Direct NOE simulation from long MD trajectories.

PubMed

Chalmers, G; Glushka, J N; Foley, B L; Woods, R J; Prestegard, J H

2016-04-01

A software package, MD2NOE, is presented which calculates Nuclear Overhauser Effect (NOE) build-up curves directly from molecular dynamics (MD) trajectories. It differs from traditional approaches in that it calculates correlation functions directly from the trajectory instead of extracting inverse sixth power distance terms as an intermediate step in calculating NOEs. This is particularly important for molecules that sample conformational states on a timescale similar to molecular reorientation. The package is tested on sucrose and results are shown to differ in small but significant ways from those calculated using an inverse sixth power assumption. Results are also compared to experiment and found to be in reasonable agreement despite an expected underestimation of water viscosity by the water model selected. Copyright © 2016 Elsevier Inc. All rights reserved.

Integrated direct/indirect adaptive robust motion trajectory tracking control of pneumatic cylinders

NASA Astrophysics Data System (ADS)

Meng, Deyuan; Tao, Guoliang; Zhu, Xiaocong

2013-09-01

This paper studies the precision motion trajectory tracking control of a pneumatic cylinder driven by a proportional-directional control valve. An integrated direct/indirect adaptive robust controller is proposed. The controller employs a physical model based indirect-type parameter estimation to obtain reliable estimates of unknown model parameters, and utilises a robust control method with dynamic compensation type fast adaptation to attenuate the effects of parameter estimation errors, unmodelled dynamics and disturbances. Due to the use of projection mapping, the robust control law and the parameter adaption algorithm can be designed separately. Since the system model uncertainties are unmatched, the recursive backstepping technology is adopted to design the robust control law. Extensive comparative experimental results are presented to illustrate the effectiveness of the proposed controller and its performance robustness to parameter variations and sudden disturbances.

Bio-inspired energy-harvesting mechanisms and patterns of dynamic soaring.

PubMed

Liu, Duo-Neng; Hou, Zhong-Xi; Guo, Zheng; Yang, Xi-Xiang; Gao, Xian-Zhong

2017-01-30

Albatrosses can make use of the dynamic soaring technique extracting energy from the wind field to achieve large-scale movement without a flap, which stimulates interest in effortless flight with small unmanned aerial vehicles (UAVs). However, mechanisms of energy harvesting in terms of the energy transfer from the wind to the flyer (albatross or UAV) are still indeterminate and controversial when using different reference frames in previous studies. In this paper, the classical four-phase Rayleigh cycle, includes sequentially upwind climb, downwind turn, downwind dive and upwind turn, is introduced in analyses of energy gain with the albatross's equation of motions and the simulated trajectory in dynamic soaring. Analytical and numerical results indicate that the energy gain in the air-relative frame mostly originates from large wind gradients at lower part of the climb and dive, while the energy gain in the inertial frame comes from the lift vector inclined to the wind speed direction during the climb, dive and downwind turn at higher altitude. These two energy-gain mechanisms are not equivalent in terms of energy sources and reference frames but have to be simultaneously satisfied in terms of the energy-neutral dynamic soaring cycle. For each reference frame, energy-loss phases are necessary to connect energy-gain ones. Based on these four essential phases in dynamic soaring and the albatrosses' flight trajectory, different dynamic soaring patterns are schematically depicted and corresponding optimal trajectories are computed. The optimal dynamic soaring trajectories are classified into two closed patterns including 'O' shape and '8' shape, and four travelling patterns including 'Ω' shape, 'α' shape, 'C' shape and 'S' shape. The correlation among these patterns are analysed and discussed. The completeness of the classification for different patterns is confirmed by listing and summarising dynamic soaring trajectories shown in studies over the past decades.

Simulation of wave packet tunneling of interacting identical particles

NASA Astrophysics Data System (ADS)

Lozovik, Yu. E.; Filinov, A. V.; Arkhipov, A. S.

2003-02-01

We demonstrate a different method of simulation of nonstationary quantum processes, considering the tunneling of two interacting identical particles, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based on the Wigner representation of quantum mechanics. In the context of this method ensembles of classical trajectories are used to solve quantum Wigner-Liouville equation. These classical trajectories obey Hamiltonian-like equations, where the effective potential consists of the usual classical term and the quantum term, which depends on the Wigner function and its derivatives. The quantum term is calculated using local distribution of trajectories in phase space, therefore, classical trajectories are not independent, contrary to classical molecular dynamics. The developed WMD method takes into account the influence of exchange and interaction between particles. The role of direct and exchange interactions in tunneling is analyzed. The tunneling times for interacting particles are calculated.

Neural coordination during reach-to-grasp

PubMed Central

Vaidya, Mukta; Kording, Konrad; Saleh, Maryam; Takahashi, Kazutaka

2015-01-01

When reaching to grasp, we coordinate how we preshape the hand with how we move it. To ask how motor cortical neurons participate in this coordination, we examined the interactions between reach- and grasp-related neuronal ensembles while monkeys reached to grasp a variety of different objects in different locations. By describing the dynamics of these two ensembles as trajectories in a low-dimensional state space, we examined their coupling in time. We found evidence for temporal compensation across many different reach-to-grasp conditions such that if one neural trajectory led in time the other tended to catch up, reducing the asynchrony between the trajectories. Granger causality revealed bidirectional interactions between reach and grasp neural trajectories beyond that which could be attributed to the joint kinematics that were consistently stronger in the grasp-to-reach direction. Characterizing cortical coordination dynamics provides a new framework for understanding the functional interactions between neural populations. PMID:26224773

Integration of Visual and Joint Information to Enable Linear Reaching Motions

NASA Astrophysics Data System (ADS)

Eberle, Henry; Nasuto, Slawomir J.; Hayashi, Yoshikatsu

2017-01-01

A new dynamics-driven control law was developed for a robot arm, based on the feedback control law which uses the linear transformation directly from work space to joint space. This was validated using a simulation of a two-joint planar robot arm and an optimisation algorithm was used to find the optimum matrix to generate straight trajectories of the end-effector in the work space. We found that this linear matrix can be decomposed into the rotation matrix representing the orientation of the goal direction and the joint relation matrix (MJRM) representing the joint response to errors in the Cartesian work space. The decomposition of the linear matrix indicates the separation of path planning in terms of the direction of the reaching motion and the synergies of joint coordination. Once the MJRM is numerically obtained, the feedfoward planning of reaching direction allows us to provide asymptotically stable, linear trajectories in the entire work space through rotational transformation, completely avoiding the use of inverse kinematics. Our dynamics-driven control law suggests an interesting framework for interpreting human reaching motion control alternative to the dominant inverse method based explanations, avoiding expensive computation of the inverse kinematics and the point-to-point control along the desired trajectories.

WE-AB-209-06: Dynamic Collimator Trajectory Algorithm for Use in VMAT Treatment Deliveries

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

MacDonald, L; Thomas, C; Syme, A

2016-06-15

Purpose: To develop advanced dynamic collimator positioning algorithms for optimal beam’s-eye-view (BEV) fitting of targets in VMAT procedures, including multiple metastases stereotactic radiosurgery procedures. Methods: A trajectory algorithm was developed, which can dynamically modify the angle of the collimator as a function of VMAT control point to provide optimized collimation of target volume(s). Central to this algorithm is a concept denoted “whitespace”, defined as area within the jaw-defined BEV field, outside of the PTV, and not shielded by the MLC when fit to the PTV. Calculating whitespace at all collimator angles and every control point, a two-dimensional topographical map depictingmore » the tightness-of-fit of the MLC was generated. A variety of novel searching algorithms identified a number of candidate trajectories of continuous collimator motion. Ranking these candidate trajectories according to their accrued whitespace value produced an optimal solution for navigation of this map. Results: All trajectories were normalized to minimum possible (i.e. calculated without consideration of collimator motion constraints) accrued whitespace. On an acoustic neuroma case, a random walk algorithm generated a trajectory with 151% whitespace; random walk including a mandatory anchor point improved this to 148%; gradient search produced a trajectory with 137%; and bi-directional gradient search generated a trajectory with 130% whitespace. For comparison, a fixed collimator angle of 30° and 330° accumulated 272% and 228% of whitespace, respectively. The algorithm was tested on a clinical case with two metastases (single isocentre) and identified collimator angles that allow for simultaneous irradiation of the PTVs while minimizing normal tissue irradiation. Conclusion: Dynamic collimator trajectories have the potential to improve VMAT deliveries through increased efficiency and reduced normal tissue dose, especially in treatment of multiple cranial metastases, without significant safety concerns that hinder immediate clinical implementation.« less

Single particle tracking of internalized metallic nanoparticles reveals heterogeneous directed motion after clathrin dependent endocytosis in mouse chromaffin cells

NASA Astrophysics Data System (ADS)

Gabriel, Manuela; Moya-Díaz, José; Gallo, Luciana I.; Marengo, Fernando D.; Estrada, Laura C.

2018-01-01

Most accepted single particle tracking methods are able to obtain high-resolution trajectories for relatively short periods of time. In this work we apply a straightforward combination of single-particle tracking microscopy and metallic nanoparticles internalization on mouse chromaffin cells to unveil the intracellular trafficking mechanism of metallic-nanoparticle-loaded vesicles (MNP-V) complexes after clathrin dependent endocytosis. We found that directed transport is the major route of MNP-Vs intracellular trafficking after stimulation (92.6% of the trajectories measured). We then studied the MNP-V speed at each point along the trajectory, and found that the application of a second depolarization stimulus during the tracking provokes an increase in the percentage of low-speed trajectory points in parallel with a decrease in the number of high-speed trajectory points. This result suggests that stimulation may facilitate the compartmentalization of internalized MNPs in a more restricted location such as was already demonstrated in neuronal and neuroendocrine cells (Bronfman et al 2003 J. Neurosci. 23 3209-20). Although further experiments will be required to address the mechanisms underlying this transport dynamics, our studies provide quantitative evidence of the heterogeneous behavior of vesicles mobility after endocytosis in chromaffin cells highlighting the potential of MNPs as alternative labels in optical microscopy to provide new insights into the vesicles dynamics in a wide variety of cellular environments.

A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories.

PubMed

Chattopadhyay, Aditya; Zheng, Min; Waller, Mark Paul; Priyakumar, U Deva

2018-05-23

Knowledge of the structure and dynamics of biomolecules is essential for elucidating the underlying mechanisms of biological processes. Given the stochastic nature of many biological processes, like protein unfolding, it's almost impossible that two independent simulations will generate the exact same sequence of events, which makes direct analysis of simulations difficult. Statistical models like Markov Chains, transition networks etc. help in shedding some light on the mechanistic nature of such processes by predicting long-time dynamics of these systems from short simulations. However, such methods fall short in analyzing trajectories with partial or no temporal information, for example, replica exchange molecular dynamics or Monte Carlo simulations. In this work we propose a probabilistic algorithm, borrowing concepts from graph theory and machine learning, to extract reactive pathways from molecular trajectories in the absence of temporal data. A suitable vector representation was chosen to represent each frame in the macromolecular trajectory (as a series of interaction and conformational energies) and dimensionality reduction was performed using principal component analysis (PCA). The trajectory was then clustered using a density-based clustering algorithm, where each cluster represents a metastable state on the potential energy surface (PES) of the biomolecule under study. A graph was created with these clusters as nodes with the edges learnt using an iterative expectation maximization algorithm. The most reactive path is conceived as the widest path along this graph. We have tested our method on RNA hairpin unfolding trajectory in aqueous urea solution. Our method makes the understanding of the mechanism of unfolding in RNA hairpin molecule more tractable. As this method doesn't rely on temporal data it can be used to analyze trajectories from Monte Carlo sampling techniques and replica exchange molecular dynamics (REMD).

Langevin Dynamics Deciphers the Motility Pattern of Swimming Parasites

NASA Astrophysics Data System (ADS)

Zaburdaev, Vasily; Uppaluri, Sravanti; Pfohl, Thomas; Engstler, Markus; Friedrich, Rudolf; Stark, Holger

2011-05-01

The parasite African trypanosome swims in the bloodstream of mammals and causes the highly dangerous human sleeping sickness. Cell motility is essential for the parasite’s survival within the mammalian host. We present an analysis of the random-walk pattern of a swimming trypanosome. From experimental time-autocorrelation functions for the direction of motion we identify two relaxation times that differ by an order of magnitude. They originate from the rapid deformations of the cell body and a slower rotational diffusion of the average swimming direction. Velocity fluctuations are athermal and increase for faster cells whose trajectories are also straighter. We demonstrate that such a complex dynamics is captured by two decoupled Langevin equations that decipher the complex trajectory pattern by referring it to the microscopic details of cell behavior.

Electronic excitation and quenching of atoms at insulator surfaces

NASA Technical Reports Server (NTRS)

Swaminathan, P. K.; Garrett, Bruce C.; Murthy, C. S.

1988-01-01

A trajectory-based semiclassical method is used to study electronically inelastic collisions of gas atoms with insulator surfaces. The method provides for quantum-mechanical treatment of the internal electronic dynamics of a localized region involving the gas/surface collision, and a classical treatment of all the nuclear degrees of freedom (self-consistently and in terms of stochastic trajectories), and includes accurate simulation of the bath-temperature effects. The method is easy to implement and has a generality that holds promise for many practical applications. The problem of electronically inelastic dynamics is solved by computing a set of stochastic trajectories that on thermal averaging directly provide electronic transition probabilities at a given temperature. The theory is illustrated by a simple model of a two-state gas/surface interaction.

Feedback tracking control for dynamic morphing of piezocomposite actuated flexible wings

NASA Astrophysics Data System (ADS)

Wang, Xiaoming; Zhou, Wenya; Wu, Zhigang

2018-03-01

Aerodynamic properties of flexible wings can be improved via shape morphing using piezocomposite materials. Dynamic shape control of flexible wings is investigated in this study by considering the interactions between structural dynamics, unsteady aerodynamics and piezo-actuations. A novel antisymmetric angle-ply bimorph configuration of piezocomposite actuators is presented to realize coupled bending-torsional shape control. The active aeroelastic model is derived using finite element method and Theodorsen unsteady aerodynamic loads. A time-varying linear quadratic Gaussian (LQG) tracking control system is designed to enhance aerodynamic lift with pre-defined trajectories. Proof-of-concept simulations of static and dynamic shape control are presented for a scaled high-aspect-ratio wing model. Vibrations of the wing and fluctuations in aerodynamic forces are caused by using the static voltages directly in dynamic shape control. The lift response has tracked the trajectories well with favorable dynamic morphing performance via feedback tracking control.

Operator-assisted planning and execution of proximity operations subject to operational constraints

NASA Technical Reports Server (NTRS)

Grunwald, Arthur J.; Ellis, Stephen R.

1991-01-01

Future multi-vehicle operations will involve multiple scenarios that will require a planning tool for the rapid, interactive creation of fuel-efficient trajectories. The planning process must deal with higher-order, non-linear processes involving dynamics that are often counter-intuitive. The optimization of resulting trajectories can be difficult to envision. An interaction proximity operations planning system is being developed to provide the operator with easily interpreted visual feedback of trajectories and constraints. This system is hosted on an IRIS 4D graphics platform and utilizes the Clohessy-Wiltshire equations. An inverse dynamics algorithm is used to remove non-linearities while the trajectory maneuvers are decoupled and separated in a geometric spreadsheet. The operator has direct control of the position and time of trajectory waypoints to achieve the desired end conditions. Graphics provide the operator with visualization of satisfying operational constraints such as structural clearance, plume impingement, approach velocity limits, and arrival or departure corridors. Primer vector theory is combined with graphical presentation to improve operator understanding of suggested automated system solutions and to allow the operator to review, edit, or provide corrective action to the trajectory plan.

Bivariate Gaussian bridges: directional factorization of diffusion in Brownian bridge models.

PubMed

Kranstauber, Bart; Safi, Kamran; Bartumeus, Frederic

2014-01-01

In recent years high resolution animal tracking data has become the standard in movement ecology. The Brownian Bridge Movement Model (BBMM) is a widely adopted approach to describe animal space use from such high resolution tracks. One of the underlying assumptions of the BBMM is isotropic diffusive motion between consecutive locations, i.e. invariant with respect to the direction. Here we propose to relax this often unrealistic assumption by separating the Brownian motion variance into two directional components, one parallel and one orthogonal to the direction of the motion. Our new model, the Bivariate Gaussian bridge (BGB), tracks movement heterogeneity across time. Using the BGB and identifying directed and non-directed movement within a trajectory resulted in more accurate utilisation distributions compared to dynamic Brownian bridges, especially for trajectories with a non-isotropic diffusion, such as directed movement or Lévy like movements. We evaluated our model with simulated trajectories and observed tracks, demonstrating that the improvement of our model scales with the directional correlation of a correlated random walk. We find that many of the animal trajectories do not adhere to the assumptions of the BBMM. The proposed model improves accuracy when describing the space use both in simulated correlated random walks as well as observed animal tracks. Our novel approach is implemented and available within the "move" package for R.

.

NASA Astrophysics Data System (ADS)

Liu, Yuan; Zhu, Qing

2017-07-01

In order to achieve the simulation of elaborate stroke trajectories in Chinese calligraphy, this paper puts forward the innovative researching on writing momentum in the field of non-photorealistic rendering in the first time. Through the analysis of using pen in Chinese calligraphy, the writing momentum is divided into three parts: the center, the side and the back of writing brush by the judgment of the angle of brush holder. We design an algorithm for dynamic outputting writing rendering based on brush model. According to monitoring parameters such as the direction, position and normalized pressure of using pen, we calculate parameters like the footprint direction, the shape, size and nib bending after writing. The algorithm can also judge the dynamic writing trend of stroke trajectories, even automatic generate stroke trajectories by the algorithm forecasted. We achieve a more delicate rendering of Chinese calligraphy to enhance the user's operating results. And we finish the unique writing effect separated the Chinese calligraphy form other general writing results, which greatly enhances the Chinese calligraphy simulation. So that people who lack of writing skills can easily draw a beautiful charm font.

Low-thrust trajectory optimization of asteroid sample return mission with multiple revolutions and moon gravity assists

NASA Astrophysics Data System (ADS)

Tang, Gao; Jiang, FanHuag; Li, JunFeng

2015-11-01

Near-Earth asteroids have gained a lot of interest and the development in low-thrust propulsion technology makes complex deep space exploration missions possible. A mission from low-Earth orbit using low-thrust electric propulsion system to rendezvous with near-Earth asteroid and bring sample back is investigated. By dividing the mission into five segments, the complex mission is solved separately. Then different methods are used to find optimal trajectories for every segment. Multiple revolutions around the Earth and multiple Moon gravity assists are used to decrease the fuel consumption to escape from the Earth. To avoid possible numerical difficulty of indirect methods, a direct method to parameterize the switching moment and direction of thrust vector is proposed. To maximize the mass of sample, optimal control theory and homotopic approach are applied to find the optimal trajectory. Direct methods of finding proper time to brake the spacecraft using Moon gravity assist are also proposed. Practical techniques including both direct and indirect methods are investigated to optimize trajectories for different segments and they can be easily extended to other missions and more precise dynamic model.

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

PubMed Central

2017-01-01

We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dynamics. All four lowest-energy glycine conformers are investigated by means of single-trajectory semiclassical spectra obtained upon classical evolution of on-the-fly trajectories with harmonic zero-point energy. For the most stable conformer I, direct dynamics trajectories are also run for each vibrational mode with energy equal to the first harmonic excitation. An analysis of trajectories evolved up to 50 000 atomic time units demonstrates that, in this time span, conformers II and III can be considered as isolated species, while conformers I and IV show a pretty facile interconversion. Therefore, previous perturbative studies based on the assumption of isolated conformers are often reliable but might be not completely appropriate in the case of conformer IV and conformer I for which interconversion occurs promptly. PMID:28489368

Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations.

PubMed

Linke, Max; Köfinger, Jürgen; Hummer, Gerhard

2018-05-31

We present a method to calculate the fully anisotropic rotational diffusion tensor from molecular dynamics simulations. Our approach is based on fitting the time-dependent covariance matrix of the quaternions that describe the rigid-body rotational dynamics. Explicit analytical expressions have been derived for the covariances by Favro, which are valid irrespective of the degree of anisotropy. We use these expressions to determine an optimal rotational diffusion tensor from trajectory data. The molecular structures are aligned against a reference by optimal rigid-body superposition. The quaternion covariances can then be obtained directly from the rotation matrices used in the alignment. The rotational diffusion tensor is determined by a fit to the time-dependent quaternion covariances, or directly by Laplace transformation and matrix diagonalization. To quantify uncertainties in the fit, we derive analytical expressions and compare them with the results of Brownian dynamics simulations of anisotropic rotational diffusion. We apply the method to microsecond long trajectories of the Dickerson-Drew B-DNA dodecamer and of horse heart myoglobin. The anisotropic rotational diffusion tensors calculated from simulations agree well with predictions from hydrodynamics.

Threshold collision-induced dissociation of diatomic molecules: a case study of the energetics and dynamics of O2- collisions with Ar and Xe.

PubMed

Ahu Akin, F; Ree, Jongbaik; Ervin, Kent M; Kyu Shin, Hyung

2005-08-08

The energetics and dynamics of collision-induced dissociation of O2- with Ar and Xe targets are studied experimentally using guided ion-beam tandem mass spectrometry. The cross sections and the collision dynamics are modeled theoretically by classical trajectory calculations. Experimental apparent threshold energies are 2.1 and 1.1 eV in excess of the thermochemical O2- bond dissociation energy for argon and xenon, respectively. Classical trajectory calculations confirm the observed threshold behavior and the dependence of cross sections on the relative kinetic energy. Representative trajectories reveal that the bond dissociation takes place on a short time scale of about 50 fs in strong direct collisions. Collision-induced dissociation is found to be remarkably restricted to the perpendicular approach of ArXe to the molecular axis of O2-, while collinear collisions do not result in dissociation. The higher collisional energy-transfer efficiency of xenon compared with argon is attributed to both mass and polarizability effects.

Cluster Analysis of Atmospheric Dynamics and Pollution Transport in a Coastal Area

NASA Astrophysics Data System (ADS)

Sokolov, Anton; Dmitriev, Egor; Maksimovich, Elena; Delbarre, Hervé; Augustin, Patrick; Gengembre, Cyril; Fourmentin, Marc; Locoge, Nadine

2016-11-01

Summertime atmospheric dynamics in the coastal zone of the industrialized Dunkerque agglomeration in northern France was characterized by a cluster analysis of back trajectories in the context of pollution transport. The MESO-NH atmospheric model was used to simulate the local dynamics at multiple scales with horizontal resolution down to 500 m, and for the online calculation of the Lagrangian backward trajectories with 30-min temporal resolution. Airmass transport was performed along six principal pathways obtained by the weighted k-means clustering technique. Four of these centroids corresponded to a range of wind speeds over the English Channel: two for wind directions from the north-east and two from the south-west. Another pathway corresponded to a south-westerly continental transport. The backward trajectories of the largest and most dispersed sixth cluster contained low wind speeds, including sea-breeze circulations. Based on analyses of meteorological data and pollution measurements, the principal atmospheric pathways were related to local air-contamination events. Continuous air quality and meteorological data were collected during the Benzene-Toluene-Ethylbenzene-Xylene 2006 campaign. The sites of the pollution measurements served as the endpoints for the backward trajectories. Pollutant transport pathways corresponding to the highest air contamination were defined.

Direct Visualization of Barrier Crossing Dynamics in a Driven Optical Matter System.

PubMed

Figliozzi, Patrick; Peterson, Curtis W; Rice, Stuart A; Scherer, Norbert F

2018-04-25

A major impediment to a more complete understanding of barrier crossing and other single-molecule processes is the inability to directly visualize the trajectories and dynamics of atoms and molecules in reactions. Rather, the kinetics are inferred from ensemble measurements or the position of a transducer ( e. g., an AFM cantilever) as a surrogate variable. Direct visualization is highly desirable. Here, we achieve the direct measurement of barrier crossing trajectories by using optical microscopy to observe position and orientation changes of pairs of Ag nanoparticles, i. e. passing events, in an optical ring trap. A two-step mechanism similar to a bimolecular exchange reaction or the Michaelis-Menten scheme is revealed by analysis that combines detailed knowledge of each trajectory, a statistically significant number of repetitions of the passing events, and the driving force dependence of the process. We find that while the total event rate increases with driving force, this increase is due to an increase in the rate of encounters. There is no drive force dependence on the rate of barrier crossing because the key motion for the process involves a random (thermal) radial fluctuation of one particle allowing the other to pass. This simple experiment can readily be extended to study more complex barrier crossing processes by replacing the spherical metal nanoparticles with anisotropic ones or by creating more intricate optical trapping potentials.

Stable Direct Adaptive Control of Linear Infinite-dimensional Systems Using a Command Generator Tracker Approach

NASA Technical Reports Server (NTRS)

Balas, M. J.; Kaufman, H.; Wen, J.

1985-01-01

A command generator tracker approach to model following contol of linear distributed parameter systems (DPS) whose dynamics are described on infinite dimensional Hilbert spaces is presented. This method generates finite dimensional controllers capable of exponentially stable tracking of the reference trajectories when certain ideal trajectories are known to exist for the open loop DPS; we present conditions for the existence of these ideal trajectories. An adaptive version of this type of controller is also presented and shown to achieve (in some cases, asymptotically) stable finite dimensional control of the infinite dimensional DPS.

Lunar Cube Transfer Trajectory Options

NASA Technical Reports Server (NTRS)

Folta, David; Dichmann, Donald James; Clark, Pamela E.; Haapala, Amanda; Howell, Kathleen

2015-01-01

Numerous Earth-Moon trajectory and lunar orbit options are available for Cubesat missions. Given the limited Cubesat injection infrastructure, transfer trajectories are contingent upon the modification of an initial condition of the injected or deployed orbit. Additionally, these transfers can be restricted by the selection or designs of Cubesat subsystems such as propulsion or communication. Nonetheless, many trajectory options can b e considered which have a wide range of transfer duration, fuel requirements, and final destinations. Our investigation of potential trajectories highlights several options including deployment from low Earth orbit (LEO) geostationary transfer orbits (GTO) and higher energy direct lunar transfer and the use of longer duration Earth-Moon dynamical systems. For missions with an intended lunar orbit, much of the design process is spent optimizing a ballistic capture while other science locations such as Sun-Earth libration or heliocentric orbits may simply require a reduced Delta-V imparted at a convenient location along the trajectory.

Lunar Cube Transfer Trajectory Options

NASA Technical Reports Server (NTRS)

Folta, David; Dichmann, Donald J.; Clark, Pamela; Haapala, Amanda; Howell, Kathleen

2015-01-01

Numerous Earth-Moon trajectory and lunar orbit options are available for Cubesat missions. Given the limited Cubesat injection infrastructure, transfer trajectories are contingent upon the modification of an initial condition of the injected or deployed orbit. Additionally, these transfers can be restricted by the selection or designs of Cubesat subsystems such as propulsion or communication. Nonetheless, many trajectory options can be considered which have a wide range of transfer durations, fuel requirements, and final destinations. Our investigation of potential trajectories highlights several options including deployment from low Earth orbit (LEO), geostationary transfer orbits (GTO), and higher energy direct lunar transfers and the use of longer duration Earth-Moon dynamical systems. For missions with an intended lunar orbit, much of the design process is spent optimizing a ballistic capture while other science locations such as Sun-Earth libration or heliocentric orbits may simply require a reduced Delta-V imparted at a convenient location along the trajectory.

Dynamic Adaptation in Child-Adult Language Interaction

ERIC Educational Resources Information Center

van Dijk, Marijn; van Geert, Paul; Korecky-Kröll, Katharina; Maillochon, Isabelle; Laaha, Sabine; Dressler, Wolfgang U.; Bassano, Dominique

2013-01-01

When speaking to young children, adults adapt their language to that of the child. In this article, we suggest that this child-directed speech (CDS) is the result of a transactional process of dynamic adaptation between the child and the adult. The study compares developmental trajectories of three children to those of the CDS of their caregivers.…

Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation.

PubMed

Pfeifle, Mark; Ma, Yong-Tao; Jasper, Ahren W; Harding, Lawrence B; Hase, William L; Klippenstein, Stephen J

2018-05-07

Ozonolysis produces chemically activated carbonyl oxides (Criegee intermediates, CIs) that are either stabilized or decompose directly. This branching has an important impact on atmospheric chemistry. Prior theoretical studies have employed statistical models for energy partitioning to the CI arising from dissociation of the initially formed primary ozonide (POZ). Here, we used direct dynamics simulations to explore this partitioning for decomposition of c-C 2 H 4 O 3 , the POZ in ethylene ozonolysis. A priori estimates for the overall stabilization probability were then obtained by coupling the direct dynamics results with master equation simulations. Trajectories were initiated at the concerted cycloreversion transition state, as well as the second transition state of a stepwise dissociation pathway, both leading to a CI (H 2 COO) and formaldehyde (H 2 CO). The resulting CI energy distributions were incorporated in master equation simulations of CI decomposition to obtain channel-specific stabilized CI (sCI) yields. Master equation simulations of POZ formation and decomposition, based on new high-level electronic structure calculations, were used to predict yields for the different POZ decomposition channels. A non-negligible contribution of stepwise POZ dissociation was found, and new mechanistic aspects of this pathway were elucidated. By combining the trajectory-based channel-specific sCI yields with the channel branching fractions, an overall sCI yield of (48 ± 5)% was obtained. Non-statistical energy release was shown to measurably affect sCI formation, with statistical models predicting significantly lower overall sCI yields (∼30%). Within the range of experimental literature values (35%-54%), our trajectory-based calculations favor those clustered at the upper end of the spectrum.

Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation

NASA Astrophysics Data System (ADS)

Pfeifle, Mark; Ma, Yong-Tao; Jasper, Ahren W.; Harding, Lawrence B.; Hase, William L.; Klippenstein, Stephen J.

2018-05-01

Ozonolysis produces chemically activated carbonyl oxides (Criegee intermediates, CIs) that are either stabilized or decompose directly. This branching has an important impact on atmospheric chemistry. Prior theoretical studies have employed statistical models for energy partitioning to the CI arising from dissociation of the initially formed primary ozonide (POZ). Here, we used direct dynamics simulations to explore this partitioning for decomposition of c-C2H4O3, the POZ in ethylene ozonolysis. A priori estimates for the overall stabilization probability were then obtained by coupling the direct dynamics results with master equation simulations. Trajectories were initiated at the concerted cycloreversion transition state, as well as the second transition state of a stepwise dissociation pathway, both leading to a CI (H2COO) and formaldehyde (H2CO). The resulting CI energy distributions were incorporated in master equation simulations of CI decomposition to obtain channel-specific stabilized CI (sCI) yields. Master equation simulations of POZ formation and decomposition, based on new high-level electronic structure calculations, were used to predict yields for the different POZ decomposition channels. A non-negligible contribution of stepwise POZ dissociation was found, and new mechanistic aspects of this pathway were elucidated. By combining the trajectory-based channel-specific sCI yields with the channel branching fractions, an overall sCI yield of (48 ± 5)% was obtained. Non-statistical energy release was shown to measurably affect sCI formation, with statistical models predicting significantly lower overall sCI yields (˜30%). Within the range of experimental literature values (35%-54%), our trajectory-based calculations favor those clustered at the upper end of the spectrum.

Ab Initio Molecular Dynamics Studies on Substitution vs. Electron Transfer Reactions of Substituted Ketyl Radical Anions with Chloroalkanes: How Do the Two Products Form in a Borderline Mechanism?

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

Yamataka, H.; Aida, Misako; Dupuis, Michel

We present a qualitative analysis, based on ab initio molecular dynamics (MD) calculations, of the SN2/ET mechanistic spectrum for three reactions: (1) HC(CN)=O.- + CH3Cl, (2) HC(CN)=O.- + (CH3)2CHCl, and (3) H2C=O.- + CH3Cl, passing through their SN2-like transition states. The finite temperature (298 K) direct-MD simulations indicate that the trajectories for reaction 1 appear to have a propensity towards SN2 products, the propensity for trajectories for reaction 2 seems to be towards ET products, whereas trajectories for reaction 3 appear to show no particular propensity towards either ET or SN2 products. The mechanistic diversity is consistent with the electronmore » donating ability of the ketyl species and steric bulkiness of chloroalkanes. We find that the trajectories have characteristics that reflect strongly the types of process (SN2 trajectories in reactions 1 and 3 vs. ET trajectories in reactions 2 and 3). Trajectories that lead to SN2 products are simple with C-C bond formation and C-Cl bond breaking essentially completed within 50 fs. By contrast, trajectories leading to ET products are more complex with a sudden electron reorganization taking place within 15 - 30 fs and the major bonding changes and electron and spin reorganizations completed after 250 fs.« less

Routing the asteroid surface vehicle with detailed mechanics

NASA Astrophysics Data System (ADS)

Yu, Yang; Baoyin, He-Xi

2014-06-01

The motion of a surface vehicle on/above an irregular object is investigated for a potential interest in the insitu explorations to asteroids of the solar system. A global valid numeric method, including detailed gravity and geomorphology, is developed to mimic the behaviors of the test particles governed by the orbital equations and surface coupling effects. A general discussion on the surface mechanical environment of a specified asteroid, 1620 Geographos, is presented to make a global evaluation of the surface vehicle's working conditions. We show the connections between the natural trajectories near the ground and differential features of the asteroid surface, which describes both the good and bad of typical terrains from the viewpoint of vehicles' dynamic performances. Monte Carlo simulations are performed to take a further look at the trajectories of particles initializing near the surface. The simulations reveal consistent conclusions with the analysis, i.e., the open-field flat ground and slightly concave basins/valleys are the best choices for the vehicles' dynamical security. The dependence of decending trajectories on the releasing height is studied as an application; the results show that the pole direction (where the centrifugal force is zero) is the most stable direction in which the shift of a natural trajectory will be well limited after landing. We present this work as an example for pre-analysis that provides guidance to engineering design of the exploration site and routing the surface vehicles.

Buckling Instabilities and Complex Dynamics in a Model of Uniflagellar Bacterial Locomotion

NASA Astrophysics Data System (ADS)

Nguyen, Frank; Graham, Michael

2015-11-01

Locomotion of microorganisms at low Reynolds number is a long studied problem. Of particular interest are organisms using a single flagellum to undergo a wide range of motions: pushing, pulling, and tumbling or flicking. Recent experiments have connected the stability of the hook protein, connecting cell motor and flagellum, to deviations from typical straight swimming trajectories. We seek physical explanations to these phenomena by developing a computationally inexpensive, rigid-body dynamic model of a uniflagellated organism with a flexible hook connection that captures the fundamental dynamics, kinematics, and configurations. Furthermore, the model addresses the effects of hook loading and geometry on the stability of the system. Simulations with low hook flexibility produce the classic straight trajectory, but a large flexibility produces helical trajectories, leading to directional changes when coupled with transient hook stiffening. Minima for critical flexibilities are found in certain subsets of parameter space, implying preferred geometries for certain swimming dynamics. The model verifies proposed mechanisms for swimming in various modes and highlights the role of flexibility in the biology of real organisms and the engineering of artificial microswimmers. This work was supported by NSF grant PHY-1304942.

Adaptive control of dual-arm robots

NASA Technical Reports Server (NTRS)

Seraji, H.

1987-01-01

Three strategies for adaptive control of cooperative dual-arm robots are described. In the position-position control strategy, the adaptive controllers ensure that the end-effector positions of both arms track desired trajectories in Cartesian space despite unknown time-varying interaction forces exerted through the load. In the position-hybrid control strategy, the adaptive controller of one arm controls end-effector motions in the free directions and applied forces in the constraint directions, while the adaptive controller of the other arm ensures that the end-effector tracks desired position trajectories. In the hybrid-hybrid control strategy, the adaptive controllers ensure that both end-effectors track reference position trajectories while simultaneously applying desired forces on the load. In all three control strategies, the cross-coupling effects between the arms are treated as disturbances which are rejected by the adaptive controllers while following desired commands in a common frame of reference. The adaptive controllers do not require the complex mathematical model of the arm dynamics or any knowledge of the arm dynamic parameters or the load parameters such as mass and stiffness. The controllers have simple structures and are computationally fast for on-line implementation with high sampling rates.

Zero-point Energy is Needed in Molecular Dynamics Calculations to Access the Saddle Point for H+HCN→H2CN* and cis/trans-HCNH* on a New Potential Energy Surface.

PubMed

Wang, Xiaohong; Bowman, Joel M

2013-02-12

We calculate the probabilities for the association reactions H+HCN→H2CN* and cis/trans-HCNH*, using quasiclassical trajectory (QCT) and classical trajectory (CT) calculations, on a new global ab initio potential energy surface (PES) for H2CN including the reaction channels. The surface is a linear least-squares fit of roughly 60 000 CCSD(T)-F12b/aug-cc-pVDZ electronic energies, using a permutationally invariant basis with Morse-type variables. The reaction probabilities are obtained at a variety of collision energies and impact parameters. Large differences in the threshold energies in the two types of dynamics calculations are traced to the absence of zero-point energy in the CT calculations. We argue that the QCT threshold energy is the realistic one. In addition, trajectories find a direct pathway to trans-HCNH, even though there is no obvious transition state (TS) for this pathway. Instead the saddle point (SP) for the addition to cis-HCNH is evidently also the TS for direct formation of trans-HCNH.

Reduced aliasing artifacts using shaking projection k-space sampling trajectory

NASA Astrophysics Data System (ADS)

Zhu, Yan-Chun; Du, Jiang; Yang, Wen-Chao; Duan, Chai-Jie; Wang, Hao-Yu; Gao, Song; Bao, Shang-Lian

2014-03-01

Radial imaging techniques, such as projection-reconstruction (PR), are used in magnetic resonance imaging (MRI) for dynamic imaging, angiography, and short-T2 imaging. They are less sensitive to flow and motion artifacts, and support fast imaging with short echo times. However, aliasing and streaking artifacts are two main sources which degrade radial imaging quality. For a given fixed number of k-space projections, data distributions along radial and angular directions will influence the level of aliasing and streaking artifacts. Conventional radial k-space sampling trajectory introduces an aliasing artifact at the first principal ring of point spread function (PSF). In this paper, a shaking projection (SP) k-space sampling trajectory was proposed to reduce aliasing artifacts in MR images. SP sampling trajectory shifts the projection alternately along the k-space center, which separates k-space data in the azimuthal direction. Simulations based on conventional and SP sampling trajectories were compared with the same number projections. A significant reduction of aliasing artifacts was observed using the SP sampling trajectory. These two trajectories were also compared with different sampling frequencies. A SP trajectory has the same aliasing character when using half sampling frequency (or half data) for reconstruction. SNR comparisons with different white noise levels show that these two trajectories have the same SNR character. In conclusion, the SP trajectory can reduce the aliasing artifact without decreasing SNR and also provide a way for undersampling reconstruction. Furthermore, this method can be applied to three-dimensional (3D) hybrid or spherical radial k-space sampling for a more efficient reduction of aliasing artifacts.

Fast camera observations of injected and intrinsic dust in TEXTOR

NASA Astrophysics Data System (ADS)

Shalpegin, A.; Vignitchouk, L.; Erofeev, I.; Brochard, F.; Litnovsky, A.; Bozhenkov, S.; Bykov, I.; den Harder, N.; Sergienko, G.

2015-12-01

Stereoscopic fast camera observations of pre-characterized carbon and tungsten dust injection in TEXTOR are reported, along with the modelling of tungsten particle trajectories with MIGRAINe. Particle tracking analysis of the video data showed significant differences in dust dynamics: while carbon flakes were prone to agglomeration and explosive destruction, spherical tungsten particles followed quasi-inertial trajectories. Although this inertial nature prevented any validation of the force models used in MIGRAINe, comparisons between the experimental and simulated lifetimes provide a direct evidence of dust temperature overestimation in dust dynamics codes. Furthermore, wide-view observations of the TEXTOR interior revealed the main production mechanism of intrinsic carbon dust, as well as the location of probable dust remobilization sites.

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

PubMed

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

2017-08-14

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

Mixed Pattern Matching-Based Traffic Abnormal Behavior Recognition

PubMed Central

Cui, Zhiming; Zhao, Pengpeng

2014-01-01

A motion trajectory is an intuitive representation form in time-space domain for a micromotion behavior of moving target. Trajectory analysis is an important approach to recognize abnormal behaviors of moving targets. Against the complexity of vehicle trajectories, this paper first proposed a trajectory pattern learning method based on dynamic time warping (DTW) and spectral clustering. It introduced the DTW distance to measure the distances between vehicle trajectories and determined the number of clusters automatically by a spectral clustering algorithm based on the distance matrix. Then, it clusters sample data points into different clusters. After the spatial patterns and direction patterns learned from the clusters, a recognition method for detecting vehicle abnormal behaviors based on mixed pattern matching was proposed. The experimental results show that the proposed technical scheme can recognize main types of traffic abnormal behaviors effectively and has good robustness. The real-world application verified its feasibility and the validity. PMID:24605045

Analyzing DNA curvature and its impact on the ionic environment: application to molecular dynamics simulations of minicircles

PubMed Central

Pasi, Marco; Zakrzewska, Krystyna; Maddocks, John H.

