ideal shock tube or a fast-opening device. The results are provided as a transfer function with an uncertainty budget assigned to a frequency range, also deliverable frequency by frequency. The largest uncertainty in the bandwidth of comparison is used to trace the final pressure step level measured in dynamic conditions, owing that this pressure is not measurable in a steady state on a shock tube. A reference sensor thereby calibrated can be used in a comparison measurement process. At high frequencies the most important component of the uncertainty in this method is due to actual shock tube complex effects not already functionalized nowadays or thought not to be functionalized in this kind of direct method. After a brief review of both methods and a brief review of the determination of the transfer function of pressure transducers, and the budget of associated uncertainty for the dynamic calibration of a pressure transducer in gas, this paper presents a comparison of the results obtained with the ‘ideal shock tube’ and the ‘collective standard’ methods.
The Effects of Predator Evolution and Genetic Variation on Predator-Prey Population-Level Dynamics.

PubMed

Cortez, Michael H; Patel, Swati

2017-07-01

This paper explores how predator evolution and the magnitude of predator genetic variation alter the population-level dynamics of predator-prey systems. We do this by analyzing a general eco-evolutionary predator-prey model using four methods: Method 1 identifies how eco-evolutionary feedbacks alter system stability in the fast and slow evolution limits; Method 2 identifies how the amount of standing predator genetic variation alters system stability; Method 3 identifies how the phase lags in predator-prey cycles depend on the amount of genetic variation; and Method 4 determines conditions for different cycle shapes in the fast and slow evolution limits using geometric singular perturbation theory. With these four methods, we identify the conditions under which predator evolution alters system stability and shapes of predator-prey cycles, and how those effect depend on the amount of genetic variation in the predator population. We discuss the advantages and disadvantages of each method and the relations between the four methods. This work shows how the four methods can be used in tandem to make general predictions about eco-evolutionary dynamics and feedbacks.
Ab initio molecular dynamics in a finite homogeneous electric field.

PubMed

Umari, P; Pasquarello, Alfredo

2002-10-07

We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants. We evaluate the static dielectric constant by performing a damped molecular dynamics in an electric field and avoiding the calculation of the dynamical matrix. Application of this method to vitreous silica shows good agreement with experiment and illustrates its potential for systems of large size.
Cavity master equation for the continuous time dynamics of discrete-spin models.

PubMed

Aurell, E; Del Ferraro, G; Domínguez, E; Mulet, R

2017-05-01

We present an alternate method to close the master equation representing the continuous time dynamics of interacting Ising spins. The method makes use of the theory of random point processes to derive a master equation for local conditional probabilities. We analytically test our solution studying two known cases, the dynamics of the mean-field ferromagnet and the dynamics of the one-dimensional Ising system. We present numerical results comparing our predictions with Monte Carlo simulations in three different models on random graphs with finite connectivity: the Ising ferromagnet, the random field Ising model, and the Viana-Bray spin-glass model.
Cavity master equation for the continuous time dynamics of discrete-spin models

NASA Astrophysics Data System (ADS)

Aurell, E.; Del Ferraro, G.; Domínguez, E.; Mulet, R.

2017-05-01

We present an alternate method to close the master equation representing the continuous time dynamics of interacting Ising spins. The method makes use of the theory of random point processes to derive a master equation for local conditional probabilities. We analytically test our solution studying two known cases, the dynamics of the mean-field ferromagnet and the dynamics of the one-dimensional Ising system. We present numerical results comparing our predictions with Monte Carlo simulations in three different models on random graphs with finite connectivity: the Ising ferromagnet, the random field Ising model, and the Viana-Bray spin-glass model.
Electron-phonon thermalization in a scalable method for real-time quantum dynamics

NASA Astrophysics Data System (ADS)

Rizzi, Valerio; Todorov, Tchavdar N.; Kohanoff, Jorge J.; Correa, Alfredo A.