2017-01-01

Abstract We propose a method for analyzing the magnitude and direction of curvature within nucleic acids, based on the curvilinear helical axis calculated by Curves+. The method is applied to analyzing curvature within minicircles constructed with varying degrees of over- or under-twisting. Using the molecular dynamics trajectories of three different minicircles, we are able to quantify how curvature varies locally both in space and in time. We also analyze how curvature influences the local environment of the minicircles, notably via increased heterogeneity in the ionic distributions surrounding the double helix. The approach we propose has been integrated into Curves+ and the utilities Canal (time trajectory analysis) and Canion (environmental analysis) and can be used to study a wide variety of static and dynamic structural data on nucleic acids. PMID:28180333

Coordinated trajectory planning of dual-arm space robot using constrained particle swarm optimization

NASA Astrophysics Data System (ADS)

Wang, Mingming; Luo, Jianjun; Yuan, Jianping; Walter, Ulrich

2018-05-01

Application of the multi-arm space robot will be more effective than single arm especially when the target is tumbling. This paper investigates the application of particle swarm optimization (PSO) strategy to coordinated trajectory planning of the dual-arm space robot in free-floating mode. In order to overcome the dynamics singularities issue, the direct kinematics equations in conjunction with constrained PSO are employed for coordinated trajectory planning of dual-arm space robot. The joint trajectories are parametrized with Bézier curve to simplify the calculation. Constrained PSO scheme with adaptive inertia weight is implemented to find the optimal solution of joint trajectories while specific objectives and imposed constraints are satisfied. The proposed method is not sensitive to the singularity issue due to the application of forward kinematic equations. Simulation results are presented for coordinated trajectory planning of two kinematically redundant manipulators mounted on a free-floating spacecraft and demonstrate the effectiveness of the proposed method.

Trajectory planning of free-floating space robot using Particle Swarm Optimization (PSO)

NASA Astrophysics Data System (ADS)

Wang, Mingming; Luo, Jianjun; Walter, Ulrich

2015-07-01

This paper investigates the application of Particle Swarm Optimization (PSO) strategy to trajectory planning of the kinematically redundant space robot in free-floating mode. Due to the path dependent dynamic singularities, the volume of available workspace of the space robot is limited and enormous joint velocities are required when such singularities are met. In order to overcome this effect, the direct kinematics equations in conjunction with PSO are employed for trajectory planning of free-floating space robot. The joint trajectories are parametrized with the Bézier curve to simplify the calculation. Constrained PSO scheme with adaptive inertia weight is implemented to find the optimal solution of joint trajectories while specific objectives and imposed constraints are satisfied. The proposed method is not sensitive to the singularity issue due to the application of forward kinematic equations. Simulation results are presented for trajectory planning of 7 degree-of-freedom (DOF) redundant manipulator mounted on a free-floating spacecraft and demonstrate the effectiveness of the proposed method.

Fluctuating observation time ensembles in the thermodynamics of trajectories

NASA Astrophysics Data System (ADS)

Budini, Adrián A.; Turner, Robert M.; Garrahan, Juan P.

2014-03-01

The dynamics of stochastic systems, both classical and quantum, can be studied by analysing the statistical properties of dynamical trajectories. The properties of ensembles of such trajectories for long, but fixed, times are described by large-deviation (LD) rate functions. These LD functions play the role of dynamical free energies: they are cumulant generating functions for time-integrated observables, and their analytic structure encodes dynamical phase behaviour. This ‘thermodynamics of trajectories’ approach is to trajectories and dynamics what the equilibrium ensemble method of statistical mechanics is to configurations and statics. Here we show that, just like in the static case, there are a variety of alternative ensembles of trajectories, each defined by their global constraints, with that of trajectories of fixed total time being just one of these. We show how the LD functions that describe an ensemble of trajectories where some time-extensive quantity is constant (and large) but where total observation time fluctuates can be mapped to those of the fixed-time ensemble. We discuss how the correspondence between generalized ensembles can be exploited in path sampling schemes for generating rare dynamical trajectories.

Removing the barrier to the calculation of activation energies

DOE PAGES

Mesele, Oluwaseun O.; Thompson, Ward H.

2016-10-06

Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work.

The dynamics and control of solar-sail spacecraft in displaced lunar orbits

NASA Astrophysics Data System (ADS)

Wawrzyniak, Geoffrey George

Trajectory generation for any spacecraft mission application typically involves either well-developed analytical approximations or a linearization with respect to a known solution. Such approximations are based on the well-understood dynamics of behavior in the system. However, when two or more large bodies (e.g., the Earth and the Moon or the Sun, the Earth and the Moon) are present, trajectories in the multi-body gravitational field can evolve chaotically. The problem is further complicated when an additional force from a solar sail is included. Solar sail trajectories are often developed in a Sun-centered reference frame in which the sunlight direction is fixed. New challenges arise when modeling a solar-sail trajectory in a reference frame attached to the Earth and the Moon (a frame that rotates in inertial space). Advantages accrue from geometry and symmetry properties that are available in this Earth--Moon reference frame, but the Sun location and the sunlight direction change with time. Current trajectory design tools can reveal many solutions within these regimes. Recent work using numerical boundary value problem (BVP) solvers has demonstrated great promise for uncovering additional and, sometimes, "better" solutions to problems in spacecraft trajectory design involving solar sails. One such approach to solving BVPs is the finite-difference method. Derivatives that appear in the differential equations are replaced with their respective finite differences and evaluated at node points along the trajectory. The solution process is iterative. A candidate solution, such as an offset circle or a point, is discretized into nodes, and the equations that represent the relationships at the nodes are solved simultaneously. Finite-difference methods (FDMs) exploit coarse initial approximations and, with the system constraints (such as the continuous visibility of the spacecraft from a point on the lunar surface), to develop orbital solutions in regions where the structure of the solution space is not well known. Because of their simplicity and speed, the FDM is used to populate a survey to assist in the understanding of the available design space. Trajectories generated by FDMs can also be used to initialize other nonlinear BVP solvers. Any solution is only as accurate as the model used to generate it, especially when the trajectory is dynamically unstable, certainly the case when an orbit is purposefully offset from the Moon. Perturbations, such as unmodeled gravitational forces, variations in the solar flux, as well as mis-modeling of the sail and bus properties, all shift the spacecraft off the reference trajectory and, potentially, into a regime from which the vehicle is unrecoverable. Therefore, some type of flight-path control is required to maintain the vehicle near the reference path. Reference trajectories, supplied by FDMs, are used to develop guidance algorithms based on other, more accurate, numerical procedures, such as multiple shooting. The primary motivation of this investigation is to determine what level of technology is required to displace a solar sail spacecraft sufficiently such that a vehicle equipped with a sail supplies a continuous relay between the Earth and an outpost at the lunar south pole. To accomplish this objective, numerical methods to generate reference orbits that meet mission constraints are examined, as well as flight-path control strategies to ensure that a sailcraft follows those reference trajectories. A survey of the design space is also performed to highlight vehicle-performance and ground-based metrics critical to a mission that monitors the lunar south pole at all times. Finally, observations about the underlying dynamical structure of solar sail motion in a multi-body system are summarized.

Dynamics of alkali ions-neutral molecules reactions: Radio frequency-guided beam experimental cross-sections and direct quasiclassical trajectory studies

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

Aguilar, J.; Andres, J. de; Lucas, J. M.

2012-11-27

Different reactive processes taking place in collisions between alkali ions and neutral i-C{sub 3}H{sub 7}Cl molecules in the low (center of mass frame) energy range have been studied using an octopole radiofrequency guided-ion-beam apparatus developed in our laboratory. Cross-section energy dependences for all these reactions have been obtained in absolute units. Ab initio electronic structure calculations for those colliding systems evolving on the ground single potential surface have given relevant information on the main topological features of the surfaces. For some of the reactions a dynamic study by 'on the fly' trajectories has complemented the available experimental and electronic structuremore » information.« less

Querying databases of trajectories of differential equations: Data structures for trajectories

NASA Technical Reports Server (NTRS)

Grossman, Robert

1989-01-01

One approach to qualitative reasoning about dynamical systems is to extract qualitative information by searching or making queries on databases containing very large numbers of trajectories. The efficiency of such queries depends crucially upon finding an appropriate data structure for trajectories of dynamical systems. Suppose that a large number of parameterized trajectories gamma of a dynamical system evolving in R sup N are stored in a database. Let Eta is contained in set R sup N denote a parameterized path in Euclidean Space, and let the Euclidean Norm denote a norm on the space of paths. A data structure is defined to represent trajectories of dynamical systems, and an algorithm is sketched which answers queries.

Dynamic trajectory-based couch motion for improvement of radiation therapy trajectories in cranial SRT

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

MacDonald, R. Lee; Thomas, Christopher G., E-mail: Chris.Thomas@cdha.nshealth.ca; Department of Medical Physics, Nova Scotia Cancer Centre, Queen Elizabeth II Health Sciences Centre, Halifax, Nova Scotia B3H 1V7

2015-05-15

Purpose: To investigate potential improvement in external beam stereotactic radiation therapy plan quality for cranial cases using an optimized dynamic gantry and patient support couch motion trajectory, which could minimize exposure to sensitive healthy tissue. Methods: Anonymized patient anatomy and treatment plans of cranial cancer patients were used to quantify the geometric overlap between planning target volumes and organs-at-risk (OARs) based on their two-dimensional projection from source to a plane at isocenter as a function of gantry and couch angle. Published dose constraints were then used as weighting factors for the OARs to generate a map of couch-gantry coordinate space,more » indicating degree of overlap at each point in space. A couch-gantry collision space was generated by direct measurement on a linear accelerator and couch using an anthropomorphic solid-water phantom. A dynamic, fully customizable algorithm was written to generate a navigable ideal trajectory for the patient specific couch-gantry space. The advanced algorithm can be used to balance the implementation of absolute minimum values of overlap with the clinical practicality of large-scale couch motion and delivery time. Optimized cranial cancer treatment trajectories were compared to conventional treatment trajectories. Results: Comparison of optimized treatment trajectories with conventional treatment trajectories indicated an average decrease in mean dose to the OARs of 19% and an average decrease in maximum dose to the OARs of 12%. Degradation was seen for homogeneity index (6.14% ± 0.67%–5.48% ± 0.76%) and conformation number (0.82 ± 0.02–0.79 ± 0.02), but neither was statistically significant. Removal of OAR constraints from volumetric modulated arc therapy optimization reveals that reduction in dose to OARs is almost exclusively due to the optimized trajectory and not the OAR constraints. Conclusions: The authors’ study indicated that simultaneous couch and gantry motion during radiation therapy to minimize the geometrical overlap in the beams-eye-view of target volumes and the organs-at-risk can have an appreciable dose reduction to organs-at-risk.« less

Imaging CF3I conical intersection and photodissociation dynamics by ultrafast electron diffraction

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

Yang, Jie

Conical intersections play a critical role in excited state dynamics of polyatomic molecules, as they govern the reaction pathways of many nonadiabatic processes. However, ultrafast probes have lacked sufficient spatial resolution to image wavepacket trajectories through these intersections directly. Here we present the simultaneous experimental characterization of one-photon and two-photon excitation channels in isolated CF3I molecules using ultrafast gas phase electron diffraction. In the two-photon channel, we have mapped out the real space trajectories of a coherent nuclear wavepacket, which bifurcates onto two potential energy surfaces when passing through a conical intersection. In the one-photon channel, we have resolved excitationmore » of both the umbrella and the breathing vibrational modes in the CF3 fragment in multiple nuclear dimensions. These findings benchmark and validate ab-initio nonadiabatic dynamics calculations.« less

Dual-arm manipulators with adaptive control

NASA Technical Reports Server (NTRS)

Seraji, Homayoun (Inventor)

1991-01-01

The described and improved multi-arm invention of this application presents three strategies for adaptive control of cooperative multi-arm robots which coordinate control over a common load. In the position-position control strategy, the adaptive controllers ensure that the end-effector positions of both arms track desired trajectories in Cartesian space despite unknown time-varying interaction forces exerted through a load. In the position-hybrid control strategy, the adaptive controller of one arm controls end-effector motions in the free directions and applied forces in the constraint directions; while the adaptive controller of the other arm ensures that the end-effector tracks desired position trajectories. In the hybrid-hybrid control strategy, the adaptive controllers ensure that both end-effectors track reference position trajectories while simultaneously applying desired forces on the load. In all three control strategies, the cross-coupling effects between the arms are treated as disturbances which are compensated for by the adaptive controllers while following desired commands in a common frame of reference. The adaptive controllers do not require the complex mathematical model of the arm dynamics or any knowledge of the arm dynamic parameters or the load parameters such as mass and stiffness. Circuits in the adaptive feedback and feedforward controllers are varied by novel adaptation laws.

Method and apparatus for adaptive force and position control of manipulators

NASA Technical Reports Server (NTRS)

Seraji, Homayoun (Inventor)

1995-01-01

The described and improved multi-arm invention of this application presents three strategies for adaptive control of cooperative multi-arm robots which coordinate control over a common load. In the position-position control strategy, the adaptive controllers ensure that the end-effector positions of both arms track desired trajectories in Cartesian space despite unknown time-varying interaction forces exerted through a load. In the position-hybrid control strategy, the adaptive controller of one arm controls end-effector motions in the free directions and applied forces in the constraint directions; while the adaptive controller of the other arm ensures that the end-effector tracks desired position trajectories. In the hybrid-hybrid control strategy, the adaptive controllers ensure that both end-effectors track reference position trajectories while simultaneously applying desired forces on the load. In all three control strategies, the cross-coupling effects between the arms are treated as disturbances which are compensated for by the adaptive controllers while following desired commands in a common frame of reference. The adaptive controllers do not require the complex mathematical model of the arm dynamics or any knowledge of the arm dynamic parameters or the load parameters such as mass and stiffness. Circuits in the adaptive feedback and feedforward controllers are varied by novel adaptation laws.

Direct adaptive robust tracking control for 6 DOF industrial robot with enhanced accuracy.

PubMed

Yin, Xiuxing; Pan, Li

2018-01-01

A direct adaptive robust tracking control is proposed for trajectory tracking of 6 DOF industrial robot in the presence of parametric uncertainties, external disturbances and uncertain nonlinearities. The controller is designed based on the dynamic characteristics in the working space of the end-effector of the 6 DOF robot. The controller includes robust control term and model compensation term that is developed directly based on the input reference or desired motion trajectory. A projection-type parametric adaptation law is also designed to compensate for parametric estimation errors for the adaptive robust control. The feasibility and effectiveness of the proposed direct adaptive robust control law and the associated projection-type parametric adaptation law have been comparatively evaluated based on two 6 DOF industrial robots. The test results demonstrate that the proposed control can be employed to better maintain the desired trajectory tracking even in the presence of large parametric uncertainties and external disturbances as compared with PD controller and nonlinear controller. The parametric estimates also eventually converge to the real values along with the convergence of tracking errors, which further validate the effectiveness of the proposed parametric adaption law. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Containment control of networked autonomous underwater vehicles: A predictor-based neural DSC design.

PubMed

Peng, Zhouhua; Wang, Dan; Wang, Wei; Liu, Lu

2015-11-01

This paper investigates the containment control problem of networked autonomous underwater vehicles in the presence of model uncertainty and unknown ocean disturbances. A predictor-based neural dynamic surface control design method is presented to develop the distributed adaptive containment controllers, under which the trajectories of follower vehicles nearly converge to the dynamic convex hull spanned by multiple reference trajectories over a directed network. Prediction errors, rather than tracking errors, are used to update the neural adaptation laws, which are independent of the tracking error dynamics, resulting in two time-scales to govern the entire system. The stability property of the closed-loop network is established via Lyapunov analysis, and transient property is quantified in terms of L2 norms of the derivatives of neural weights, which are shown to be smaller than the classical neural dynamic surface control approach. Comparative studies are given to show the substantial improvements of the proposed new method. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

vmdICE: a plug-in for rapid evaluation of molecular dynamics simulations using VMD.

PubMed

Knapp, Bernhard; Lederer, Nadja; Omasits, Ulrich; Schreiner, Wolfgang

2010-12-01

Molecular dynamics (MD) is a powerful in silico method to investigate the interactions between biomolecules. It solves Newton's equations of motion for atoms over a specified period of time and yields a trajectory file, containing the different spatial arrangements of atoms during the simulation. The movements and energies of each single atom are recorded. For evaluating of these simulation trajectories with regard to biomedical implications, several methods are available. Three well-known ones are the root mean square deviation (RMSD), the root mean square fluctuation (RMSF) and solvent accessible surface area (SASA). Herein, we present a novel plug-in for the software "visual molecular dynamics" (VMD) that allows an interactive 3D representation of RMSD, RMSF, and SASA, directly on the molecule. On the one hand, our plug-in is easy to handle for inexperienced users, and on the other hand, it provides a fast and flexible graphical impression of the spatial dynamics of a system for experts in the field. © 2010 Wiley Periodicals, Inc.

Singular trajectories: space-time domain topology of developing speckle fields

NASA Astrophysics Data System (ADS)

Vasil'ev, Vasiliy; Soskin, Marat S.

2010-02-01

It is shown the space-time dynamics of optical singularities is fully described by singularities trajectories in space-time domain, or evolution of transverse coordinates(x, y) in some fixed plane z0. The dynamics of generic developing speckle fields was realized experimentally by laser induced scattering in LiNbO3:Fe photorefractive crystal. The space-time trajectories of singularities can be divided topologically on two classes with essentially different scenario and duration. Some of them (direct topological reactions) consist from nucleation of singularities pair at some (x, y, z0, t) point, their movement and annihilation. They possess form of closed loops with relatively short time of existence. Another much more probable class of trajectories are chain topological reactions. Each of them consists from sequence of links, i.e. of singularities nucleation in various points (xi yi, ti) and following annihilation of both singularities in other space-time points with alien singularities of opposite topological indices. Their topology and properties are established. Chain topological reactions can stop on the borders of a developing speckle field or go to infinity. Examples of measured both types of topological reactions for optical vortices (polarization C points) in scalar (elliptically polarized) natural developing speckle fields are presented.

Single-particle tracking: applications to membrane dynamics.

PubMed

Saxton, M J; Jacobson, K

1997-01-01

Measurements of trajectories of individual proteins or lipids in the plasma membrane of cells show a variety of types of motion. Brownian motion is observed, but many of the particles undergo non-Brownian motion, including directed motion, confined motion, and anomalous diffusion. The variety of motion leads to significant effects on the kinetics of reactions among membrane-bound species and requires a revision of existing views of membrane structure and dynamics.

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

A new insight into diffusional escape from a biased cylindrical trap

NASA Astrophysics Data System (ADS)

Berezhkovskii, Alexander M.; Dagdug, Leonardo; Bezrukov, Sergey M.

2017-09-01

Recent experiments with single biological nanopores, as well as single-molecule fluorescence spectroscopy and pulling studies of protein and nucleic acid folding raised a number of questions that stimulated theoretical and computational investigations of barrier crossing dynamics. The present paper addresses a closely related problem focusing on trajectories of Brownian particles that escape from a cylindrical trap in the presence of a force F parallel to the cylinder axis. To gain new insights into the escape dynamics, we analyze the "fine structure" of these trajectories. Specifically, we divide trajectories into two segments: a looping segment, when a particle unsuccessfully tries to escape returning to the trap bottom again and again, and a direct-transit segment, when it finally escapes moving without touching the bottom. Analytical expressions are derived for the Laplace transforms of the probability densities of the durations of the two segments. These expressions are used to find the mean looping and direct-transit times as functions of the biasing force F. It turns out that the force-dependences of the two mean times are qualitatively different. The mean looping time monotonically increases as F decreases, approaching exponential F-dependence at large negative forces pushing the particle towards the trap bottom. In contrast to this intuitively appealing behavior, the mean direct-transit time shows rather counterintuitive behavior: it decreases as the force magnitude, |F|, increases independently of whether the force pushes the particles to the trap bottom or to the exit from the trap, having a maximum at F = 0.

Random walks of colloidal probes in viscoelastic materials

NASA Astrophysics Data System (ADS)

Khan, Manas; Mason, Thomas G.

2014-04-01

To overcome limitations of using a single fixed time step in random walk simulations, such as those that rely on the classic Wiener approach, we have developed an algorithm for exploring random walks based on random temporal steps that are uniformly distributed in logarithmic time. This improvement enables us to generate random-walk trajectories of probe particles that span a highly extended dynamic range in time, thereby facilitating the exploration of probe motion in soft viscoelastic materials. By combining this faster approach with a Maxwell-Voigt model (MVM) of linear viscoelasticity, based on a slowly diffusing harmonically bound Brownian particle, we rapidly create trajectories of spherical probes in soft viscoelastic materials over more than 12 orders of magnitude in time. Appropriate windowing of these trajectories over different time intervals demonstrates that random walk for the MVM is neither self-similar nor self-affine, even if the viscoelastic material is isotropic. We extend this approach to spatially anisotropic viscoelastic materials, using binning to calculate the anisotropic mean square displacements and creep compliances along different orthogonal directions. The elimination of a fixed time step in simulations of random processes, including random walks, opens up interesting possibilities for modeling dynamics and response over a highly extended temporal dynamic range.

Microcanonical molecular simulations of methane hydrate nucleation and growth: evidence that direct nucleation to sI hydrate is among the multiple nucleation pathways.

PubMed

Zhang, Zhengcai; Walsh, Matthew R; Guo, Guang-Jun

2015-04-14

The results of six high-precision constant energy molecular dynamics (MD) simulations initiated from methane-water systems equilibrated at 80 MPa and 250 K indicate that methane hydrates can nucleate via multiple pathways. Five trajectories nucleate to an amorphous solid. One trajectory nucleates to a structure-I hydrate template with long-range order which spans the simulation box across periodic boundaries despite the presence of several defects. While experimental and simulation data for hydrate nucleation with different time- and length-scales suggest that there may exist multiple pathways for nucleation, including metastable intermediates and the direct formation of the globally-stable phase, this work provides the most compelling evidence that direct formation to the globally stable crystalline phase is one of the multiple pathways available for hydrate nucleation.

Minimum Fuel Trajectory Design in Multiple Dynamical Environments Utilizing Direct Transcription Methods and Particle Swarm Optimization

DTIC Science & Technology

2016-03-01

89 3.1.3 NLP Improvement...3.2.1.2 NLP Improvement . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98 3.2.2 Multiple-burn Planar LEO to GEO Transfer...101 3.2.2.1 PSO Initial Guess Generation . . . . . . . . . . . . . . . . . . . . . 101 3.2.2.2 NLP Improvement

Mode-Specific SN2 Reaction Dynamics.

PubMed

Wang, Yan; Song, Hongwei; Szabó, István; Czakó, Gábor; Guo, Hua; Yang, Minghui

2016-09-01

Despite its importance in chemistry, the microscopic dynamics of bimolecular nucleophilic substitution (SN2) reactions is still not completely elucidated. In this publication, the dynamics of a prototypical SN2 reaction (F(-) + CH3Cl → CH3F + Cl(-)) is investigated using a high-dimensional quantum mechanical model on an accurate potential energy surface (PES) and further analyzed by quasi-classical trajectories on the same PES. While the indirect mechanism dominates at low collision energies, the direct mechanism makes a significant contribution. The reactivity is found to depend on the specific reactant vibrational mode excitation. The mode specificity, which is more prevalent in the direct reaction, is rationalized by a transition-state-based model.

Phase transitions in trajectories of a superconducting single-electron transistor coupled to a resonator.

PubMed

Genway, Sam; Garrahan, Juan P; Lesanovsky, Igor; Armour, Andrew D

2012-05-01

Recent progress in the study of dynamical phase transitions has been made with a large-deviation approach to study trajectories of stochastic jumps using a thermodynamic formalism. We study this method applied to an open quantum system consisting of a superconducting single-electron transistor, near the Josephson quasiparticle resonance, coupled to a resonator. We find that the dynamical behavior shown in rare trajectories can be rich even when the mean dynamical activity is small, and thus the formalism gives insights into the form of fluctuations. The structure of the dynamical phase diagram found from the quantum-jump trajectories of the resonator is studied, and we see that sharp transitions in the dynamical activity may be related to the appearance and disappearance of bistabilities in the state of the resonator as system parameters are changed. We also demonstrate that for a fast resonator, the trajectories of quasiparticles are similar to the resonator trajectories.

Analysis of microtubule growth dynamics arising from altered actin network structure and contractility in breast tumor cells

NASA Astrophysics Data System (ADS)

Ory, Eleanor C.; Bhandary, Lekhana; E Boggs, Amanda; Chakrabarti, Kristi R.; Parker, Joshua; Losert, Wolfgang; Martin, Stuart S.

2017-04-01

The periphery of epithelial cells is shaped by opposing cytoskeletal physical forces generated predominately by two dynamic force generating systems—growing microtubule ends push against the boundary from the cell center, and the actin cortex contracts the attached plasma membrane. Here we investigate how changes to the structure and dynamics of the actin cortex alter the dynamics of microtubules. Current drugs target actin polymerization and contraction to reduce cell division and invasiveness; however, the impacts on microtubule dynamics remain incompletely understood. Using human MCF-7 breast tumor cells expressing GFP-tagged microtubule end-binding-protein-1 (EB1) and coexpression of cytoplasmic fluorescent protein mCherry, we map the trajectories of growing microtubule ends and cytoplasmic boundary respectively. Based on EB1 tracks and cytoplasmic boundary outlines, we calculate the speed, distance from cytoplasmic boundary, and straightness of microtubule growth. Actin depolymerization with Latrunculin-A reduces EB1 growth speed as well as allows the trajectories to extend beyond the cytoplasmic boundary. Blebbistatin, a direct myosin-II inhibitor, reduced EB1 speed and yielded less straight EB1 trajectories. Inhibiting signaling upstream of myosin-II contractility via the Rho-kinase inhibitor, Y-27632, altered EB1 dynamics differently from Blebbistatin. These results indicate that reduced actin cortex integrity can induce distinct alterations in microtubule dynamics. Given recent findings that tumor stem cell characteristics are increased by drugs which reduce actin contractility or stabilize microtubules, it remains important to clearly define how cytoskeletal drugs alter the interactions between these two filament systems in tumor cells.

Comparison of kinematic and dynamic leg trajectory optimization techniques for biped robot locomotion

NASA Astrophysics Data System (ADS)

Khusainov, R.; Klimchik, A.; Magid, E.

2017-01-01

The paper presents comparison analysis of two approaches in defining leg trajectories for biped locomotion. The first one operates only with kinematic limitations of leg joints and finds the maximum possible locomotion speed for given limits. The second approach defines leg trajectories from the dynamic stability point of view and utilizes ZMP criteria. We show that two methods give different trajectories and demonstrate that trajectories based on pure dynamic optimization cannot be realized due to joint limits. Kinematic optimization provides unstable solution which can be balanced by upper body movement.

Justice as a Dynamic Construct: Effects of Individual Trajectories on Distal Work Outcomes

ERIC Educational Resources Information Center

Hausknecht, John P.; Sturman, Michael C.; Roberson, Quinetta M.

2011-01-01

Despite an amassing organizational justice literature, few studies have directly addressed the temporal patterning of justice judgments and the effects that changes in these perceptions have on important work outcomes. Drawing from Gestalt characteristics theory (Ariely & Carmon, 2000, 2003), we examine the concept of justice trajectories…

Switching Dynamics Between Two Movement Patterns Varies According to Time Interval

NASA Astrophysics Data System (ADS)

Hirakawa, Takehito; Suzuki, Hiroo; Okumura, Motoki; Gohara, Kazutoshi; Yamamoto, Yuji

This study investigated the regularity that characterizes the behavior of dissipative dynamical systems excited by external temporal inputs for pointing movements. Right-handed healthy male participants were asked to continuously point their right index finger at two light-emitting diodes (LEDs) located in the oblique left and right directions in front of them. These movements were performed under two conditions: one in which the direction was repeated and one in which the directions were switched on a stochastic basis. These conditions consisted of 12 tempos (30, 36, 42, 48, 51, 54, 57, 60, 63, 66, 69, and 72 beats per minute). Data from the conditions under which the input pattern was repeated revealed two different trajectories in hyper-cylindrical state space ℳ, whereas the conditions under which the inputs were switched induced transitions between the two trajectories, which were considered to be excited attractors. The transitions between the two excited attractors were characterized by a self-similar structure. Moreover, the correlation dimensions increased as the tempos increased. These results suggest a relationship of D ∝ 1/T (T is the switching-time length; i.e. the condition) between temporal input and pointing behavior and that continuous pointing movements are regular rather than random noise.

The dynamic representation of gravity is suspended when the idiotropic vector is misaligned with gravity.

PubMed

De Sá Teixeira, Nuno Alexandre; Hecht, Heiko

2014-01-01

When people are asked to indicate the vanishing location of a moving target, errors in the direction of motion (representational momentum) and in the direction of gravity (representational gravity) are usually found. These errors possess a temporal course wherein the memory for the location of the target drifts downwards with increasing temporal intervals between target's disappearance and participant's responses (representational trajectory). To assess if representational trajectory is a body-referenced or a world-referenced phenomenon. A behavioral localization method was employed with retention times between 0 and 1400 ms systematically imposed after the target's disappearance. The target could move horizontally (rightwards or leftwards) or vertically (upwards or downwards). Body posture was varied in a counterbalanced order between sitting upright and lying on the side (left lateral decubitus position). In the upright task, the memory for target location drifted downwards with time in the direction of gravity. This time course did not emerge for the decubitus task, where idiotropic dominance was found. The dynamic visual representation of gravity is neither purely body-referenced nor world-referenced. It seems to be modulated instead by the relationship between the idiotropic vector and physical gravity.

Multi-state trajectory approach to non-adiabatic dynamics: General formalism and the active state trajectory approximation

NASA Astrophysics Data System (ADS)

Tao, Guohua

2017-07-01

A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schrödinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent to Hamilton dynamics or Heisenberg equation based on a new multistate Meyer-Miller (MM) model. The derived MST formalism incorporates both diabatic and adiabatic representations as limiting cases and reduces to Ehrenfest or Born-Oppenheimer dynamics in the mean-field or the single-state limits, respectively. In the general multistate formalism, nuclear dynamics is represented in terms of a set of individual state-specific trajectories, while in the active state trajectory (AST) approximation, only one single nuclear trajectory on the active state is propagated with its augmented images running on all other states. The AST approximation combines the advantages of consistent nuclear-coupled electronic dynamics in the MM model and the single nuclear trajectory in the trajectory surface hopping (TSH) treatment and therefore may provide a potential alternative to both Ehrenfest and TSH methods. The resulting algorithm features in a consistent description of coupled electronic-nuclear dynamics and excellent numerical stability. The implementation of the MST approach to several benchmark systems involving multiple nonadiabatic transitions and conical intersection shows reasonably good agreement with exact quantum calculations, and the results in both representations are similar in accuracy. The AST treatment also reproduces the exact results reasonably, sometimes even quantitatively well, with a better performance in the adiabatic representation.

Constrained Multi-Level Algorithm for Trajectory Optimization

NASA Astrophysics Data System (ADS)

Adimurthy, V.; Tandon, S. R.; Jessy, Antony; Kumar, C. Ravi

The emphasis on low cost access to space inspired many recent developments in the methodology of trajectory optimization. Ref.1 uses a spectral patching method for optimization, where global orthogonal polynomials are used to describe the dynamical constraints. A two-tier approach of optimization is used in Ref.2 for a missile mid-course trajectory optimization. A hybrid analytical/numerical approach is described in Ref.3, where an initial analytical vacuum solution is taken and gradually atmospheric effects are introduced. Ref.4 emphasizes the fact that the nonlinear constraints which occur in the initial and middle portions of the trajectory behave very nonlinearly with respect the variables making the optimization very difficult to solve in the direct and indirect shooting methods. The problem is further made complex when different phases of the trajectory have different objectives of optimization and also have different path constraints. Such problems can be effectively addressed by multi-level optimization. In the multi-level methods reported so far, optimization is first done in identified sub-level problems, where some coordination variables are kept fixed for global iteration. After all the sub optimizations are completed, higher-level optimization iteration with all the coordination and main variables is done. This is followed by further sub system optimizations with new coordination variables. This process is continued until convergence. In this paper we use a multi-level constrained optimization algorithm which avoids the repeated local sub system optimizations and which also removes the problem of non-linear sensitivity inherent in the single step approaches. Fall-zone constraints, structural load constraints and thermal constraints are considered. In this algorithm, there is only a single multi-level sequence of state and multiplier updates in a framework of an augmented Lagrangian. Han Tapia multiplier updates are used in view of their special role in diagonalised methods, being the only single update with quadratic convergence. For a single level, the diagonalised multiplier method (DMM) is described in Ref.5. The main advantage of the two-level analogue of the DMM approach is that it avoids the inner loop optimizations required in the other methods. The scheme also introduces a gradient change measure to reduce the computational time needed to calculate the gradients. It is demonstrated that the new multi-level scheme leads to a robust procedure to handle the sensitivity of the constraints, and the multiple objectives of different trajectory phases. Ref. 1. Fahroo, F and Ross, M., " A Spectral Patching Method for Direct Trajectory Optimization" The Journal of the Astronautical Sciences, Vol.48, 2000, pp.269-286 Ref. 2. Phililps, C.A. and Drake, J.C., "Trajectory Optimization for a Missile using a Multitier Approach" Journal of Spacecraft and Rockets, Vol.37, 2000, pp.663-669 Ref. 3. Gath, P.F., and Calise, A.J., " Optimization of Launch Vehicle Ascent Trajectories with Path Constraints and Coast Arcs", Journal of Guidance, Control, and Dynamics, Vol. 24, 2001, pp.296-304 Ref. 4. Betts, J.T., " Survey of Numerical Methods for Trajectory Optimization", Journal of Guidance, Control, and Dynamics, Vol.21, 1998, pp. 193-207 Ref. 5. Adimurthy, V., " Launch Vehicle Trajectory Optimization", Acta Astronautica, Vol.15, 1987, pp.845-850.

TH-EF-BRB-02: Feasibility of Optimization for Dynamic Trajectory Radiotherapy

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

Fix, MK; Frei, D; Volken, W

2016-06-15

Purpose: Over the last years, volumetric modulated arc therapy (VMAT) has been widely introduced into clinical routine using a coplanar delivery technique. However, VMAT might be improved by including dynamic couch and collimator rotations, leading to dynamic trajectory radiotherapy (DTRT). In this work the feasibility and the potential benefit of DTRT was investigated. Methods: A general framework for the optimization was developed using the Eclipse Scripting Research Application Programming Interface (ESRAPI). Based on contoured target and organs at risk (OARs), the structures are extracted using the ESRAPI. Sampling potential beam directions, regularly distributed on a sphere using a Fibanocci-lattice, themore » fractional volume-overlap of each OAR and the target is determined and used to establish dynamic gantry-couch movements. Then, for each gantry-couch track the most suitable collimator angle is determined for each control point by optimizing the area between the MLC leaves and the target contour. The resulting dynamic trajectories are used as input to perform the optimization using a research version of the VMAT optimization algorithm and the ESRAPI. The feasibility of this procedure was tested for a clinically motivated head and neck case. Resulting dose distributions for the VMAT plan and for the dynamic trajectory treatment plan were compared based on DVH-parameters. Results: While the DVH for the target is virtually preserved, improvements in maximum dose for the DTRT plan were achieved for all OARs except for the inner-ear, where maximum dose remains the same. The major improvements in maximum dose were 6.5% of the prescribed dose (66 Gy) for the parotid and 5.5% for the myelon and the eye. Conclusion: The result of this work suggests that DTRT has a great potential to reduce dose to OARs with similar target coverage when compared to conventional VMAT treatment plans. This work was supported by Varian Medical Systems. This work was supported by Varian Medical Systems.« less

Numerical Flight Mechanics Analysis Of The SHEFEX I Ascent And Re-Entry Phases

NASA Astrophysics Data System (ADS)

Bartolome Calvo, Javier; Eggers, Thino

2011-08-01

The SHarp Edge Flight EXperiment (SHEFEX) I provides a huge amount of scientific data to validate numerical tools in hypersonic flows. These data allow the direct comparison of flight measurements with the current numerical tools available at DLR. Therefore, this paper is devoted to apply a recently developed direct coupling between aerodynamics and flight dynamics to the SHEFEX I flight. In a first step, mission analyses are carried out using the trajectory optimization program REENT 6D coupled to missile DATCOM. In a second step, the direct coupling between the trajectory program and the DLR TAU code, in which the unsteady Euler equations including rigid body motion are solved, is applied to analyze some interesting parts of ascent and re-entry phases of the flight experiment. The agreement of the numerical predictions with the obtained flight data is satisfactory assuming a variable fin deflection angle.

Dose calculation of dynamic trajectory radiotherapy using Monte Carlo.

PubMed

Manser, P; Frauchiger, D; Frei, D; Volken, W; Terribilini, D; Fix, M K

2018-04-06

Using volumetric modulated arc therapy (VMAT) delivery technique gantry position, multi-leaf collimator (MLC) as well as dose rate change dynamically during the application. However, additional components can be dynamically altered throughout the dose delivery such as the collimator or the couch. Thus, the degrees of freedom increase allowing almost arbitrary dynamic trajectories for the beam. While the dose delivery of such dynamic trajectories for linear accelerators is technically possible, there is currently no dose calculation and validation tool available. Thus, the aim of this work is to develop a dose calculation and verification tool for dynamic trajectories using Monte Carlo (MC) methods. The dose calculation for dynamic trajectories is implemented in the previously developed Swiss Monte Carlo Plan (SMCP). SMCP interfaces the treatment planning system Eclipse with a MC dose calculation algorithm and is already able to handle dynamic MLC and gantry rotations. Hence, the additional dynamic components, namely the collimator and the couch, are described similarly to the dynamic MLC by defining data pairs of positions of the dynamic component and the corresponding MU-fractions. For validation purposes, measurements are performed with the Delta4 phantom and film measurements using the developer mode on a TrueBeam linear accelerator. These measured dose distributions are then compared with the corresponding calculations using SMCP. First, simple academic cases applying one-dimensional movements are investigated and second, more complex dynamic trajectories with several simultaneously moving components are compared considering academic cases as well as a clinically motivated prostate case. The dose calculation for dynamic trajectories is successfully implemented into SMCP. The comparisons between the measured and calculated dose distributions for the simple as well as for the more complex situations show an agreement which is generally within 3% of the maximum dose or 3mm. The required computation time for the dose calculation remains the same when the additional dynamic moving components are included. The results obtained for the dose comparisons for simple and complex situations suggest that the extended SMCP is an accurate dose calculation and efficient verification tool for dynamic trajectory radiotherapy. This work was supported by Varian Medical Systems. Copyright © 2018. Published by Elsevier GmbH.

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

Khan, S; Chin, E; Xing, L

Purpose: The integration of couch motion during arc delivery is necessitated to enable irradiation trajectories such as coronal arcs, and to enhance the geometrical sampling for dynamic deliveries to the highest extent. To enable such capability, a platform of Trajectory Modulated Arc Therapy (TMAT) is developed in conjunction with standardized noncollisional dynamic path-set for irradiation of intracranial lesions. Methods: A generalized path-set was constructed through the combination of sagittal arcs (45 degrees from the CAX), axial arcs, and coronal arcs produced through modulation of the dynamic rotation of couch. The standardized path was implemented in a contiguous manner enabling themore » formation of fully automated sub-trajectories to provide maximal geometrical convergence with minimal number of arcs. Progressive sampling technique is used for direct aperture optimization of the MLCs and the selection of couch positions across the control points. Dosimetry of the resulting plans was assessed relative to clinically delivered plans. Using the TrueBeam Developer Mode, plan deliverability was tested. Results: Treatment planning of TMAT sub-trajectories for central, anterior and posterior tumor sites with volumes ranging from 4.75cc to 107cc demonstrated radically reduced doses to the critical OARs when compared to the clinically treated VMAT. Specifically, percentage reduction in mean dose for critical organs such as brainstem, cochlea, and optic nerve are found to be as low as 74±15%, 50±26% and 74±30% respectively as compared to VMAT. Conformity Index, defined as the ratio of tumor volume (VPTV) and 100% dose volume (V(D100%)), was reduced up to 12% while the Gradient Index, defined as V(D100%)/V(D50%), was concurrently improved by up to 14%. Conclusion: An automated standardized trajectory with dynamically modulated couch-gantry arcs has been developed for intracranial radiotherapy. Through the incorporation of coronal arcs, it is demonstrated that significantly reduced OAR doses can be achieved relative to clinically treated patient plans via VMAT. Research Grant Funding Support by Varian Medical Systems.« less

Quantum trajectory phase transitions in the micromaser.

PubMed

Garrahan, Juan P; Armour, Andrew D; Lesanovsky, Igor

2011-08-01

We study the dynamics of the single-atom maser, or micromaser, by means of the recently introduced method of thermodynamics of quantum jump trajectories. We find that the dynamics of the micromaser displays multiple space-time phase transitions, i.e., phase transitions in ensembles of quantum jump trajectories. This rich dynamical phase structure becomes apparent when trajectories are classified by dynamical observables that quantify dynamical activity, such as the number of atoms that have changed state while traversing the cavity. The space-time transitions can be either first order or continuous, and are controlled not just by standard parameters of the micromaser but also by nonequilibrium "counting" fields. We discuss how the dynamical phase behavior relates to the better known stationary-state properties of the micromaser.

Implied dynamics biases the visual perception of velocity.

PubMed

La Scaleia, Barbara; Zago, Myrka; Moscatelli, Alessandro; Lacquaniti, Francesco; Viviani, Paolo

2014-01-01

We expand the anecdotic report by Johansson that back-and-forth linear harmonic motions appear uniform. Six experiments explore the role of shape and spatial orientation of the trajectory of a point-light target in the perceptual judgment of uniform motion. In Experiment 1, the target oscillated back-and-forth along a circular arc around an invisible pivot. The imaginary segment from the pivot to the midpoint of the trajectory could be oriented vertically downward (consistent with an upright pendulum), horizontally leftward, or vertically upward (upside-down). In Experiments 2 to 5, the target moved uni-directionally. The effect of suppressing the alternation of movement directions was tested with curvilinear (Experiment 2 and 3) or rectilinear (Experiment 4 and 5) paths. Experiment 6 replicated the upright condition of Experiment 1, but participants were asked to hold the gaze on a fixation point. When some features of the trajectory evoked the motion of either a simple pendulum or a mass-spring system, observers identified as uniform the kinematic profiles close to harmonic motion. The bias towards harmonic motion was most consistent in the upright orientation of Experiment 1 and 6. The bias disappeared when the stimuli were incompatible with both pendulum and mass-spring models (Experiments 3 to 5). The results are compatible with the hypothesis that the perception of dynamic stimuli is biased by the laws of motion obeyed by natural events, so that only natural motions appear uniform.