2016-01-01

We present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body systems of electrons and oscillators in real time. Its cost is linear in the number of oscillators and it can probe time scales from attoseconds to hundreds of picoseconds. Contrary to Ehrenfest dynamics, it can thermalize starting from a variety of initial conditions, including electronic population inversion. While an electronic temperature can be defined in terms of a nonequilibrium entropy, a Fermi-Dirac distribution in general emerges only after thermalization. These results can be used to construct a kinetic model of electron-phonon equilibration based on the explicit quantum dynamics.
Inverse Tone Mapping Based upon Retina Response

PubMed Central

Huo, Yongqing; Yang, Fan; Brost, Vincent

2014-01-01

The development of high dynamic range (HDR) display arouses the research of inverse tone mapping methods, which expand dynamic range of the low dynamic range (LDR) image to match that of HDR monitor. This paper proposed a novel physiological approach, which could avoid artifacts occurred in most existing algorithms. Inspired by the property of the human visual system (HVS), this dynamic range expansion scheme performs with a low computational complexity and a limited number of parameters and obtains high-quality HDR results. Comparisons with three recent algorithms in the literature also show that the proposed method reveals more important image details and produces less contrast loss and distortion. PMID:24744678
Evaluation of experimental methods for determining dynamic stiffness and damping of composite materials

NASA Technical Reports Server (NTRS)

Bert, C. W.; Clary, R. R.

1974-01-01

Various methods potentially usable for determining dynamic stiffness and damping of composite materials are reviewed. Of these, the following most widely used techniques are singled out for more detailed discussion: free vibration, pulse propagation, and forced vibration response. To illustrate the usefulness and validity of dynamic property data, their application in dynamic analyses and comparison with measured structural response are described for the following composite-material structures: free-free sandwich beam with glass-epoxy facings, clamped-edge sandwich plate with similar facings, free-end sandwich conical shell with similar facings, and boron-epoxy free plate with layers arranged at various orientations.
Predicting the evolution of complex networks via similarity dynamics

NASA Astrophysics Data System (ADS)

Wu, Tao; Chen, Leiting; Zhong, Linfeng; Xian, Xingping

2017-01-01

Almost all real-world networks are subject to constant evolution, and plenty of them have been investigated empirically to uncover the underlying evolution mechanism. However, the evolution prediction of dynamic networks still remains a challenging problem. The crux of this matter is to estimate the future network links of dynamic networks. This paper studies the evolution prediction of dynamic networks with link prediction paradigm. To estimate the likelihood of the existence of links more accurate, an effective and robust similarity index is presented by exploiting network structure adaptively. Moreover, most of the existing link prediction methods do not make a clear distinction between future links and missing links. In order to predict the future links, the networks are regarded as dynamic systems in this paper, and a similarity updating method, spatial-temporal position drift model, is developed to simulate the evolutionary dynamics of node similarity. Then the updated similarities are used as input information for the future links' likelihood estimation. Extensive experiments on real-world networks suggest that the proposed similarity index performs better than baseline methods and the position drift model performs well for evolution prediction in real-world evolving networks.
Examining inter-family differences in intra-family (parent-adolescent) dynamics using grid-sequence analysis.

PubMed

Brinberg, Miriam; Fosco, Gregory M; Ram, Nilam

2017-12-01

Family systems theorists have forwarded a set of theoretical principles meant to guide family scientists and practitioners in their conceptualization of patterns of family interaction-intra-family dynamics-that, over time, give rise to family and individual dysfunction and/or adaptation. In this article, we present an analytic approach that merges state space grid methods adapted from the dynamic systems literature with sequence analysis methods adapted from molecular biology into a "grid-sequence" method for studying inter-family differences in intra-family dynamics. Using dyadic data from 86 parent-adolescent dyads who provided up to 21 daily reports about connectedness, we illustrate how grid-sequence analysis can be used to identify a typology of intrafamily dynamics and to inform theory about how specific types of intrafamily dynamics contribute to adolescent behavior problems and family members' mental health. Methodologically, grid-sequence analysis extends the toolbox of techniques for analysis of family experience sampling and daily diary data. Substantively, we identify patterns of family level microdynamics that may serve as new markers of risk/protective factors and potential points for intervention in families. (PsycINFO Database Record (c) 2018 APA, all rights reserved).
Analysis Of Dynamic Interactions Between Solar Array Simulators And Spacecraft Power Conditioning And Distribution Units

NASA Astrophysics Data System (ADS)

Valdivia, V.; Barrado, A.; Lazaro, A.; Rueda, P.; Tonicello, F.; Fernandez, A.; Mourra, O.