A biologically inspired neural net for trajectory formation and obstacle avoidance.

PubMed

Glasius, R; Komoda, A; Gielen, S C

1996-06-01

In this paper we present a biologically inspired two-layered neural network for trajectory formation and obstacle avoidance. The two topographically ordered neural maps consist of analog neurons having continuous dynamics. The first layer, the sensory map, receives sensory information and builds up an activity pattern which contains the optimal solution (i.e. shortest path without collisions) for any given set of current position, target positions and obstacle positions. Targets and obstacles are allowed to move, in which case the activity pattern in the sensory map will change accordingly. The time evolution of the neural activity in the second layer, the motor map, results in a moving cluster of activity, which can be interpreted as a population vector. Through the feedforward connections between the two layers, input of the sensory map directs the movement of the cluster along the optimal path from the current position of the cluster to the target position. The smooth trajectory is the result of the intrinsic dynamics of the network only. No supervisor is required. The output of the motor map can be used for direct control of an autonomous system in a cluttered environment or for control of the actuators of a biological limb or robot manipulator. The system is able to reach a target even in the presence of an external perturbation. Computer simulations of a point robot and a multi-joint manipulator illustrate the theory.

Sensitivity Analysis and Mitigation with Applications to Ballistic and Low-thrust Trajectory Design

NASA Astrophysics Data System (ADS)

Alizadeh, Iman

The ever increasing desire to expand space mission capabilities within the limited budgets of space industries requires new approaches to the old problem of spacecraft trajectory design. For example, recent initiatives for space exploration involve developing new tools to design low-cost, fail-safe trajectories to visit several potential destinations beyond our celestial neighborhood such as Jupiter's moons, asteroids, etc. Designing and navigating spacecraft trajectories to reach these destinations safely are complex and challenging. In particular, fundamental questions of orbital stability imposed by planetary protection requirements are not easily taken into account by standard optimal control schemes. The event of temporary engine loss or an unexpected missed thrust can indeed quickly lead to impact with planetary bodies or other unrecoverable trajectories. While electric propulsion technology provides superior efficiency compared to chemical engines, the very low-control authority and engine performance degradation can impose higher risk to the mission in strongly perturbed orbital environments. The risk is due to the complex gravitational field and its associated chaotic dynamics which causes large navigation dispersions in a short time if left un-controlled. Moreover, in these situations it can be outside the low-thrust propulsion system capability to correct the spacecraft trajectory in a reasonable time frame. These concerns can lead to complete or partial mission failure or even an infeasible mission concept at the early design stage. The goal of this research is to assess and increase orbital stability of ballistic and low-thrust transfer trajectories in multi-body systems. In particular, novel techniques are presented to characterize sensitivity and improve recovery characteristics of ballistic and low-thrust trajectories in unstable orbital environments. The techniques developed are based on perturbation analysis around ballistic trajectories to determine analytically the maximum divergence directions and also optimal control theory with nonstandard cost functions along with inverse dynamics applied to low-thrust trajectories. Several mission scenarios are shown to demonstrate the applicability of the techniques in the Earth-Moon and the Jupiter-Europa system. In addition, the results provide fundamental insight into design, stability analysis and guidance, navigation and control of low-thrust trajectories to meet challenging mission requirements in support of NASA's vision for space exploration.

Chaotic scattering in an open vase-shaped cavity: Topological, numerical, and experimental results

NASA Astrophysics Data System (ADS)

Novick, Jaison Allen

We present a study of trajectories in a two-dimensional, open, vase-shaped cavity in the absence of forces The classical trajectories freely propagate between elastic collisions. Bound trajectories, regular scattering trajectories, and chaotic scattering trajectories are present in the vase. Most importantly, we find that classical trajectories passing through the vase's mouth escape without return. In our simulations, we propagate bursts of trajectories from point sources located along the vase walls. We record the time for escaping trajectories to pass through the vase's neck. Constructing a plot of escape time versus the initial launch angle for the chaotic trajectories reveals a vastly complicated recursive structure or a fractal. This fractal structure can be understood by a suitable coordinate transform. Reducing the dynamics to two dimensions reveals that the chaotic dynamics are organized by a homoclinic tangle, which is formed by the union of infinitely long, intersecting stable and unstable manifolds. This study is broken down into three major components. We first present a topological theory that extracts the essential topological information from a finite subset of the tangle and encodes this information in a set of symbolic dynamical equations. These equations can be used to predict a topologically forced minimal subset of the recursive structure seen in numerically computed escape time plots. We present three applications of the theory and compare these predictions to our simulations. The second component is a presentation of an experiment in which the vase was constructed from Teflon walls using an ultrasound transducer as a point source. We compare the escaping signal to a classical simulation and find agreement between the two. Finally, we present an approximate solution to the time independent Schrodinger Equation for escaping waves. We choose a set of points at which to evaluate the wave function and interpolate trajectories connecting the source point to each "detector point". We then construct the wave function directly from these classical trajectories using the two-dimensional WKB approximation. The wave function is Fourier Transformed using a Fast Fourier Transform algorithm resulting in a spectrum in which each peak corresponds to an interpolated trajectory. Our predictions are based on an imagined experiment that uses microwave propagation within an electromagnetic waveguide. Such an experiment exploits the fact that under suitable conditions both Maxwell's Equations and the Schrodinger Equation can be reduced to the Helmholtz Equation. Therefore, our predictions, while compared to the electromagnetic experiment, contain information about the quantum system. Identifying peaks in the transmission spectrum with chaotic trajectories will allow for an additional experimental verification of the intermediate recursive structure. Finally, we summarize our results and discuss possible extensions of this project.

Experimental Evidence for a Structural-Dynamical Transition in Trajectory Space.

PubMed

Pinchaipat, Rattachai; Campo, Matteo; Turci, Francesco; Hallett, James E; Speck, Thomas; Royall, C Patrick

2017-07-14

Among the key insights into the glass transition has been the identification of a nonequilibrium phase transition in trajectory space which reveals phase coexistence between the normal supercooled liquid (active phase) and a glassy state (inactive phase). Here, we present evidence that such a transition occurs in experiments. In colloidal hard spheres, we find a non-Gaussian distribution of trajectories leaning towards those rich in locally favored structures (LFSs), associated with the emergence of slow dynamics. This we interpret as evidence for a nonequilibrium transition to an inactive LFS-rich phase. Reweighting trajectories reveals a first-order phase transition in trajectory space between a normal liquid and a LFS-rich phase. We also find evidence for a purely dynamical transition in trajectory space.

Statistical analysis of particle trajectories in living cells

NASA Astrophysics Data System (ADS)

Briane, Vincent; Kervrann, Charles; Vimond, Myriam

2018-06-01

Recent advances in molecular biology and fluorescence microscopy imaging have made possible the inference of the dynamics of molecules in living cells. Such inference allows us to understand and determine the organization and function of the cell. The trajectories of particles (e.g., biomolecules) in living cells, computed with the help of object tracking methods, can be modeled with diffusion processes. Three types of diffusion are considered: (i) free diffusion, (ii) subdiffusion, and (iii) superdiffusion. The mean-square displacement (MSD) is generally used to discriminate the three types of particle dynamics. We propose here a nonparametric three-decision test as an alternative to the MSD method. The rejection of the null hypothesis, i.e., free diffusion, is accompanied by claims of the direction of the alternative (subdiffusion or superdiffusion). We study the asymptotic behavior of the test statistic under the null hypothesis and under parametric alternatives which are currently considered in the biophysics literature. In addition, we adapt the multiple-testing procedure of Benjamini and Hochberg to fit with the three-decision-test setting, in order to apply the test procedure to a collection of independent trajectories. The performance of our procedure is much better than the MSD method as confirmed by Monte Carlo experiments. The method is demonstrated on real data sets corresponding to protein dynamics observed in fluorescence microscopy.

Analysis of entry accelerometer data: A case study of Mars Pathfinder

NASA Astrophysics Data System (ADS)

Withers, Paul; Towner, M. C.; Hathi, B.; Zarnecki, J. C.

2003-08-01

Accelerometers are regularly flown on atmosphere-entering spacecraft. Using their measurements, the spacecraft trajectory and the vertical structure of density, pressure, and temperature in the atmosphere through which it descends can be calculated. We review the general procedures for trajectory and atmospheric structure reconstruction and outline them here in detail. We discuss which physical properties are important in atmospheric entry, instead of working exclusively with the dimensionless numbers of fluid dynamics. Integration of the equations of motion governing the spacecraft trajectory is carried out in a novel and general formulation. This does not require an axisymmetric gravitational field or many of the other assumptions that are present in the literature. We discuss four techniques - head-on, drag-only, acceleration ratios, and gyroscopes - for constraining spacecraft attitude, which is the critical issue in the trajectory reconstruction. The head-on technique uses an approximate magnitude and direction for the aerodynamic acceleration, whereas the drag-only technique uses the correct magnitude and an approximate direction. The acceleration ratios technique uses the correct magnitude and an indirect way of finding the correct direction and the gyroscopes technique uses the correct magnitude and a direct way of finding the correct direction. The head-on and drag-only techniques are easy to implement and require little additional information. The acceleration ratios technique requires extensive and expensive aerodynamic modelling. The gyroscopes technique requires additional onboard instrumentation. The effects of errors are briefly addressed. Our implementations of these trajectory reconstruction procedures have been verified on the Mars Pathfinder dataset. We find inconsistencies within the published work of the Pathfinder science team, and in the PDS archive itself, relating to the entry state of the spacecraft. Our atmospheric structure reconstruction, which uses only a simple aerodynamic database, is consistent with the PDS archive to about 4%. Surprisingly accurate profiles of atmospheric temperatures can be derived with no information about the spacecraft aerodynamics. Using no aerodynamic information whatsoever about Pathfinder, our profile of atmospheric temperature is still consistent with the PDS archive to about 8%. As a service to the community, we have placed simplified versions of our trajectory and atmospheric structure computer programmes online for public use.

Dynamics of vortices followed by the collapse of ring dark solitons in a two-component Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Wang, Lin-Xue; Dai, Chao-Qing; Wen, Lin; Liu, Tao; Jiang, Hai-Feng; Saito, Hiroki; Zhang, Shou-Gang; Zhang, Xiao-Fei

2018-06-01

We explore the effects of system parameters on the dynamics of ring dark solitons (RDSs) and vortices followed by the collapse of RDSs in a two-component Bose-Einstein condensate (BEC). The system exhibits complicated dynamical behaviors, which are quite different from those in a scalar BEC. For two shallow RDSs with equal initial depths, the dynamical trajectories of generated vortex dipoles are similar to those in a scalar BEC, but the time for vortex dipoles to perform a periodic motion is increased. In particular, there exists a critical depth, above which vortex dipoles first move along the vertical direction and then preform complicated dynamics, including their rearrangement and recombination. Finally, we consider the case of unequal initial depths and find that the number of created vortices is determined by the depth of the shallow RDS, while their initial moving direction is determined by the deeper one.

Justice as a dynamic construct: effects of individual trajectories on distal work outcomes.

PubMed

Hausknecht, John P; Sturman, Michael C; Roberson, Quinetta M

2011-07-01

Despite an amassing organizational justice literature, few studies have directly addressed the temporal patterning of justice judgments and the effects that changes in these perceptions have on important work outcomes. Drawing from Gestalt characteristics theory (Ariely & Carmon, 2000, 2003), we examine the concept of justice trajectories (i.e., levels and trends of individual fairness perceptions over time) and offer empirical evidence to highlight the value of considering fairness within a dynamic context. Participants included 523 working adults who completed surveys about their work experiences on 4 occasions over the course of 1 year. Results indicate that justice trends explained additional variance in distal work outcomes (job satisfaction, organizational commitment, and turnover intentions) after controlling for end-state levels of justice, demonstrating the cumulative effects of justice over time. Findings also reveal that change in procedural justice perceptions affected distal work outcomes more strongly than any other justice dimension. Implications for theory and future investigations of justice as a dynamic construct are discussed.

Comparative dynamic analysis of the full Grossman model.

PubMed

Ried, W

1998-08-01

The paper applies the method of comparative dynamic analysis to the full Grossman model. For a particular class of solutions, it derives the equations implicitly defining the complete trajectories of the endogenous variables. Relying on the concept of Frisch decision functions, the impact of any parametric change on an endogenous variable can be decomposed into a direct and an indirect effect. The focus of the paper is on marginal changes in the rate of health capital depreciation. It also analyses the impact of either initial financial wealth or the initial stock of health capital. While the direction of most effects remains ambiguous in the full model, the assumption of a zero consumption benefit of health is sufficient to obtain a definite for any direct or indirect effect.

Chaotic motion of comets in near-parabolic orbit: Mapping aproaches

NASA Astrophysics Data System (ADS)

Liu, Jie; Sun, Yi-Sui

1994-09-01

There exist many comets with near-parabolic orbits in the solar system. Among various theories proposed to explain their origin, the Oort cloud hypothesis seems to be the most reasonable. The theory assumes that there is a cometary cloud at a distance 103 to 107 from the sun and that perturbing forces from planets or stars make orbits of some of these comets become the near-parabolic type. Concerning the evolution of these orbits under planetary perturbations, we can raise the question: Will they stay in the solar system forever or will they escape from it? This is an attractive dynamical problem. If we go ahead by directly solving the dynamical differential equations, we may encounter the difficulty of long-time computation. For the orbits of these comets are near-parabolic and their periods are too long to study on their long-term evolution. With mapping approaches the difficulty will be overcome. In another aspect, the study of this model has special meaning for chaotic dynamics. We know that in the neighborhood of any separatrix i.e. the trajectory with zero frequency of the uperturbed motion of a Hamiltonian system, some chaotic motions have to be expected. Actually, the simplest example of separatrix is the parabolic trajectory of the two-body problem which separates the bounded and unbounded motion. From this point of view, the dynamical study of near-parabolic motion is very important. Petrosky's elegant but more abstract deduction gives a Kepler mapping which describes the dynamics of the cometary motion. In this paper we derive a similar mapping directly and discuss its dynamical characters.

Dynamic finite element simulation of dental prostheses during chewing using muscle equivalent force and trajectory approaches.

PubMed

Razaghi, Reza; Biglari, Hasan; Karimi, Alireza

2017-05-01

The long-term application of dental prostheses inside the bone has a narrow relation to its biomechanical performance. Chewing is the most complicated function of a dental implant as it implements different forces to the implant at various directions. Therefore, a suitable holistic modelling of the jaw bone, implant, food, muscles, and their forces would be deemed significant to figure out the durability as well as functionality of a dental implant while chewing. So far, two approaches have been proposed to employ the muscle forces into the Finite Element (FE) models, i.e. Muscle Equivalent Force (MEF) and trajectory. This study aimed at propounding a new three-dimensional dynamic FE model based on two muscle forces modelling approaches in order to investigate the stresses and deformations in the dental prosthesis as well as maxillary bone during the time of chewing a cornflakes bio. The results revealed that both contact and the maximum von Mises stress in the implant and bones for trajectory approach considerably exceed those of the MEF. The maximum stresses, moreover, are located around the neck of implant which should be both clinically and structurally strong enough to functionally maintain the bone-implant interface. In addition, a higher displacement due to compressive load is observed for the implant head in trajectory approach. The results suggest the benefits provided by trajectory approach since MEF approach would significantly underestimate the stresses and deformations in both the dental prosthesis and bones.

Physical parameter estimation from porcine ex vivo vocal fold dynamics in an inverse problem framework.

PubMed

Gómez, Pablo; Schützenberger, Anne; Kniesburges, Stefan; Bohr, Christopher; Döllinger, Michael

2018-06-01

This study presents a framework for a direct comparison of experimental vocal fold dynamics data to a numerical two-mass-model (2MM) by solving the corresponding inverse problem of which parameters lead to similar model behavior. The introduced 2MM features improvements such as a variable stiffness and a modified collision force. A set of physiologically sensible degrees of freedom is presented, and three optimization algorithms are compared on synthetic vocal fold trajectories. Finally, a total of 288 high-speed video recordings of six excised porcine larynges were optimized to validate the proposed framework. Particular focus lay on the subglottal pressure, as the experimental subglottal pressure is directly comparable to the model subglottal pressure. Fundamental frequency, amplitude and objective function values were also investigated. The employed 2MM is able to replicate the behavior of the porcine vocal folds very well. The model trajectories' fundamental frequency matches the one of the experimental trajectories in [Formula: see text] of the recordings. The relative error of the model trajectory amplitudes is on average [Formula: see text]. The experiments feature a mean subglottal pressure of 10.16 (SD [Formula: see text]) [Formula: see text]; in the model, it was on average 7.61 (SD [Formula: see text]) [Formula: see text]. A tendency of the model to underestimate the subglottal pressure is found, but the model is capable of inferring trends in the subglottal pressure. The average absolute error between the subglottal pressure in the model and the experiment is 2.90 (SD [Formula: see text]) [Formula: see text] or [Formula: see text]. A detailed analysis of the factors affecting the accuracy in matching the subglottal pressure is presented.

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.

Preserving correlations between trajectories for efficient path sampling

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

Gingrich, Todd R.; Geissler, Phillip L.; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2015-06-21

Importance sampling of trajectories has proved a uniquely successful strategy for exploring rare dynamical behaviors of complex systems in an unbiased way. Carrying out this sampling, however, requires an ability to propose changes to dynamical pathways that are substantial, yet sufficiently modest to obtain reasonable acceptance rates. Satisfying this requirement becomes very challenging in the case of long trajectories, due to the characteristic divergences of chaotic dynamics. Here, we examine schemes for addressing this problem, which engineer correlation between a trial trajectory and its reference path, for instance using artificial forces. Our analysis is facilitated by a modern perspective onmore » Markov chain Monte Carlo sampling, inspired by non-equilibrium statistical mechanics, which clarifies the types of sampling strategies that can scale to long trajectories. Viewed in this light, the most promising such strategy guides a trial trajectory by manipulating the sequence of random numbers that advance its stochastic time evolution, as done in a handful of existing methods. In cases where this “noise guidance” synchronizes trajectories effectively, as the Glauber dynamics of a two-dimensional Ising model, we show that efficient path sampling can be achieved for even very long trajectories.« less

Spatiotemporal Interpolation Methods for Solar Event Trajectories

NASA Astrophysics Data System (ADS)

Filali Boubrahimi, Soukaina; Aydin, Berkay; Schuh, Michael A.; Kempton, Dustin; Angryk, Rafal A.; Ma, Ruizhe

2018-05-01

This paper introduces four spatiotemporal interpolation methods that enrich complex, evolving region trajectories that are reported from a variety of ground-based and space-based solar observatories every day. Our interpolation module takes an existing solar event trajectory as its input and generates an enriched trajectory with any number of additional time–geometry pairs created by the most appropriate method. To this end, we designed four different interpolation techniques: MBR-Interpolation (Minimum Bounding Rectangle Interpolation), CP-Interpolation (Complex Polygon Interpolation), FI-Interpolation (Filament Polygon Interpolation), and Areal-Interpolation, which are presented here in detail. These techniques leverage k-means clustering, centroid shape signature representation, dynamic time warping, linear interpolation, and shape buffering to generate the additional polygons of an enriched trajectory. Using ground-truth objects, interpolation effectiveness is evaluated through a variety of measures based on several important characteristics that include spatial distance, area overlap, and shape (boundary) similarity. To our knowledge, this is the first research effort of this kind that attempts to address the broad problem of spatiotemporal interpolation of solar event trajectories. We conclude with a brief outline of future research directions and opportunities for related work in this area.

Molecular dynamics study of the conformational properties of cyclohexadecane

NASA Astrophysics Data System (ADS)

Zhang, Renshi; Mattice, Wayne L.

1993-06-01

Molecular dynamics has been used for the first time for the study of the conformational properties of cyclohexadecane, c-C16H32. By analyzing a long molecular dynamics trajectory (14.5 ns) at 450 K, equilibrium statistics such as the relative populations of different isomeric conformers and the probability ratios, p(gt)/p(tt), p(gg)/p(tt), and p(gg)/p(gtg), of different conformational segments, have been studied. The dynamic properties including the transition modes of gauche migration and gauche-pair creation, which have been reported before in n-alkanes, and the auto- and cross-correlations of the bond dihedral angles, have also been obtained. It was possible to make direct comparisons on some of the statistics with theory and experiment. Most of the results extracted from the molecular dynamics trajectory lie in between previously reported experimental and theoretical values. Many previously predicted conformers have been confirmed by our simulations. The results of the population probability of the most populated conformer seems to suggest that an earlier discrepancy between the theoretical works and an experimental work originates from insufficient samplings in earlier theoretical works, rather than from their inaccurate force field.

Using directed information for influence discovery in interconnected dynamical systems

NASA Astrophysics Data System (ADS)

Rao, Arvind; Hero, Alfred O.; States, David J.; Engel, James Douglas

2008-08-01

Structure discovery in non-linear dynamical systems is an important and challenging problem that arises in various applications such as computational neuroscience, econometrics, and biological network discovery. Each of these systems have multiple interacting variables and the key problem is the inference of the underlying structure of the systems (which variables are connected to which others) based on the output observations (such as multiple time trajectories of the variables). Since such applications demand the inference of directed relationships among variables in these non-linear systems, current methods that have a linear assumption on structure or yield undirected variable dependencies are insufficient. Hence, in this work, we present a methodology for structure discovery using an information-theoretic metric called directed time information (DTI). Using both synthetic dynamical systems as well as true biological datasets (kidney development and T-cell data), we demonstrate the utility of DTI in such problems.

Dynamical stability of slip-stacking particles

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

Eldred, Jeffrey; Zwaska, Robert

2014-09-01

We study the stability of particles in slip-stacking configuration, used to nearly double proton beam intensity at Fermilab. We introduce universal area factors to calculate the available phase space area for any set of beam parameters without individual simulation. We find perturbative solutions for stable particle trajectories. We establish Booster beam quality requirements to achieve 97% slip-stacking efficiency. We show that slip-stacking dynamics directly correspond to the driven pendulum and to the system of two standing-wave traps moving with respect to each other.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

NASA Astrophysics Data System (ADS)

Lourderaj, Upakarasamy; Sun, Rui; Kohale, Swapnil C.; Barnes, George L.; de Jong, Wibe A.; Windus, Theresa L.; Hase, William L.

2014-03-01

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling since the two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface that accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

Derivation of the Boltzmann Equation for Financial Brownian Motion: Direct Observation of the Collective Motion of High-Frequency Traders.

PubMed

Kanazawa, Kiyoshi; Sueshige, Takumi; Takayasu, Hideki; Takayasu, Misako

2018-03-30

A microscopic model is established for financial Brownian motion from the direct observation of the dynamics of high-frequency traders (HFTs) in a foreign exchange market. Furthermore, a theoretical framework parallel to molecular kinetic theory is developed for the systematic description of the financial market from microscopic dynamics of HFTs. We report first on a microscopic empirical law of traders' trend-following behavior by tracking the trajectories of all individuals, which quantifies the collective motion of HFTs but has not been captured in conventional order-book models. We next introduce the corresponding microscopic model of HFTs and present its theoretical solution paralleling molecular kinetic theory: Boltzmann-like and Langevin-like equations are derived from the microscopic dynamics via the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy. Our model is the first microscopic model that has been directly validated through data analysis of the microscopic dynamics, exhibiting quantitative agreements with mesoscopic and macroscopic empirical results.

Derivation of the Boltzmann Equation for Financial Brownian Motion: Direct Observation of the Collective Motion of High-Frequency Traders

NASA Astrophysics Data System (ADS)

Kanazawa, Kiyoshi; Sueshige, Takumi; Takayasu, Hideki; Takayasu, Misako

2018-03-01

A microscopic model is established for financial Brownian motion from the direct observation of the dynamics of high-frequency traders (HFTs) in a foreign exchange market. Furthermore, a theoretical framework parallel to molecular kinetic theory is developed for the systematic description of the financial market from microscopic dynamics of HFTs. We report first on a microscopic empirical law of traders' trend-following behavior by tracking the trajectories of all individuals, which quantifies the collective motion of HFTs but has not been captured in conventional order-book models. We next introduce the corresponding microscopic model of HFTs and present its theoretical solution paralleling molecular kinetic theory: Boltzmann-like and Langevin-like equations are derived from the microscopic dynamics via the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy. Our model is the first microscopic model that has been directly validated through data analysis of the microscopic dynamics, exhibiting quantitative agreements with mesoscopic and macroscopic empirical results.

Rhythm Patterns Interaction - Synchronization Behavior for Human-Robot Joint Action

PubMed Central

Mörtl, Alexander; Lorenz, Tamara; Hirche, Sandra

2014-01-01

Interactive behavior among humans is governed by the dynamics of movement synchronization in a variety of repetitive tasks. This requires the interaction partners to perform for example rhythmic limb swinging or even goal-directed arm movements. Inspired by that essential feature of human interaction, we present a novel concept and design methodology to synthesize goal-directed synchronization behavior for robotic agents in repetitive joint action tasks. The agents’ tasks are described by closed movement trajectories and interpreted as limit cycles, for which instantaneous phase variables are derived based on oscillator theory. Events segmenting the trajectories into multiple primitives are introduced as anchoring points for enhanced synchronization modes. Utilizing both continuous phases and discrete events in a unifying view, we design a continuous dynamical process synchronizing the derived modes. Inverse to the derivation of phases, we also address the generation of goal-directed movements from the behavioral dynamics. The developed concept is implemented to an anthropomorphic robot. For evaluation of the concept an experiment is designed and conducted in which the robot performs a prototypical pick-and-place task jointly with human partners. The effectiveness of the designed behavior is successfully evidenced by objective measures of phase and event synchronization. Feedback gathered from the participants of our exploratory study suggests a subjectively pleasant sense of interaction created by the interactive behavior. The results highlight potential applications of the synchronization concept both in motor coordination among robotic agents and in enhanced social interaction between humanoid agents and humans. PMID:24752212

Role of tumbling in bacterial swarming

NASA Astrophysics Data System (ADS)

Sidortsov, Marina; Morgenstern, Yakov; Be'er, Avraham

2017-08-01

Typical wild-type bacteria swimming in sparse suspensions exhibit a movement pattern called "run and tumble," characterized by straight trajectories (runs) interspersed by shorter, random reorientation (tumbles). This is achieved by rotating their flagella counterclockwise, or clockwise, respectively. The chemotaxis signaling network operates in controlling the frequency of tumbles, enabling navigation toward or away from desired regions in the medium. In contrast, while in dense populations, flagellated bacteria exhibit collective motion and form large dynamic clusters, whirls, and jets, with intricate dynamics that is fundamentally different than trajectories of sparsely swimming cells. Although collectively swarming cells do change direction at the level of the individual cell, often exhibiting reversals, it has been suggested that chemotaxis does not play a role in multicellular colony expansion, but the change in direction stems from clockwise flagellar rotation. In this paper, the effects of cell rotor switching (i.e., the ability to tumble) and chemotaxis on the collective statistics of swarming bacteria are studied experimentally in wild-type Bacillus subtilis and two mutants—one that does not tumble and one that tumbles independently of the chemotaxis system. We show that while several of the parameters examined are similar between the strains, other collective and individual characteristics are significantly different. The results demonstrate that tumbling and/or flagellar directional rotor switching has an important role on the dynamics of swarming, and imply that swarming models of self-propelled rods that do not take tumbling and/or rotor switching into account may be oversimplified.

Quantum dynamics modeled by interacting trajectories

NASA Astrophysics Data System (ADS)

Cruz-Rodríguez, L.; Uranga-Piña, L.; Martínez-Mesa, A.; Meier, C.

2018-03-01

We present quantum dynamical simulations based on the propagation of interacting trajectories where the effect of the quantum potential is mimicked by effective pseudo-particle interactions. The method is applied to several quantum systems, both for bound and scattering problems. For the bound systems, the quantum ground state density and zero point energy are shown to be perfectly obtained by the interacting trajectories. In the case of time-dependent quantum scattering, the Eckart barrier and uphill ramp are considered, with transmission coefficients in very good agreement with standard quantum calculations. Finally, we show that via wave function synthesis along the trajectories, correlation functions and energy spectra can be obtained based on the dynamics of interacting trajectories.

Lane changing trajectory planning and tracking control for intelligent vehicle on curved road.

PubMed

Wang, Lukun; Zhao, Xiaoying; Su, Hao; Tang, Gongyou

2016-01-01

This paper explores lane changing trajectory planning and tracking control for intelligent vehicle on curved road. A novel arcs trajectory is planned for the desired lane changing trajectory. A kinematic controller and a dynamics controller are designed to implement the trajectory tracking control. Firstly, the kinematic model and dynamics model of intelligent vehicle with non-holonomic constraint are established. Secondly, two constraints of lane changing on curved road in practice (LCCP) are proposed. Thirdly, two arcs with same curvature are constructed for the desired lane changing trajectory. According to the geometrical characteristics of arcs trajectory, equations of desired state can be calculated. Finally, the backstepping method is employed to design a kinematic trajectory tracking controller. Then the sliding-mode dynamics controller is designed to ensure that the motion of the intelligent vehicle can follow the desired velocity generated by kinematic controller. The stability of control system is proved by Lyapunov theory. Computer simulation demonstrates that the desired arcs trajectory and state curves with B-spline optimization can meet the requirements of LCCP constraints and the proposed control schemes can make tracking errors to converge uniformly.

Essential dynamics/factor analysis for the interpretation of molecular dynamics trajectories

NASA Astrophysics Data System (ADS)

Kaźmierkiewicz, R.; Czaplewski, C.; Lammek, B.; Ciarkowski, J.

1999-01-01

Subject of this work is the analysis of molecular dynamics (MD) trajectories of neurophysins I (NPI) and II (NPII) and their complexes with the neurophyseal nonapeptide hormones oxytocin (OT) and vasopresssin (VP), respectively, simulated in water. NPs serve in the neurosecretory granules as carrier proteins for the hormones before their release to the blood. The starting data consisted of two pairs of different trajectories for each of the (NPII/VP)2 and (NPI/OT)2 heterotetramers and two more trajectories for the NPII2 and NPI2 homodimers (six trajectories in total). Using essential dynamics which, to our judgement, is equivalent to factor analysis, we found that only about 10 degrees of freedom per trajectory are necessary and sufficient to describe in full the motions relevant for the function of the protein. This is consistent with these motions to explain about 90% of the total variance of the system. These principal degrees of freedom represent slow anharmonic motional modes, clearly pointing at distinguished mobility of the atoms involved in the protein's functionality.

Perception of Animacy from the Motion of a Single Sound Object.

PubMed

Nielsen, Rasmus Høll; Vuust, Peter; Wallentin, Mikkel

2015-02-01

Research in the visual modality has shown that the presence of certain dynamics in the motion of an object has a strong effect on whether or not the entity is perceived as animate. Cues for animacy are, among others, self-propelled motion and direction changes that are seemingly not caused by entities external to, or in direct contact with, the moving object. The present study aimed to extend this research into the auditory domain by determining if similar dynamics could influence the perceived animacy of a sound source. In two experiments, participants were presented with single, synthetically generated 'mosquito' sounds moving along trajectories in space, and asked to rate how certain they were that each sound-emitting entity was alive. At a random point on a linear motion trajectory, the sound source would deviate from its initial path and speed. Results confirm findings from the visual domain that a change in the velocity of motion is positively correlated with perceived animacy, and changes in direction were found to influence animacy judgment as well. This suggests that an ability to facilitate and sustain self-movement is perceived as a living quality not only in the visual domain, but in the auditory domain as well. © 2015 SAGE Publications.

Revisiting and Computing Reaction Coordinates with Directional Milestoning

PubMed Central

Kirmizialtin, Serdal; Elber, Ron

2011-01-01

The method of Directional Milestoning is revisited. We start from an exact and more general expression and state the conditions and validity of the memory-loss approximation. An algorithm to compute a reaction coordinate from Directional Milestoning data is presented. The reaction coordinate is calculated as a set of discrete jumps between Milestones that maximizes the flux between two stable states. As an application we consider a conformational transition in solvated Adenosine. We compare a long molecular dynamic trajectory with Directional Milestoning and discuss the differences between the maximum flux path and minimum energy coordinates. PMID:21500798

Inertial effects in suspension dynamics

NASA Astrophysics Data System (ADS)

Subramanian, Ganesh

2002-04-01

This work analyses the role of small but finite particle inertia on the microstructure of suspensions of heavy particles subjected to an external flow. The magnitude of particle inertia is characterized by the Stokes number (St), defined as the ratio of the inertial relaxation time of a particle to the flow time scale. Fluid inertia is neglected so that the fluid motion satisfies the quasi-steady Stokes equations. The statistics of the particles is governed by a Fokker-Planck equation in position and velocity space. For small St, a multiple scales formalism is developed to solve for the phase-space probability density of a single spherical Brownian particle in a linear flow. Though valid for an arbitrary flow field, the method fails for a spatially varying mass and drag coefficient. In all cases, however, a Chapman-Enskog-like formulation provides a valid multi-scale description of the dynamics both for a single Brownian particle and a suspension of interacting particles. For long times, the leading order solution simplifies to the product of a local Maxwellian in velocity space and a spatial density satisfying the Smoluchowski equation. The higher order corrections capture both short-time momentum relaxations and long-time deviations from the Maxwellian. The inertially corrected Smoluchowski equation includes a non-Fickian term at O( St). The pair problem is solved to O(St) for non-Brownian spherical particles in simple shear flow. In contrast to the zero inertia case, the relative trajectories of two particles are asymmetric. Open trajectories in the plane of shear suffer a downward displacement in the velocity gradient direction. The surface of the reference sphere 'repels' nearby trajectories that spiral out onto a new stable limit cycle in the shearing plane. This limit cycle acts as a local attractor and all in-plane trajectories from an initial offset of O(St½ ) or less approach the limit cycle. The topology of the off-plane trajectories is more complicated because the gradient displacement changes sign away from the plane of shear. The 'neutral' off-plane trajectory with zero net gradient displacement acts to separate trajectories spiralling onto contact from those that go off to infinity. The aforementioned asymmetry leads to a non-Newtonian rheology and self-diffusivities in the gradient and vorticity directions that scale as St2ln St and St2, respectively.

Control Relevant Modeling and Design of Scramjet-Powered Hypersonic Vehicles

NASA Astrophysics Data System (ADS)

Dickeson, Jeffrey James

This report provides an overview of scramjet-powered hypersonic vehicle modeling and control challenges. Such vehicles are characterized by unstable non-minimum phase dynamics with significant coupling and low thrust margins. Recent trends in hypersonic vehicle research are summarized. To illustrate control relevant design issues and tradeoffs, a generic nonlinear 3DOF longitudinal dynamics model capturing aero-elastic-propulsive interactions for wedge-shaped vehicle is used. Limitations of the model are discussed and numerous modifications have been made to address control relevant needs. Two different baseline configurations are examined over a two-stage to orbit ascent trajectory. The report highlights how vehicle level-flight static (trim) and dynamic properties change over the trajectory. Thermal choking constraints are imposed on control system design as a direct consequence of having a finite FER margin. The implication of this state-dependent nonlinear FER margin constraint, the right half plane (RHP) zero, and lightly damped flexible modes, on control system bandwidth (BW) and FPA tracking has been discussed. A control methodology has been proposed that addresses the above dynamics while providing some robustness to modeling uncertainty. Vehicle closure (the ability to fly a trajectory segment subject to constraints) is provided through a proposed vehicle design methodology. The design method attempts to use open loop metrics whenever possible to design the vehicle. The design method is applied to a vehicle/control law closed loop nonlinear simulation for validation. The 3DOF longitudinal modeling results are validated against a newly released NASA 6DOF code.

Dynamic imperfections and optimized feedback design in the Compact Linear Collider main linac

NASA Astrophysics Data System (ADS)

Eliasson, Peder

2008-05-01

The Compact Linear Collider (CLIC) main linac is sensitive to dynamic imperfections such as element jitter, injected beam jitter, and ground motion. These effects cause emittance growth that, in case of ground motion, has to be counteracted by a trajectory feedback system. The feedback system itself will, due to jitter effects and imperfect beam position monitors (BPMs), indirectly cause emittance growth. Fast and accurate simulations of both the direct and indirect effects are desirable, but due to the many elements of the CLIC main linac, simulations may become very time consuming. In this paper, an efficient way of simulating linear (or nearly linear) dynamic effects is described. The method is also shown to facilitate the analytic determination of emittance growth caused by the different dynamic imperfections while using a trajectory feedback system. Emittance growth expressions are derived for quadrupole, accelerating structure, and beam jitter, for ground motion, and for noise in the feedback BPMs. Finally, it is shown how the method can be used to design a feedback system that is optimized for the optics of the machine and the ground motion spectrum of the particular site. This feedback system gives an emittance growth rate that is approximately 10 times lower than that of traditional trajectory feedbacks. The robustness of the optimized feedback system is studied for a number of additional imperfections, e.g., dipole corrector imperfections and faulty knowledge about the machine optics, with promising results.

Does the Acquisition of Spatial Skill Involve a Shift from Algorithm to Memory Retrieval?

ERIC Educational Resources Information Center

Frank, David J.; Macnamara, Brooke N.

2017-01-01

Performance on verbal and mathematical tasks is enhanced when participants shift from using algorithms to retrieving information directly from memory (Siegler, 1988a). However, it is unknown whether a shift to retrieval is involved in dynamic spatial skill acquisition. For example, do athletes mentally extrapolate the trajectory of the ball, or do…

Finite-Time and -Size Scalings in the Evaluation of Large Deviation Functions. Numerical Analysis in Continuous Time

NASA Astrophysics Data System (ADS)

Guevara Hidalgo, Esteban; Nemoto, Takahiro; Lecomte, Vivien

Rare trajectories of stochastic systems are important to understand because of their potential impact. However, their properties are by definition difficult to sample directly. Population dynamics provide a numerical tool allowing their study, by means of simulating a large number of copies of the system, which are subjected to a selection rule that favors the rare trajectories of interest. However, such algorithms are plagued by finite simulation time- and finite population size- effects that can render their use delicate. Using the continuous-time cloning algorithm, we analyze the finite-time and finite-size scalings of estimators of the large deviation functions associated to the distribution of the rare trajectories. We use these scalings in order to propose a numerical approach which allows to extract the infinite-time and infinite-size limit of these estimators.

Real-time control of optimal low-thrust transfer to the Sun-Earth L 1 halo orbit in the bicircular four-body problem

NASA Astrophysics Data System (ADS)

Salmani, Majid; Büskens, Christof

2011-11-01

In this article, after describing a procedure to construct trajectories for a spacecraft in the four-body model, a method to correct the trajectory violations is presented. To construct the trajectories, periodic orbits as the solutions of the three-body problem are used. On the other hand, the bicircular model based on the Sun-Earth rotating frame governs the dynamics of the spacecraft and other bodies. A periodic orbit around the first libration-point L1 is the destination of the mission which is one of the equilibrium points in the Sun-Earth/Moon three-body problem. In the way to reach such a far destination, there are a lot of disturbances such as solar radiation and winds that make the plans untrustworthy. However, the solar radiation pressure is considered in the system dynamics. To prevail over these difficulties, considering the whole transfer problem as an optimal control problem makes the designer to be able to correct the unavoidable violations from the pre-designed trajectory and strategies. The optimal control problem is solved by a direct method, transcribing it into a nonlinear programming problem. This transcription gives an unperturbed optimal trajectory and its sensitivities with respect perturbations. Modeling these perturbations as parameters embedded in a parametric optimal control problem, one can take advantage of the parametric sensitivity analysis of nonlinear programming problem to recalculate the optimal trajectory with a very smaller amount of computation costs. This is obtained by evaluating a first-order Taylor expansion of the perturbed solution in an iterative process which is aimed to achieve an admissible solution. At the end, the numerical results show the applicability of the presented method.

Direct model reference adaptive control of robotic arms

NASA Technical Reports Server (NTRS)

Kaufman, Howard; Swift, David C.; Cummings, Steven T.; Shankey, Jeffrey R.

1993-01-01

The results of controlling A PUMA 560 Robotic Manipulator and the NASA shuttle Remote Manipulator System (RMS) using a Command Generator Tracker (CGT) based Model Reference Adaptive Controller (DMRAC) are presented. Initially, the DMRAC algorithm was run in simulation using a detailed dynamic model of the PUMA 560. The algorithm was tuned on the simulation and then used to control the manipulator using minimum jerk trajectories as the desired reference inputs. The ability to track a trajectory in the presence of load changes was also investigated in the simulation. Satisfactory performance was achieved in both simulation and on the actual robot. The obtained responses showed that the algorithm was robust in the presence of sudden load changes. Because these results indicate that the DMRAC algorithm can indeed be successfully applied to the control of robotic manipulators, additional testing was performed to validate the applicability of DMRAC to simulated dynamics of the shuttle RMS.