2011-10-01

Solar array simulators (SASs) are hardware devices, commonly applied instead of actual solar arrays (SAs) during the design process of spacecrafts power conditioning and distribution units (PCDUs), and during spacecrafts assembly integration and tests. However, the dynamic responses between SASs and actual SAs are usually different. This fact plays an important role, since the dynamic response of the SAS may influence significantly the dynamic behaviour of the PCDU under certain conditions, even leading to instability. This paper deals with the dynamic interactions between SASs and PCDUs. Several methods for dynamic characterization of the SASs are discussed, and the response of commercial SASs widely applied in the space industry is compared to that of actual SAs. After that, the interactions are experimentally analyzed by using a boost converter connected to the aforementioned SASs, thus demonstrating their critical importance. The interactions are first tackled analytically by means of small-signal models, and finally a black-box modelling method of SASs is proposed as a useful tool to analyze the interactions by means of simulation. The capabilities of both the analytical method and the black- box model to predict the interactions are demonstrated.
Apparatus for characterizing the temporo-spatial properties of a dynamic fluid front and method thereof

DOEpatents

Battiste, Richard L.

2007-12-25

Methods and apparatus are described for characterizing the temporal-spatial properties of a dynamic fluid front within a mold space while the mold space is being filled with fluid. A method includes providing a mold defining a mold space and having one or more openings into the mold space; heating a plurality of temperature sensors that extend into the mold space; injecting a fluid into the mold space through the openings, the fluid experiencing a dynamic fluid front while filling the mold space with the fluid; and characterizing temporal-spatial properties of the dynamic fluid front by monitoring a temperature of each of the plurality of heated temperature sensors while the mold space is being filled with the fluid. An apparatus includes a mold defining a mold space; one or more openings for introducing a fluid into the mold space and filling the mold space with the fluid, the fluid experiencing a dynamic fluid front while filling the mold space; a plurality of heated temperature sensors extending into the mold space; and a computer coupled to the plurality of heated temperature sensors for characterizing the temporal-spatial properties of the dynamic fluid front.
Apparatus for characterizing the temporo-spatial properties of a dynamic fluid front and method thereof

DOEpatents

Battiste, Richard L

2013-12-31

Methods and apparatus are described for characterizing the temporal-spatial properties of a dynamic fluid front within a mold space while the mold space is being filled with fluid. A method includes providing a mold defining a mold space and having one or more openings into the mold space; heating a plurality of temperature sensors that extend into the mold space; injecting a fluid into th emold space through the openings, the fluid experiencing a dynamic fluid front while filling the mold space with a fluid; and characterizing temporal-spatial properties of the dynamic fluid front by monitoring a termperature of each of the plurality of heated temperature sensors while the mold space is being filled with the fluid. An apparatus includes a mold defining a mold space; one or more openings for introducing a fluid into th emold space and filling the mold space with the fluid, the fluid experiencing a dynamic fluid front while filling the mold space; a plurality of heated temperature sensors extending into the mold space; and a computer coupled to the plurality of heated temperature sensors for characterizing the temporal-spatial properties of the dynamic fluid front.

Calculation of reinforced-concrete frame strength under a simultaneous static cross section load and a column lateral impact

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

Belov, Nikolay, E-mail: n.n.belov@mail.ru; Kopanitsa, Dmitry, E-mail: kopanitsa@mail.ru; Yugov, Alexey, E-mail: yugalex@mail.ru

When designing buildings with reinforced concrete that are planned to resist dynamic loads it is necessary to calculate this structural behavior under operational static and emergency impact and blast loads. Calculations of the structures under shock-wave loads can be performed by solving dynamic equations that do not consider static loads. Due to this fact the calculation of reinforced concrete frame under a simultaneous static and dynamic load in full 3d settings becomes a very non trivial and resource consuming problem. This problem can be split into two tasks. The first one is a shock-wave problem that can be solved usingmore » software package RANET-3, which allows solving the problem using finite elements method adapted for dynamic task. This method calculates strain-stress state of the material and its dynamic destruction, which is considered as growth and consolidation of micro defects under loading. On the second step the results of the first step are taken as input parameters for quasi static calculation of simultaneous static and dynamic load using finite elements method in AMP Civil Engineering-11.« less
FAST Simulation Tool Containing Methods for Predicting the Dynamic Response of Wind Turbines

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

Jonkman, Jason

2015-08-12

FAST is a simulation tool (computer software) for modeling tlie dynamic response of horizontal-axis wind turbines. FAST employs a combined modal and multibody structural-dynamics formulation in the time domain.
Evaluation of glass transition temperature and dynamic mechanical properties of autopolymerized hard direct denture reline resins.