Implied Dynamics Biases the Visual Perception of Velocity

PubMed Central

La Scaleia, Barbara; Zago, Myrka; Moscatelli, Alessandro; Lacquaniti, Francesco; Viviani, Paolo

2014-01-01

We expand the anecdotic report by Johansson that back-and-forth linear harmonic motions appear uniform. Six experiments explore the role of shape and spatial orientation of the trajectory of a point-light target in the perceptual judgment of uniform motion. In Experiment 1, the target oscillated back-and-forth along a circular arc around an invisible pivot. The imaginary segment from the pivot to the midpoint of the trajectory could be oriented vertically downward (consistent with an upright pendulum), horizontally leftward, or vertically upward (upside-down). In Experiments 2 to 5, the target moved uni-directionally. The effect of suppressing the alternation of movement directions was tested with curvilinear (Experiment 2 and 3) or rectilinear (Experiment 4 and 5) paths. Experiment 6 replicated the upright condition of Experiment 1, but participants were asked to hold the gaze on a fixation point. When some features of the trajectory evoked the motion of either a simple pendulum or a mass-spring system, observers identified as uniform the kinematic profiles close to harmonic motion. The bias towards harmonic motion was most consistent in the upright orientation of Experiment 1 and 6. The bias disappeared when the stimuli were incompatible with both pendulum and mass-spring models (Experiments 3 to 5). The results are compatible with the hypothesis that the perception of dynamic stimuli is biased by the laws of motion obeyed by natural events, so that only natural motions appear uniform. PMID:24667578

Decomposed direct matrix inversion for fast non-cartesian SENSE reconstructions.

PubMed

Qian, Yongxian; Zhang, Zhenghui; Wang, Yi; Boada, Fernando E

2006-08-01

A new k-space direct matrix inversion (DMI) method is proposed here to accelerate non-Cartesian SENSE reconstructions. In this method a global k-space matrix equation is established on basic MRI principles, and the inverse of the global encoding matrix is found from a set of local matrix equations by taking advantage of the small extension of k-space coil maps. The DMI algorithm's efficiency is achieved by reloading the precalculated global inverse when the coil maps and trajectories remain unchanged, such as in dynamic studies. Phantom and human subject experiments were performed on a 1.5T scanner with a standard four-channel phased-array cardiac coil. Interleaved spiral trajectories were used to collect fully sampled and undersampled 3D raw data. The equivalence of the global k-space matrix equation to its image-space version, was verified via conjugate gradient (CG) iterative algorithms on a 2x undersampled phantom and numerical-model data sets. When applied to the 2x undersampled phantom and human-subject raw data, the decomposed DMI method produced images with small errors (< or = 3.9%) relative to the reference images obtained from the fully-sampled data, at a rate of 2 s per slice (excluding 4 min for precalculating the global inverse at an image size of 256 x 256). The DMI method may be useful for noise evaluations in parallel coil designs, dynamic MRI, and 3D sodium MRI with fixed coils and trajectories. Copyright 2006 Wiley-Liss, Inc.

Diverging Mobility Trajectories: Grandparent Effects on Educational Attainment in One- and Two-Parent Families in the United States.

PubMed

Song, Xi

2016-12-01

In recent years, sociological research investigating grandparent effects in three-generation social mobility has proliferated, mostly focusing on the question of whether grandparents have a direct effect on their grandchildren's social attainment. This study hypothesizes that prior research has overlooked family structure as an important factor that moderates grandparents' direct effects. Capitalizing on a counterfactual causal framework and multigenerational data from the Panel Study of Income Dynamics, this study examines the direct effect of grandparents' years of education on grandchildren's years of educational attainment and heterogeneity in the effects associated with family structure. The results show that for both African Americans and whites, grandparent effects are the strongest for grandchildren who grew up in two-parent families, followed by those in single-parent families with divorced parents. The weakest effects were marked in single-parent families with unmarried parents. These findings suggest that the increasing diversity of family forms has led to diverging social mobility trajectories for families across generations.

Online optimal obstacle avoidance for rotary-wing autonomous unmanned aerial vehicles

NASA Astrophysics Data System (ADS)

Kang, Keeryun

This thesis presents an integrated framework for online obstacle avoidance of rotary-wing unmanned aerial vehicles (UAVs), which can provide UAVs an obstacle field navigation capability in a partially or completely unknown obstacle-rich environment. The framework is composed of a LIDAR interface, a local obstacle grid generation, a receding horizon (RH) trajectory optimizer, a global shortest path search algorithm, and a climb rate limit detection logic. The key feature of the framework is the use of an optimization-based trajectory generation in which the obstacle avoidance problem is formulated as a nonlinear trajectory optimization problem with state and input constraints over the finite range of the sensor. This local trajectory optimization is combined with a global path search algorithm which provides a useful initial guess to the nonlinear optimization solver. Optimization is the natural process of finding the best trajectory that is dynamically feasible, safe within the vehicle's flight envelope, and collision-free at the same time. The optimal trajectory is continuously updated in real time by the numerical optimization solver, Nonlinear Trajectory Generation (NTG), which is a direct solver based on the spline approximation of trajectory for dynamically flat systems. In fact, the overall approach of this thesis to finding the optimal trajectory is similar to the model predictive control (MPC) or the receding horizon control (RHC), except that this thesis followed a two-layer design; thus, the optimal solution works as a guidance command to be followed by the controller of the vehicle. The framework is implemented in a real-time simulation environment, the Georgia Tech UAV Simulation Tool (GUST), and integrated in the onboard software of the rotary-wing UAV test-bed at Georgia Tech. Initially, the 2D vertical avoidance capability of real obstacles was tested in flight. The flight test evaluations were extended to the benchmark tests for 3D avoidance capability over the virtual obstacles, and finally it was demonstrated on real obstacles located at the McKenna MOUT site in Fort Benning, Georgia. Simulations and flight test evaluations demonstrate the feasibility of the developed framework for UAV applications involving low-altitude flight in an urban area.

On the non-stationary generalized Langevin equation

NASA Astrophysics Data System (ADS)

Meyer, Hugues; Voigtmann, Thomas; Schilling, Tanja

2017-12-01

In molecular dynamics simulations and single molecule experiments, observables are usually measured along dynamic trajectories and then averaged over an ensemble ("bundle") of trajectories. Under stationary conditions, the time-evolution of such averages is described by the generalized Langevin equation. By contrast, if the dynamics is not stationary, it is not a priori clear which form the equation of motion for an averaged observable has. We employ the formalism of time-dependent projection operator techniques to derive the equation of motion for a non-equilibrium trajectory-averaged observable as well as for its non-stationary auto-correlation function. The equation is similar in structure to the generalized Langevin equation but exhibits a time-dependent memory kernel as well as a fluctuating force that implicitly depends on the initial conditions of the process. We also derive a relation between this memory kernel and the autocorrelation function of the fluctuating force that has a structure similar to a fluctuation-dissipation relation. In addition, we show how the choice of the projection operator allows us to relate the Taylor expansion of the memory kernel to data that are accessible in MD simulations and experiments, thus allowing us to construct the equation of motion. As a numerical example, the procedure is applied to Brownian motion initialized in non-equilibrium conditions and is shown to be consistent with direct measurements from simulations.

Trajectory phase transitions and dynamical Lee-Yang zeros of the Glauber-Ising chain.

PubMed

Hickey, James M; Flindt, Christian; Garrahan, Juan P

2013-07-01

We examine the generating function of the time-integrated energy for the one-dimensional Glauber-Ising model. At long times, the generating function takes on a large-deviation form and the associated cumulant generating function has singularities corresponding to continuous trajectory (or "space-time") phase transitions between paramagnetic trajectories and ferromagnetically or antiferromagnetically ordered trajectories. In the thermodynamic limit, the singularities make up a whole curve of critical points in the complex plane of the counting field. We evaluate analytically the generating function by mapping the generator of the biased dynamics to a non-Hermitian Hamiltonian of an associated quantum spin chain. We relate the trajectory phase transitions to the high-order cumulants of the time-integrated energy which we use to extract the dynamical Lee-Yang zeros of the generating function. This approach offers the possibility to detect continuous trajectory phase transitions from the finite-time behavior of measurable quantities.

Trajectory control method of stratospheric airship based on the sliding mode control and prediction in wind field

NASA Astrophysics Data System (ADS)

Zhang, Jia-shi; Yang, Xi-xiang

2017-11-01

The stratospheric airship has the characteristics of large inertia, long time delay and large disturbance of wind field , so the trajectory control is very difficult .Build the lateral three degrees of freedom dynamic model which consider the wind interference , the dynamics equation is linearized by the small perturbation theory, propose a trajectory control method Combine with the sliding mode control and prediction, design the trajectory controller , takes the HAA airship as the reference to carry out simulation analysis. Results show that the improved sliding mode control with front-feedback method not only can solve well control problems of airship trajectory in wind field, but also can effectively improve the control accuracy of the traditional sliding mode control method, solved problems that using the traditional sliding mode control to control. It provides a useful reference for dynamic modeling and trajectory control of stratospheric airship.

Dust trajectories and diagnostic applications beyond strongly coupled dusty plasmas

NASA Astrophysics Data System (ADS)

Wang, Zhehui; Ticoş, Cǎtǎlin M.; Wurden, Glen A.

2007-10-01

Plasma interaction with dust is of growing interest for a number of reasons. On the one hand, dusty plasma research has become one of the most vibrant branches of plasma science. On the other hand, substantially less is known about dust dynamics outside the laboratory strongly coupled dusty-plasma regime, which typically corresponds to 1015m-3 electron density with ions at room temperature. Dust dynamics is also important to magnetic fusion because of concerns about safety and potential dust contamination of the fusion core. Dust trajectories are measured under two plasma conditions, both of which have larger densities and hotter ions than in typical dusty plasmas. Plasma-flow drag force, dominating over other forces in flowing plasmas, can explain the dust motion. In addition, quantitative understanding of dust trajectories is the basis for diagnostic applications using dust. Observation of hypervelocity dust in laboratory enables dust as diagnostic tool (hypervelocity dust injection) in magnetic fusion. In colder plasmas (˜10eV or less), dust with known physical and chemical properties can be used as microparticle tracers to measure both the magnitude and directions of flows in plasmas with good spatial resolution as the microparticle tracer velocimetry.

Fast, Safe, Propellant-Efficient Spacecraft Motion Planning Under Clohessy-Wiltshire-Hill Dynamics

NASA Technical Reports Server (NTRS)

Starek, Joseph A.; Schmerling, Edward; Maher, Gabriel D.; Barbee, Brent W.; Pavone, Marco

2016-01-01

This paper presents a sampling-based motion planning algorithm for real-time and propellant-optimized autonomous spacecraft trajectory generation in near-circular orbits. Specifically, this paper leverages recent algorithmic advances in the field of robot motion planning to the problem of impulsively actuated, propellant- optimized rendezvous and proximity operations under the Clohessy-Wiltshire-Hill dynamics model. The approach calls upon a modified version of the FMT* algorithm to grow a set of feasible trajectories over a deterministic, low-dispersion set of sample points covering the free state space. To enforce safety, the tree is only grown over the subset of actively safe samples, from which there exists a feasible one-burn collision-avoidance maneuver that can safely circularize the spacecraft orbit along its coasting arc under a given set of potential thruster failures. Key features of the proposed algorithm include 1) theoretical guarantees in terms of trajectory safety and performance, 2) amenability to real-time implementation, and 3) generality, in the sense that a large class of constraints can be handled directly. As a result, the proposed algorithm offers the potential for widespread application, ranging from on-orbit satellite servicing to orbital debris removal and autonomous inspection missions.

On the analytic and numeric optimisation of airplane trajectories under real atmospheric conditions

NASA Astrophysics Data System (ADS)

Gonzalo, J.; Domínguez, D.; López, D.

2014-12-01

From the beginning of aviation era, economic constraints have forced operators to continuously improve the planning of the flights. The revenue is proportional to the cost per flight and the airspace occupancy. Many methods, the first started in the middle of last century, have explore analytical, numerical and artificial intelligence resources to reach the optimal flight planning. In parallel, advances in meteorology and communications allow an almost real-time knowledge of the atmospheric conditions and a reliable, error-bounded forecast for the near future. Thus, apart from weather risks to be avoided, airplanes can dynamically adapt their trajectories to minimise their costs. International regulators are aware about these capabilities, so it is reasonable to envisage some changes to allow this dynamic planning negotiation to soon become operational. Moreover, current unmanned airplanes, very popular and often small, suffer the impact of winds and other weather conditions in form of dramatic changes in their performance. The present paper reviews analytic and numeric solutions for typical trajectory planning problems. Analytic methods are those trying to solve the problem using the Pontryagin principle, where influence parameters are added to state variables to form a split condition differential equation problem. The system can be solved numerically -indirect optimisation- or using parameterised functions -direct optimisation-. On the other hand, numerical methods are based on Bellman's dynamic programming (or Dijkstra algorithms), where the fact that two optimal trajectories can be concatenated to form a new optimal one if the joint point is demonstrated to belong to the final optimal solution. There is no a-priori conditions for the best method. Traditionally, analytic has been more employed for continuous problems whereas numeric for discrete ones. In the current problem, airplane behaviour is defined by continuous equations, while wind fields are given in a discrete grid at certain time intervals. The research demonstrates advantages and disadvantages of each method as well as performance figures of the solutions found for typical flight conditions under static and dynamic atmospheres. This provides significant parameters to be used in the selection of solvers for optimal trajectories.

Visualizing global properties of a molecular dynamics trajectory.

PubMed

Zhou, Hao; Li, Shangyang; Makowski, Lee

2016-01-01

Molecular dynamics (MD) trajectories are very large data sets that contain substantial information about the dynamic behavior of a protein. Condensing these data into a form that can provide intuitively useful understanding of the molecular behavior during the trajectory is a substantial challenge that has received relatively little attention. Here, we introduce the sigma-r plot, a plot of the standard deviation of intermolecular distances as a function of that distance. This representation of global dynamics contains within a single, one-dimensional plot, the average range of motion between pairs of atoms within a macromolecule. Comparison of sigma-r plots calculated from 10 ns trajectories of proteins representing the four major SCOP fold classes indicates diversity of dynamic behaviors which are recognizably different among the four classes. Differences in domain structure and molecular weight also produce recognizable features in sigma-r plots, reflective of differences in global dynamics. Plots generated from trajectories with progressively increasing simulation time reflect the increased sampling of the structural ensemble as a function of time. Single amino acid replacements can give rise to changes in global dynamics detectable through comparison of sigma-r plots. Dynamic behavior of substructures can be monitored by careful choice of interatomic vectors included in the calculation. These examples provide demonstrations of the utility of the sigma-r plot to provide a simple measure of the global dynamics of a macromolecule. © 2015 Wiley Periodicals, Inc.

Estimation of Center of Mass Trajectory using Wearable Sensors during Golf Swing.

PubMed

Najafi, Bijan; Lee-Eng, Jacqueline; Wrobel, James S; Goebel, Ruben

2015-06-01

This study suggests a wearable sensor technology to estimate center of mass (CoM) trajectory during a golf swing. Groups of 3, 4, and 18 participants were recruited, respectively, for the purpose of three validation studies. Study 1 examined the accuracy of the system to estimate a 3D body segment angle compared to a camera-based motion analyzer (Vicon®). Study 2 assessed the accuracy of three simplified CoM trajectory models. Finally, Study 3 assessed the accuracy of the proposed CoM model during multiple golf swings. A relatively high agreement was observed between wearable sensors and the reference (Vicon®) for angle measurement (r > 0.99, random error <1.2° (1.5%) for anterior-posterior; <0.9° (2%) for medial-lateral; and <3.6° (2.5%) for internal-external direction). The two-link model yielded a better agreement with the reference system compared to one-link model (r > 0.93 v. r = 0.52, respectively). On the same note, the proposed two-link model estimated CoM trajectory during golf swing with relatively good accuracy (r > 0.9, A-P random error <1cm (7.7%) and <2cm (10.4%) for M-L). The proposed system appears to accurately quantify the kinematics of CoM trajectory as a surrogate of dynamic postural control during an athlete's movement and its portability, makes it feasible to fit the competitive environment without restricting surface type. Key pointsThis study demonstrates that wearable technology based on inertial sensors are accurate to estimate center of mass trajectory in complex athletic task (e.g., golf swing)This study suggests that two-link model of human body provides optimum tradeoff between accuracy and minimum number of sensor module for estimation of center of mass trajectory in particular during fast movements.Wearable technologies based on inertial sensors are viable option for assessing dynamic postural control in complex task outside of gait laboratory and constraints of cameras, surface, and base of support.

Plume trajectory formation under stack tip self-enveloping

NASA Astrophysics Data System (ADS)

Gribkov, A. M.; Zroichikov, N. A.; Prokhorov, V. B.

2017-10-01

The phenomenon of stack tip self-enveloping and its influence upon the conditions of plume formation and on the trajectory of its motion are considered. Processes are described occurring in the initial part of the plume while the interaction between vertically directed flue gases outflowing from the stack and a horizontally directed moving air flow at high wind velocities that lead to the formation of a flag-like plume. Conditions responsible for the origin and evolution of interaction between these flows are demonstrated. For the first time, a plume formed under these conditions without bifurcation is registered. A photo image thereof is presented. A scheme for the calculation of the motion of a plume trajectory is proposed, the quantitative characteristics of which are obtained based on field observations. The wind velocity and direction, air temperature, and atmospheric turbulence at the level of the initial part of the trajectory have been obtained based on data obtained from an automatic meteorological system (mounted on the outer parts of a 250 m high stack no. 1 at the Naberezhnye Chelny TEPP plant) as well as based on the results of photographing and theodolite sighting of smoke puffs' trajectory taking into account their velocity within its initial part. The calculation scheme is supplemented with a new acting force—the force of self-enveloping. Based on the comparison of the new calculation scheme with the previous one, a significant contribution of this force to the development of the trajectory is revealed. A comparison of the natural full-scale data with the results of the calculation according to the proposed new scheme is made. The proposed calculation scheme has allowed us to extend the application of the existing technique to the range of high wind velocities. This approach would make it possible to simulate and investigate the trajectory and full rising height of the calculated the length above the mouth of flue-pipes, depending on various modal and meteorological parameters under the interrelation between the dynamic and thermal components of the rise as well as to obtain a universal calculation expression for determining the height of the plume rise for different classes of atmospheric stability.

Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N{sub 2}CO photodissociation

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

Xie, Binbin; Liu, Lihong; Cui, Ganglong

2015-11-21

In this work, the recently introduced quantum trajectory mean-field (QTMF) approach is implemented and employed to explore photodissociation dynamics of diazirinone (N{sub 2}CO), which are based on the high-level ab initio calculation. For comparison, the photodissociation process has been simulated as well with the fewest-switches surface hopping (FSSH) and the ab initio multiple spawning (AIMS) methods. Overall, the dynamical behavior predicted by the three methods is consistent. The N{sub 2}CO photodissociation at λ > 335 nm is an ultrafast process and the two C—N bonds are broken in a stepwise way, giving birth to CO and N{sub 2} as themore » final products in the ground state. Meanwhile, some noticeable differences were found in the QTMF, FSSH, and AIMS simulated time constants for fission of the C—N bonds, excited-state lifetime, and nonadiabatic transition ratios in different intersection regions. These have been discussed in detail. The present study provides a clear evidence that direct ab initio QTMF approach is one of the reliable tools for simulating nonadiabatic dynamics processes.« less

Spatio-Temporal Constrained Human Trajectory Generation from the PIR Motion Detector Sensor Network Data: A Geometric Algebra Approach

PubMed Central

Yu, Zhaoyuan; Yuan, Linwang; Luo, Wen; Feng, Linyao; Lv, Guonian

2015-01-01

Passive infrared (PIR) motion detectors, which can support long-term continuous observation, are widely used for human motion analysis. Extracting all possible trajectories from the PIR sensor networks is important. Because the PIR sensor does not log location and individual information, none of the existing methods can generate all possible human motion trajectories that satisfy various spatio-temporal constraints from the sensor activation log data. In this paper, a geometric algebra (GA)-based approach is developed to generate all possible human trajectories from the PIR sensor network data. Firstly, the representation of the geographical network, sensor activation response sequences and the human motion are represented as algebraic elements using GA. The human motion status of each sensor activation are labeled using the GA-based trajectory tracking. Then, a matrix multiplication approach is developed to dynamically generate the human trajectories according to the sensor activation log and the spatio-temporal constraints. The method is tested with the MERL motion database. Experiments show that our method can flexibly extract the major statistical pattern of the human motion. Compared with direct statistical analysis and tracklet graph method, our method can effectively extract all possible trajectories of the human motion, which makes it more accurate. Our method is also likely to provides a new way to filter other passive sensor log data in sensor networks. PMID:26729123

Spatio-Temporal Constrained Human Trajectory Generation from the PIR Motion Detector Sensor Network Data: A Geometric Algebra Approach.

PubMed

Yu, Zhaoyuan; Yuan, Linwang; Luo, Wen; Feng, Linyao; Lv, Guonian

2015-12-30

Passive infrared (PIR) motion detectors, which can support long-term continuous observation, are widely used for human motion analysis. Extracting all possible trajectories from the PIR sensor networks is important. Because the PIR sensor does not log location and individual information, none of the existing methods can generate all possible human motion trajectories that satisfy various spatio-temporal constraints from the sensor activation log data. In this paper, a geometric algebra (GA)-based approach is developed to generate all possible human trajectories from the PIR sensor network data. Firstly, the representation of the geographical network, sensor activation response sequences and the human motion are represented as algebraic elements using GA. The human motion status of each sensor activation are labeled using the GA-based trajectory tracking. Then, a matrix multiplication approach is developed to dynamically generate the human trajectories according to the sensor activation log and the spatio-temporal constraints. The method is tested with the MERL motion database. Experiments show that our method can flexibly extract the major statistical pattern of the human motion. Compared with direct statistical analysis and tracklet graph method, our method can effectively extract all possible trajectories of the human motion, which makes it more accurate. Our method is also likely to provides a new way to filter other passive sensor log data in sensor networks.

Estimation of Foot Plantar Center of Pressure Trajectories with Low-Cost Instrumented Insoles Using an Individual-Specific Nonlinear Model.

PubMed

Hu, Xinyao; Zhao, Jun; Peng, Dongsheng; Sun, Zhenglong; Qu, Xingda

2018-02-01

Postural control is a complex skill based on the interaction of dynamic sensorimotor processes, and can be challenging for people with deficits in sensory functions. The foot plantar center of pressure (COP) has often been used for quantitative assessment of postural control. Previously, the foot plantar COP was mainly measured by force plates or complicated and expensive insole-based measurement systems. Although some low-cost instrumented insoles have been developed, their ability to accurately estimate the foot plantar COP trajectory was not robust. In this study, a novel individual-specific nonlinear model was proposed to estimate the foot plantar COP trajectories with an instrumented insole based on low-cost force sensitive resistors (FSRs). The model coefficients were determined by a least square error approximation algorithm. Model validation was carried out by comparing the estimated COP data with the reference data in a variety of postural control assessment tasks. We also compared our data with the COP trajectories estimated by the previously well accepted weighted mean approach. Comparing with the reference measurements, the average root mean square errors of the COP trajectories of both feet were 2.23 mm (±0.64) (left foot) and 2.72 mm (±0.83) (right foot) along the medial-lateral direction, and 9.17 mm (±1.98) (left foot) and 11.19 mm (±2.98) (right foot) along the anterior-posterior direction. The results are superior to those reported in previous relevant studies, and demonstrate that our proposed approach can be used for accurate foot plantar COP trajectory estimation. This study could provide an inexpensive solution to fall risk assessment in home settings or community healthcare center for the elderly. It has the potential to help prevent future falls in the elderly.

Estimation of Foot Plantar Center of Pressure Trajectories with Low-Cost Instrumented Insoles Using an Individual-Specific Nonlinear Model

PubMed Central

Hu, Xinyao; Zhao, Jun; Peng, Dongsheng

2018-01-01

Postural control is a complex skill based on the interaction of dynamic sensorimotor processes, and can be challenging for people with deficits in sensory functions. The foot plantar center of pressure (COP) has often been used for quantitative assessment of postural control. Previously, the foot plantar COP was mainly measured by force plates or complicated and expensive insole-based measurement systems. Although some low-cost instrumented insoles have been developed, their ability to accurately estimate the foot plantar COP trajectory was not robust. In this study, a novel individual-specific nonlinear model was proposed to estimate the foot plantar COP trajectories with an instrumented insole based on low-cost force sensitive resistors (FSRs). The model coefficients were determined by a least square error approximation algorithm. Model validation was carried out by comparing the estimated COP data with the reference data in a variety of postural control assessment tasks. We also compared our data with the COP trajectories estimated by the previously well accepted weighted mean approach. Comparing with the reference measurements, the average root mean square errors of the COP trajectories of both feet were 2.23 mm (±0.64) (left foot) and 2.72 mm (±0.83) (right foot) along the medial–lateral direction, and 9.17 mm (±1.98) (left foot) and 11.19 mm (±2.98) (right foot) along the anterior–posterior direction. The results are superior to those reported in previous relevant studies, and demonstrate that our proposed approach can be used for accurate foot plantar COP trajectory estimation. This study could provide an inexpensive solution to fall risk assessment in home settings or community healthcare center for the elderly. It has the potential to help prevent future falls in the elderly. PMID:29389857

Large scale nonlinear programming for the optimization of spacecraft trajectories

NASA Astrophysics Data System (ADS)

Arrieta-Camacho, Juan Jose

Despite the availability of high fidelity mathematical models, the computation of accurate optimal spacecraft trajectories has never been an easy task. While simplified models of spacecraft motion can provide useful estimates on energy requirements, sizing, and cost; the actual launch window and maneuver scheduling must rely on more accurate representations. We propose an alternative for the computation of optimal transfers that uses an accurate representation of the spacecraft dynamics. Like other methodologies for trajectory optimization, this alternative is able to consider all major disturbances. In contrast, it can handle explicitly equality and inequality constraints throughout the trajectory; it requires neither the derivation of costate equations nor the identification of the constrained arcs. The alternative consist of two steps: (1) discretizing the dynamic model using high-order collocation at Radau points, which displays numerical advantages, and (2) solution to the resulting Nonlinear Programming (NLP) problem using an interior point method, which does not suffer from the performance bottleneck associated with identifying the active set, as required by sequential quadratic programming methods; in this way the methodology exploits the availability of sound numerical methods, and next generation NLP solvers. In practice the methodology is versatile; it can be applied to a variety of aerospace problems like homing, guidance, and aircraft collision avoidance; the methodology is particularly well suited for low-thrust spacecraft trajectory optimization. Examples are presented which consider the optimization of a low-thrust orbit transfer subject to the main disturbances due to Earth's gravity field together with Lunar and Solar attraction. Other example considers the optimization of a multiple asteroid rendezvous problem. In both cases, the ability of our proposed methodology to consider non-standard objective functions and constraints is illustrated. Future research directions are identified, involving the automatic scheduling and optimization of trajectory correction maneuvers. The sensitivity information provided by the methodology is expected to be invaluable in such research pursuit. The collocation scheme and nonlinear programming algorithm presented in this work, complement other existing methodologies by providing reliable and efficient numerical methods able to handle large scale, nonlinear dynamic models.

Clustering molecular dynamics trajectories for optimizing docking experiments.

PubMed

De Paris, Renata; Quevedo, Christian V; Ruiz, Duncan D; Norberto de Souza, Osmar; Barros, Rodrigo C

2015-01-01

Molecular dynamics simulations of protein receptors have become an attractive tool for rational drug discovery. However, the high computational cost of employing molecular dynamics trajectories in virtual screening of large repositories threats the feasibility of this task. Computational intelligence techniques have been applied in this context, with the ultimate goal of reducing the overall computational cost so the task can become feasible. Particularly, clustering algorithms have been widely used as a means to reduce the dimensionality of molecular dynamics trajectories. In this paper, we develop a novel methodology for clustering entire trajectories using structural features from the substrate-binding cavity of the receptor in order to optimize docking experiments on a cloud-based environment. The resulting partition was selected based on three clustering validity criteria, and it was further validated by analyzing the interactions between 20 ligands and a fully flexible receptor (FFR) model containing a 20 ns molecular dynamics simulation trajectory. Our proposed methodology shows that taking into account features of the substrate-binding cavity as input for the k-means algorithm is a promising technique for accurately selecting ensembles of representative structures tailored to a specific ligand.

Restricted Euler dynamics along trajectories of small inertial particles in turbulence

NASA Astrophysics Data System (ADS)

Johnson, Perry; Meneveau, Charles

2016-11-01

The fate of small particles in turbulent flows depends strongly on the surrounding fluid's velocity gradient properties such as rotation and strain-rates. For non-inertial (fluid) particles, the Restricted Euler model provides a simple, low-dimensional dynamical system representation of Lagrangian evolution of velocity gradients in fluid turbulence, at least for short times. Here we derive a new restricted Euler dynamical system for the velocity gradient evolution of inertial particles such as solid particles in a gas or droplets and bubbles in turbulent liquid flows. The model is derived in the limit of small (sub Kolmogorov scale) particles and low Stokes number. The system exhibits interesting fixed points, stability and invariant properties. Comparisons with data from Direct Numerical Simulations show that the model predicts realistic trends such as the tendency of increased straining over rotation along heavy particle trajectories and, for light particles such as bubbles, the tendency of severely reduced self-stretching of strain-rate. Supported by a National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1232825 and by a Grant from The Gulf of Mexico Research Initiative.

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Charged particle tracking at Titan, and further applications

NASA Astrophysics Data System (ADS)

Bebesi, Zsofia; Erdos, Geza; Szego, Karoly

2016-04-01

We use the CAPS ion data of Cassini to investigate the dynamics and origin of Titan's atmospheric ions. We developed a 4th order Runge-Kutta method to calculate particle trajectories in a time reversed scenario. The test particle magnetic field environment imitates the curved magnetic environment in the vicinity of Titan. The minimum variance directions along the S/C trajectory have been calculated for all available Titan flybys, and we assumed a homogeneous field that is perpendicular to the minimum variance direction. Using this method the magnetic field lines have been calculated along the flyby orbits so we could select those observational intervals when Cassini and the upper atmosphere of Titan were magnetically connected. We have also taken the Kronian magnetodisc into consideration, and used different upstream magnetic field approximations depending on whether Titan was located inside of the magnetodisc current sheet, or in the lobe regions. We also discuss the code's applicability to comets.

All-atom calculation of protein free-energy profiles

NASA Astrophysics Data System (ADS)

Orioli, S.; Ianeselli, A.; Spagnolli, G.; Faccioli, P.

2017-10-01

The Bias Functional (BF) approach is a variational method which enables one to efficiently generate ensembles of reactive trajectories for complex biomolecular transitions, using ordinary computer clusters. For example, this scheme was applied to simulate in atomistic detail the folding of proteins consisting of several hundreds of amino acids and with experimental folding time of several minutes. A drawback of the BF approach is that it produces trajectories which do not satisfy microscopic reversibility. Consequently, this method cannot be used to directly compute equilibrium observables, such as free energy landscapes or equilibrium constants. In this work, we develop a statistical analysis which permits us to compute the potential of mean-force (PMF) along an arbitrary collective coordinate, by exploiting the information contained in the reactive trajectories calculated with the BF approach. We assess the accuracy and computational efficiency of this scheme by comparing its results with the PMF obtained for a small protein by means of plain molecular dynamics.

Finite-time and finite-size scalings in the evaluation of large-deviation functions: Numerical approach in continuous time.

PubMed

Guevara Hidalgo, Esteban; Nemoto, Takahiro; Lecomte, Vivien

2017-06-01

Rare trajectories of stochastic systems are important to understand because of their potential impact. However, their properties are by definition difficult to sample directly. Population dynamics provides a numerical tool allowing their study, by means of simulating a large number of copies of the system, which are subjected to selection rules that favor the rare trajectories of interest. Such algorithms are plagued by finite simulation time and finite population size, effects that can render their use delicate. In this paper, we present a numerical approach which uses the finite-time and finite-size scalings of estimators of the large deviation functions associated to the distribution of rare trajectories. The method we propose allows one to extract the infinite-time and infinite-size limit of these estimators, which-as shown on the contact process-provides a significant improvement of the large deviation function estimators compared to the standard one.

Visual display aid for orbital maneuvering - Design considerations

NASA Technical Reports Server (NTRS)

Grunwald, Arthur J.; Ellis, Stephen R.

1993-01-01

This paper describes the development of an interactive proximity operations planning system that allows on-site planning of fuel-efficient multiburn maneuvers in a potential multispacecraft environment. Although this display system most directly assists planning by providing visual feedback to aid visualization of the trajectories and constraints, its most significant features include: (1) the use of an 'inverse dynamics' algorithm that removes control nonlinearities facing the operator, and (2) a trajectory planning technique that separates, through a 'geometric spreadsheet', the normally coupled complex problems of planning orbital maneuvers and allows solution by an iterative sequence of simple independent actions. The visual feedback of trajectory shapes and operational constraints, provided by user-transparent and continuously active background computations, allows the operator to make fast, iterative design changes that rapidly converge to fuel-efficient solutions. The planning tool provides an example of operator-assisted optimization of nonlinear cost functions.

Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects

NASA Astrophysics Data System (ADS)

Smith, Brendan; Akimov, Alexey V.

2018-04-01

A simple and robust methodology, dubbed Entangled Trajectories Hamiltonian Dynamics (ETHD), is developed to capture quantum nuclear effects such as tunneling and zero-point energy through the coupling of multiple classical trajectories. The approach reformulates the classically mapped second-order Quantized Hamiltonian Dynamics (QHD-2) in terms of coupled classical trajectories. The method partially enforces the uncertainty principle and facilitates tunneling. The applicability of the method is demonstrated by studying the dynamics in symmetric double well and cubic metastable state potentials. The methodology is validated using exact quantum simulations and is compared to QHD-2. We illustrate its relationship to the rigorous Bohmian quantum potential approach, from which ETHD can be derived. Our simulations show a remarkable agreement of the ETHD calculation with the quantum results, suggesting that ETHD may be a simple and inexpensive way of including quantum nuclear effects in molecular dynamics simulations.

LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

NASA Astrophysics Data System (ADS)

Walter, Nathan P.; Jaiswal, Abhishek; Cai, Zhikun; Zhang, Yang

2018-07-01

Neutron scattering is a powerful experimental technique for characterizing the structure and dynamics of materials on the atomic or molecular scale. However, the interpretation of experimental data from neutron scattering is oftentimes not trivial, partly because scattering methods probe ensemble-averaged information in the reciprocal space. Therefore, computer simulations, such as classical and ab initio molecular dynamics, are frequently used to unravel the time-dependent atomistic configurations that can reproduce the scattering patterns and thus assist in the understanding of the microscopic origin of certain properties of materials. LiquidLib is a post-processing package for analyzing the trajectory of atomistic simulations of liquids and liquid-like matter with application to neutron scattering experiments. From an atomistic simulation, LiquidLib provides the computation of various statistical quantities including the pair distribution function, the weighted and unweighted structure factors, the mean squared displacement, the non-Gaussian parameter, the four-point correlation function, the velocity auto correlation function, the self and collective van Hove correlation functions, the self and collective intermediate scattering functions, and the bond orientational order parameter. LiquidLib analyzes atomistic trajectories generated from packages such as LAMMPS, GROMACS, and VASP. It also offers an extendable platform to conveniently integrate new quantities into the library and integrate simulation trajectories of other file formats for analysis. Weighting the quantities by element-specific neutron-scattering lengths provides results directly comparable to neutron scattering measurements. Lastly, LiquidLib is independent of dimensionality, which allows analysis of trajectories in two, three, and higher dimensions. The code is beginning to find worldwide use.

Application of importance sampling to the computation of large deviations in nonequilibrium processes.

PubMed

Kundu, Anupam; Sabhapandit, Sanjib; Dhar, Abhishek

2011-03-01

We present an algorithm for finding the probabilities of rare events in nonequilibrium processes. The algorithm consists of evolving the system with a modified dynamics for which the required event occurs more frequently. By keeping track of the relative weight of phase-space trajectories generated by the modified and the original dynamics one can obtain the required probabilities. The algorithm is tested on two model systems of steady-state particle and heat transport where we find a huge improvement from direct simulation methods.

Statistical learning of movement.

PubMed

Ongchoco, Joan Danielle Khonghun; Uddenberg, Stefan; Chun, Marvin M

2016-12-01

The environment is dynamic, but objects move in predictable and characteristic ways, whether they are a dancer in motion, or a bee buzzing around in flight. Sequences of movement are comprised of simpler motion trajectory elements chained together. But how do we know where one trajectory element ends and another begins, much like we parse words from continuous streams of speech? As a novel test of statistical learning, we explored the ability to parse continuous movement sequences into simpler element trajectories. Across four experiments, we showed that people can robustly parse such sequences from a continuous stream of trajectories under increasingly stringent tests of segmentation ability and statistical learning. Observers viewed a single dot as it moved along simple sequences of paths, and were later able to discriminate these sequences from novel and partial ones shown at test. Observers demonstrated this ability when there were potentially helpful trajectory-segmentation cues such as a common origin for all movements (Experiment 1); when the dot's motions were entirely continuous and unconstrained (Experiment 2); when sequences were tested against partial sequences as a more stringent test of statistical learning (Experiment 3); and finally, even when the element trajectories were in fact pairs of trajectories, so that abrupt directional changes in the dot's motion could no longer signal inter-trajectory boundaries (Experiment 4). These results suggest that observers can automatically extract regularities in movement - an ability that may underpin our capacity to learn more complex biological motions, as in sport or dance.

Colloidal particle electrorotation in a nonuniform electric field

NASA Astrophysics Data System (ADS)

Hu, Yi; Vlahovska, Petia M.; Miksis, Michael J.

2018-01-01

A model to study the dynamics of colloidal particles in nonuniform electric fields is proposed. For an isolated sphere, the conditions and threshold for sustained (Quincke) rotation in a linear direct current (dc) field are determined. Particle dynamics becomes more complex with increasing electric field strength, changing from steady spinning around the particle center to time-dependent orbiting motion around the minimum field location. Pairs of particles exhibit intricate trajectories, which are a combination of translation, due to dielectrophoresis, and rotation, due to the Quincke effect. Our model provides a basis to study the collective dynamics of many particles in a general electric field.

Colloidal particle electrorotation in a nonuniform electric field.

PubMed

Hu, Yi; Vlahovska, Petia M; Miksis, Michael J

2018-01-01

A model to study the dynamics of colloidal particles in nonuniform electric fields is proposed. For an isolated sphere, the conditions and threshold for sustained (Quincke) rotation in a linear direct current (dc) field are determined. Particle dynamics becomes more complex with increasing electric field strength, changing from steady spinning around the particle center to time-dependent orbiting motion around the minimum field location. Pairs of particles exhibit intricate trajectories, which are a combination of translation, due to dielectrophoresis, and rotation, due to the Quincke effect. Our model provides a basis to study the collective dynamics of many particles in a general electric field.

Model based manipulator control

NASA Technical Reports Server (NTRS)

Petrosky, Lyman J.; Oppenheim, Irving J.

1989-01-01

The feasibility of using model based control (MBC) for robotic manipulators was investigated. A double inverted pendulum system was constructed as the experimental system for a general study of dynamically stable manipulation. The original interest in dynamically stable systems was driven by the objective of high vertical reach (balancing), and the planning of inertially favorable trajectories for force and payload demands. The model-based control approach is described and the results of experimental tests are summarized. Results directly demonstrate that MBC can provide stable control at all speeds of operation and support operations requiring dynamic stability such as balancing. The application of MBC to systems with flexible links is also discussed.

Homoclinic orbits in three-dimensional Shilnikov-type chaotic systems

NASA Astrophysics Data System (ADS)

Feng, Jing-Jing; Zhang, Qi-Chang; Wang, Wei; Hao, Shu-Ying

2013-09-01

In this paper, the Padé approximant and analytic solution in the neighborhood of the initial value are introduced into the process of constructing the Shilnikov type homoclinic trajectories in three-dimensional nonlinear dynamical systems. The PID controller system with quadratic and cubic nonlinearities, the simplified solar-wind-driven-magnetosphere-ionosphere system, and the human DNA sequence system are considered. With the aid of presenting a new condition, the solutions of solving the boundary-value problems which are formulated for the trajectory and evaluating the initial amplitude values become available. At the same time, the value of the bifurcation parameter is obtained directly, which is almost consistent with the numerical result.

On understanding the relationship between structure in the potential surface and observables in classical dynamics: A functional sensitivity analysis approach

NASA Astrophysics Data System (ADS)

Judson, Richard S.; Rabitz, Herschel

1987-04-01

The relationship between structure in the potential surface and classical mechanical observables is examined by means of functional sensitivity analysis. Functional sensitivities provide maps of the potential surface, highlighting those regions that play the greatest role in determining the behavior of observables. A set of differential equations for the sensitivities of the trajectory components are derived. These are then solved using a Green's function method. It is found that the sensitivities become singular at the trajectory turning points with the singularities going as η-3/2, with η being the distance from the nearest turning point. The sensitivities are zero outside of the energetically and dynamically allowed region of phase space. A second set of equations is derived from which the sensitivities of observables can be directly calculated. An adjoint Green's function technique is employed, providing an efficient method for numerically calculating these quantities. Sensitivity maps are presented for a simple collinear atom-diatom inelastic scattering problem and for two Henon-Heiles type Hamiltonians modeling intramolecular processes. It is found that the positions of the trajectory caustics in the bound state problem determine regions of the highest potential surface sensitivities. In the scattering problem (which is impulsive, so that ``sticky'' collisions did not occur), the positions of the turning points of the individual trajectory components determine the regions of high sensitivity. In both cases, these lines of singularities are superimposed on a rich background structure. Most interesting is the appearance of classical interference effects. The interference features in the sensitivity maps occur most noticeably where two or more lines of turning points cross. The important practical motivation for calculating the sensitivities derives from the fact that the potential is a function, implying that any direct attempt to understand how local potential regions affect the behavior of the observables by repeatedly and systematically altering the potential will be prohibitively expensive. The functional sensitivity method enables one to perform this analysis at a fraction of the computational labor required for the direct method.

An inverse dynamics approach to trajectory optimization for an aerospace plane

NASA Technical Reports Server (NTRS)

Lu, Ping

1992-01-01

An inverse dynamics approach for trajectory optimization is proposed. This technique can be useful in many difficult trajectory optimization and control problems. The application of the approach is exemplified by ascent trajectory optimization for an aerospace plane. Both minimum-fuel and minimax types of performance indices are considered. When rocket augmentation is available for ascent, it is shown that accurate orbital insertion can be achieved through the inverse control of the rocket in the presence of disturbances.

Flash trajectory imaging of target 3D motion

NASA Astrophysics Data System (ADS)

Wang, Xinwei; Zhou, Yan; Fan, Songtao; He, Jun; Liu, Yuliang

2011-03-01

We present a flash trajectory imaging technique which can directly obtain target trajectory and realize non-contact measurement of motion parameters by range-gated imaging and time delay integration. Range-gated imaging gives the range of targets and realizes silhouette detection which can directly extract targets from complex background and decrease the complexity of moving target image processing. Time delay integration increases information of one single frame of image so that one can directly gain the moving trajectory. In this paper, we have studied the algorithm about flash trajectory imaging and performed initial experiments which successfully obtained the trajectory of a falling badminton. Our research demonstrates that flash trajectory imaging is an effective approach to imaging target trajectory and can give motion parameters of moving targets.

Anharmonic quantum mechanical systems do not feature phase space trajectories

NASA Astrophysics Data System (ADS)

Oliva, Maxime; Kakofengitis, Dimitris; Steuernagel, Ole

2018-07-01

Phase space dynamics in classical mechanics is described by transport along trajectories. Anharmonic quantum mechanical systems do not allow for a trajectory-based description of their phase space dynamics. This invalidates some approaches to quantum phase space studies. We first demonstrate the absence of trajectories in general terms. We then give an explicit proof for all quantum phase space distributions with negative values: we show that the generation of coherences in anharmonic quantum mechanical systems is responsible for the occurrence of singularities in their phase space velocity fields, and vice versa. This explains numerical problems repeatedly reported in the literature, and provides deeper insight into the nature of quantum phase space dynamics.

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

NASA Astrophysics Data System (ADS)

Willatt, Michael J.; Ceriotti, Michele; Althorpe, Stuart C.

2018-03-01

Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot be used as a practical method without further approximation. Recently, Smith et al. [J. Chem. Phys. 142, 244112 (2015)] developed a "planetary" model dynamics which conserves the Feynman-Kleinert (FK) approximation to the quantum-Boltzmann distribution. Here, we show that for moderately anharmonic potentials, the planetary dynamics gives a good approximation to Matsubara trajectories on the FK potential surface by decoupling the centroid trajectory from the locally harmonic Matsubara fluctuations, which reduce to a single phase-less fluctuation particle (the "planet"). We also show that the FK effective frequency can be approximated by a direct integral over these fluctuations, obviating the need to solve iterative equations. This modification, together with use of thermostatted ring-polymer molecular dynamics, allows us to test the planetary model on water (gas-phase, liquid, and ice) using the q-TIP4P/F potential surface. The "planetary" fluctuations give a poor approximation to the rotational/librational bands in the infrared spectrum, but a good approximation to the bend and stretch bands, where the fluctuation lineshape is found to be motionally narrowed by the vibrations of the centroid.

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.

PubMed

Willatt, Michael J; Ceriotti, Michele; Althorpe, Stuart C

2018-03-14

Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot be used as a practical method without further approximation. Recently, Smith et al. [J. Chem. Phys. 142, 244112 (2015)] developed a "planetary" model dynamics which conserves the Feynman-Kleinert (FK) approximation to the quantum-Boltzmann distribution. Here, we show that for moderately anharmonic potentials, the planetary dynamics gives a good approximation to Matsubara trajectories on the FK potential surface by decoupling the centroid trajectory from the locally harmonic Matsubara fluctuations, which reduce to a single phase-less fluctuation particle (the "planet"). We also show that the FK effective frequency can be approximated by a direct integral over these fluctuations, obviating the need to solve iterative equations. This modification, together with use of thermostatted ring-polymer molecular dynamics, allows us to test the planetary model on water (gas-phase, liquid, and ice) using the q-TIP4P/F potential surface. The "planetary" fluctuations give a poor approximation to the rotational/librational bands in the infrared spectrum, but a good approximation to the bend and stretch bands, where the fluctuation lineshape is found to be motionally narrowed by the vibrations of the centroid.

[A delayed motor production of open chains of linear strokes presented visually in static and dynamic modes: a comparison between 9 to 11 years old children and adults].

PubMed

Antonova, A A; Absatova, K A; Korneev, A A; Kurgansky, A V

2015-01-01

The production of drawing movements was studied in 29 right-handed children of 9-to-11 years old. The movements were the sequences of horizontal and vertical linear stokes conjoined at right angle (open polygonal chains) referred to throughout the paper as trajectories. The length of a trajectory varied from 4 to 6. The trajectories were presented visually to a subject in static (linedrawing) and dynamic (moving cursor that leaves no trace) modes. The subjects were asked to draw (copy) a trajectory in response to delayed go-signal (short click) as fast as possible without lifting the pen. The production latency time, the average movement duration along a trajectory segment, and overall number of errors committed by a subject during trajectory production were analyzed. A comparison of children's data with similar data in adults (16 subjects) shows the following. First, a substantial reduction in error rate is observed in the age range between 9 and 11 years old for both static and dynamic modes of trajectory presentation, with children of 11 still committing more error than adults. Second, the averaged movement duration shortens with age while the latency time tends to increase. Third, unlike the adults, the children of 9-11 do not show any difference in latency time between static and dynamic modes of visual presentation of trajectories. The difference in trajectory production between adult and children is attributed to the predominant involvement of on-line programming in children and pre-programming in adults.

Flight Dynamics Operations: Methods and Lessons Learned from Space Shuttle Orbit Operations

NASA Technical Reports Server (NTRS)

Cutri-Kohart, Rebecca M.

2011-01-01

The Flight Dynamics Officer is responsible for trajectory maintenance of the Space Shuttle. This paper will cover high level operational considerations, methodology, procedures, and lessons learned involved in performing the functions of orbit and rendezvous Flight Dynamics Officer and leading the team of flight dynamics specialists during different phases of flight. The primary functions that will be address are: onboard state vector maintenance, ground ephemeris maintenance, calculation of ground and spacecraft acquisitions, collision avoidance, burn targeting for the primary mission, rendezvous, deorbit and contingencies, separation sequences, emergency deorbit preparation, mass properties coordination, payload deployment planning, coordination with the International Space Station, and coordination with worldwide trajectory customers. Each of these tasks require the Flight Dynamics Officer to have cognizance of the current trajectory state as well as the impact of future events on the trajectory plan in order to properly analyze and react to real-time changes. Additionally, considerations are made to prepare flexible alternative trajectory plans in the case timeline changes or a systems failure impact the primary plan. The evolution of the methodology, procedures, and techniques used by the Flight Dynamics Officer to perform these tasks will be discussed. Particular attention will be given to how specific Space Shuttle mission and training simulation experiences, particularly off-nominal or unexpected events such as shortened mission durations, tank failures, contingency deorbit, navigation errors, conjunctions, and unexpected payload deployments, have influenced the operational procedures and training for performing Space Shuttle flight dynamics operations over the history of the program. These lessons learned can then be extended to future vehicle trajectory operations.

Steering microtubule shuttle transport with dynamically controlled magnetic fields

DOE PAGES

Mahajan, K. D.; Ruan, G.; Dorcéna, C. J.; ...

2016-03-23

Nanoscale control of matter is critical to the design of integrated nanosystems. Here, we describe a method to dynamically control directionality of microtubule (MT) motion using programmable magnetic fields. MTs are combined with magnetic quantum dots (i.e., MagDots) that are manipulated by external magnetic fields provided by magnetic nanowires. MT shuttles thus undergo both ATP-driven and externally-directed motion with a fluorescence component that permits simultaneous visualization of shuttle motion. This technology is used to alter the trajectory of MTs in motion and to pin MT motion. Ultimately, such an approach could be used to evaluate the MT-kinesin transport system andmore » could serve as the basis for improved lab-on-a-chip technologies based on MT transport.« less

Phase separation and large deviations of lattice active matter

NASA Astrophysics Data System (ADS)

Whitelam, Stephen; Klymko, Katherine; Mandal, Dibyendu

2018-04-01

Off-lattice active Brownian particles form clusters and undergo phase separation even in the absence of attractions or velocity-alignment mechanisms. Arguments that explain this phenomenon appeal only to the ability of particles to move persistently in a direction that fluctuates, but existing lattice models of hard particles that account for this behavior do not exhibit phase separation. Here we present a lattice model of active matter that exhibits motility-induced phase separation in the absence of velocity alignment. Using direct and rare-event sampling of dynamical trajectories, we show that clustering and phase separation are accompanied by pronounced fluctuations of static and dynamic order parameters. This model provides a complement to off-lattice models for the study of motility-induced phase separation.

Unravelling the dynamical origin of below- and near-threshold harmonic generation of H 2 + in an intense NIR laser field

DOE PAGES

Heslar, John; Chu, Shih-I.

2016-11-24

Recently, the study of near- and below- threshold regime harmonics as a potential source of intense coherent vacuum-ultraviolet radiation has received considerable attention. However, the dynamical origin of these lower harmonics, particularly for the molecular systems, is less understood and largely unexplored. Here we perform the first fully ab initio and high precision 3D quantum study of the below- and near-threshold harmonic generation of H 2 + molecules in an intense 800-nm near-infrared (NIR) laser field. Furthermore, combining with a synchrosqueezing transform of the quantum time-frequency spectrum and an extended semiclassical analysis, we explore in-depth the roles of various quantummore » trajectories, including short- and long trajectories, multiphoton trajectories, resonance-enhanced trajectories, and multiple rescattering trajectories of the below- and near- threshold harmonic generation processes. Our results shed new light on the dynamical origin of the below- and near-threshold harmonic generation and various quantum trajectories for diatomic molecules for the first time.« less

Optimizing Likelihood Models for Particle Trajectory Segmentation in Multi-State Systems.

PubMed

Young, Dylan Christopher; Scrimgeour, Jan

2018-06-19

Particle tracking offers significant insight into the molecular mechanics that govern the behav- ior of living cells. The analysis of molecular trajectories that transition between different motive states, such as diffusive, driven and tethered modes, is of considerable importance, with even single trajectories containing significant amounts of information about a molecule's environment and its interactions with cellular structures. Hidden Markov models (HMM) have been widely adopted to perform the segmentation of such complex tracks. In this paper, we show that extensive analysis of hidden Markov model outputs using data derived from multi-state Brownian dynamics simulations can be used both for the optimization of the likelihood models used to describe the states of the system and for characterization of the technique's failure mechanisms. This analysis was made pos- sible by the implementation of parallelized adaptive direct search algorithm on a Nvidia graphics processing unit. This approach provides critical information for the visualization of HMM failure and successful design of particle tracking experiments where trajectories contain multiple mobile states. © 2018 IOP Publishing Ltd.

Characteristics of trajectory in the migration of Amoeba proteus.

PubMed

Miyoshi, Hiromi; Masaki, Noritaka; Tsuchiya, Yoshimi

2003-01-01

We investigated the behavior of migration of Amoeba proteus in an isotropic environment. We found that the trajectory in the migration of A. proteus is smooth in the observation time of 500-1000 s, but its migration every second (the cell velocity) on the trajectory randomly changes. Stochastic analysis of the cell velocity and the turn angle of the trajectory has shown that the histograms of the both variables well fit to Gaussian curves. Supposing a simple model equation for the cell motion, we have estimated the motive force of the migrating cell, which is of the order of piconewton. Furthermore, we have found that the cell velocity and the turn angle have a negative cross-correlation coefficient, which suggests that the amoeba explores better environment by changing frequently its migrating direction at a low speed and it moves rectilinearly to the best environment at a high speed. On the other hand, the model equation has simulated the negative correlation between the cell velocity and the turn angle. This indicates that the apparently rational behavior comes from intrinsic characteristics in the dynamical system where the motive force is not torquelike.

Biased Brownian dynamics for rate constant calculation.

PubMed

Zou, G; Skeel, R D; Subramaniam, S

2000-08-01

An enhanced sampling method-biased Brownian dynamics-is developed for the calculation of diffusion-limited biomolecular association reaction rates with high energy or entropy barriers. Biased Brownian dynamics introduces a biasing force in addition to the electrostatic force between the reactants, and it associates a probability weight with each trajectory. A simulation loses weight when movement is along the biasing force and gains weight when movement is against the biasing force. The sampling of trajectories is then biased, but the sampling is unbiased when the trajectory outcomes are multiplied by their weights. With a suitable choice of the biasing force, more reacted trajectories are sampled. As a consequence, the variance of the estimate is reduced. In our test case, biased Brownian dynamics gives a sevenfold improvement in central processing unit (CPU) time with the choice of a simple centripetal biasing force.

Effects of zero point vibration on the reaction dynamics of water dimer cations following ionization.

PubMed

Tachikawa, Hiroto

2017-06-30

Reactions of water dimer cation (H2O)2+ following ionization have been investigated by means of a direct ab initio molecular dynamics method. In particular, the effects of zero point vibration and zero point energy (ZPE) on the reaction mechanism were considered in this work. Trajectories were run on two electronic potential energy surfaces (PESs) of (H2O)2+: ground state ( 2 A″-like state) and the first excited state ( 2 A'-like state). All trajectories on the ground-state PES lead to the proton-transferred product: H 2 O + (Wd)-H 2 O(Wa) → OH(Wd)-H 3 O + (Wa), where Wd and Wa refer to the proton donor and acceptor water molecules, respectively. Time of proton transfer (PT) varied widely from 15 to 40 fs (average time of PT = 30.9 fs). The trajectories on the excited-state PES gave two products: an intermediate complex with a face-to-face structure (H 2 O-OH 2 ) + and a PT product. However, the proton was transferred to the opposite direction, and the reverse PT was found on the excited-state PES: H 2 O(Wd)-H 2 O + (Wa) → H 3 O + (Wd)-OH(Wa). This difference occurred because the ionizing water molecule in the dimer switched between the ground and excited states. The reaction mechanism of (H2O)2+ and the effects of ZPE are discussed on the basis of the results. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

The direction of bilateral transfer depends on the performance parameter.

PubMed

Pan, Zhujun; van Gemmert, Arend W A

2013-10-01

To acquire a more comprehensive understanding of the learning benefits associated with bilateral transfer and to gain knowledge of possible mechanisms behind bilateral transfer, we investigated the transfer direction of several parameters which are assumed to represent important features of movement control in a visuo-motor task. During the study, participants learned a multidirectional point-to-point drawing task in which the visual feedback was rotated 45° and the gain was increased. Performance changes of the untrained hand in movement time, trajectory length, normalized jerk, initial direction error, ratio of the primary sub-movement time to the total movement time, and the accuracy of the aiming movement after the primary sub-movement were investigated as indices of learning from bilateral transfer. The results showed that performance parameters related to the initial production of the movement, such as the initial direction, ratio of primary sub-movement to the total movement time, and movement accuracy after the primary sub-movement, only transferred to the non-dominant, while hand performance variables related to the overall outcome, such as movement duration, movement smoothness, and trajectory length, transferred in both directions. The findings of the current study support the basic principle of the "dynamic dominance model" because it is suggested that overall improvements in the non-dominant system are controlled by trajectory parameters in visuo-motor tasks, which resulted in transference of the afore mentioned production parameters to rather occur to the non-dominant hand as opposed to transference to the dominant hand. Published by Elsevier B.V.

Fast optimization of glide vehicle reentry trajectory based on genetic algorithm

NASA Astrophysics Data System (ADS)

Jia, Jun; Dong, Ruixing; Yuan, Xuejun; Wang, Chuangwei

2018-02-01

An optimization method of reentry trajectory based on genetic algorithm is presented to meet the need of reentry trajectory optimization for glide vehicle. The dynamic model for the glide vehicle during reentry period is established. Considering the constraints of heat flux, dynamic pressure, overload etc., the optimization of reentry trajectory is investigated by utilizing genetic algorithm. The simulation shows that the method presented by this paper is effective for the optimization of reentry trajectory of glide vehicle. The efficiency and speed of this method is comparative with the references. Optimization results meet all constraints, and the on-line fast optimization is potential by pre-processing the offline samples.

A Method for Extracting the Free Energy Surface and Conformational Dynamics of Fast-Folding Proteins from Single Molecule Photon Trajectories

PubMed Central

2015-01-01

Single molecule fluorescence spectroscopy holds the promise of providing direct measurements of protein folding free energy landscapes and conformational motions. However, fulfilling this promise has been prevented by technical limitations, most notably, the difficulty in analyzing the small packets of photons per millisecond that are typically recorded from individual biomolecules. Such limitation impairs the ability to accurately determine conformational distributions and resolve sub-millisecond processes. Here we develop an analytical procedure for extracting the conformational distribution and dynamics of fast-folding proteins directly from time-stamped photon arrival trajectories produced by single molecule FRET experiments. Our procedure combines the maximum likelihood analysis originally developed by Gopich and Szabo with a statistical mechanical model that describes protein folding as diffusion on a one-dimensional free energy surface. Using stochastic kinetic simulations, we thoroughly tested the performance of the method in identifying diverse fast-folding scenarios, ranging from two-state to one-state downhill folding, as a function of relevant experimental variables such as photon count rate, amount of input data, and background noise. The tests demonstrate that the analysis can accurately retrieve the original one-dimensional free energy surface and microsecond folding dynamics in spite of the sub-megahertz photon count rates and significant background noise levels of current single molecule fluorescence experiments. Therefore, our approach provides a powerful tool for the quantitative analysis of single molecule FRET experiments of fast protein folding that is also potentially extensible to the analysis of any other biomolecular process governed by sub-millisecond conformational dynamics. PMID:25988351

A Method for Extracting the Free Energy Surface and Conformational Dynamics of Fast-Folding Proteins from Single Molecule Photon Trajectories.

PubMed

Ramanathan, Ravishankar; Muñoz, Victor

2015-06-25

Single molecule fluorescence spectroscopy holds the promise of providing direct measurements of protein folding free energy landscapes and conformational motions. However, fulfilling this promise has been prevented by technical limitations, most notably, the difficulty in analyzing the small packets of photons per millisecond that are typically recorded from individual biomolecules. Such limitation impairs the ability to accurately determine conformational distributions and resolve sub-millisecond processes. Here we develop an analytical procedure for extracting the conformational distribution and dynamics of fast-folding proteins directly from time-stamped photon arrival trajectories produced by single molecule FRET experiments. Our procedure combines the maximum likelihood analysis originally developed by Gopich and Szabo with a statistical mechanical model that describes protein folding as diffusion on a one-dimensional free energy surface. Using stochastic kinetic simulations, we thoroughly tested the performance of the method in identifying diverse fast-folding scenarios, ranging from two-state to one-state downhill folding, as a function of relevant experimental variables such as photon count rate, amount of input data, and background noise. The tests demonstrate that the analysis can accurately retrieve the original one-dimensional free energy surface and microsecond folding dynamics in spite of the sub-megahertz photon count rates and significant background noise levels of current single molecule fluorescence experiments. Therefore, our approach provides a powerful tool for the quantitative analysis of single molecule FRET experiments of fast protein folding that is also potentially extensible to the analysis of any other biomolecular process governed by sub-millisecond conformational dynamics.

Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments

PubMed Central

De Paris, Renata; Quevedo, Christian V.; Ruiz, Duncan D.; Norberto de Souza, Osmar; Barros, Rodrigo C.

2015-01-01

Molecular dynamics simulations of protein receptors have become an attractive tool for rational drug discovery. However, the high computational cost of employing molecular dynamics trajectories in virtual screening of large repositories threats the feasibility of this task. Computational intelligence techniques have been applied in this context, with the ultimate goal of reducing the overall computational cost so the task can become feasible. Particularly, clustering algorithms have been widely used as a means to reduce the dimensionality of molecular dynamics trajectories. In this paper, we develop a novel methodology for clustering entire trajectories using structural features from the substrate-binding cavity of the receptor in order to optimize docking experiments on a cloud-based environment. The resulting partition was selected based on three clustering validity criteria, and it was further validated by analyzing the interactions between 20 ligands and a fully flexible receptor (FFR) model containing a 20 ns molecular dynamics simulation trajectory. Our proposed methodology shows that taking into account features of the substrate-binding cavity as input for the k-means algorithm is a promising technique for accurately selecting ensembles of representative structures tailored to a specific ligand. PMID:25873944

Goddard trajectory determination subsystem: Mathematical specifications

NASA Technical Reports Server (NTRS)

Wagner, W. E. (Editor); Velez, C. E. (Editor)

1972-01-01

The mathematical specifications of the Goddard trajectory determination subsystem of the flight dynamics system are presented. These specifications include the mathematical description of the coordinate systems, dynamic and measurement model, numerical integration techniques, and statistical estimation concepts.

Extending Bell's beables to encompass dissipation, decoherence, and the quantum-to-classical transition through quantum trajectories

NASA Astrophysics Data System (ADS)

Lorenzen, F.; de Ponte, M. A.; Moussa, M. H. Y.

2009-09-01

In this paper, employing the Itô stochastic Schrödinger equation, we extend Bell’s beable interpretation of quantum mechanics to encompass dissipation, decoherence, and the quantum-to-classical transition through quantum trajectories. For a particular choice of the source of stochasticity, the one leading to a dissipative Lindblad-type correction to the Hamiltonian dynamics, we find that the diffusive terms in Nelsons stochastic trajectories are naturally incorporated into Bohm’s causal dynamics, yielding a unified Bohm-Nelson theory. In particular, by analyzing the interference between quantum trajectories, we clearly identify the decoherence time, as estimated from the quantum formalism. We also observe the quantum-to-classical transition in the convergence of the infinite ensemble of quantum trajectories to their classical counterparts. Finally, we show that our extended beables circumvent the problems in Bohm’s causal dynamics regarding stationary states in quantum mechanics.

Trajectory tracking control for underactuated stratospheric airship

NASA Astrophysics Data System (ADS)

Zheng, Zewei; Huo, Wei; Wu, Zhe

2012-10-01

Stratospheric airship is a new kind of aerospace system which has attracted worldwide developing interests for its broad application prospects. Based on the trajectory linearization control (TLC) theory, a novel trajectory tracking control method for an underactuated stratospheric airship is presented in this paper. Firstly, the TLC theory is described sketchily, and the dynamic model of the stratospheric airship is introduced with kinematics and dynamics equations. Then, the trajectory tracking control strategy is deduced in detail. The designed control system possesses a cascaded structure which consists of desired attitude calculation, position control loop and attitude control loop. Two sub-loops are designed for the position and attitude control loops, respectively, including the kinematics control loop and dynamics control loop. Stability analysis shows that the controlled closed-loop system is exponentially stable. Finally, simulation results for the stratospheric airship to track typical trajectories are illustrated to verify effectiveness of the proposed approach.

Advanced launch system trajectory optimization using suboptimal control

NASA Technical Reports Server (NTRS)

Shaver, Douglas A.; Hull, David G.

1993-01-01

The maximum-final mass trajectory of a proposed configuration of the Advanced Launch System is presented. A model for the two-stage rocket is given; the optimal control problem is formulated as a parameter optimization problem; and the optimal trajectory is computed using a nonlinear programming code called VF02AD. Numerical results are presented for the controls (angle of attack and velocity roll angle) and the states. After the initial rotation, the angle of attack goes to a positive value to keep the trajectory as high as possible, returns to near zero to pass through the transonic regime and satisfy the dynamic pressure constraint, returns to a positive value to keep the trajectory high and to take advantage of minimum drag at positive angle of attack due to aerodynamic shading of the booster, and then rolls off to negative values to satisfy the constraints. Because the engines cannot be throttled, the maximum dynamic pressure occurs at a single point; there is no maximum dynamic pressure subarc. To test approximations for obtaining analytical solutions for guidance, two additional optimal trajectories are computed: one using untrimmed aerodynamics and one using no atmospheric effects except for the dynamic pressure constraint. It is concluded that untrimmed aerodynamics has a negligible effect on the optimal trajectory and that approximate optimal controls should be able to be obtained by treating atmospheric effects as perturbations.

Development of a video image-based QA system for the positional accuracy of dynamic tumor tracking irradiation in the Vero4DRT system.

PubMed

Ebe, Kazuyu; Sugimoto, Satoru; Utsunomiya, Satoru; Kagamu, Hiroshi; Aoyama, Hidefumi; Court, Laurence; Tokuyama, Katsuichi; Baba, Ryuta; Ogihara, Yoshisada; Ichikawa, Kosuke; Toyama, Joji

2015-08-01

To develop and evaluate a new video image-based QA system, including in-house software, that can display a tracking state visually and quantify the positional accuracy of dynamic tumor tracking irradiation in the Vero4DRT system. Sixteen trajectories in six patients with pulmonary cancer were obtained with the ExacTrac in the Vero4DRT system. Motion data in the cranio-caudal direction (Y direction) were used as the input for a programmable motion table (Quasar). A target phantom was placed on the motion table, which was placed on the 2D ionization chamber array (MatriXX). Then, the 4D modeling procedure was performed on the target phantom during a reproduction of the patient's tumor motion. A substitute target with the patient's tumor motion was irradiated with 6-MV x-rays under the surrogate infrared system. The 2D dose images obtained from the MatriXX (33 frames/s; 40 s) were exported to in-house video-image analyzing software. The absolute differences in the Y direction between the center of the exposed target and the center of the exposed field were calculated. Positional errors were observed. The authors' QA results were compared to 4D modeling function errors and gimbal motion errors obtained from log analyses in the ExacTrac to verify the accuracy of their QA system. The patients' tumor motions were evaluated in the wave forms, and the peak-to-peak distances were also measured to verify their reproducibility. Thirteen of sixteen trajectories (81.3%) were successfully reproduced with Quasar. The peak-to-peak distances ranged from 2.7 to 29.0 mm. Three trajectories (18.7%) were not successfully reproduced due to the limited motions of the Quasar. Thus, 13 of 16 trajectories were summarized. The mean number of video images used for analysis was 1156. The positional errors (absolute mean difference + 2 standard deviation) ranged from 0.54 to 1.55 mm. The error values differed by less than 1 mm from 4D modeling function errors and gimbal motion errors in the ExacTrac log analyses (n = 13). The newly developed video image-based QA system, including in-house software, can analyze more than a thousand images (33 frames/s). Positional errors are approximately equivalent to those in ExacTrac log analyses. This system is useful for the visual illustration of the progress of the tracking state and for the quantification of positional accuracy during dynamic tumor tracking irradiation in the Vero4DRT system.

Chaotic trajectories in the standard map. The concept of anti-integrability

NASA Astrophysics Data System (ADS)

Aubry, Serge; Abramovici, Gilles

1990-07-01

A rigorous proof is given in the standard map (associated with a Frenkel-Kontorowa model) for the existence of chaotic trajectories with unbounded momenta for large enough coupling constant k > k0. These chaotic trajectories (with finite entropy per site) are coded by integer sequences { mi} such that the sequence bi = |m i+1 + m i-1-2m i| be bounded by some integer b. The bound k0 in k depends on b and can be lowered for coding sequences { mi} fulfilling more restrictive conditions. The obtained chaotic trajectories correspond to stationary configurations of the Frenkel-Kontorowa model with a finite (non-zero) photon gap (called gap parameter in dimensionless units). This property implies that the trajectory (or the configuration { ui}) can be uniquely continued as a uniformly continuous function of the model parameter k in some neighborhood of the initial configuration. A non-zero gap parameter implies that the Lyapunov coefficient is strictly positive (when it is defined). In addition, the existence of dilating and contracting manifolds is proven for these chaotic trajectories. “Exotic” trajectories such as ballistic trajectories are also proven to exist as a consequence of these theorems. The concept of anti-integrability emerges from these theorems. In the anti-integrable limit which can be only defined for a discrete time dynamical system, the coordinates of the trajectory at time i do not depend on the coordinates at time i - 1. Thus, at this singular limit, the existence of chaotic trajectories is trivial and the dynamical system reduces to a Bernoulli shift. It is well known that the KAM tori of symplectic dynamical originates by continuity from the invariant tori which exists in the integrible limit (under certain conditions). In a similar way, it appears that the chaotic trajectories of dynamical systems originate by continuity from those which exists at the anti-integrable limits (also under certain conditions).

Computing by robust transience: How the fronto-parietal network performs sequential category-based decisions

PubMed Central

Chaisangmongkon, Warasinee; Swaminathan, Sruthi K.; Freedman, David J.; Wang, Xiao-Jing

2017-01-01

Summary Decision making involves dynamic interplay between internal judgements and external perception, which has been investigated in delayed match-to-category (DMC) experiments. Our analysis of neural recordings shows that, during DMC tasks, LIP and PFC neurons demonstrate mixed, time-varying, and heterogeneous selectivity, but previous theoretical work has not established the link between these neural characteristics and population-level computations. We trained a recurrent network model to perform DMC tasks and found that the model can remarkably reproduce key features of neuronal selectivity at the single-neuron and population levels. Analysis of the trained networks elucidates that robust transient trajectories of the neural population are the key driver of sequential categorical decisions. The directions of trajectories are governed by network self-organized connectivity, defining a ‘neural landscape’, consisting of a task-tailored arrangement of slow states and dynamical tunnels. With this model, we can identify functionally-relevant circuit motifs and generalize the framework to solve other categorization tasks. PMID:28334612

Redundancy, Self-Motion, and Motor Control

PubMed Central

Martin, V.; Scholz, J. P.; Schöner, G.

2011-01-01

Outside the laboratory, human movement typically involves redundant effector systems. How the nervous system selects among the task-equivalent solutions may provide insights into how movement is controlled. We propose a process model of movement generation that accounts for the kinematics of goal-directed pointing movements performed with a redundant arm. The key element is a neuronal dynamics that generates a virtual joint trajectory. This dynamics receives input from a neuronal timer that paces end-effector motion along its path. Within this dynamics, virtual joint velocity vectors that move the end effector are dynamically decoupled from velocity vectors that do not. Moreover, the sensed real joint configuration is coupled back into this neuronal dynamics, updating the virtual trajectory so that it yields to task-equivalent deviations from the dynamic movement plan. Experimental data from participants who perform in the same task setting as the model are compared in detail to the model predictions. We discover that joint velocities contain a substantial amount of self-motion that does not move the end effector. This is caused by the low impedance of muscle joint systems and by coupling among muscle joint systems due to multiarticulatory muscles. Back-coupling amplifies the induced control errors. We establish a link between the amount of self-motion and how curved the end-effector path is. We show that models in which an inverse dynamics cancels interaction torques predict too little self-motion and too straight end-effector paths. PMID:19718817

Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: Application to the photodissociation dynamics of NOCl

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

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

2014-03-14

The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneouslymore » integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics.« less

Experimental characterization of collision avoidance in pedestrian dynamics

NASA Astrophysics Data System (ADS)

Parisi, Daniel R.; Negri, Pablo A.; Bruno, Luciana

2016-08-01

In the present paper, the avoidance behavior of pedestrians was characterized by controlled experiments. Several conflict situations were studied considering different flow rates and group sizes in crossing and head-on configurations. Pedestrians were recorded from above, and individual two-dimensional trajectories of their displacement were recovered after image processing. Lateral swaying amplitude and step lengths were measured for free pedestrians, obtaining similar values to the ones reported in the literature. Minimum avoidance distances were computed in two-pedestrian experiments. In the case of one pedestrian dodging an arrested one, the avoidance distance did not depend on the relative orientation of the still pedestrian with respect to the direction of motion of the first. When both pedestrians were moving, the avoidance distance in a perpendicular encounter was longer than the one obtained during a head-on approach. It was found that the mean curvature of the trajectories was linearly anticorrelated with the mean speed. Furthermore, two common avoidance maneuvers, stopping and steering, were defined from the analysis of the acceleration and curvature in single trajectories. Interestingly, it was more probable to observe steering events than stopping ones, also the probability of simultaneous steering and stopping occurrences was negligible. The results obtained in this paper can be used to validate and calibrate pedestrian dynamics models.

Transition paths of Met-enkephalin from Markov state modeling of a molecular dynamics trajectory.

PubMed

Banerjee, Rahul; Cukier, Robert I

2014-03-20

Conformational states and their interconversion pathways of the zwitterionic form of the pentapeptide Met-enkephalin (MetEnk) are identified. An explicit solvent molecular dynamics (MD) trajectory is used to construct a Markov state model (MSM) based on dihedral space clustering of the trajectory, and transition path theory (TPT) is applied to identify pathways between open and closed conformers. In the MD trajectory, only four of the eight backbone dihedrals exhibit bistable behavior. Defining a conformer as the string XXXX with X = "+" or "-" denoting, respectively, positive or negative values of a given dihedral angle and obtaining the populations of these conformers shows that only four conformers are highly populated, implying a strong correlation among these dihedrals. Clustering in dihedral space to construct the MSM finds the same four bistable dihedral angles. These state populations are very similar to those found directly from the MD trajectory. TPT is used to obtain pathways, parametrized by committor values, in dihedral state space that are followed in transitioning from closed to open states. Pathway costs are estimated by introducing a kinetics-based procedure that orders pathways from least (shortest) to greater cost paths. The least costly pathways in dihedral space are found to only involve the same XXXX set of dihedral angles, and the conformers accessed in the closed to open transition pathways are identified. For these major pathways, a correlation between reaction path progress (committors) and the end-to-end distance is identified. A dihedral space principal component analysis of the MD trajectory shows that the first three modes capture most of the overall fluctuation, and pick out the same four dihedrals having essentially all the weight in those modes. A MSM based on root-mean-square backbone clustering was also carried out, with good agreement found with dihedral clustering for the static information, but with results that differ significantly for the pathway analysis.

Quantum trajectory analysis of multimode subsystem-bath dynamics.

PubMed

Wyatt, Robert E; Na, Kyungsun

2002-01-01

The dynamics of a swarm of quantum trajectories is investigated for systems involving the interaction of an active mode (the subsystem) with an M-mode harmonic reservoir (the bath). Equations of motion for the position, velocity, and action function for elements of the probability fluid are integrated in the Lagrangian (moving with the fluid) picture of quantum hydrodynamics. These fluid elements are coupled through the Bohm quantum potential and as a result evolve as a correlated ensemble. Wave function synthesis along the trajectories permits an exact description of the quantum dynamics for the evolving probability fluid. The approach is fully quantum mechanical and does not involve classical or semiclassical approximations. Computational results are presented for three systems involving the interaction on an active mode with M=1, 10, and 15 bath modes. These results include configuration space trajectory evolution, flux analysis of the evolving ensemble, wave function synthesis along trajectories, and energy partitioning along specific trajectories. These results demonstrate the feasibility of using a small number of quantum trajectories to obtain accurate quantum results on some types of open quantum systems that are not amenable to standard quantum approaches involving basis set expansions or Eulerian space-fixed grids.

Between “design” and “bricolage”: Genetic networks, levels of selection, and adaptive evolution

PubMed Central

Wilkins, Adam S.

2007-01-01

The extent to which “developmental constraints” in complex organisms restrict evolutionary directions remains contentious. Yet, other forms of internal constraint, which have received less attention, may also exist. It will be argued here that a set of partial constraints below the level of phenotypes, those involving genes and molecules, influences and channels the set of possible evolutionary trajectories. At the top-most organizational level there are the genetic network modules, whose operations directly underlie complex morphological traits. The properties of these network modules, however, have themselves been set by the evolutionary history of the component genes and their interactions. Characterization of the components, structures, and operational dynamics of specific genetic networks should lead to a better understanding not only of the morphological traits they underlie but of the biases that influence the directions of evolutionary change. Furthermore, such knowledge may permit assessment of the relative degrees of probability of short evolutionary trajectories, those on the microevolutionary scale. In effect, a “network perspective” may help transform evolutionary biology into a scientific enterprise with greater predictive capability than it has hitherto possessed. PMID:17494754

Between "design" and "bricolage": genetic networks, levels of selection, and adaptive evolution.

PubMed

Wilkins, Adam S

2007-05-15

The extent to which "developmental constraints" in complex organisms restrict evolutionary directions remains contentious. Yet, other forms of internal constraint, which have received less attention, may also exist. It will be argued here that a set of partial constraints below the level of phenotypes, those involving genes and molecules, influences and channels the set of possible evolutionary trajectories. At the top-most organizational level there are the genetic network modules, whose operations directly underlie complex morphological traits. The properties of these network modules, however, have themselves been set by the evolutionary history of the component genes and their interactions. Characterization of the components, structures, and operational dynamics of specific genetic networks should lead to a better understanding not only of the morphological traits they underlie but of the biases that influence the directions of evolutionary change. Furthermore, such knowledge may permit assessment of the relative degrees of probability of short evolutionary trajectories, those on the microevolutionary scale. In effect, a "network perspective" may help transform evolutionary biology into a scientific enterprise with greater predictive capability than it has hitherto possessed.

IRVE-II Post-Flight Trajectory Reconstruction

NASA Technical Reports Server (NTRS)

O'Keefe, Stephen A.; Bose, David M.

2010-01-01

NASA s Inflatable Re-entry Vehicle Experiment (IRVE) II successfully demonstrated an inflatable aerodynamic decelerator after being launched aboard a sounding rocket from Wallops Flight Facility (WFF). Preliminary day of flight data compared well with pre-flight Monte Carlo analysis, and a more complete trajectory reconstruction performed with an Extended Kalman Filter (EKF) approach followed. The reconstructed trajectory and comparisons to an attitude solution provided by NASA Sounding Rocket Operations Contract (NSROC) personnel at WFF are presented. Additional comparisons are made between the reconstructed trajectory and pre and post-flight Monte Carlo trajectory predictions. Alternative observations of the trajectory are summarized which leverage flight accelerometer measurements, the pre-flight aerodynamic database, and on-board flight video. Finally, analysis of the payload separation and aeroshell deployment events are presented. The flight trajectory is reconstructed to fidelity sufficient to assess overall project objectives related to flight dynamics and overall, IRVE-II flight dynamics are in line with expectations

Nonlinear dynamic analysis and optimal trajectory planning of a high-speed macro-micro manipulator

NASA Astrophysics Data System (ADS)

Yang, Yi-ling; Wei, Yan-ding; Lou, Jun-qiang; Fu, Lei; Zhao, Xiao-wei

2017-09-01

This paper reports the nonlinear dynamic modeling and the optimal trajectory planning for a flexure-based macro-micro manipulator, which is dedicated to the large-scale and high-speed tasks. In particular, a macro- micro manipulator composed of a servo motor, a rigid arm and a compliant microgripper is focused. Moreover, both flexure hinges and flexible beams are considered. By combining the pseudorigid-body-model method, the assumed mode method and the Lagrange equation, the overall dynamic model is derived. Then, the rigid-flexible-coupling characteristics are analyzed by numerical simulations. After that, the microscopic scale vibration excited by the large-scale motion is reduced through the trajectory planning approach. Especially, a fitness function regards the comprehensive excitation torque of the compliant microgripper is proposed. The reference curve and the interpolation curve using the quintic polynomial trajectories are adopted. Afterwards, an improved genetic algorithm is used to identify the optimal trajectory by minimizing the fitness function. Finally, the numerical simulations and experiments validate the feasibility and the effectiveness of the established dynamic model and the trajectory planning approach. The amplitude of the residual vibration reduces approximately 54.9%, and the settling time decreases 57.1%. Therefore, the operation efficiency and manipulation stability are significantly improved.

Direct adaptive control of manipulators in Cartesian space

NASA Technical Reports Server (NTRS)

Seraji, H.

1987-01-01

A new adaptive-control scheme for direct control of manipulator end effector to achieve trajectory tracking in Cartesian space is developed in this article. The control structure is obtained from linear multivariable theory and is composed of simple feedforward and feedback controllers and an auxiliary input. The direct adaptation laws are derived from model reference adaptive control theory and are not based on parameter estimation of the robot model. The utilization of adaptive feedforward control and the inclusion of auxiliary input are novel features of the present scheme and result in improved dynamic performance over existing adaptive control schemes. The adaptive controller does not require the complex mathematical model of the robot dynamics or any knowledge of the robot parameters or the payload, and is computationally fast for on-line implementation with high sampling rates. The control scheme is applied to a two-link manipulator for illustration.

Atomic Scale Imaging of Nucleation and Growth Trajectories of an Interfacial Bismuth Nanodroplet.

PubMed

Li, Yingxuan; Bunes, Benjamin R; Zang, Ling; Zhao, Jie; Li, Yan; Zhu, Yunqing; Wang, Chuanyi

2016-02-23

Because of the lack of experimental evidence, much confusion still exists on the nucleation and growth dynamics of a nanostructure, particularly of metal. The situation is even worse for nanodroplets because it is more difficult to induce the formation of a nanodroplet while imaging the dynamic process with atomic resolution. Here, taking advantage of an electron beam to induce the growth of Bi nanodroplets on a SrBi2Ta2O9 platelet under a high resolution transmission electron microscope (HRTEM), we directly observed the detailed growth pathways of Bi nanodroplets from the earliest stage of nucleation that were previously inaccessible. Atomic scale imaging reveals that the dynamics of nucleation involves a much more complex trajectory than previously predicted based on classical nucleation theory (CNT). The monatomic Bi layer was first formed in the nucleation process, which induced the formation of the prenucleated clusters. Following that, critical nuclei for the nanodroplets formed both directly from the addition of atoms to the prenucleated clusters by the classical growth process and indirectly through transformation of an intermediate liquid film based on the Stranski-Krastanov growth mode, in which the liquid film was induced by the self-assembly of the prenucleated clusters. Finally, the growth of the Bi nanodroplets advanced through the classical pathway and sudden droplet coalescence. This study allows us to visualize the critical steps in the nucleation process of an interfacial nanodroplet, which suggests a revision of the perspective of CNT.