PubMed

Takase, Kazuma; Watanabe, Ikuya; Kurogi, Tadafumi; Murata, Hiroshi

2015-01-01

This study assessed methods for evaluation of glass transition temperature (Tg) of autopolymerized hard direct denture reline resins using dynamic mechanical analysis and differential scanning calorimetry in addition to the dynamic mechanical properties. The Tg values of 3 different reline resins were determined using a dynamic viscoelastometer and differential scanning calorimeter, and rheological parameters were also determined. Although all materials exhibited higher storage modulus and loss modulus values, and a lower loss tangent at 37˚C with a higher frequency, the frequency dependence was not large. Tg values obtained by dynamic mechanical analysis were higher than those by differential scanning calorimetry and higher frequency led to higher Tg, while more stable Tg values were also obtained by that method. These results suggest that dynamic mechanical analysis is more advantageous for characterization of autopolymerized hard direct denture reline resins than differential scanning calorimetry.
Body measurements of Chinese males in dynamic postures and application.

PubMed

Wang, Y J; Mok, P Y; Li, Y; Kwok, Y L

2011-11-01

It is generally accepted that there is a relationship between body dimensions, body movement and clothing wearing ease design, and yet previous research in this area has been neither sufficient nor systematic. This paper proposes a method to measure the human body in the static state and in 17 dynamic postures, so as to understand dimensional changes of different body parts during dynamic movements. Experimental work is carried out to collect 30 measurements of 10 male Chinese subjects in both static and dynamic states. Factor analysis is used to analyse body measurement data in a static state, and such key measurements describe the characteristics of different body figures. Moreover, one-way ANOVA is used to analyse how dynamic postures affect these key body measurements. Finally, an application of the research results is suggested: a dynamic block patternmaking method for high-performance clothing design. Copyright © 2011 Elsevier Ltd and The Ergonomics Society. All rights reserved.
Connectome-harmonic decomposition of human brain activity reveals dynamical repertoire re-organization under LSD.

PubMed

Atasoy, Selen; Roseman, Leor; Kaelen, Mendel; Kringelbach, Morten L; Deco, Gustavo; Carhart-Harris, Robin L

2017-12-15

Recent studies have started to elucidate the effects of lysergic acid diethylamide (LSD) on the human brain but the underlying dynamics are not yet fully understood. Here we used 'connectome-harmonic decomposition', a novel method to investigate the dynamical changes in brain states. We found that LSD alters the energy and the power of individual harmonic brain states in a frequency-selective manner. Remarkably, this leads to an expansion of the repertoire of active brain states, suggestive of a general re-organization of brain dynamics given the non-random increase in co-activation across frequencies. Interestingly, the frequency distribution of the active repertoire of brain states under LSD closely follows power-laws indicating a re-organization of the dynamics at the edge of criticality. Beyond the present findings, these methods open up for a better understanding of the complex brain dynamics in health and disease.
Comparison of nanoparticle diffusion using fluorescence correlation spectroscopy and differential dynamic microscopy within concentrated polymer solutions

NASA Astrophysics Data System (ADS)

Shokeen, Namita; Issa, Christopher; Mukhopadhyay, Ashis

2017-12-01

We studied the diffusion of nanoparticles (NPs) within aqueous entangled solutions of polyethylene oxide (PEO) by using two different optical techniques. Fluorescence correlation spectroscopy, a method widely used to investigate nanoparticle dynamics in polymer solution, was used to measure the long-time diffusion coefficient (D) of 25 nm radius particles within high molecular weight, Mw = 600 kg/mol PEO in water solutions. Differential dynamic microscopy (DDM) was used to determine the wave-vector dependent dynamics of NPs within the same polymer solutions. Our results showed good agreement between the two methods, including demonstration of normal diffusion and almost identical diffusion coefficients obtained by both techniques. The research extends the scope of DDM to study the dynamics and rheological properties of soft matter at a nanoscale. The measured diffusion coefficients followed a scaling theory, which can be explained by the coupling between polymer dynamics and NP motion.
Free Energy Reconstruction from Logarithmic Mean-Force Dynamics Using Multiple Nonequilibrium Trajectories.