Fourier decomposition of spatial localization errors reveals an idiotropic dominance of an internal model of gravity.

PubMed

De Sá Teixeira, Nuno Alexandre

2014-12-01

Given its conspicuous nature, gravity has been acknowledged by several research lines as a prime factor in structuring the spatial perception of one's environment. One such line of enquiry has focused on errors in spatial localization aimed at the vanishing location of moving objects - it has been systematically reported that humans mislocalize spatial positions forward, in the direction of motion (representational momentum) and downward in the direction of gravity (representational gravity). Moreover, spatial localization errors were found to evolve dynamically with time in a pattern congruent with an anticipated trajectory (representational trajectory). The present study attempts to ascertain the degree to which vestibular information plays a role in these phenomena. Human observers performed a spatial localization task while tilted to varying degrees and referring to the vanishing locations of targets moving along several directions. A Fourier decomposition of the obtained spatial localization errors revealed that although spatial errors were increased "downward" mainly along the body's longitudinal axis (idiotropic dominance), the degree of misalignment between the latter and physical gravity modulated the time course of the localization responses. This pattern is surmised to reflect increased uncertainty about the internal model when faced with conflicting cues regarding the perceived "downward" direction.

Monte Carlo sampling in diffusive dynamical systems

NASA Astrophysics Data System (ADS)

Tapias, Diego; Sanders, David P.; Altmann, Eduardo G.

2018-05-01

We introduce a Monte Carlo algorithm to efficiently compute transport properties of chaotic dynamical systems. Our method exploits the importance sampling technique that favors trajectories in the tail of the distribution of displacements, where deviations from a diffusive process are most prominent. We search for initial conditions using a proposal that correlates states in the Markov chain constructed via a Metropolis-Hastings algorithm. We show that our method outperforms the direct sampling method and also Metropolis-Hastings methods with alternative proposals. We test our general method through numerical simulations in 1D (box-map) and 2D (Lorentz gas) systems.

Communication: Coordinate-dependent diffusivity from single molecule trajectories

NASA Astrophysics Data System (ADS)

Berezhkovskii, Alexander M.; Makarov, Dmitrii E.

2017-11-01

Single-molecule observations of biomolecular folding are commonly interpreted using the model of one-dimensional diffusion along a reaction coordinate, with a coordinate-independent diffusion coefficient. Recent analysis, however, suggests that more general models are required to account for single-molecule measurements performed with high temporal resolution. Here, we consider one such generalization: a model where the diffusion coefficient can be an arbitrary function of the reaction coordinate. Assuming Brownian dynamics along this coordinate, we derive an exact expression for the coordinate-dependent diffusivity in terms of the splitting probability within an arbitrarily chosen interval and the mean transition path time between the interval boundaries. This formula can be used to estimate the effective diffusion coefficient along a reaction coordinate directly from single-molecule trajectories.

Dynamics and Stability of Acoustic Wavefronts in the Ocean

DTIC Science & Technology

2011-09-01

developed to solve the eikonal equation and calculate wavefront and ray trajectory displacements, which are required to be small over a correlation length...with a direct modeling of acoustic wavefronts in the ocean through numerical solution of the eikonal equation lies in the eikonal (and acoustic...travel time) being a multi-valued function of position. A number of computational approaches to solve the eikonal equation without ray tracing have been

Kepler orbits in the Stokesian sedimentation of discs

NASA Astrophysics Data System (ADS)

Chajwa, Rahul; Menon, Narayanan; Ramaswamy, Sriram

We study experimentally the settling dynamics of a pair of falling discs in a viscous fluid (Re 10-4), in a quasi-two-dimensional geometry with the vector normal to the discs, and the trajectory of the centres of the discs, lying in a plane. For initial conditions that are symmetric about the settling direction, we find periodic or scattering orbits of the settling pair [S. Jung et al., PRE 74, 035302 (2006)], and account for these in a purely far-field analysis [S. Kim, Int J Multiphase Flow 11, 699 (1985)]. In particular, we show that the problem of a symmetrically settling pair of spheroids can be mapped to the Kepler two-body problem. The solution to this problem gives a sharp transition between bound and scattering trajectories which is consistent with experimental observations. For initial conditions where the motions of the particles are not symmetric about the settling direction, we obtain yet another separatrix between full rotations and periodic oscillations which we study within an effective Hamiltonian description of this inertialess and entirely dissipative dynamical system. Present addresses - RC: ICTS-TIFR, Hessarghatta, Bengaluru 560 089; NM: Physics Department, UMass Amherst MA 01003; SR: Dept of Physics, IISc, Bengaluru 560 012 SR was supported in part by a J C Bose Fellowship of the SERB, India.

An adaptive Cartesian control scheme for manipulators

NASA Technical Reports Server (NTRS)

Seraji, H.

1987-01-01

A adaptive control scheme for direct control of manipulator end-effectors to achieve trajectory tracking in Cartesian space is developed. The control structure is obtained from linear multivariable theory and is composed of simple feedforward and feedback controllers and an auxiliary input. The direct adaptation laws are derived from model reference adaptive control theory and are not based on parameter estimation of the robot model. The utilization of feedforward control and the inclusion of auxiliary input are novel features of the present scheme and result in improved dynamic performance over existing adaptive control schemes. The adaptive controller does not require the complex mathematical model of the robot dynamics or any knowledge of the robot parameters or the payload, and is computationally fast for online implementation with high sampling rates.

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.

An Energy-Aware Trajectory Optimization Layer for sUAS

NASA Astrophysics Data System (ADS)

Silva, William A.

The focus of this work is the implementation of an energy-aware trajectory optimization algorithm that enables small unmanned aircraft systems (sUAS) to operate in unknown, dynamic severe weather environments. The software is designed as a component of an Energy-Aware Dynamic Data Driven Application System (EA-DDDAS) for sUAS. This work addresses the challenges of integrating and executing an online trajectory optimization algorithm during mission operations in the field. Using simplified aircraft kinematics, the energy-aware algorithm enables extraction of kinetic energy from measured winds to optimize thrust use and endurance during flight. The optimization layer, based upon a nonlinear program formulation, extracts energy by exploiting strong wind velocity gradients in the wind field, a process known as dynamic soaring. The trajectory optimization layer extends the energy-aware path planner developed by Wenceslao Shaw-Cortez te{Shaw-cortez2013} to include additional mission configurations, simulations with a 6-DOF model, and validation of the system with flight testing in June 2015 in Lubbock, Texas. The trajectory optimization layer interfaces with several components within the EA-DDDAS to provide an sUAS with optimal flight trajectories in real-time during severe weather. As a result, execution timing, data transfer, and scalability are considered in the design of the software. Severe weather also poses a measure of unpredictability to the system with respect to communication between systems and available data resources during mission operations. A heuristic mission tree with different cost functions and constraints is implemented to provide a level of adaptability to the optimization layer. Simulations and flight experiments are performed to assess the efficacy of the trajectory optimization layer. The results are used to assess the feasibility of flying dynamic soaring trajectories with existing controllers as well as to verify the interconnections between EA-DDDAS components. Results also demonstrate the usage of the trajectory optimization layer in conjunction with a lattice-based path planner as a method of guiding the optimization layer and stitching together subsequent trajectories.

Fractional dynamics using an ensemble of classical trajectories

NASA Astrophysics Data System (ADS)

Sun, Zhaopeng; Dong, Hao; Zheng, Yujun

2018-01-01

A trajectory-based formulation for fractional dynamics is presented and the trajectories are generated deterministically. In this theoretical framework, we derive a new class of estimators in terms of confluent hypergeometric function (F11) to represent the Riesz fractional derivative. Using this method, the simulation of free and confined Lévy flight are in excellent agreement with the exact numerical and analytical results. In addition, the barrier crossing in a bistable potential driven by Lévy noise of index α is investigated. In phase space, the behavior of trajectories reveal the feature of Lévy flight in a better perspective.

Estimation of Center of Mass Trajectory using Wearable Sensors during Golf Swing

PubMed Central

Najafi, Bijan; Lee-Eng, Jacqueline; Wrobel, James S.; Goebel, Ruben

2015-01-01

This study suggests a wearable sensor technology to estimate center of mass (CoM) trajectory during a golf swing. Groups of 3, 4, and 18 participants were recruited, respectively, for the purpose of three validation studies. Study 1 examined the accuracy of the system to estimate a 3D body segment angle compared to a camera-based motion analyzer (Vicon®). Study 2 assessed the accuracy of three simplified CoM trajectory models. Finally, Study 3 assessed the accuracy of the proposed CoM model during multiple golf swings. A relatively high agreement was observed between wearable sensors and the reference (Vicon®) for angle measurement (r > 0.99, random error <1.2° (1.5%) for anterior-posterior; <0.9° (2%) for medial-lateral; and <3.6° (2.5%) for internal-external direction). The two-link model yielded a better agreement with the reference system compared to one-link model (r > 0.93 v. r = 0.52, respectively). On the same note, the proposed two-link model estimated CoM trajectory during golf swing with relatively good accuracy (r > 0.9, A-P random error <1cm (7.7%) and <2cm (10.4%) for M-L). The proposed system appears to accurately quantify the kinematics of CoM trajectory as a surrogate of dynamic postural control during an athlete’s movement and its portability, makes it feasible to fit the competitive environment without restricting surface type. Key points This study demonstrates that wearable technology based on inertial sensors are accurate to estimate center of mass trajectory in complex athletic task (e.g., golf swing) This study suggests that two-link model of human body provides optimum tradeoff between accuracy and minimum number of sensor module for estimation of center of mass trajectory in particular during fast movements. Wearable technologies based on inertial sensors are viable option for assessing dynamic postural control in complex task outside of gait laboratory and constraints of cameras, surface, and base of support. PMID:25983585

Life Course Pathways of Economic Hardship and Mobility and Midlife Trajectories of Health.

PubMed

Willson, Andrea E; Shuey, Kim M

2016-09-01

We utilize over 40 years of prospective data from the Panel Study of Income Dynamics (N = 1,229) and repeated-measures latent class analysis to examine how long-term patterns of stability and change in economic hardship from childhood to adulthood are related to subsequent trajectories of midlife health. We review conceptual and methodological approaches to examining health inequality across the life course and highlight the contribution of a person-centered, disaggregated approach to modeling health and its association with long-term pathways of economic resources, including changing resources associated with mobility. Findings suggest those who experienced early mobility out of economic hardship were less likely than those in persistent economic hardship to experience a high-risk health trajectory, while experiencing later mobility did not lessen this risk. We conclude with a call for further investigation into the role of social mobility and the timing, degree, and direction of change in investigations of health inequality. © American Sociological Association 2016.

Spline Trajectory Algorithm Development: Bezier Curve Control Point Generation for UAVs

NASA Technical Reports Server (NTRS)

Howell, Lauren R.; Allen, B. Danette

2016-01-01

A greater need for sophisticated autonomous piloting systems has risen in direct correlation with the ubiquity of Unmanned Aerial Vehicle (UAV) technology. Whether surveying unknown or unexplored areas of the world, collecting scientific data from regions in which humans are typically incapable of entering, locating lost or wanted persons, or delivering emergency supplies, an unmanned vehicle moving in close proximity to people and other vehicles, should fly smoothly and predictably. The mathematical application of spline interpolation can play an important role in autopilots' on-board trajectory planning. Spline interpolation allows for the connection of Three-Dimensional Euclidean Space coordinates through a continuous set of smooth curves. This paper explores the motivation, application, and methodology used to compute the spline control points, which shape the curves in such a way that the autopilot trajectory is able to meet vehicle-dynamics limitations. The spline algorithms developed used to generate these curves supply autopilots with the information necessary to compute vehicle paths through a set of coordinate waypoints.

2d Granular Gas in Knudsen Regime and in Microgravity Excited by Vibration: Velocity and Position Distributions

NASA Astrophysics Data System (ADS)

Hou, M.; Liu, R.; Li, Y.; Lu, K.; Garrabos, Y.; Evesque, P.

2009-06-01

Dynamics of quasi-2d dissipative granular gas is studied in microgravity condition (of the order of 10-4 g) in the limit of Knudsen regime. The gas, made of 4 spheres, is confined in a square cell enforced to follow linear sinusoidal vibration in ten different vibration modes. The trajectory of one of the particles is tracked and reconstructed from the 2-hour video data. From statistical analysis, we find that (i) loss due to wall friction is small, (ii) trajectory looks ergodic in space, and (iii) distribution ρ(v) of speed follows an exponential distribution, i.e. ρ(v)≈exp(-v/vxo,yo), with vxo,yo being a characteristic velocity along a direction parallel (y) or perpendicular (x) to vibration direction. This law deviates strongly from the Boltzmann distribution of speed in molecular gas. Comparisons of this result with previous measurements in earth environment, and what was found in 3d cell [1] performed in 10-2 g environment are given.

ORBSIM- ESTIMATING GEOPHYSICAL MODEL PARAMETERS FROM PLANETARY GRAVITY DATA

NASA Technical Reports Server (NTRS)

Sjogren, W. L.

1994-01-01

The ORBSIM program was developed for the accurate extraction of geophysical model parameters from Doppler radio tracking data acquired from orbiting planetary spacecraft. The model of the proposed planetary structure is used in a numerical integration of the spacecraft along simulated trajectories around the primary body. Using line of sight (LOS) Doppler residuals, ORBSIM applies fast and efficient modelling and optimization procedures which avoid the traditional complex dynamic reduction of data. ORBSIM produces quantitative geophysical results such as size, depth, and mass. ORBSIM has been used extensively to investigate topographic features on the Moon, Mars, and Venus. The program has proven particulary suitable for modelling gravitational anomalies and mascons. The basic observable for spacecraft-based gravity data is the Doppler frequency shift of a transponded radio signal. The time derivative of this signal carries information regarding the gravity field acting on the spacecraft in the LOS direction (the LOS direction being the path between the spacecraft and the receiving station, either Earth or another satellite). There are many dynamic factors taken into account: earth rotation, solar radiation, acceleration from planetary bodies, tracking station time and location adjustments, etc. The actual trajectories of the spacecraft are simulated using least squares fitted to conic motion. The theoretical Doppler readings from the simulated orbits are compared to actual Doppler observations and another least squares adjustment is made. ORBSIM has three modes of operation: trajectory simulation, optimization, and gravity modelling. In all cases, an initial gravity model of curved and/or flat disks, harmonics, and/or a force table are required input. ORBSIM is written in FORTRAN 77 for batch execution and has been implemented on a DEC VAX 11/780 computer operating under VMS. This program was released in 1985.

Dynamics of the Wulong Landslide Revealed by Broadband Seismic Records

NASA Astrophysics Data System (ADS)

Huang, X.; Dan, Y.

2016-12-01

Long-period seismic signals are frequently used to trace the dynamic process of large scale landslides. The catastrophic WuLong landslide occurred at 14:51 on 5 June 2009 (Beijing time, UTC+8) in Wulong Prefecture, Southwest China. The topography in landslide area varies dramatically, enhancing the complexity in its movement characteristics. The mass started sliding northward on the upper part of the cliff located upon the west slope of the Tiejianggou gully, and shifted its movement direction to northeastward after being blocked by stable bedrock in front, leaving a scratch zone. The sliding mass then moved downward along the west slope of the gully until it collided with the east slope, and broke up into small pieces after the collision, forming a debris flow along the gully. We use long-period seismic signals extracted from eight broadband seismic stations within 250 km of the landslide to estimate its source time functions. Combining with topographic surveys done before and after the event, we can also resolve kinematic parameters of sliding mass, i.e. velocities, displacements and trajectories, perfectly characterizing its movement features. The runout trajectory deduced from source time functions is consistent with the sliding path, including two direction changing processes, corresponding to scratching the western bedrock and collision with the east slope respectively. Topographic variations can be reflected from estimated velocities. The maximum velocity of the sliding mass reaches 35 m/s before the collision with the east slope of the Tiejianggou gully, resulting from the height difference between the source zone and the deposition zone. What is important is that dynamics of scratching and collision can be characterized by source time functions. Our results confirm that long-period seismic signals are sufficient to characterize dynamics and kinematics of large scale landslides which occur in a region with complex topography.

Navigation of the autonomous vehicle reverse movement

NASA Astrophysics Data System (ADS)

Rachkov, M.; Petukhov, S.

2018-02-01

The paper presents a mathematical formulation of the vehicle reverse motion along a multi-link polygonal trajectory consisting of rectilinear segments interconnected by nodal points. Relevance of the problem is caused by the need to solve a number of tasks: to save the vehicle in the event of а communication break by returning along the trajectory already passed, to avoid a turn on the ground in constrained obstacles or dangerous conditions, or a partial return stroke for the subsequent bypass of the obstacle and continuation of the forward movement. The method of navigation with direct movement assumes that the reverse path is elaborated by using landmarks. To measure landmarks on board, a block of cameras is placed on a vehicle controlled by the operator through the radio channel. Errors in estimating deviation from the nominal trajectory of motion are determined using the multidimensional correlation analysis apparatus based on the dynamics of a lateral deviation error and a vehicle speed error. The result of the experiment showed a relatively high accuracy in determining the state vector that provides the vehicle reverse motion relative to the reference trajectory with a practically acceptable error while returning to the start point.

Signal-dependent noise determines motor planning

NASA Astrophysics Data System (ADS)

Harris, Christopher M.; Wolpert, Daniel M.

1998-08-01

When we make saccadic eye movements or goal-directed arm movements, there is an infinite number of possible trajectories that the eye or arm could take to reach the target,. However, humans show highly stereotyped trajectories in which velocity profiles of both the eye and hand are smooth and symmetric for brief movements,. Here we present a unifying theory of eye and arm movements based on the single physiological assumption that the neural control signals are corrupted by noise whose variance increases with the size of the control signal. We propose that in the presence of such signal-dependent noise, the shape of a trajectory is selected to minimize the variance of the final eye or arm position. This minimum-variance theory accurately predicts the trajectories of both saccades and arm movements and the speed-accuracy trade-off described by Fitt's law. These profiles are robust to changes in the dynamics of the eye or arm, as found empirically,. Moreover, the relation between path curvature and hand velocity during drawing movements reproduces the empirical `two-thirds power law',. This theory provides a simple and powerful unifying perspective for both eye and arm movement control.

Mapping quantum-classical Liouville equation: projectors and trajectories.

PubMed

Kelly, Aaron; van Zon, Ramses; Schofield, Jeremy; Kapral, Raymond

2012-02-28

The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space description of the quantum degrees of freedom. By defining projection operators onto the mapping states corresponding to the physical quantum states, it is shown that the mapping quantum-classical Liouville operator commutes with the projection operator so that the dynamics is confined to the physical space. It is also shown that a trajectory-based solution of this equation can be constructed that requires the simulation of an ensemble of entangled trajectories. An approximation to this evolution equation which retains only the Poisson bracket contribution to the evolution operator does admit a solution in an ensemble of independent trajectories but it is shown that this operator does not commute with the projection operators and the dynamics may take the system outside the physical space. The dynamical instabilities, utility, and domain of validity of this approximate dynamics are discussed. The effects are illustrated by simulations on several quantum systems.

Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles.

PubMed

Huang, Rao; Lo, Li-Ta; Wen, Yuhua; Voter, Arthur F; Perez, Danny

2017-10-21

Modern molecular-dynamics-based techniques are extremely powerful to investigate the dynamical evolution of materials. With the increase in sophistication of the simulation techniques and the ubiquity of massively parallel computing platforms, atomistic simulations now generate very large amounts of data, which have to be carefully analyzed in order to reveal key features of the underlying trajectories, including the nature and characteristics of the relevant reaction pathways. We show that clustering algorithms, such as the Perron Cluster Cluster Analysis, can provide reduced representations that greatly facilitate the interpretation of complex trajectories. To illustrate this point, clustering tools are used to identify the key kinetic steps in complex accelerated molecular dynamics trajectories exhibiting shape fluctuations in Pt nanoclusters. This analysis provides an easily interpretable coarse representation of the reaction pathways in terms of a handful of clusters, in contrast to the raw trajectory that contains thousands of unique states and tens of thousands of transitions.

Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles

NASA Astrophysics Data System (ADS)

Huang, Rao; Lo, Li-Ta; Wen, Yuhua; Voter, Arthur F.; Perez, Danny

2017-10-01

Modern molecular-dynamics-based techniques are extremely powerful to investigate the dynamical evolution of materials. With the increase in sophistication of the simulation techniques and the ubiquity of massively parallel computing platforms, atomistic simulations now generate very large amounts of data, which have to be carefully analyzed in order to reveal key features of the underlying trajectories, including the nature and characteristics of the relevant reaction pathways. We show that clustering algorithms, such as the Perron Cluster Cluster Analysis, can provide reduced representations that greatly facilitate the interpretation of complex trajectories. To illustrate this point, clustering tools are used to identify the key kinetic steps in complex accelerated molecular dynamics trajectories exhibiting shape fluctuations in Pt nanoclusters. This analysis provides an easily interpretable coarse representation of the reaction pathways in terms of a handful of clusters, in contrast to the raw trajectory that contains thousands of unique states and tens of thousands of transitions.

Optimization of dynamic soaring maneuvers to enhance endurance of a versatile UAV

NASA Astrophysics Data System (ADS)

Mir, Imran; Maqsood, Adnan; Akhtar, Suhail

2017-06-01

Dynamic soaring is a process of acquiring energy available in atmospheric wind shears and is commonly exhibited by soaring birds to perform long distance flights. This paper aims to demonstrate a viable algorithm which can be implemented in near real time environment to formulate optimal trajectories for dynamic soaring maneuvers for a small scale Unmanned Aerial Vehicle (UAV). The objective is to harness maximum energy from atmosphere wind shear to improve loiter time for Intelligence, Surveillance and Reconnaissance (ISR) missions. Three-dimensional point-mass UAV equations of motion and linear wind gradient profile are used to model flight dynamics. Utilizing UAV states, controls, operational constraints, initial and terminal conditions that enforce a periodic flight, dynamic soaring problem is formulated as an optimal control problem. Optimized trajectories of the maneuver are subsequently generated employing pseudo spectral techniques against distant UAV performance parameters. The discussion also encompasses the requirement for generation of optimal trajectories for dynamic soaring in real time environment and the ability of the proposed algorithm for speedy solution generation. Coupled with the fact that dynamic soaring is all about immediately utilizing the available energy from the wind shear encountered, the proposed algorithm promises its viability for practical on board implementations requiring computation of trajectories in near real time.

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly.

PubMed

Paul, Amit K; Hase, William L

2016-01-28

A zero-point energy (ZPE) constraint model is proposed for classical trajectory simulations of unimolecular decomposition and applied to CH4* → H + CH3 decomposition. With this model trajectories are not allowed to dissociate unless they have ZPE in the CH3 product. If not, they are returned to the CH4* region of phase space and, if necessary, given additional opportunities to dissociate with ZPE. The lifetime for dissociation of an individual trajectory is the time it takes to dissociate with ZPE in CH3, including multiple possible returns to CH4*. With this ZPE constraint the dissociation of CH4* is exponential in time as expected for intrinsic RRKM dynamics and the resulting rate constant is in good agreement with the harmonic quantum value of RRKM theory. In contrast, a model that discards trajectories without ZPE in the reaction products gives a CH4* → H + CH3 rate constant that agrees with the classical and not quantum RRKM value. The rate constant for the purely classical simulation indicates that anharmonicity may be important and the rate constant from the ZPE constrained classical trajectory simulation may not represent the complete anharmonicity of the RRKM quantum dynamics. The ZPE constraint model proposed here is compared with previous models for restricting ZPE flow in intramolecular dynamics, and connecting product and reactant/product quantum energy levels in chemical dynamics simulations.

Characteristics of Quasi-Terminator Orbits Near Primitive Bodies

NASA Technical Reports Server (NTRS)

Broschart, Stephen B.; Lantoine, Gregory; Grebow, Daniel J.

2013-01-01

Quasi-terminator orbits are introduced as a class of quasi-periodic trajectories in the solar radiation pressure (SRP) perturbed Hill dynamics. These orbits offer significant displacements along the Sun-direction without the need for station-keeping maneuvers. Thus, quasi-terminator orbits have application to primitive-body missions, where a variety of observation geometries relative to the Sun (or other directions) can be achieved. This paper describes the characteristics of these orbits as a function of normalized SRP strength and invariant torus frequency ratio and presents a discussion of mission design considerations for a global surface mapping orbit design.

Trajectory design strategies that incorporate invariant manifolds and swingby

NASA Technical Reports Server (NTRS)

Guzman, J. J.; Cooley, D. S.; Howell, K. C.; Folta, D. C.

1998-01-01

Libration point orbits serve as excellent platforms for scientific investigations involving the Sun as well as planetary environments. Trajectory design in support of such missions is increasingly challenging as more complex missions are envisioned in the next few decades. Software tools for trajectory design in this regime must be further developed to incorporate better understanding of the solution space and, thus, improve the efficiency and expand the capabilities of current approaches. Only recently applied to trajectory design, dynamical systems theory now offers new insights into the natural dynamics associated with the multi-body problem. The goal of this effort is the blending of analysis from dynamical systems theory with the well established NASA Goddard software program SWINGBY to enhance and expand the capabilities for mission design. Basic knowledge concerning the solution space is improved as well.

Ultrafast Chemical Dynamics of Reactions in Beams

DTIC Science & Technology

1994-04-14

Wave Packet Motion in Dissociative Reactions: Up to 40 Picoseconds. P. Cong, A. Mokhtari , and A. H. Zewail Chem. Phys. Lett., 172.109 (1990) 3. Direct...Femtosecond Mapping of the Trajectories in a Chemical Reaction. A. Mokhtari , P. Cong, J. L. Herek, and A. H. Zewail Nature, 348 225 (1990) 4...to 40 Picoseconds. P. Cong. A. Mokhtari , and A. H. Zewail Chem. Phys. Left., 172. 109 (1990) 8 4. Femtosecond Selective Control of Wave Packet

Thermal Decomposition of 1,5-Dinitrobiuret (DNB): Direct Dynamics Trajectory Simulations and Statistical Modeling

DTIC Science & Technology

2011-05-03

18 . NUMBER OF PAGES 19a. NAME OF RESPONSIBLE PERSON Dr. Tommy W. Hawkins a. REPORT Unclassified b. ABSTRACT Unclassified c. THIS PAGE...branching using Rice-Ramsperger-Kassel-Marcus (RRKM) theory, 18 and finally to the analysis of inter-conversions of primary decomposition products...theory, 18 was employed to examine the properties of the reactant, intermediate complex and transition states as a function of the total internal energy

Conformational and functional analysis of molecular dynamics trajectories by Self-Organising Maps

PubMed Central

2011-01-01

Background Molecular dynamics (MD) simulations are powerful tools to investigate the conformational dynamics of proteins that is often a critical element of their function. Identification of functionally relevant conformations is generally done clustering the large ensemble of structures that are generated. Recently, Self-Organising Maps (SOMs) were reported performing more accurately and providing more consistent results than traditional clustering algorithms in various data mining problems. We present a novel strategy to analyse and compare conformational ensembles of protein domains using a two-level approach that combines SOMs and hierarchical clustering. Results The conformational dynamics of the α-spectrin SH3 protein domain and six single mutants were analysed by MD simulations. The Cα's Cartesian coordinates of conformations sampled in the essential space were used as input data vectors for SOM training, then complete linkage clustering was performed on the SOM prototype vectors. A specific protocol to optimize a SOM for structural ensembles was proposed: the optimal SOM was selected by means of a Taguchi experimental design plan applied to different data sets, and the optimal sampling rate of the MD trajectory was selected. The proposed two-level approach was applied to single trajectories of the SH3 domain independently as well as to groups of them at the same time. The results demonstrated the potential of this approach in the analysis of large ensembles of molecular structures: the possibility of producing a topological mapping of the conformational space in a simple 2D visualisation, as well as of effectively highlighting differences in the conformational dynamics directly related to biological functions. Conclusions The use of a two-level approach combining SOMs and hierarchical clustering for conformational analysis of structural ensembles of proteins was proposed. It can easily be extended to other study cases and to conformational ensembles from other sources. PMID:21569575

Individual-based models for adaptive diversification in high-dimensional phenotype spaces.

PubMed

Ispolatov, Iaroslav; Madhok, Vaibhav; Doebeli, Michael

2016-02-07

Most theories of evolutionary diversification are based on equilibrium assumptions: they are either based on optimality arguments involving static fitness landscapes, or they assume that populations first evolve to an equilibrium state before diversification occurs, as exemplified by the concept of evolutionary branching points in adaptive dynamics theory. Recent results indicate that adaptive dynamics may often not converge to equilibrium points and instead generate complicated trajectories if evolution takes place in high-dimensional phenotype spaces. Even though some analytical results on diversification in complex phenotype spaces are available, to study this problem in general we need to reconstruct individual-based models from the adaptive dynamics generating the non-equilibrium dynamics. Here we first provide a method to construct individual-based models such that they faithfully reproduce the given adaptive dynamics attractor without diversification. We then show that a propensity to diversify can be introduced by adding Gaussian competition terms that generate frequency dependence while still preserving the same adaptive dynamics. For sufficiently strong competition, the disruptive selection generated by frequency-dependence overcomes the directional evolution along the selection gradient and leads to diversification in phenotypic directions that are orthogonal to the selection gradient. Copyright © 2015 Elsevier Ltd. All rights reserved.

Emulation of rocket trajectory based on a six degree of freedom model

NASA Astrophysics Data System (ADS)

Zhang, Wenpeng; Li, Fan; Wu, Zhong; Li, Rong

2008-10-01

In this paper, a 6-DOF motion mathematical model is discussed. It is consisted of body dynamics and kinematics block, aero dynamics block and atmosphere block. Based on Simulink, the whole rocket trajectory mathematical model is developed. In this model, dynamic system simulation becomes easy and visual. The method of modularization design gives more convenience to transplant. At last, relevant data is given to be validated by Monte Carlo means. Simulation results show that the flight trajectory of the rocket can be simulated preferably by means of this model, and it also supplies a necessary simulating tool for the development of control system.

Trajectories of Depressive Symptoms Among a Population of HIV-Infected Men and Women in Routine HIV Care in the United States.

PubMed

Bengtson, Angela M; Pence, Brian W; Powers, Kimberly A; Weaver, Mark A; Mimiaga, Matthew J; Gaynes, Bradley N; O'Cleirigh, Conall; Christopoulos, Katerina; Christopher Mathews, W; Crane, Heidi; Mugavero, Michael

2018-04-06

Depressive symptoms vary in severity and chronicity. We used group-based trajectory models to describe trajectories of depressive symptoms (measured using the Patient Health Questionnaire-9) and predictors of trajectory group membership among 1493 HIV-infected men (84%) and 292 HIV-infected women (16%). At baseline, 29% of women and 26% of men had depressive symptoms. Over a median of 30 months of follow-up, we identified four depressive symptom trajectories for women (labeled "low" [experienced by 56% of women], "mild/moderate" [24%], "improving" [14%], and "severe" [6%]) and five for men ("low" [61%], "mild/moderate" [14%], "rebounding" [5%], "improving" [13%], and "severe" [7%]). Baseline antidepressant prescription, panic symptoms, and prior mental health diagnoses were associated with more severe or dynamic depressive symptom trajectories. Nearly a quarter of participants experienced some depressive symptoms, highlighting the need for improved depression management. Addressing more severe or dynamic depressive symptom trajectories may require interventions that additionally address mental health comorbidities.

Convergence analysis of sliding mode trajectories in multi-objective neural networks learning.

PubMed

Costa, Marcelo Azevedo; Braga, Antonio Padua; de Menezes, Benjamin Rodrigues

2012-09-01

The Pareto-optimality concept is used in this paper in order to represent a constrained set of solutions that are able to trade-off the two main objective functions involved in neural networks supervised learning: data-set error and network complexity. The neural network is described as a dynamic system having error and complexity as its state variables and learning is presented as a process of controlling a learning trajectory in the resulting state space. In order to control the trajectories, sliding mode dynamics is imposed to the network. It is shown that arbitrary learning trajectories can be achieved by maintaining the sliding mode gains within their convergence intervals. Formal proofs of convergence conditions are therefore presented. The concept of trajectory learning presented in this paper goes further beyond the selection of a final state in the Pareto set, since it can be reached through different trajectories and states in the trajectory can be assessed individually against an additional objective function. Copyright © 2012 Elsevier Ltd. All rights reserved.

Optimization of Insertion Cost for Transfer Trajectories to Libration Point Orbits

NASA Technical Reports Server (NTRS)

Howell, K. C.; Wilson, R. S.; Lo, M. W.

1999-01-01

The objective of this work is the development of efficient techniques to optimize the cost associated with transfer trajectories to libration point orbits in the Sun-Earth-Moon four body problem, that may include lunar gravity assists. Initially, dynamical systems theory is used to determine invariant manifolds associated with the desired libration point orbit. These manifolds are employed to produce an initial approximation to the transfer trajectory. Specific trajectory requirements such as, transfer injection constraints, inclusion of phasing loops, and targeting of a specified state on the manifold are then incorporated into the design of the transfer trajectory. A two level differential corrections process is used to produce a fully continuous trajectory that satisfies the design constraints, and includes appropriate lunar and solar gravitational models. Based on this methodology, and using the manifold structure from dynamical systems theory, a technique is presented to optimize the cost associated with insertion onto a specified libration point orbit.

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

Heslar, John; Chu, Shih-I.

Recently, the study of near- and below- threshold regime harmonics as a potential source of intense coherent vacuum-ultraviolet radiation has received considerable attention. However, the dynamical origin of these lower harmonics, particularly for the molecular systems, is less understood and largely unexplored. Here we perform the first fully ab initio and high precision 3D quantum study of the below- and near-threshold harmonic generation of H 2 + molecules in an intense 800-nm near-infrared (NIR) laser field. Furthermore, combining with a synchrosqueezing transform of the quantum time-frequency spectrum and an extended semiclassical analysis, we explore in-depth the roles of various quantummore » trajectories, including short- and long trajectories, multiphoton trajectories, resonance-enhanced trajectories, and multiple rescattering trajectories of the below- and near- threshold harmonic generation processes. Our results shed new light on the dynamical origin of the below- and near-threshold harmonic generation and various quantum trajectories for diatomic molecules for the first time.« less

Principles and Algorithms for Natural and Engineered Systems

DTIC Science & Technology

2014-12-16

Toolbox for MATLAB into C/C++. The target for the calibration is a 2D black and white checkerboard pattern. In a typical set of calibration images...errors the dynamic clusters typically contain entangled trajectories i.e. links form between two different dynamic clusters (see Figures 8 and 9). To...all dynamic clusters is L, and the average number of trajectories a given dynamic cluster are entangled with for its entire length is known as the

Swing-leg trajectory of running guinea fowl suggests task-level priority of force regulation rather than disturbance rejection.

PubMed

Blum, Yvonne; Vejdani, Hamid R; Birn-Jeffery, Aleksandra V; Hubicki, Christian M; Hurst, Jonathan W; Daley, Monica A

2014-01-01

To achieve robust and stable legged locomotion in uneven terrain, animals must effectively coordinate limb swing and stance phases, which involve distinct yet coupled dynamics. Recent theoretical studies have highlighted the critical influence of swing-leg trajectory on stability, disturbance rejection, leg loading and economy of walking and running. Yet, simulations suggest that not all these factors can be simultaneously optimized. A potential trade-off arises between the optimal swing-leg trajectory for disturbance rejection (to maintain steady gait) versus regulation of leg loading (for injury avoidance and economy). Here we investigate how running guinea fowl manage this potential trade-off by comparing experimental data to predictions of hypothesis-based simulations of running over a terrain drop perturbation. We use a simple model to predict swing-leg trajectory and running dynamics. In simulations, we generate optimized swing-leg trajectories based upon specific hypotheses for task-level control priorities. We optimized swing trajectories to achieve i) constant peak force, ii) constant axial impulse, or iii) perfect disturbance rejection (steady gait) in the stance following a terrain drop. We compare simulation predictions to experimental data on guinea fowl running over a visible step down. Swing and stance dynamics of running guinea fowl closely match simulations optimized to regulate leg loading (priorities i and ii), and do not match the simulations optimized for disturbance rejection (priority iii). The simulations reinforce previous findings that swing-leg trajectory targeting disturbance rejection demands large increases in stance leg force following a terrain drop. Guinea fowl negotiate a downward step using unsteady dynamics with forward acceleration, and recover to steady gait in subsequent steps. Our results suggest that guinea fowl use swing-leg trajectory consistent with priority for load regulation, and not for steadiness of gait. Swing-leg trajectory optimized for load regulation may facilitate economy and injury avoidance in uneven terrain.

Swing-Leg Trajectory of Running Guinea Fowl Suggests Task-Level Priority of Force Regulation Rather than Disturbance Rejection

PubMed Central

Blum, Yvonne; Vejdani, Hamid R.; Birn-Jeffery, Aleksandra V.; Hubicki, Christian M.; Hurst, Jonathan W.; Daley, Monica A.

2014-01-01

To achieve robust and stable legged locomotion in uneven terrain, animals must effectively coordinate limb swing and stance phases, which involve distinct yet coupled dynamics. Recent theoretical studies have highlighted the critical influence of swing-leg trajectory on stability, disturbance rejection, leg loading and economy of walking and running. Yet, simulations suggest that not all these factors can be simultaneously optimized. A potential trade-off arises between the optimal swing-leg trajectory for disturbance rejection (to maintain steady gait) versus regulation of leg loading (for injury avoidance and economy). Here we investigate how running guinea fowl manage this potential trade-off by comparing experimental data to predictions of hypothesis-based simulations of running over a terrain drop perturbation. We use a simple model to predict swing-leg trajectory and running dynamics. In simulations, we generate optimized swing-leg trajectories based upon specific hypotheses for task-level control priorities. We optimized swing trajectories to achieve i) constant peak force, ii) constant axial impulse, or iii) perfect disturbance rejection (steady gait) in the stance following a terrain drop. We compare simulation predictions to experimental data on guinea fowl running over a visible step down. Swing and stance dynamics of running guinea fowl closely match simulations optimized to regulate leg loading (priorities i and ii), and do not match the simulations optimized for disturbance rejection (priority iii). The simulations reinforce previous findings that swing-leg trajectory targeting disturbance rejection demands large increases in stance leg force following a terrain drop. Guinea fowl negotiate a downward step using unsteady dynamics with forward acceleration, and recover to steady gait in subsequent steps. Our results suggest that guinea fowl use swing-leg trajectory consistent with priority for load regulation, and not for steadiness of gait. Swing-leg trajectory optimized for load regulation may facilitate economy and injury avoidance in uneven terrain. PMID:24979750

Dynamics of the F(-) + CH3I → HF + CH2I(-) Proton Transfer Reaction.

PubMed

Zhang, Jiaxu; Xie, Jing; Hase, William L

2015-12-17

Direct chemical dynamics simulations, at collision energies Erel of 0.32 and 1.53 eV, were performed to obtain an atomistic understanding of the F(-) + CH3I reaction dynamics. There is only the F(-) + CH3I → CH3F + I(-) bimolecular nucleophilic substitution SN2 product channel at 0.32 eV. Increasing Erel to 1.53 eV opens the endothermic F(-) + CH3I → HF + CH2I(-) proton transfer reaction, which is less competitive than the SN2 reaction. The simulations reveal proton transfer occurs by two direct atomic-level mechanisms, rebound and stripping, and indirect mechanisms, involving formation of the F(-)···HCH2I complex and the roundabout. For the indirect trajectories all of the CH2I(-) is formed with zero-point energy (ZPE), while for the direct trajectories 50% form CH2I(-) without ZPE. Without a ZPE constraint for CH2I(-), the reaction cross sections for the rebound, stripping, and indirect mechanisms are 0.2 ± 0.1, 1.2 ± 0.4, and 0.7 ± 0.2 Å(2), respectively. Discarding trajectories that do not form CH2I(-) with ZPE reduces the rebound and stripping cross sections to 0.1 ± 0.1 and 0.7 ± 0.5 Å(2). The HF product is formed rotationally and vibrationally unexcited. The average value of J is 2.6 and with histogram binning n = 0. CH2I(-) is formed rotationally excited. The partitioning between CH2I(-) vibration and HF + CH2I(-) relative translation energy depends on the treatment of CH2I(-) ZPE. Without a CH2I(-) ZPE constraint the energy partitioning is primarily to relative translation with little CH2I(-) vibration. With a ZPE constraint, energy partitioning to CH2I(-) rotation, CH2I(-) vibration, and relative translation are statistically the same. The overall F(-) + CH3I rate constant at Erel of both 0.32 and 1.53 eV is in good agreement with experiment and negligibly affected by the treatment of CH2I(-) ZPE, since the SN2 reaction is the major contributor to the total reaction rate constant. The potential energy surface and reaction dynamics for F(-) + CH3I proton transfer are compared with those reported previously (J. Phys. Chem. A 2013, 117, 7162-7178) for the isoelectronic OH(-) + CH3I reaction.

Active head rotations and eye-head coordination

NASA Technical Reports Server (NTRS)

Zangemeister, W. H.; Stark, L.

1981-01-01

It is pointed out that head movements play an important role in gaze. The interaction between eye and head movements involves both their shared role in directing gaze and the compensatory vestibular ocular reflex. The dynamics of head trajectories are discussed, taking into account the use of parameterization to obtain the peak velocity, peak accelerations, the times of these extrema, and the duration of the movement. Attention is given to the main sequence, neck muscle EMG and details of the head-movement trajectory, types of head model accelerations, the latency of eye and head movement in coordinated gaze, gaze latency as a function of various factors, and coordinated gaze types. Clinical examples of gaze-plane analysis are considered along with the instantaneous change of compensatory eye movement (CEM) gain, and aspects of variability.

Exploring Regularities and Dynamic Systems in L2 Development

ERIC Educational Resources Information Center

Lenzing, Anke

2015-01-01

This article focuses on a theoretical and empirical exploration of developmental trajectories and individual learner variation in second language (L2) acquisition. Taking a processability perspective, I view learner language as a dynamic system that includes predictable universal developmental trajectories as well as individual learner variation,…

Adaptive hybrid control of manipulators

NASA Technical Reports Server (NTRS)

Seraji, H.

1987-01-01

Simple methods for the design of adaptive force and position controllers for robot manipulators within the hybrid control architecuture is presented. The force controller is composed of an adaptive PID feedback controller, an auxiliary signal and a force feedforward term, and it achieves tracking of desired force setpoints in the constraint directions. The position controller consists of adaptive feedback and feedforward controllers and an auxiliary signal, and it accomplishes tracking of desired position trajectories in the free directions. The controllers are capable of compensating for dynamic cross-couplings that exist between the position and force control loops in the hybrid control architecture. The adaptive controllers do not require knowledge of the complex dynamic model or parameter values of the manipulator or the environment. The proposed control schemes are computationally fast and suitable for implementation in on-line control with high sampling rates.

Power electromagnetic strike machine for engineering-geological surveys

NASA Astrophysics Data System (ADS)

Usanov, K. M.; Volgin, A. V.; Chetverikov, E. A.; Kargin, V. A.; Moiseev, A. P.; Ivanova, Z. I.

2017-10-01

When implementing the processes of dynamic sensing of soils and pulsed nonexplosive seismic exploration, the most common and effective method is the strike one, which is provided by a variety of structure and parameters of pneumatic, hydraulic, electrical machines of strike action. The creation of compact portable strike machines which do not require transportation and use of mechanized means is important. A promising direction in the development of strike machines is the use of pulsed electromagnetic actuator characterized by relatively low energy consumption, relatively high specific performance and efficiency, and providing direct conversion of electrical energy into mechanical work of strike mass with linear movement trajectory. The results of these studies allowed establishing on the basis of linear electromagnetic motors the electromagnetic pulse machines with portable performance for dynamic sensing of soils and land seismic pulse of small depths.

Comparative molecular dynamics simulation studies for determining factors contributing to the thermostability of chemotaxis protein "CheY".

PubMed

Paul, Manish; Hazra, Mousumi; Barman, Arghya; Hazra, Saugata

2014-01-01

Comparative molecular dynamics simulations of chemotaxis protein "CheY" from thermophilic origin Thermotoga maritima and its mesophilic counterpart Salmonella enterica have been performed for 10 ns each at 300 and 350 K, and 20 ns each at 400 and 450 K. The trajectories were analyzed in terms of different factors like root-mean-square deviation, root-mean-square fluctuation, radius of gyration, solvent accessible surface area, H-bonds, salt bridge content, and protein-solvent interactions which indicate distinct differences between the two of them. The two proteins also follow dissimilar unfolding pathways. The overall flexibility calculated by the trace of the diagonalized covariance matrix displays similar flexibility of both the proteins near their optimum growth temperatures. However, at higher temperatures mesophilic protein shows increased overall flexibility than its thermophilic counterpart. Principal component analysis also indicates that the essential subspaces explored by the simulations of two proteins at different temperatures are nonoverlapping and they show significantly different directions of motion. However, there are significant overlaps within the trajectories and similar direction of motions are observed for both proteins at 300 K. Overall, the mesophilic protein leads to increased conformational sampling of the phase space than its thermophilic counterpart. This is the first ever study of thermostability of CheY protein homologs by using protein dynamism as a main impact. Our study might be used as a model for studying the molecular basis of thermostability of two homologous proteins from two organisms living at different temperatures with less visible differences.

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment

NASA Astrophysics Data System (ADS)

Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J. A.; Setser, Donald W.; Hase, William L.

2017-10-01

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH2CN and then trapping in the CH2CN⋯HF post-reaction potential energy well of ˜10 kcal/mol with respect to the HF + CH2CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH2CN rotation, and CH2CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH3CN → HF + CH2CN resemble those for other reactions. A detailed discussion is given of possible origins of the difference between the simulation and experimental energy partitioning dynamics for F + CH3CN → HF + CH2CN. The F + CH3CN reaction also forms the CH3C(F)N intermediate, in which the F-atom adds to the C≡N bond. However, this intermediate and F⋯CH3CN and CH3CN⋯F van der Waals complexes are not expected to affect the F + CH3CN → HF + CH2CN product energy partitioning.

Post-transition state dynamics and product energy partitioning following thermal excitation of the F∙∙∙HCH 2 CN transition state: Disagreement with experiment

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

Pratihar, Subha; Ma, Xinyou; Xie, Jing

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH 3CN → HF + CH 2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. In accord with experiment and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F-HCH 2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST for the simulation. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation.more » The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH 2CN and then trapping in the CH 2CN-HF post-reaction potential energy well of ~10 kcal/mol with respect to the HF + CH 2CN products. In contrast to this IRC, five different trajectory types were observed, with the majority involving direct dissociation and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH 2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. From the simulations and with an anharmonic zero-point energy constraint, the percentage partitioning of the product energy to relative translation, HF rotation, HF vibration, CH 2CN rotation and CH 2CN vibration is 5, 11, 60, 7, and 16%, respectively. In contrast the experimental energy partitioning percentages to HF rotation and vibration are 6 and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH 3CN → HF + CH 2CN are similar to those for these other reactions. A detailed discussion is given of possible origins of the difference between the simulation and experimental energy partitioning dynamics for the F + CH 3CN → HF + CH 2CN reaction. The F + CH 3CN reaction also forms the CH 3C(F)N intermediate, in which the F-atom adds to the C≡N bond. However, this intermediate and the F---CH 3CN and CH 3CN-F van der Waals complexes are not expected to affect the F + CH 3CN → HF + CH 2CN product energy partitioning.« less

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

PubMed

Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J A; Setser, Donald W; Hase, William L

2017-10-14

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH 3 CN → HF + CH 2 CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH 2 CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH 2 CN and then trapping in the CH 2 CN⋯HF post-reaction potential energy well of ∼10 kcal/mol with respect to the HF + CH 2 CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH 2 CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH 2 CN rotation, and CH 2 CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH 3 CN → HF + CH 2 CN resemble those for other reactions. A detailed discussion is given of possible origins of the difference between the simulation and experimental energy partitioning dynamics for F + CH 3 CN → HF + CH 2 CN. The F + CH 3 CN reaction also forms the CH 3 C(F)N intermediate, in which the F-atom adds to the C≡N bond. However, this intermediate and F⋯CH 3 CN and CH 3 CN⋯F van der Waals complexes are not expected to affect the F + CH 3 CN → HF + CH 2 CN product energy partitioning.

Development of a video image-based QA system for the positional accuracy of dynamic tumor tracking irradiation in the Vero4DRT system

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

Ebe, Kazuyu, E-mail: nrr24490@nifty.com; Tokuyama, Katsuichi; Baba, Ryuta

Purpose: To develop and evaluate a new video image-based QA system, including in-house software, that can display a tracking state visually and quantify the positional accuracy of dynamic tumor tracking irradiation in the Vero4DRT system. Methods: Sixteen trajectories in six patients with pulmonary cancer were obtained with the ExacTrac in the Vero4DRT system. Motion data in the cranio–caudal direction (Y direction) were used as the input for a programmable motion table (Quasar). A target phantom was placed on the motion table, which was placed on the 2D ionization chamber array (MatriXX). Then, the 4D modeling procedure was performed on themore » target phantom during a reproduction of the patient’s tumor motion. A substitute target with the patient’s tumor motion was irradiated with 6-MV x-rays under the surrogate infrared system. The 2D dose images obtained from the MatriXX (33 frames/s; 40 s) were exported to in-house video-image analyzing software. The absolute differences in the Y direction between the center of the exposed target and the center of the exposed field were calculated. Positional errors were observed. The authors’ QA results were compared to 4D modeling function errors and gimbal motion errors obtained from log analyses in the ExacTrac to verify the accuracy of their QA system. The patients’ tumor motions were evaluated in the wave forms, and the peak-to-peak distances were also measured to verify their reproducibility. Results: Thirteen of sixteen trajectories (81.3%) were successfully reproduced with Quasar. The peak-to-peak distances ranged from 2.7 to 29.0 mm. Three trajectories (18.7%) were not successfully reproduced due to the limited motions of the Quasar. Thus, 13 of 16 trajectories were summarized. The mean number of video images used for analysis was 1156. The positional errors (absolute mean difference + 2 standard deviation) ranged from 0.54 to 1.55 mm. The error values differed by less than 1 mm from 4D modeling function errors and gimbal motion errors in the ExacTrac log analyses (n = 13). Conclusions: The newly developed video image-based QA system, including in-house software, can analyze more than a thousand images (33 frames/s). Positional errors are approximately equivalent to those in ExacTrac log analyses. This system is useful for the visual illustration of the progress of the tracking state and for the quantification of positional accuracy during dynamic tumor tracking irradiation in the Vero4DRT system.« less

Analysis of Video-Based Microscopic Particle Trajectories Using Kalman Filtering

PubMed Central

Wu, Pei-Hsun; Agarwal, Ashutosh; Hess, Henry; Khargonekar, Pramod P.; Tseng, Yiider

2010-01-01

Abstract The fidelity of the trajectories obtained from video-based particle tracking determines the success of a variety of biophysical techniques, including in situ single cell particle tracking and in vitro motility assays. However, the image acquisition process is complicated by system noise, which causes positioning error in the trajectories derived from image analysis. Here, we explore the possibility of reducing the positioning error by the application of a Kalman filter, a powerful algorithm to estimate the state of a linear dynamic system from noisy measurements. We show that the optimal Kalman filter parameters can be determined in an appropriate experimental setting, and that the Kalman filter can markedly reduce the positioning error while retaining the intrinsic fluctuations of the dynamic process. We believe the Kalman filter can potentially serve as a powerful tool to infer a trajectory of ultra-high fidelity from noisy images, revealing the details of dynamic cellular processes. PMID:20550894

Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X 1Σ+) → CO2(tilde X{}^1Σ _g^ +)

NASA Astrophysics Data System (ADS)

Jasper, Ahren W.; Dawes, Richard

2013-10-01

The lowest-energy singlet (1 1A') and two lowest-energy triplet (1 3A' and 1 3A″) electronic states of CO2 are characterized using dynamically weighted multireference configuration interaction (dw-MRCI+Q) electronic structure theory calculations extrapolated to the complete basis set (CBS) limit. Global analytic representations of the dw-MRCI+Q/CBS singlet and triplet surfaces and of their CASSCF/aug-cc-pVQZ spin-orbit coupling surfaces are obtained via the interpolated moving least squares (IMLS) semiautomated surface fitting method. The spin-forbidden kinetics of the title reaction is calculated using the coupled IMLS surfaces and coherent switches with decay of mixing non-Born-Oppenheimer molecular dynamics. The calculated spin-forbidden association rate coefficient (corresponding to the high pressure limit of the rate coefficient) is 7-35 times larger at 1000-5000 K than the rate coefficient used in many detailed chemical models of combustion. A dynamical analysis of the multistate trajectories is presented. The trajectory calculations reveal direct (nonstatistical) and indirect (statistical) spin-forbidden reaction mechanisms and may be used to test the suitability of transition-state-theory-like statistical methods for spin-forbidden kinetics. Specifically, we consider the appropriateness of the "double passage" approximation, of assuming statistical distributions of seam crossings, and of applications of the unified statistical model for spin-forbidden reactions.

Dynamic evolution and biogenesis of small RNAs during sex reversal.

PubMed

Liu, Jie; Luo, Majing; Sheng, Yue; Hong, Qiang; Cheng, Hanhua; Zhou, Rongjia

2015-05-06

Understanding origin, evolution and functions of small RNA (sRNA) genes has been a great challenge in the past decade. Molecular mechanisms underlying sexual reversal in vertebrates, particularly sRNAs involved in this process, are largely unknown. By deep-sequencing of small RNA transcriptomes in combination with genomic analysis, we identified a large amount of piRNAs and miRNAs including over 1,000 novel miRNAs, which were differentially expressed during gonad reversal from ovary to testis via ovotesis. Biogenesis and expressions of miRNAs were dynamically changed during the reversal. Notably, phylogenetic analysis revealed dynamic expansions of miRNAs in vertebrates and an evolutionary trajectory of conserved miR-17-92 cluster in the Eukarya. We showed that the miR-17-92 cluster in vertebrates was generated through multiple duplications from ancestor miR-92 in invertebrates Tetranychus urticae and Daphnia pulex from the Chelicerata around 580 Mya. Moreover, we identified the sexual regulator Dmrt1 as a direct target of the members miR-19a and -19b in the cluster. These data suggested dynamic biogenesis and expressions of small RNAs during sex reversal and revealed multiple expansions and evolutionary trajectory of miRNAs from invertebrates to vertebrates, which implicate small RNAs in sexual reversal and provide new insight into evolutionary and molecular mechanisms underlying sexual reversal.

Robotics-based synthesis of human motion.

PubMed

Khatib, O; Demircan, E; De Sapio, V; Sentis, L; Besier, T; Delp, S

2009-01-01

The synthesis of human motion is a complex procedure that involves accurate reconstruction of movement sequences, modeling of musculoskeletal kinematics, dynamics and actuation, and characterization of reliable performance criteria. Many of these processes have much in common with the problems found in robotics research. Task-based methods used in robotics may be leveraged to provide novel musculoskeletal modeling methods and physiologically accurate performance predictions. In this paper, we present (i) a new method for the real-time reconstruction of human motion trajectories using direct marker tracking, (ii) a task-driven muscular effort minimization criterion and (iii) new human performance metrics for dynamic characterization of athletic skills. Dynamic motion reconstruction is achieved through the control of a simulated human model to follow the captured marker trajectories in real-time. The operational space control and real-time simulation provide human dynamics at any configuration of the performance. A new criteria of muscular effort minimization has been introduced to analyze human static postures. Extensive motion capture experiments were conducted to validate the new minimization criterion. Finally, new human performance metrics were introduced to study in details an athletic skill. These metrics include the effort expenditure and the feasible set of operational space accelerations during the performance of the skill. The dynamic characterization takes into account skeletal kinematics as well as muscle routing kinematics and force generating capacities. The developments draw upon an advanced musculoskeletal modeling platform and a task-oriented framework for the effective integration of biomechanics and robotics methods.

Watching proteins function with picosecond X-ray crystallography and molecular dynamics simulations.

NASA Astrophysics Data System (ADS)

Anfinrud, Philip

2006-03-01

Time-resolved electron density maps of myoglobin, a ligand-binding heme protein, have been stitched together into movies that unveil with < 2-å spatial resolution and 150-ps time-resolution the correlated protein motions that accompany and/or mediate ligand migration within the hydrophobic interior of a protein. A joint analysis of all-atom molecular dynamics (MD) calculations and picosecond time-resolved X-ray structures provides single-molecule insights into mechanisms of protein function. Ensemble-averaged MD simulations of the L29F mutant of myoglobin following ligand dissociation reproduce the direction, amplitude, and timescales of crystallographically-determined structural changes. This close agreement with experiments at comparable resolution in space and time validates the individual MD trajectories, which identify and structurally characterize a conformational switch that directs dissociated ligands to one of two nearby protein cavities. This unique combination of simulation and experiment unveils functional protein motions and illustrates at an atomic level relationships among protein structure, dynamics, and function. In collaboration with Friedrich Schotte and Gerhard Hummer, NIH.

Mission Analysis Program for Solar Electric Propulsion (MAPSEP). Volume 2: User's manual for earth orbital MAPSEP

NASA Technical Reports Server (NTRS)

1975-01-01

The trajectory simulation mode (SIMSEP) requires the namelist SIMSEP to follow TRAJ. The SIMSEP contains parameters which describe the scope of the simulation, expected dynamic errors, and cumulative statistics from previous SIMSEP runs. Following SIMSEP are a set of GUID namelists, one for each guidance correction maneuver. The GUID describes the strategy, knowledge or estimation uncertainties and cumulative statistics for that particular maneuver. The trajectory display mode (REFSEP) requires only the namelist TRAJ followed by scheduling cards, similar to those used in GODSEP. The fixed field schedule cards define: types of data displayed, span of interest, and frequency of printout. For those users who can vary the amount of blank common storage in their runs, a guideline to estimate the total MAPSEP core requirements is given. Blank common length is related directly to the dimension of the dynamic state (NDIM) used in transition matrix (STM) computation, and, the total augmented (knowledge) state (NAUG). The values of program and blank common must be added to compute the total decimal core for a CDC 6500. Other operating systems must scale these requirements appropriately.

Vortex dynamics in the wake of a pivoted cylinder undergoing vortex-induced vibrations with elliptic trajectories

NASA Astrophysics Data System (ADS)

Marble, Erik; Morton, Christopher; Yarusevych, Serhiy

2018-05-01

Vortex-induced vibrations of a pivoted cylinder are investigated experimentally at a fixed Reynolds number of 3100, a mass ratio of 10.8, and a range of reduced velocities, 4.42 ≤ U^* ≤ 9.05. For these conditions, the cylinder traces elliptic trajectories, with the experimental conditions producing three out of four possible combinations of orbiting direction and primary axis alignment relative to the incoming flow. The study focuses on the quantitative analysis of wake topology and its relation to this type of structural response. Velocity fields were measured using time-resolved, two-component particle image velocimetry (TR-PIV). These results show that phase-averaged wake topology generally agrees with the Morse and Williamson (J Fluids Struct 25(4):697-712, 2009) shedding map for one-degree-of-freedom vortex-induced vibrations, with 2S, 2{P}o, and 2P shedding patterns observed within the range of reduced velocities studied here. Vortex tracking and vortex strength quantification are used to analyze the vortex shedding process and how it relates to cylinder response. In the case of 2S vortex shedding, vortices are shed when the cylinder is approaching the maximum transverse displacement and reaches the streamwise equilibrium. 2P vortices are shed approximately half a period earlier in the cylinder's elliptic trajectory. Leading vortices shed immediately after the peak in transverse oscillation and trailing vortices shed near the equilibrium of transverse oscillation. The orientation and direction of the cylinder's elliptic trajectory are shown to influence the timing of vortex shedding, inducing changes in the 2P wake topology.

Cellular dynamical mechanisms for encoding the time and place of events along spatiotemporal trajectories in episodic memory.

PubMed

Hasselmo, Michael E; Giocomo, Lisa M; Brandon, Mark P; Yoshida, Motoharu

2010-12-31

Understanding the mechanisms of episodic memory requires linking behavioral data and lesion effects to data on the dynamics of cellular membrane potentials and population interactions within brain regions. Linking behavior to specific membrane channels and neurochemicals has implications for therapeutic applications. Lesions of the hippocampus, entorhinal cortex and subcortical nuclei impair episodic memory function in humans and animals, and unit recording data from these regions in behaving animals indicate episodic memory processes. Intracellular recording in these regions demonstrates specific cellular properties including resonance, membrane potential oscillations and bistable persistent spiking that could underlie the encoding and retrieval of episodic trajectories. A model presented here shows how intrinsic dynamical properties of neurons could mediate the encoding of episodic memories as complex spatiotemporal trajectories. The dynamics of neurons allow encoding and retrieval of unique episodic trajectories in multiple continuous dimensions including temporal intervals, personal location, the spatial coordinates and sensory features of perceived objects and generated actions, and associations between these elements. The model also addresses how cellular dynamics could underlie unit firing data suggesting mechanisms for coding continuous dimensions of space, time, sensation and action. Copyright © 2010 Elsevier B.V. All rights reserved.

Cellular dynamical mechanisms for encoding the time and place of events along spatiotemporal trajectories in episodic memory

PubMed Central

Hasselmo, Michael E.; Giocomo, Lisa M.; Yoshida, Motoharu

2010-01-01

Understanding the mechanisms of episodic memory requires linking behavioural data and lesion effects to data on the dynamics of cellular membrane potentials and population interactions within these brain regions. Linking behavior to specific membrane channels and neurochemicals has implications for therapeutic applications. Lesions of the hippocampus, entorhinal cortex and subcortical nuclei impair episodic memory function in humans and animals, and unit recording data from these regions in behaving animals indicate episodic memory processes. Intracellular recording in these regions demonstrates specific cellular properties including resonance, membrane potential oscillations and bistable persistent spiking that could underlie the encoding and retrieval of episodic trajectories. A model presented here shows how intrinsic dynamical properties of neurons could mediate the encoding of episodic memories as complex spatiotemporal trajectories. The dynamics of neurons allow encoding and retrieval of unique episodic trajectories in multiple continuous dimensions including temporal intervals, personal location, the spatial coordinates and sensory features of perceived objects and generated actions, and associations between these elements. The model also addresses how cellular dynamics could underlie unit firing data suggesting mechanisms for coding continuous dimensions of space, time, sensation and action. PMID:20018213

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.

Trajectory optimization for the National aerospace plane

NASA Technical Reports Server (NTRS)

Lu, Ping

1993-01-01

While continuing the application of the inverse dynamics approach in obtaining the optimal numerical solutions, the research during the past six months has been focused on the formulation and derivation of closed-form solutions for constrained hypersonic flight trajectories. Since it was found in the research of the first year that a dominant portion of the optimal ascent trajectory of the aerospace plane is constrained by dynamic pressure and heating constraints, the application of the analytical solutions significantly enhances the efficiency in trajectory optimization, provides a better insight to understanding of the trajectory and conceivably has great potential in guidance of the vehicle. Work of this period has been reported in four technical papers. Two of the papers were presented in the AIAA Guidance, Navigation, and Control Conference (Hilton Head, SC, August, 1992) and Fourth International Aerospace Planes Conference (Orlando, FL, December, 1992). The other two papers have been accepted for publication by Journal of Guidance, Control, and Dynamics, and will appear in 1993. This report briefly summarizes the work done in the past six months and work currently underway.

Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

NASA Astrophysics Data System (ADS)

Sato, Shunsuke A.; Kelly, Aaron; Rubio, Angel

2018-04-01

We introduce a simple ansatz for the wave function of a many-body system based on coupled forward and backward propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in electron-phonon systems. The time evolution of the system is obtained from the Euler-Lagrange variational principle, and we show that this ansatz yields Ehrenfest mean-field theory in the limit that the forward and backward trajectories are orthogonal, and in the limit that they coalesce. We investigate accuracy and performance of this method by simulating electronic relaxation in the spin-boson model and the Holstein model. Although this method involves only pairs of semiclassical trajectories, it shows a substantial improvement over mean-field theory, capturing quantum coherence of nuclear dynamics as well as electron-nuclear correlations. This improvement is particularly evident in nonadiabatic systems, where the accuracy of this coupled trajectory method extends well beyond the perturbative electron-phonon coupling regime. This approach thus provides an attractive route forward to the ab initio description of relaxation processes, such as thermalization, in condensed phase systems.

Real-time spectral interferometry probes the internal dynamics of femtosecond soliton molecules

NASA Astrophysics Data System (ADS)

Herink, G.; Kurtz, F.; Jalali, B.; Solli, D. R.; Ropers, C.

2017-04-01

Solitons, particle-like excitations ubiquitous in many fields of physics, have been shown to exhibit bound states akin to molecules. The formation of such temporal soliton bound states and their internal dynamics have escaped direct experimental observation. By means of an emerging time-stretch technique, we resolve the evolution of femtosecond soliton molecules in the cavity of a few-cycle mode-locked laser. We track two- and three-soliton bound states over hundreds of thousands of consecutive cavity roundtrips, identifying fixed points and periodic and aperiodic molecular orbits. A class of trajectories acquires a path-dependent geometrical phase, implying that its dynamics may be topologically protected. These findings highlight the importance of real-time detection in resolving interactions in complex nonlinear systems, including the dynamics of soliton bound states, breathers, and rogue waves.

Mind-to-mind heteroclinic coordination: Model of sequential episodic memory initiation.

PubMed

Afraimovich, V S; Zaks, M A; Rabinovich, M I

2018-05-01

Retrieval of episodic memory is a dynamical process in the large scale brain networks. In social groups, the neural patterns, associated with specific events directly experienced by single members, are encoded, recalled, and shared by all participants. Here, we construct and study the dynamical model for the formation and maintaining of episodic memory in small ensembles of interacting minds. We prove that the unconventional dynamical attractor of this process-the nonsmooth heteroclinic torus-is structurally stable within the Lotka-Volterra-like sets of equations. Dynamics on this torus combines the absence of chaos with asymptotic instability of every separate trajectory; its adequate quantitative characteristics are length-related Lyapunov exponents. Variation of the coupling strength between the participants results in different types of sequential switching between metastable states; we interpret them as stages in formation and modification of the episodic memory.

Mind-to-mind heteroclinic coordination: Model of sequential episodic memory initiation

NASA Astrophysics Data System (ADS)

Afraimovich, V. S.; Zaks, M. A.; Rabinovich, M. I.

2018-05-01

Retrieval of episodic memory is a dynamical process in the large scale brain networks. In social groups, the neural patterns, associated with specific events directly experienced by single members, are encoded, recalled, and shared by all participants. Here, we construct and study the dynamical model for the formation and maintaining of episodic memory in small ensembles of interacting minds. We prove that the unconventional dynamical attractor of this process—the nonsmooth heteroclinic torus—is structurally stable within the Lotka-Volterra-like sets of equations. Dynamics on this torus combines the absence of chaos with asymptotic instability of every separate trajectory; its adequate quantitative characteristics are length-related Lyapunov exponents. Variation of the coupling strength between the participants results in different types of sequential switching between metastable states; we interpret them as stages in formation and modification of the episodic memory.

An improved adaptive control for repetitive motion of robots

NASA Technical Reports Server (NTRS)

Pourboghrat, F.

1989-01-01

An adaptive control algorithm is proposed for a class of nonlinear systems, such as robotic manipulators, which is capable of improving its performance in repetitive motions. When the task is repeated, the error between the desired trajectory and that of the system is guaranteed to decrease. The design is based on the combination of a direct adaptive control and a learning process. This method does not require any knowledge of the dynamic parameters of the system.

Dynamical Bifurcation in Gas-Phase XH- + CH3 Y SN 2 Reactions: The Role of Energy Flow and Redistribution in Avoiding the Minimum Energy Path.

PubMed

Proenza, Yaicel G; de Souza, Miguel A F; Longo, Ricardo L

2016-11-02

The gas-phase reactions of XH - (X=O, S) + CH 3 Y (Y=F, Cl, Br) span nearly the whole range of S N 2 pathways, and show an intrinsic reaction coordinate (IRC) (minimum energy path) with a deep well owing to the CH 3 XH⋅⋅⋅Y - (or CH 3 S - ⋅⋅⋅HF) hydrogen-bonded postreaction complex. MP2 quasiclassical-type direct dynamics starting at the [HX⋅⋅⋅CH 3 ⋅⋅⋅Y] - transition-state (TS) structure reveal distinct mechanistic behaviors. Trajectories that yield the separated CH 3 XH+Y - (or CH 3 S - +HF) products directly are non-IRC, whereas those that sample the CH 3 XH⋅⋅⋅Y - (or CH 3 S - ⋅⋅⋅HF) complex are IRC. The IRCIRC/non-IRC ratios of 90:10, 40:60, 25:75, 2:98, 0:100, and 0:100 are obtained for (X, Y)=(S, F), (O, F), (S, Cl), (S, Br), (O, Cl), and (O, Br), respectively. The properties of the energy profiles after the TS cannot provide a rationalization of these results. Analysis of the energy flow in dynamics shows that the trajectories cross a dynamical bifurcation, and that the inability to follow the minimum energy path arises from long vibration periods of the X-C⋅⋅⋅Y bending mode. The partition of the available energy to the products into vibrational, rotational, and translational energies reveals that if the vibrational contribution is more than 80 %, non-IRC behavior dominates, unless the relative fraction of the rotational and translational components is similar, in which case a richer dynamical mechanism is shown, with an IRC/non-IRC ratio that correlates to this relative fraction. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Post-Flight Assessment of Low Density Supersonic Decelerator Flight Dynamics Test 2 Simulation

NASA Technical Reports Server (NTRS)

Dutta, Soumyo; Bowes, Angela L.; White, Joseph P.; Striepe, Scott A.; Queen, Eric M.; O'Farrel, Clara; Ivanov, Mark C.

2016-01-01

NASA's Low Density Supersonic Decelerator (LDSD) project conducted its second Supersonic Flight Dynamics Test (SFDT-2) on June 8, 2015. The Program to Optimize Simulated Trajectories II (POST2) was one of the flight dynamics tools used to simulate and predict the flight performance and was a major tool used in the post-flight assessment of the flight trajectory. This paper compares the simulation predictions with the reconstructed trajectory. Additionally, off-nominal conditions seen during flight are modeled in the simulation to reconcile the predictions with flight data. These analyses are beneficial to characterize the results of the flight test and to improve the simulation and targeting of the subsequent LDSD flights.

Mystic: Implementation of the Static Dynamic Optimal Control Algorithm for High-Fidelity, Low-Thrust Trajectory Design

NASA Technical Reports Server (NTRS)

Whiffen, Gregory J.

2006-01-01

Mystic software is designed to compute, analyze, and visualize optimal high-fidelity, low-thrust trajectories, The software can be used to analyze inter-planetary, planetocentric, and combination trajectories, Mystic also provides utilities to assist in the operation and navigation of low-thrust spacecraft. Mystic will be used to design and navigate the NASA's Dawn Discovery mission to orbit the two largest asteroids, The underlying optimization algorithm used in the Mystic software is called Static/Dynamic Optimal Control (SDC). SDC is a nonlinear optimal control method designed to optimize both 'static variables' (parameters) and dynamic variables (functions of time) simultaneously. SDC is a general nonlinear optimal control algorithm based on Bellman's principal.

Comparative structural studies of psychrophilic and mesophilic protein homologues by molecular dynamics simulation.

PubMed

Kundu, Sangeeta; Roy, Debjani

2009-01-01

Comparative molecular dynamics simulations of psychrophilic type III antifreeze protein from the North-Atlantic ocean-pout Macrozoarces americanus and its corresponding mesophilic counterpart, the antifreeze-like domain of human sialic acid synthase, have been performed for 10 ns each at five different temperatures. Analyses of trajectories in terms of secondary structure content, solvent accessibility, intramolecular hydrogen bonds and protein-solvent interactions indicate distinct differences in these two proteins. The two proteins also follow dissimilar unfolding pathways. The overall flexibility calculated by the trace of the diagonalized covariance matrix displays similar flexibility of both the proteins near their growth temperatures. However at higher temperatures psychrophilic protein shows increased overall flexibility than its mesophilic counterpart. Principal component analysis also indicates that the essential subspaces explored by the simulations of two proteins at different temperatures are non-overlapping and they show significantly different directions of motion. However, there are significant overlaps within the trajectories and similar directions of motion of each protein especially at 298 K, 310 K and 373 K. Overall, the psychrophilic protein leads to increased conformational sampling of the phase space than its mesophilic counterpart. Our study may help in elucidating the molecular basis of thermostability of homologous proteins from two organisms living at different temperature conditions. Such an understanding is required for designing efficient proteins with characteristics for a particular application at desired working temperatures.

Identification of the protein folding transition state from molecular dynamics trajectories

NASA Astrophysics Data System (ADS)

Muff, S.; Caflisch, A.

2009-03-01

The rate of protein folding is governed by the transition state so that a detailed characterization of its structure is essential for understanding the folding process. In vitro experiments have provided a coarse-grained description of the folding transition state ensemble (TSE) of small proteins. Atomistic details could be obtained by molecular dynamics (MD) simulations but it is not straightforward to extract the TSE directly from the MD trajectories, even for small peptides. Here, the structures in the TSE are isolated by the cut-based free-energy profile (cFEP) using the network whose nodes and links are configurations sampled by MD and direct transitions among them, respectively. The cFEP is a barrier-preserving projection that does not require arbitrarily chosen progress variables. First, a simple two-dimensional free-energy surface is used to illustrate the successful determination of the TSE by the cFEP approach and to explain the difficulty in defining boundary conditions of the Markov state model for an entropically stabilized free-energy minimum. The cFEP is then used to extract the TSE of a β-sheet peptide with a complex free-energy surface containing multiple basins and an entropic region. In contrast, Markov state models with boundary conditions defined by projected variables and conventional histogram-based free-energy profiles are not able to identify the TSE of the β-sheet peptide.

The Second Spiking Threshold: Dynamics of Laminar Network Spiking in the Visual Cortex

PubMed Central

Forsberg, Lars E.; Bonde, Lars H.; Harvey, Michael A.; Roland, Per E.

2016-01-01

Most neurons have a threshold separating the silent non-spiking state and the state of producing temporal sequences of spikes. But neurons in vivo also have a second threshold, found recently in granular layer neurons of the primary visual cortex, separating spontaneous ongoing spiking from visually evoked spiking driven by sharp transients. Here we examine whether this second threshold exists outside the granular layer and examine details of transitions between spiking states in ferrets exposed to moving objects. We found the second threshold, separating spiking states evoked by stationary and moving visual stimuli from the spontaneous ongoing spiking state, in all layers and zones of areas 17 and 18 indicating that the second threshold is a property of the network. Spontaneous and evoked spiking, thus can easily be distinguished. In addition, the trajectories of spontaneous ongoing states were slow, frequently changing direction. In single trials, sharp as well as smooth and slow transients transform the trajectories to be outward directed, fast and crossing the threshold to become evoked. Although the speeds of the evolution of the evoked states differ, the same domain of the state space is explored indicating uniformity of the evoked states. All evoked states return to the spontaneous evoked spiking state as in a typical mono-stable dynamical system. In single trials, neither the original spiking rates, nor the temporal evolution in state space could distinguish simple visual scenes. PMID:27582693

Using Static Percentiles of AE9/AP9 to Approximate Dynamic Monte Carlo Runs for Radiation Analysis of Spiral Transfer Orbits

NASA Astrophysics Data System (ADS)

Kwan, Betty P.; O'Brien, T. Paul

2015-06-01

The Aerospace Corporation performed a study to determine whether static percentiles of AE9/AP9 can be used to approximate dynamic Monte Carlo runs for radiation analysis of spiral transfer orbits. Solar panel degradation is a major concern for solar-electric propulsion because solar-electric propulsion depends on the power output of the solar panel. Different spiral trajectories have different radiation environments that could lead to solar panel degradation. Because the spiral transfer orbits only last weeks to months, an average environment does not adequately address the possible transient enhancements of the radiation environment that must be accounted for in optimizing the transfer orbit trajectory. Therefore, to optimize the trajectory, an ensemble of Monte Carlo simulations of AE9/AP9 would normally be run for every spiral trajectory to determine the 95th percentile radiation environment. To avoid performing lengthy Monte Carlo dynamic simulations for every candidate spiral trajectory in the optimization, we found a static percentile that would be an accurate representation of the full Monte Carlo simulation for a representative set of spiral trajectories. For 3 LEO to GEO and 1 LEO to MEO trajectories, a static 90th percentile AP9 is a good approximation of the 95th percentile fluence with dynamics for 4-10 MeV protons, and a static 80th percentile AE9 is a good approximation of the 95th percentile fluence with dynamics for 0.5-2 MeV electrons. While the specific percentiles chosen cannot necessarily be used in general for other orbit trade studies, the concept of determining a static percentile as a quick approximation to a full Monte Carlo ensemble of simulations can likely be applied to other orbit trade studies. We expect the static percentile to depend on the region of space traversed, the mission duration, and the radiation effect considered.

The role of invariant manifolds in lowthrust trajectory design (part III)

NASA Technical Reports Server (NTRS)

Lo, Martin W.; Anderson, Rodney L.; Lam, Try; Whiffen, Greg

2006-01-01

This paper is the third in a series to explore the role of invariant manifolds in the design of low thrust trajectories. In previous papers, we analyzed an impulsive thrust resonant gravity assist flyby trajectory to capture into Europa orbit using the invariant manifolds of unstable resonant periodic orbits and libration orbits. The energy savings provided by the gravity assist may be interpreted dynamically as the result of a finite number of intersecting invariant manifolds. In this paper we demonstrate that the same dynamics is at work for low thrust trajectories with resonant flybys and low energy capture. However, in this case, the flybys and capture are effected by continuous families of intersecting invariant manifolds.

Attractors of equations of non-Newtonian fluid dynamics

NASA Astrophysics Data System (ADS)

Zvyagin, V. G.; Kondrat'ev, S. K.

2014-10-01

This survey describes a version of the trajectory-attractor method, which is applied to study the limit asymptotic behaviour of solutions of equations of non-Newtonian fluid dynamics. The trajectory-attractor method emerged in papers of the Russian mathematicians Vishik and Chepyzhov and the American mathematician Sell under the condition that the corresponding trajectory spaces be invariant under the translation semigroup. The need for such an approach was caused by the fact that for many equations of mathematical physics for which the Cauchy initial-value problem has a global (weak) solution with respect to the time, the uniqueness of such a solution has either not been established or does not hold. In particular, this is the case for equations of fluid dynamics. At the same time, trajectory spaces invariant under the translation semigroup could not be constructed for many equations of non-Newtonian fluid dynamics. In this connection, a different approach to the construction of trajectory attractors for dissipative systems was proposed in papers of Zvyagin and Vorotnikov without using invariance of trajectory spaces under the translation semigroup and is based on the topological lemma of Shura-Bura. This paper presents examples of equations of non-Newtonian fluid dynamics (the Jeffreys system describing movement of the Earth's crust, the model of motion of weak aqueous solutions of polymers, a system with memory) for which the aforementioned construction is used to prove the existence of attractors in both the autonomous and the non-autonomous cases. At the beginning of the paper there is also a brief exposition of the results of Ladyzhenskaya on the existence of attractors of the two-dimensional Navier-Stokes system and the result of Vishik and Chepyzhov for the case of attractors of the three-dimensional Navier-Stokes system. Bibliography: 34 titles.

Hierarchical Motion Planning for Autonomous Aerial and Terrestrial Vehicles

NASA Astrophysics Data System (ADS)

Cowlagi, Raghvendra V.

Autonomous mobile robots---both aerial and terrestrial vehicles---have gained immense importance due to the broad spectrum of their potential military and civilian applications. One of the indispensable requirements for the autonomy of a mobile vehicle is the vehicle's capability of planning and executing its motion, that is, finding appropriate control inputs for the vehicle such that the resulting vehicle motion satisfies the requirements of the vehicular task. The motion planning and control problem is inherently complex because it involves two disparate sub-problems: (1) satisfaction of the vehicular task requirements, which requires tools from combinatorics and/or formal methods, and (2) design of the vehicle control laws, which requires tools from dynamical systems and control theory. Accordingly, this problem is usually decomposed and solved over two levels of hierarchy. The higher level, called the geometric path planning level, finds a geometric path that satisfies the vehicular task requirements, e.g., obstacle avoidance. The lower level, called the trajectory planning level, involves sufficient smoothening of this geometric path followed by a suitable time parametrization to obtain a reference trajectory for the vehicle. Although simple and efficient, such hierarchical decomposition suffers a serious drawback: the geometric path planner has no information of the kinematical and dynamical constraints of the vehicle. Consequently, the geometric planner may produce paths that the trajectory planner cannot transform into a feasible reference trajectory. Two main ideas appear in the literature to remedy this problem: (a) randomized sampling-based planning, which eliminates the geometric planner altogether by planning in the vehicle state space, and (b) geometric planning supported by feedback control laws. The former class of methods suffer from a lack of optimality of the resultant trajectory, while the latter class of methods makes a restrictive assumption concerning the vehicle kinematical model. We propose a hierarchical motion planning framework based on a novel mode of interaction between these two levels of planning. This interaction rests on the solution of a special shortest-path problem on graphs, namely, one using costs defined on multiple edge transitions in the path instead of the usual single edge transition costs. These costs are provided by a local trajectory generation algorithm, which we implement using model predictive control and the concept of effective target sets for simplifying the non-convex constraints involved in the problem. The proposed motion planner ensures "consistency" between the two levels of planning, i.e., a guarantee that the higher level geometric path is always associated with a kinematically and dynamically feasible trajectory. The main contributions of this thesis are: 1. A motion planning framework based on history-dependent costs (H-costs) in cell decomposition graphs for incorporating vehicle dynamical constraints: this framework offers distinct advantages in comparison with the competing approaches of discretization of the state space, of randomized sampling-based motion planning, and of local feedback-based, decoupled hierarchical motion planning, 2. An efficient and flexible algorithm for finding optimal H-cost paths, 3. A precise and general formulation of a local trajectory problem (the tile motion planning problem) that allows independent development of the discrete planner and the trajectory planner, while maintaining "compatibility" between the two planners, 4. A local trajectory generation algorithm using mpc, and the application of the concept of effective target sets for a significant simplification of the local trajectory generation problem, 5. The geometric analysis of curvature-bounded traversal of rectangular channels, leading to less conservative results in comparison with a result reported in the literature, and also to the efficient construction of effective target sets for the solution of the tile motion planning problem, 6. A wavelet-based multi-resolution path planning scheme, and a proof of completeness of the proposed scheme: such proofs are altogether absent from other works on multi-resolution path planning, 7. A technique for extracting all information about cells---namely, the locations, the sizes, and the associated image intensities---directly from the set of significant detail coefficients considered for path planning at a given iteration, and 8. The extension of the multi-resolution path planning scheme to include vehicle dynamical constraints using the aforementioned history-dependent costs approach. The future work includes an implementation of the proposed framework involving a discrete planner that solves classical planning problems more general than the single-query path planning problem considered thus far, and involving trajectory generation schemes for realistic vehicle dynamical models such as the bicycle model.