PubMed

Morishita, Tetsuya; Yonezawa, Yasushige; Ito, Atsushi M

2017-07-11

Efficient and reliable estimation of the mean force (MF), the derivatives of the free energy with respect to a set of collective variables (CVs), has been a challenging problem because free energy differences are often computed by integrating the MF. Among various methods for computing free energy differences, logarithmic mean-force dynamics (LogMFD) [ Morishita et al., Phys. Rev. E 2012 , 85 , 066702 ] invokes the conservation law in classical mechanics to integrate the MF, which allows us to estimate the free energy profile along the CVs on-the-fly. Here, we present a method called parallel dynamics, which improves the estimation of the MF by employing multiple replicas of the system and is straightforwardly incorporated in LogMFD or a related method. In the parallel dynamics, the MF is evaluated by a nonequilibrium path-ensemble using the multiple replicas based on the Crooks-Jarzynski nonequilibrium work relation. Thanks to the Crooks relation, realizing full-equilibrium states is no longer mandatory for estimating the MF. Additionally, sampling in the hidden subspace orthogonal to the CV space is highly improved with appropriate weights for each metastable state (if any), which is hardly achievable by typical free energy computational methods. We illustrate how to implement parallel dynamics by combining it with LogMFD, which we call logarithmic parallel dynamics (LogPD). Biosystems of alanine dipeptide and adenylate kinase in explicit water are employed as benchmark systems to which LogPD is applied to demonstrate the effect of multiple replicas on the accuracy and efficiency in estimating the free energy profiles using parallel dynamics.
Detection of bifurcations in noisy coupled systems from multiple time series

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

Williamson, Mark S., E-mail: m.s.williamson@exeter.ac.uk; Lenton, Timothy M.

We generalize a method of detecting an approaching bifurcation in a time series of a noisy system from the special case of one dynamical variable to multiple dynamical variables. For a system described by a stochastic differential equation consisting of an autonomous deterministic part with one dynamical variable and an additive white noise term, small perturbations away from the system's fixed point will decay slower the closer the system is to a bifurcation. This phenomenon is known as critical slowing down and all such systems exhibit this decay-type behaviour. However, when the deterministic part has multiple coupled dynamical variables, themore » possible dynamics can be much richer, exhibiting oscillatory and chaotic behaviour. In our generalization to the multi-variable case, we find additional indicators to decay rate, such as frequency of oscillation. In the case of approaching a homoclinic bifurcation, there is no change in decay rate but there is a decrease in frequency of oscillations. The expanded method therefore adds extra tools to help detect and classify approaching bifurcations given multiple time series, where the underlying dynamics are not fully known. Our generalisation also allows bifurcation detection to be applied spatially if one treats each spatial location as a new dynamical variable. One may then determine the unstable spatial mode(s). This is also something that has not been possible with the single variable method. The method is applicable to any set of time series regardless of its origin, but may be particularly useful when anticipating abrupt changes in the multi-dimensional climate system.« less
Detection of bifurcations in noisy coupled systems from multiple time series

NASA Astrophysics Data System (ADS)

Williamson, Mark S.; Lenton, Timothy M.

2015-03-01

We generalize a method of detecting an approaching bifurcation in a time series of a noisy system from the special case of one dynamical variable to multiple dynamical variables. For a system described by a stochastic differential equation consisting of an autonomous deterministic part with one dynamical variable and an additive white noise term, small perturbations away from the system's fixed point will decay slower the closer the system is to a bifurcation. This phenomenon is known as critical slowing down and all such systems exhibit this decay-type behaviour. However, when the deterministic part has multiple coupled dynamical variables, the possible dynamics can be much richer, exhibiting oscillatory and chaotic behaviour. In our generalization to the multi-variable case, we find additional indicators to decay rate, such as frequency of oscillation. In the case of approaching a homoclinic bifurcation, there is no change in decay rate but there is a decrease in frequency of oscillations. The expanded method therefore adds extra tools to help detect and classify approaching bifurcations given multiple time series, where the underlying dynamics are not fully known. Our generalisation also allows bifurcation detection to be applied spatially if one treats each spatial location as a new dynamical variable. One may then determine the unstable spatial mode(s). This is also something that has not been possible with the single variable method. The method is applicable to any set of time series regardless of its origin, but may be particularly useful when anticipating abrupt changes in the multi-dimensional climate system.
Molecular dynamics based enhanced sampling of collective variables with very large time steps.

PubMed

Chen, Pei-Yang; Tuckerman, Mark E

2018-01-14

Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.
Molecular dynamics based enhanced sampling of collective variables with very large time steps

NASA Astrophysics Data System (ADS)

Chen, Pei-Yang; Tuckerman, Mark E.

2018-01-01

Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.
Faster protein folding using enhanced conformational sampling of molecular dynamics simulation.

PubMed

Kamberaj, Hiqmet

2018-05-01

In this study, we applied swarm particle-like molecular dynamics (SPMD) approach to enhance conformational sampling of replica exchange simulations. In particular, the approach showed significant improvement in sampling efficiency of conformational phase space when combined with replica exchange method (REM) in computer simulation of peptide/protein folding. First we introduce the augmented dynamical system of equations, and demonstrate the stability of the algorithm. Then, we illustrate the approach by using different fully atomistic and coarse-grained model systems, comparing them with the standard replica exchange method. In addition, we applied SPMD simulation to calculate the time correlation functions of the transitions in a two dimensional surface to demonstrate the enhancement of transition path sampling. Our results showed that folded structure can be obtained in a shorter simulation time using the new method when compared with non-augmented dynamical system. Typically, in less than 0.5 ns using replica exchange runs assuming that native folded structure is known and within simulation time scale of 40 ns in the case of blind structure prediction. Furthermore, the root mean square deviations from the reference structures were less than 2Å. To demonstrate the performance of new method, we also implemented three simulation protocols using CHARMM software. Comparisons are also performed with standard targeted molecular dynamics simulation method. Copyright © 2018 Elsevier Inc. All rights reserved.
Importance of curvature evaluation scale for predictive simulations of dynamic gas-liquid interfaces

NASA Astrophysics Data System (ADS)

Owkes, Mark; Cauble, Eric; Senecal, Jacob; Currie, Robert A.

2018-07-01

The effect of the scale used to compute the interfacial curvature on the prediction of dynamic gas-liquid interfaces is investigated. A new interface curvature calculation methodology referred to herein as the Adjustable Curvature Evaluation Scale (ACES) is proposed. ACES leverages a weighted least squares regression to fit a polynomial through points computed on the volume-of-fluid representation of the gas-liquid interface. The interface curvature is evaluated from this polynomial. Varying the least squares weight with distance from the location where the curvature is being computed, adjusts the scale the curvature is evaluated on. ACES is verified using canonical static test cases and compared against second- and fourth-order height function methods. Simulations of dynamic interfaces, including a standing wave and oscillating droplet, are performed to assess the impact of the curvature evaluation scale for predicting interface motions. ACES and the height function methods are combined with two different unsplit geometric volume-of-fluid (VoF) schemes that define the interface on meshes with different levels of refinement. We find that the results depend significantly on curvature evaluation scale. Particularly, the ACES scheme with a properly chosen weight function is accurate, but fails when the scale is too small or large. Surprisingly, the second-order height function method is more accurate than the fourth-order variant for the dynamic tests even though the fourth-order method performs better for static interfaces. Comparing the curvature evaluation scale of the second- and fourth-order height function methods, we find the second-order method is closer to the optimum scale identified with ACES. This result suggests that the curvature scale is driving the accuracy of the dynamics. This work highlights the importance of studying numerical methods with realistic (dynamic) test cases and that the interactions of the various discretizations is as important as the accuracy of one part of the discretization.
A phenomenological approach to modeling chemical dynamics in nonlinear and two-dimensional spectroscopy.

PubMed

Ramasesha, Krupa; De Marco, Luigi; Horning, Andrew D; Mandal, Aritra; Tokmakoff, Andrei

2012-04-07

We present an approach for calculating nonlinear spectroscopic observables, which overcomes the approximations inherent to current phenomenological models without requiring the computational cost of performing molecular dynamics simulations. The trajectory mapping method uses the semi-classical approximation to linear and nonlinear response functions, and calculates spectra from trajectories of the system's transition frequencies and transition dipole moments. It rests on identifying dynamical variables important to the problem, treating the dynamics of these variables stochastically, and then generating correlated trajectories of spectroscopic quantities by mapping from the dynamical variables. This approach allows one to describe non-Gaussian dynamics, correlated dynamics between variables of the system, and nonlinear relationships between spectroscopic variables of the system and the bath such as non-Condon effects. We illustrate the approach by applying it to three examples that are often not adequately treated by existing analytical models--the non-Condon effect in the nonlinear infrared spectra of water, non-Gaussian dynamics inherent to strongly hydrogen bonded systems, and chemical exchange processes in barrier crossing reactions. The methods described are generally applicable to nonlinear spectroscopy throughout the optical, infrared and terahertz regions.
Dynamic Stiffness Transfer Function of an Electromechanical Actuator Using System Identification

NASA Astrophysics Data System (ADS)

Kim, Sang Hwa; Tahk, Min-Jea

2018-04-01

In the aeroelastic analysis of flight vehicles with electromechanical actuators (EMAs), an accurate prediction of flutter requires dynamic stiffness characteristics of the EMA. The dynamic stiffness transfer function of the EMA with brushless direct current (BLDC) motor can be obtained by conducting complicated mathematical calculations of control algorithms and mechanical/electrical nonlinearities using linearization techniques. Thus, system identification approaches using experimental data, as an alternative, have considerable advantages. However, the test setup for system identification is expensive and complex, and experimental procedures for data collection are time-consuming tasks. To obtain the dynamic stiffness transfer function, this paper proposes a linear system identification method that uses information obtained from a reliable dynamic stiffness model with a control algorithm and nonlinearities. The results of this study show that the system identification procedure is compact, and the transfer function is able to describe the dynamic stiffness characteristics of the EMA. In addition, to verify the validity of the system identification method, the simulation results of the dynamic stiffness transfer function and the dynamic stiffness model were compared with the experimental data for various external loads.
a Numerical Comparison of Langrange and Kane's Methods of AN Arm Segment

NASA Astrophysics Data System (ADS)

Rambely, Azmin Sham; Halim, Norhafiza Ab.; Ahmad, Rokiah Rozita

A 2-D model of a two-link kinematic chain is developed using two dynamics equations of motion, namely Kane's and Lagrange Methods. The dynamics equations are reduced to first order differential equation and solved using modified Euler and fourth order Runge Kutta to approximate the shoulder and elbow joint angles during a smash performance in badminton. Results showed that Runge-Kutta produced a better and exact approximation than that of modified Euler and both dynamic equations produced better absolute errors.
Generator Dynamic Model Validation and Parameter Calibration Using Phasor Measurements at the Point of Connection

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

Huang, Zhenyu; Du, Pengwei; Kosterev, Dmitry

2013-05-01

Disturbance data recorded by phasor measurement units (PMU) offers opportunities to improve the integrity of dynamic models. However, manually tuning parameters through play-back events demands significant efforts and engineering experiences. In this paper, a calibration method using the extended Kalman filter (EKF) technique is proposed. The formulation of EKF with parameter calibration is discussed. Case studies are presented to demonstrate its validity. The proposed calibration method is cost-effective, complementary to traditional equipment testing for improving dynamic model quality.
Binary CFG Rebuilt of Self-Modifying Codes

DTIC Science & Technology

2016-10-03

ABOVE ORGANIZATION. 1. REPORT DATE (DD-MM-YYYY) 04-10-2016 2. REPORT TYPE Final 3. DATES COVERED (From - To) 12 May 2014 to 11 May 2016 4. TITLE ...industry to analyze malware is a dynamic analysis in a sand- box . Alternatively, we apply a hybrid method combining concolic testing (dynamic symbolic...virus software based on binary signatures. A popular method in industry to analyze malware is a dynamic analysis in a sand- box . Alternatively, we
Reconstructing latent dynamical noise for better forecasting observables

NASA Astrophysics Data System (ADS)

Hirata, Yoshito

2018-03-01

I propose a method for reconstructing multi-dimensional dynamical noise inspired by the embedding theorem of Muldoon et al. [Dyn. Stab. Syst. 13, 175 (1998)] by regarding multiple predictions as different observables. Then, applying the embedding theorem by Stark et al. [J. Nonlinear Sci. 13, 519 (2003)] for a forced system, I produce time series forecast by supplying the reconstructed past dynamical noise as auxiliary information. I demonstrate the proposed method on toy models driven by auto-regressive models or independent Gaussian noise.
Dynamic Optical Grating Device and Associated Method for Modulating Light

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor); Chu, Sang-Hyon (Inventor)

2012-01-01

A dynamic optical grating device and associated method for modulating light is provided that is capable of controlling the spectral properties and propagation of light without moving mechanical components by the use of a dynamic electric and/or magnetic field. By changing the electric field and/or magnetic field, the index of refraction, the extinction coefficient, the transmittivity, and the reflectivity fo the optical grating device may be controlled in order to control the spectral properties of the light reflected or transmitted by the device.

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