Optimizing Mars Airplane Trajectory with the Application Navigation System

NASA Technical Reports Server (NTRS)

Frumkin, Michael; Riley, Derek

2004-01-01

Planning complex missions requires a number of programs to be executed in concert. The Application Navigation System (ANS), developed in the NAS Division, can execute many interdependent programs in a distributed environment. We show that the ANS simplifies user effort and reduces time in optimization of the trajectory of a martian airplane. We use a software package, Cart3D, to evaluate trajectories and a shortest path algorithm to determine the optimal trajectory. ANS employs the GridScape to represent the dynamic state of the available computer resources. Then, ANS uses a scheduler to dynamically assign ready task to machine resources and the GridScape for tracking available resources and forecasting completion time of running tasks. We demonstrate system capability to schedule and run the trajectory optimization application with efficiency exceeding 60% on 64 processors.

Assessing intra- and inter-regional climate effects on Douglas-fir biomass dynamics in Oregon and Washington, USA

Treesearch

David M. Bell; Andrew N. Gray

2016-01-01

While ecological succession shapes contemporary forest structure and dynamics, other factors like forest structure (dense vs. sparse canopies) and climate may alter structural trajectories. To assess potential sources of variation in structural trajectories, we examined proportional biomass change for a regionally dominant tree species, Douglas-fir (...

A walk through the approximations of ab initio multiple spawning

NASA Astrophysics Data System (ADS)

Mignolet, Benoit; Curchod, Basile F. E.

2018-04-01

Full multiple spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical trajectories. The couplings between trajectory basis functions can be approximated to treat molecular systems, leading to the ab initio multiple spawning method which has been successfully employed to study the photochemistry and photophysics of several molecules. However, a detailed investigation of its approximations and their consequences is currently missing in the literature. In this work, we simulate the explicit photoexcitation and subsequent excited-state dynamics of a simple system, LiH, and we analyze (i) the effect of the ab initio multiple spawning approximations on different observables and (ii) the convergence of the ab initio multiple spawning results towards numerically exact quantum dynamics upon a progressive relaxation of these approximations. We show that, despite the crude character of the approximations underlying ab initio multiple spawning for this low-dimensional system, the qualitative excited-state dynamics is adequately captured, and affordable corrections can further be applied to ameliorate the coupling between trajectory basis functions.

Application of dynamic programming to control khuzestan water resources system

USGS Publications Warehouse

Jamshidi, M.; Heidari, M.

1977-01-01

An approximate optimization technique based on discrete dynamic programming called discrete differential dynamic programming (DDDP), is employed to obtain the near optimal operation policies of a water resources system in the Khuzestan Province of Iran. The technique makes use of an initial nominal state trajectory for each state variable, and forms corridors around the trajectories. These corridors represent a set of subdomains of the entire feasible domain. Starting with such a set of nominal state trajectories, improvements in objective function are sought within the corridors formed around them. This leads to a set of new nominal trajectories upon which more improvements may be sought. Since optimization is confined to a set of subdomains, considerable savings in memory and computer time are achieved over that of conventional dynamic programming. The Kuzestan water resources system considered in this study is located in southwest Iran, and consists of two rivers, three reservoirs, three hydropower plants, and three irrigable areas. Data and cost benefit functions for the analysis were obtained either from the historical records or from similar studies. ?? 1977.

A walk through the approximations of ab initio multiple spawning.

PubMed

Mignolet, Benoit; Curchod, Basile F E

2018-04-07

Full multiple spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical trajectories. The couplings between trajectory basis functions can be approximated to treat molecular systems, leading to the ab initio multiple spawning method which has been successfully employed to study the photochemistry and photophysics of several molecules. However, a detailed investigation of its approximations and their consequences is currently missing in the literature. In this work, we simulate the explicit photoexcitation and subsequent excited-state dynamics of a simple system, LiH, and we analyze (i) the effect of the ab initio multiple spawning approximations on different observables and (ii) the convergence of the ab initio multiple spawning results towards numerically exact quantum dynamics upon a progressive relaxation of these approximations. We show that, despite the crude character of the approximations underlying ab initio multiple spawning for this low-dimensional system, the qualitative excited-state dynamics is adequately captured, and affordable corrections can further be applied to ameliorate the coupling between trajectory basis functions.

Coupled orbit-attitude mission design in the circular restricted three-body problem

NASA Astrophysics Data System (ADS)

Guzzetti, Davide

Trajectory design increasingly leverages multi-body dynamical structures that are based on an understanding of various types of orbits in the Circular Restricted Three-Body Problem (CR3BP). Given the more complex dynamical environment, mission applications may also benefit from deeper insight into the attitude motion. In this investigation, the attitude dynamics are coupled with the trajectories in the CR3BP. In a highly sensitive dynamical model, such as the orbit-attitude CR3BP, periodic solutions allow delineation of the fundamental dynamical structures. Periodic solutions are also a subset of motions that are bounded over an infinite time-span (assuming no perturbing factors), without the necessity to integrate over an infinite time interval. Euler equations of motion and quaternion kinematics describe the rotational behavior of the spacecraft, whereas the translation of the center of mass is modeled in the CR3BP equations. A multiple shooting and continuation procedure are employed to target orbit-attitude periodic solutions in this model. Application of Floquet theory, Poincare mapping, and grid search to identify initial guesses for the targeting algorithm is described. In the Earth-Moon system, representative scenarios are explored for axisymmetric vehicles with various inertia characteristics, assuming that the vehicles move along Lyapunov, halo as well as distant retrograde orbits. A rich structure of possible periodic behaviors appears to pervade the solution space in the coupled problem. The stability analysis of the attitude dynamics for the selected families is included. Among the computed solutions, marginally stable and slowly diverging rotational behaviors exist and may offer interesting mission applications. Additionally, the solar radiation pressure is included and a fully coupled orbit-attitude model is developed. With specific application to solar sails, various guidance algorithms are explored to direct the spacecraft along a desired path, when the mutual interaction between orbit and attitude dynamics is considered. Each strategy implements a different form of control input, ranging from instantaneous reorientation of the sail pointing direction to the application of control torques, and it is demonstrated within a simple station keeping scenario.

Dynamic heterogeneity in the folding/unfolding transitions of FiP35

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

Mori, Toshifumi, E-mail: mori@ims.ac.jp; Saito, Shinji, E-mail: shinji@ims.ac.jp

Molecular dynamics simulations have become an important tool in studying protein dynamics over the last few decades. Atomistic simulations on the order of micro- to milliseconds are becoming feasible and are used to study the state-of-the-art experiments in atomistic detail. Yet, analyzing the high-dimensional-long-temporal trajectory data is still a challenging task and sometimes leads to contradictory results depending on the analyses. To reveal the dynamic aspect of the trajectory, here we propose a simple approach which uses a time correlation function matrix and apply to the folding/unfolding trajectory of FiP35 WW domain [Shaw et al., Science 330, 341 (2010)]. Themore » approach successfully characterizes the slowest mode corresponding to the folding/unfolding transitions and determines the free energy barrier indicating that FiP35 is not an incipient downhill folder. The transition dynamics analysis further reveals that the folding/unfolding transition is highly heterogeneous, e.g., the transition path time varies by ∼100 fold. We identify two misfolded states and show that the dynamic heterogeneity in the folding/unfolding transitions originates from the trajectory being trapped in the misfolded and half-folded intermediate states rather than the diffusion driven by a thermal noise. The current results help reconcile the conflicting interpretations of the folding mechanism and highlight the complexity in the folding dynamics. This further motivates the need to understand the transition dynamics beyond a simple free energy picture using simulations and single-molecule experiments.« less

Common aero vehicle autonomous reentry trajectory optimization satisfying waypoint and no-fly zone constraints

NASA Astrophysics Data System (ADS)

Jorris, Timothy R.

2007-12-01

To support the Air Force's Global Reach concept, a Common Aero Vehicle is being designed to support the Global Strike mission. "Waypoints" are specified for reconnaissance or multiple payload deployments and "no-fly zones" are specified for geopolitical restrictions or threat avoidance. Due to time critical targets and multiple scenario analysis, an autonomous solution is preferred over a time-intensive, manually iterative one. Thus, a real-time or near real-time autonomous trajectory optimization technique is presented to minimize the flight time, satisfy terminal and intermediate constraints, and remain within the specified vehicle heating and control limitations. This research uses the Hypersonic Cruise Vehicle (HCV) as a simplified two-dimensional platform to compare multiple solution techniques. The solution techniques include a unique geometric approach developed herein, a derived analytical dynamic optimization technique, and a rapidly emerging collocation numerical approach. This up-and-coming numerical technique is a direct solution method involving discretization then dualization, with pseudospectral methods and nonlinear programming used to converge to the optimal solution. This numerical approach is applied to the Common Aero Vehicle (CAV) as the test platform for the full three-dimensional reentry trajectory optimization problem. The culmination of this research is the verification of the optimality of this proposed numerical technique, as shown for both the two-dimensional and three-dimensional models. Additionally, user implementation strategies are presented to improve accuracy and enhance solution convergence. Thus, the contributions of this research are the geometric approach, the user implementation strategies, and the determination and verification of a numerical solution technique for the optimal reentry trajectory problem that minimizes time to target while satisfying vehicle dynamics and control limitation, and heating, waypoint, and no-fly zone constraints.

SU-G-TeP4-15: The Roucoulette: A Set of Quality Control Tests for Dynamic Trajectory (4Pi) Treatment Delivery Techniques

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

Teke, T

Purpose: To present and validate a set of quality control tests for trajectory treatment delivery using synchronized dynamic couch (translation and rotation), MLC and collimator motion. Methods: The quality control tests are based on the Picket fence test, which consist of 5 narrow band 2mm width spaced at 2.5cm intervals, and adds progressively synchronized dynamic motions. The tests were exposed on GafChromic EBT3 films. The first test is a regular (no motion and MLC static while beam is on) Picket Fence test used as baseline. The second test includes simultaneous collimator and couch rotation, each stripe corresponding to a differentmore » rotation speed. Errors in these tests were introduced (0.5 degree and 1 degree error in rotation synchronization) to assess the error sensitivity of this test. The second test is similar to the regular Picket Fence but now including dynamic MLC motion and couch translation (including acceleration during delivery) while the beam is on. Finally in the third test, which is a combination of the first and second test, the Picket Fence pattern is delivered using synchronized collimator and couch rotation and synchronized dynamic MLC and couch translation including acceleration. Films were analyzed with FilmQA Pro. Results: The distance between the peaks in the dose profile where measured (18.5cm away from the isocentre in the inplane direction where non synchronized rotation would have the largest effect) and compared to the regular Picket Fence tests. For well synchronized motions distances between peaks where between 24.9–25.4 mm identical to the regular Picket Fence test. This range increased to 24.4–26.4mm and 23.4–26.4mm for 0.5 degree and 1 degree error respectively. The amplitude also decreased up to 15% when errors are introduced. Conclusion: We demonstrated that the Roucoulette tests can be used as a quality control tests for trajectory treatment delivery using synchronized dynamic motion.« less

The Role of Family Income Dynamics in Predicting Trajectories of Internalizing and Externalizing Problems.

PubMed

Miller, Portia; Votruba-Drzal, Elizabeth

2017-04-01

Economic disparities in children's behavioral functioning have been observed in prior research. Yet, studies have ignored important perspectives from developmental psychopathology and have not delineated how aspects of income dynamics (i.e., cumulative family income versus income volatility) differentially relate to behavior problems. To address these limitations, the current study examined how both cumulative income and income volatility predict trajectories of children's internalizing and externalizing problems from kindergarten through fifth grade in a nationally representative sample of 10,900 children (51.4 % male). Results showed four distinct trajectories of internalizing problems and five distinct externalizing trajectories. Family income dynamics were related to trajectory group membership. Specifically, increased cumulative income decreased risk of membership in mid-increasing and mid-stable internalizing groups, and children whose families experienced multiple waves of income loss were 2.4 times as likely to be in the mid-increasing group instead of the low-stable group. With respect to externalizing, higher cumulative income increased the likelihood of belonging in the group exhibiting stably low externalizing problems. Experiencing income loss increased the risk of belonging in the trajectory group exhibiting chronically high externalizing behaviors. These results enhance our knowledge of the role of family income in the development of behavior problems.

Dynamic Weather Routes: A Weather Avoidance Concept for Trajectory-Based Operations

NASA Technical Reports Server (NTRS)

McNally, B. David; Love, John

2011-01-01

The integration of convective weather modeling with trajectory automation for conflict detection, trial planning, direct routing, and auto resolution has uncovered a concept that could help controllers, dispatchers, and pilots identify improved weather routes that result in significant savings in flying time and fuel burn. Trajectory automation continuously and automatically monitors aircraft in flight to find those that could potentially benefit from improved weather reroutes. Controllers, dispatchers, and pilots then evaluate reroute options to assess their suitability given current weather and traffic. In today's operations aircraft fly convective weather avoidance routes that were implemented often hours before aircraft approach the weather and automation does not exist to automatically monitor traffic to find improved weather routes that open up due to changing weather conditions. The automation concept runs in real-time and employs two keysteps. First, a direct routing algorithm automatically identifies flights with large dog legs in their routes and therefore potentially large savings in flying time. These are common - and usually necessary - during convective weather operations and analysis of Fort Worth Center traffic shows many aircraft with short cuts that indicate savings on the order of 10 flying minutes. The second and most critical step is to apply trajectory automation with weather modeling to determine what savings could be achieved by modifying the direct route such that it avoids weather and traffic and is acceptable to controllers and flight crews. Initial analysis of Fort Worth Center traffic suggests a savings of roughly 50% of the direct route savings could be achievable.The core concept is to apply trajectory automation with convective weather modeling in real time to identify a reroute that is free of weather and traffic conflicts and indicates enough time and fuel savings to be considered. The concept is interoperable with today's integrated FMS/datalink. Auxiliary(lat/long) waypoints define a minimum delay reroute between current position and a downstream capture fix beyond the weather. These auxiliary waypoints can be uplinked to equipped aircraft and auto-loaded into the FMS. Alternatively, for unequipped aircraft, auxiliary waypoints can be replaced by nearby named fixes, but this could reduce potential savings. The presentation includes an overview of the automation approach and focuses on several cases in terms of potential savings, reroute complexity, best auxiliary waypoint solution vs. named fix solution, and other metrics.

Enhanced sampling by multiple molecular dynamics trajectories: carbonmonoxy myoglobin 10 micros A0-->A(1-3) transition from ten 400 picosecond simulations.

PubMed

Loccisano, Anne E; Acevedo, Orlando; DeChancie, Jason; Schulze, Brita G; Evanseck, Jeffrey D

2004-05-01

The utility of multiple trajectories to extend the time scale of molecular dynamics simulations is reported for the spectroscopic A-states of carbonmonoxy myoglobin (MbCO). Experimentally, the A0-->A(1-3) transition has been observed to be 10 micros at 300 K, which is beyond the time scale of standard molecular dynamics simulations. To simulate this transition, 10 short (400 ps) and two longer time (1.2 ns) molecular dynamics trajectories, starting from five different crystallographic and solution phase structures with random initial velocities centered in a 37 A radius sphere of water, have been used to sample the native-fold of MbCO. Analysis of the ensemble of structures gathered over the cumulative 5.6 ns reveals two biomolecular motions involving the side chains of His64 and Arg45 to explain the spectroscopic states of MbCO. The 10 micros A0-->A(1-3) transition involves the motion of His64, where distance between His64 and CO is found to vary up to 8.8 +/- 1.0 A during the transition of His64 from the ligand (A(1-3)) to bulk solvent (A0). The His64 motion occurs within a single trajectory only once, however the multiple trajectories populate the spectroscopic A-states fully. Consequently, multiple independent molecular dynamics simulations have been found to extend biomolecular motion from 5 ns of total simulation to experimental phenomena on the microsecond time scale.

Optimization design and dynamic analysis on the drive mechanisms of flapping-wing air vehicles based on flapping trajectories

NASA Astrophysics Data System (ADS)

Xie, Lingwang; Zhang, Xingwei; Luo, Pan; Huang, Panpan

2017-10-01

The optimization designs and dynamic analysis on the driving mechanism of flapping-wing air vehicles on base of flapping trajectory patterns is carried out in this study. Three different driving mechanisms which are spatial double crank-rocker, plane five-bar and gear-double slider, are systematically optimized and analysed by using the Mat lab and Adams software. After a series debugging on the parameter, the comparatively ideal flapping trajectories are obtained by the simulation of Adams. Present results indicate that different drive mechanisms output different flapping trajectories and have their unique characteristic. The spatial double crank-rocker mechanism can only output the arc flapping trajectory and it has the advantages of small volume, high flexibility and efficient space utilization. Both planar five-bar mechanism and gear-double slider mechanism can output the oval, figure of eight and double eight flapping trajectories. Nevertheless, the gear-double slider mechanism has the advantage of convenient parameter setting and better performance in output double eight flapping trajectory. This study can provide theoretical basis and helpful reference for the design of the drive mechanisms of flapping-wing air vehicles with different output flapping trajectories.

On the evolution of flow topology in turbulent Rayleigh-Bénard convection

NASA Astrophysics Data System (ADS)

Dabbagh, F.; Trias, F. X.; Gorobets, A.; Oliva, A.

2016-11-01

Small-scale dynamics is the spirit of turbulence physics. It implicates many attributes of flow topology evolution, coherent structures, hairpin vorticity dynamics, and mechanism of the kinetic energy cascade. In this work, several dynamical aspects of the small-scale motions have been numerically studied in a framework of Rayleigh-Bénard convection (RBC). To do so, direct numerical simulations have been carried out at two Rayleigh numbers Ra = 108 and 1010, inside an air-filled rectangular cell of aspect ratio unity and π span-wise open-ended distance. As a main feature, the average rate of the invariants of the velocity gradient tensor (QG, RG) has displayed the so-called "teardrop" spiraling shape through the bulk region. Therein, the mean trajectories are swirling inwards revealing a periodic spin around the converging origin of a constant period that is found to be proportional to the plumes lifetime. This suggests that the thermal plumes participate in the coherent large-scale circulation and the turbulent wind created in the bulk. Particularly, it happens when the plumes elongate substantially to contribute to the large-scale eddies at the lower turbulent state. Supplementary small-scale properties, which are widely common in many turbulent flows have been observed in RBC. For example, the strong preferential alignment of vorticity with the intermediate eigenstrain vector, and the asymmetric alignment between vorticity and the vortex-stretching vector. It has been deduced that in a hard turbulent flow regime, local self-amplifications of straining regions aid in contracting the vorticity worms, and enhance the local interactions vorticity/strain to support the linear vortex-stretching contributions. On the other hand, the evolution of invariants pertained to the traceless part of velocity-times-temperature gradient tensor has also been considered in order to determine the role of thermals in the fine-scale dynamics. These new invariants show an incorporation of kinetic and thermal gradient dynamics that indicate directly the evolution and lifetime of thermal plume structures. By applying an identical approach, the rates of the new invariants have shown a symmetric cycling behaviour decaying towards two skew-symmetric converging origins at the lower Ra number. The trajectories near origins address the hot and cold coherent plumes that travel as an average large-scale heat flux in the sidewall vicinities, and denote a periodic spin period close to the plumes lifetime. At the hard turbulent case, the spiraling trajectories travel in shorter tracks to reveal the reduced lifetime of plumes under the dissipative and mixing effects. The turbulent background kinetic derivatives get self-amplified and the trajectories converge to a zero-valued origin indicating that there is no contribution from the plumes to the average coherent large scales of heat flux. These and other peculiar scrutinies on the small-scale motions in RBC have been enlightened, and may have a fruitful consequence on modelling approaches of buoyancy-driven turbulence.

Langevin synchronization in a time-dependent, harmonic basin: An exact solution in 1D

NASA Astrophysics Data System (ADS)

Cadilhe, A.; Voter, Arthur F.

2018-02-01

The trajectories of two particles undergoing Langevin dynamics while sharing a common noise sequence can merge into a single (master) trajectory. Here, we present an exact solution for a particle undergoing Langevin dynamics in a harmonic, time-dependent potential, thus extending the idea of synchronization to nonequilibrium systems. We calculate the synchronization level, i.e., the mismatch between two trajectories sharing a common noise sequence, in the underdamped, critically damped, and overdamped regimes. Finally, we provide asymptotic expansions in various limiting cases and compare to the time independent case.

Vortex Airy beams directly generated via liquid crystal q-Airy-plates

NASA Astrophysics Data System (ADS)

Wei, Bing-Yan; Liu, Sheng; Chen, Peng; Qi, Shu-Xia; Zhang, Yi; Hu, Wei; Lu, Yan-Qing; Zhao, Jian-Lin

2018-03-01

Liquid crystal q-Airy-plates with director distributions integrated by q-plates and polarization Airy masks are proposed and demonstrated via the photoalignment technique. Single/dual vortex Airy beams of opposite topological charges and orthogonal circular polarizations are directly generated with polarization-controllable characteristic. The singular phase of the vortex part is verified by both astigmatic transformation and digital holography. The trajectory of vortex Airy beams is investigated, manifesting separate propagation dynamics of optical vortices and Airy beams. Meanwhile, Airy beams still keep their intrinsic transverse acceleration, self-healing, and nondiffraction features. This work provides a versatile candidate for generating high-quality vortex Airy beams.

Strategies and trajectories of coral reef fish larvae optimizing self-recruitment.

PubMed

Irisson, Jean-Olivier; LeVan, Anselme; De Lara, Michel; Planes, Serge

2004-03-21

Like many marine organisms, most coral reef fishes have a dispersive larval phase. The fate of this phase is of great concern for their ecology as it may determine population demography and connectivity. As direct study of the larval phase is difficult, we tackle the question of dispersion from an opposite point of view and study self-recruitment. In this paper, we propose a mathematical model of the pelagic phase, parameterized by a limited number of factors (currents, predator and prey distributions, energy budgets) and which focuses on the behavioral response of the larvae to these factors. We evaluate optimal behavioral strategies of the larvae (i.e. strategies that maximize the probability of return to the natal reef) and examine the trajectories of dispersal that they induce. Mathematically, larval behavior is described by a controlled Markov process. A strategy induces a sequence, indexed by time steps, of "decisions" (e.g. looking for food, swimming in a given direction). Biological, physical and topographic constraints are captured through the transition probabilities and the sets of possible decisions. Optimal strategies are found by means of the so-called stochastic dynamic programming equation. A computer program is developed and optimal decisions and trajectories are numerically derived. We conclude that this technique can be considered as a good tool to represent plausible larval behaviors and that it has great potential in terms of theoretical investigations and also for field applications.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Advances in Quantum Trajectory Approaches to Dynamics

NASA Astrophysics Data System (ADS)

Askar, Attila

2001-03-01

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

On the Influence of the Coupling Strength among Chua’s Circuits on the Structure of Their Hyper-Chaotic Attractors

NASA Astrophysics Data System (ADS)

Freud, Sven; Plaga, Rainer; Breithaupt, Ralph

2016-06-01

The hyper-chaotic strange attractor of systems of four Chua’s circuits that are mutually coupled by three strong and three weak couplings is studied, both experimentally and via simulation. A new metric to compare strange attractors is presented. It is found that the strength of the couplings between circuits have a complex and determining influence on the probability for the presence of a trajectory within their attractors. This influence is strictly local, i.e. the probability of the presence of the trajectories is determined by the coupling strength to the directly adjacent circuits and independent of the coupling strengths among other circuits. Fluctuations in the properties of Chua’s circuits due to random fluctuations during the production of its components have a significant influence on the probability of presence of the attractor’s trajectories that could be qualitatively, but not quantitatively, modeled by our simulation. The consequences of these results for the possibility to construct “physical unclonable functions” as networks of Chua’s circuits with a hyper-chaotic dynamics are discussed.

Measurement of three-dimensional posture and trajectory of lower body during standing long jumping utilizing body-mounted sensors.

PubMed

Ibata, Yuki; Kitamura, Seiji; Motoi, Kosuke; Sagawa, Koichi

2013-01-01

The measurement method of three-dimensional posture and flying trajectory of lower body during jumping motion using body-mounted wireless inertial measurement units (WIMU) is introduced. The WIMU is composed of three-dimensional (3D) accelerometer and gyroscope of two kinds with different dynamic range and one 3D geomagnetic sensor to adapt to quick movement. Three WIMUs are mounted under the chest, right thigh and right shank. Thin film pressure sensors are connected to the shank WIMU and are installed under right heel and tiptoe to distinguish the state of the body motion between grounding and jumping. Initial and final postures of trunk, thigh and shank at standing-still are obtained using gravitational acceleration and geomagnetism. The posture of body is determined using the 3D direction of each segment updated by the numerical integration of angular velocity. Flying motion is detected from pressure sensors and 3D flying trajectory is derived by the double integration of trunk acceleration applying the 3D velocity of trunk at takeoff. Standing long jump experiments are performed and experimental results show that the joint angle and flying trajectory agree with the actual motion measured by the optical motion capture system.

Space shuttle launch vehicle performance trajectory, exchange ratios, and dispersion analysis

NASA Technical Reports Server (NTRS)

Toelle, R. G.; Blackwell, D. L.; Lott, L. N.

1973-01-01

A baseline space shuttle performance trajectory for Mission 3A launched from WTR has been generated. Design constraints of maximum dynamic pressure, longitudinal acceleration, and delivered payload were satisfied. Payload exchange ratios are presented with explanation on use. Design envelopes of dynamic pressure, SRB staging point, aerodynamic heating and flight performance reserves are calculated and included.

A dynamical systems approach to actin-based motility in Listeria monocytogenes

NASA Astrophysics Data System (ADS)

Hotton, S.

2010-11-01

A simple kinematic model for the trajectories of Listeria monocytogenes is generalized to a dynamical system rich enough to exhibit the resonant Hopf bifurcation structure of excitable media and simple enough to be studied geometrically. It is shown how L. monocytogenes trajectories and meandering spiral waves are organized by the same type of attracting set.

Comparing Classical Water Models Using Molecular Dynamics to Find Bulk Properties

ERIC Educational Resources Information Center

Kinnaman, Laura J.; Roller, Rachel M.; Miller, Carrie S.

2018-01-01

A computational chemistry exercise for the undergraduate physical chemistry laboratory is described. In this exercise, students use the molecular dynamics package Amber to generate trajectories of bulk liquid water for 4 different water models (TIP3P, OPC, SPC/E, and TIP4Pew). Students then process the trajectory to calculate structural (radial…

Future mission studies: Forecasting solar flux directly from its chaotic time series

NASA Technical Reports Server (NTRS)

Ashrafi, S.

1991-01-01

The mathematical structure of the programs written to construct a nonlinear predictive model to forecast solar flux directly from its time series without reference to any underlying solar physics is presented. This method and the programs are written so that one could apply the same technique to forecast other chaotic time series, such as geomagnetic data, attitude and orbit data, and even financial indexes and stock market data. Perhaps the most important application of this technique to flight dynamics is to model Goddard Trajectory Determination System (GTDS) output of residues between observed position of spacecraft and calculated position with no drag (drag flag = off). This would result in a new model of drag working directly from observed data.

Trajectory optimization for the National Aerospace Plane

NASA Technical Reports Server (NTRS)

Lu, Ping

1992-01-01

The primary objective of this research is to develop an efficient and robust trajectory optimization tool for the optimal ascent problem of the National Aerospace Plane (NASP). This report is organized in the following order to summarize the complete work: Section two states the formulation and models of the trajectory optimization problem. An inverse dynamics approach to the problem is introduced in Section three. Optimal trajectories corresponding to various conditions and performance parameters are presented in Section four. A midcourse nonlinear feedback controller is developed in Section five. Section six demonstrates the performance of the inverse dynamics approach and midcourse controller during disturbances. Section seven discusses rocket assisted ascent which may be beneficial when orbital altitude is high. Finally, Section eight recommends areas of future research.

A practical six-degree of freedom solar sail dynamics model for optimizing solar sail trajectories with torque constraints

NASA Technical Reports Server (NTRS)

Lisano, Michael E.

2004-01-01

Controlled flight of a solar sail-propelled spacecraft ('sailcraft') is a six-degree-of-freedom dynamics problem. Current state-of-the-art tools that simulate and optimize the trajectories flown by sailcraft do not treat the full kinetic (i.e. force and torque-constrained) motion, instead treating a discrete history of commanded sail attitudes, and either neglecting the sail attitude motion over an integration timestep, or treating the attitude evolution kinematically with a spline or similar treatment. The present paper discusses an aspect of developing a next generation sailcraf trajectory designing optimization tool JPL, for NASA's Solar Sail Spaceflight Simulation Software (SS). The aspect discussed in an experimental approach to modeling full six-degree-of-freedom kinetic motion of a solar sail in a trajectory propagator. Early results from implementing this approach in a new trajectory propagation tool are given.

Tuning Bacterial Hydrodynamics with Magnetic Fields: A Path to Bacterial Robotics

NASA Astrophysics Data System (ADS)

Pierce, Christopher; Mumper, Eric; Brangham, Jack; Wijesinghe, Hiran; Lower, Stephen; Lower, Brian; Yang, Fengyuan; Sooryakumar, Ratnasingham

Magnetotactic Bacteria (MTB) are a group of motile prokaryotes that synthesize chains of lipid-bound, magnetic nano-particles. In this study, the innate magnetism of these flagellated swimmers is exploited to explore their hydrodynamics near confining surfaces, using the magnetic field as a tuning parameter. With weak (Gauss), uniform, external, magnetic ?elds and the field gradients arising from micro-magnetic surface patterns, the relative strength of hydrodynamic, magnetic and ?agellar force components is tuned through magnetic control of the bacteria's orientation and position. In addition to direct measurement of several hydrodynamic quantities related to the motility of individual cells, their tunable dynamics reveal a number of novel, highly controllable swimming behaviors with potential value in micro-robotics applications. Specifically, the experiments permit the MTB cells to be directed along parallel or divergent trajectories, suppress their flagellar forces through magnetic means, and induce transitions between planar, circulating trajectories and drifting, vertically oriented ``top-like'' motion. The implications of the work for fundamental hydrodynamics research as well as bacterially driven robotics applications will be discussed.

Optimal Control of Micro Grid Operation Mode Seamless Switching Based on Radau Allocation Method

NASA Astrophysics Data System (ADS)

Chen, Xiaomin; Wang, Gang

2017-05-01

The seamless switching process of micro grid operation mode directly affects the safety and stability of its operation. According to the switching process from island mode to grid-connected mode of micro grid, we establish a dynamic optimization model based on two grid-connected inverters. We use Radau allocation method to discretize the model, and use Newton iteration method to obtain the optimal solution. Finally, we implement the optimization mode in MATLAB and get the optimal control trajectory of the inverters.

Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr.

PubMed

Coutinho, Nayara D; Aquilanti, Vincenzo; Silva, Valter H C; Camargo, Ademir J; Mundim, Kleber C; de Oliveira, Heibbe C B

2016-07-14

Among four-atom processes, the reaction OH + HBr → H2O + Br is one of the most studied experimentally: its kinetics has manifested an unusual anti-Arrhenius behavior, namely, a marked decrease of the rate constant as the temperature increases, which has intrigued theoreticians for a long time. Recently, salient features of the potential energy surface have been characterized and most kinetic aspects can be considered as satisfactorily reproduced by classical trajectory simulations. Motivation of the work reported in this paper is the investigation of the stereodirectional dynamics of this reaction as the prominent reason for the peculiar kinetics: we started in a previous Letter ( J. Phys. Chem. Lett. 2015 , 6 , 1553 - 1558 ) a first-principles Born-Oppenheimer "canonical" molecular dynamics approach. Trajectories are step-by-step generated on a potential energy surface quantum mechanically calculated on-the-fly and are thermostatically equilibrated to correspond to a specific temperature. Here, refinements of the method permitted a major increase of the number of trajectories and the consideration of four temperatures -50, +200, +350, and +500 K, for which the sampling of initial conditions allowed us to characterize the stereodynamical effect. The role is documented of the adjustment of the reactants' mutual orientation to encounter the entrance into the "cone of acceptance" for reactivity. The aperture angle of this cone is dictated by a range of directions of approach compatible with the formation of the specific HOH angle of the product water molecule; and consistently the adjustment is progressively less effective the higher the kinetic energy. Qualitatively, this emerging picture corroborates experiments on this reaction, involving collisions of aligned and oriented molecular beams, and covering a range of energies higher than the thermal ones. The extraction of thermal rate constants from this molecular dynamics approach is discussed and the systematic sampling of the canonical ensemble is indicated as needed for quantitative comparison with the kinetic experiments.

Improved determination of dynamic balance using the centre of mass and centre of pressure inclination variables in a complete golf swing cycle.

PubMed

Choi, Ahnryul; Sim, Taeyong; Mun, Joung Hwan

2016-01-01

Golf requires proper dynamic balance to accurately control the club head through a harmonious coordination of each human segment and joint. In this study, we evaluated the ability for dynamic balance during a golf swing by using the centre of mass (COM)-centre of pressure (COP) inclination variables. Twelve professional, 13 amateur and 10 novice golfers participated in this study. Six infrared cameras, two force platforms and SB-Clinic software were used to measure the net COM and COP trajectories. In order to evaluate dynamic balance ability, the COM-COP inclination angle, COM-COP inclination angular velocity and normalised COM-COP inclination angular jerk were used. Professional golfer group revealed a smaller COM-COP inclination angle and angular velocity than novice golfer group in the lead/trail direction (P < 0.01). In the normalised COM-COP inclination angular jerk, the professional golfer group showed a lower value than the other two groups in all directions. Professional golfers tend to exhibit improved dynamic balance, and this can be attributed to the neuromusculoskeletal system that maintains balance with proper postural control. This study has the potential to allow for an evaluation of the dynamic balance mechanism and will provide useful basic information for swing training and prevention of golf injuries.

Learning State Space Dynamics in Recurrent Networks

NASA Astrophysics Data System (ADS)

Simard, Patrice Yvon

Fully recurrent (asymmetrical) networks can be used to learn temporal trajectories. The network is unfolded in time, and backpropagation is used to train the weights. The presence of recurrent connections creates internal states in the system which vary as a function of time. The resulting dynamics can provide interesting additional computing power but learning is made more difficult by the existence of internal memories. This study first exhibits the properties of recurrent networks in terms of convergence when the internal states of the system are unknown. A new energy functional is provided to change the weights of the units in order to the control the stability of the fixed points of the network's dynamics. The power of the resultant algorithm is illustrated with the simulation of a content addressable memory. Next, the more general case of time trajectories on a recurrent network is studied. An application is proposed in which trajectories are generated to draw letters as a function of an input. In another application of recurrent systems, a neural network certain temporal properties observed in human callosally sectioned brains. Finally the proposed algorithm for stabilizing dynamics around fixed points is extended to one for stabilizing dynamics around time trajectories. Its effects are illustrated on a network which generates Lisajous curves.

Paraxial propagation dynamics of the radially polarized Airy beams in uniaxial crystals orthogonal to the optical axis.

PubMed

Xie, Jintao; Zhang, Jianbin; Zheng, Xitao; Ye, Junran; Deng, Dongmei

2018-04-30

We study the paraxial propagation of the radially polarized Airy beams (RPAiBs) in uniaxial crystals orthogonal to the optical axis analytically and numerically. The propagation trajectory, the intensity and the radiation forces of the RPAiBs are investigated and the properties are elucidated by numerical examples in this paper. Results show that the RPAiBs evolve into the beams produced by the x-direction electric field (RPAiXBs) and the y-direction electric field (PRAiYBs) which are totally different in uniaxial crystals. During the propagation, the intensity of the RPAiXBs transfers from the side lobe in the x-direction to the main lobe and finally returns to the side lobe in the x-direction again, but that of the RPAiYBs transfers from the side lobe in the y-direction to the main lobe and flows to the side lobe in the x-direction at last. The effect of the intensity focusing for the RPAiXBs can be modulated by the ratio of the extraordinary index (ne) to the ordinary index (no) in anisotropic medium, which contributes to the intensity focusing of the RPAiBs in a short distance a lot. We can adjust the intensity distribution especially the focusing position, the propagation trajectory and the radiation forces distributions of the RPAiXBs through choosing an appropriate value of the ratio of ne to no to meet the actual usage accordingly.

Trajectories of Identity Formation Modes and Their Personality Context in Adolescence.

PubMed

Topolewska-Siedzik, Ewa; Cieciuch, Jan

2018-04-01

Identity formation is a dynamic process during adolescence. Trajectories of identity formation were assessed longitudinally in early and middle adolescents, taking into account the personality underpinnings of this process. Identity formation was conceptualized according to the circumplex of identity formation modes. The model distinguishes basic modes rooted in Marcia's categories of exploration and commitment. Plasticity and stability, the two higher order Big Five meta-traits, were used to assess personality underpinnings. This study includes five measurement waves over 1.5 years and involves 1,839 Polish participants; 914 early adolescents (53.9% girls) and 925 middle adolescents (63.8% girls). The results suggest that (1) the four identity formation modes change dynamically, showing linear and curvilinear growth and that (2) identity formation mode trajectories are more dynamic in middle adolescence than in early adolescence. The results also showed that, in the conditional model, (3) the higher-order personality factors and gender affect the growth factors of identity formation modes. Overall, trajectories of identity formation modes are more linear during early adolescence and more curvilinear during middle adolescence. The initial levels in identity trajectories are influenced by the personality metatraits but only plasticity is related to change among early adolescents.

Quantum trajectories for time-dependent adiabatic master equations

NASA Astrophysics Data System (ADS)

Yip, Ka Wa; Albash, Tameem; Lidar, Daniel A.

2018-02-01

We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension N instead of a complex density matrix of dimension N2, simulations of larger system sizes become feasible. The cost of running many trajectories, which is required to recover the master equation evolution, can be minimized by running the trajectories in parallel, making this method suitable for high performance computing clusters. In general, the trajectories method can provide up to a factor N advantage over directly solving the master equation. In special cases where only the expectation values of certain observables are desired, an advantage of up to a factor N2 is possible. We test the method by demonstrating agreement with direct solution of the quantum adiabatic master equation for 8-qubit quantum annealing examples. We also apply the quantum trajectories method to a 16-qubit example originally introduced to demonstrate the role of tunneling in quantum annealing, which is significantly more time consuming to solve directly using the master equation. The quantum trajectories method provides insight into individual quantum jump trajectories and their statistics, thus shedding light on open system quantum adiabatic evolution beyond the master equation.

Moyal dynamics and trajectories

NASA Astrophysics Data System (ADS)

Braunss, G.

2010-01-01

We give first an approximation of the operator δh: f → δhf := h*planckf - f*planckh in terms of planck2n, n >= 0, where h\\equiv h(p,q), (p,q)\\in {\\mathbb R}^{2 n} , is a Hamilton function and *planck denotes the star product. The operator, which is the generator of time translations in a *planck-algebra, can be considered as a canonical extension of the Liouville operator Lh: f → Lhf := {h, f}Poisson. Using this operator we investigate the dynamics and trajectories of some examples with a scheme that extends the Hamilton-Jacobi method for classical dynamics to Moyal dynamics. The examples we have chosen are Hamiltonians with a one-dimensional quartic potential and two-dimensional radially symmetric nonrelativistic and relativistic Coulomb potentials, and the Hamiltonian for a Schwarzschild metric. We further state a conjecture concerning an extension of the Bohr-Sommerfeld formula for the calculation of the exact eigenvalues for systems with classically periodic trajectories.

A Model Comparison for Characterizing Protein Motions from Structure

NASA Astrophysics Data System (ADS)

David, Charles; Jacobs, Donald

2011-10-01

A comparative study is made using three computational models that characterize native state dynamics starting from known protein structures taken from four distinct SCOP classifications. A geometrical simulation is performed, and the results are compared to the elastic network model and molecular dynamics. The essential dynamics is quantified by a direct analysis of a mode subspace constructed from ANM and a principal component analysis on both the FRODA and MD trajectories using root mean square inner product and principal angles. Relative subspace sizes and overlaps are visualized using the projection of displacement vectors on the model modes. Additionally, a mode subspace is constructed from PCA on an exemplar set of X-ray crystal structures in order to determine similarly with respect to the generated ensembles. Quantitative analysis reveals there is significant overlap across the three model subspaces and the model independent subspace. These results indicate that structure is the key determinant for native state dynamics.

Surface hopping investigation of the relaxation dynamics in radical cations

DOE PAGES

Assmann, Mariana; Weinacht, Thomas; Matsika, Spiridoula

2016-01-19

Ionization processes can lead to the formation of radical cations with population in several ionic states. In this study, we examine the dynamics of three radical cations starting from an excited ionic state using trajectory surface hopping dynamics in combination with multiconfigurational electronic structure methods. The efficiency of relaxation to the ground state is examined in an effort to understand better whether fragmentation of cations is likely to occur directly on excited states or after relaxation to the ground state. The results on cyclohexadiene, hexatriene, and uracil indicate that relaxation to the ground ionic state is very fast in thesemore » systems, while fragmentation before relaxation is rare. Ultrafast relaxation is facilitated by the close proximity of electronic states and the presence of two- and three-state conical intersections. Furthermore, examining the properties of the systems in the Franck-Condon region can give some insight into the subsequent dynamics.« less

Trajectory Adjustments Underlying Task-Specific Intermittent Force Behaviors and Muscular Rhythms

PubMed Central

Chen, Yi-Ching; Lin, Yen-Ting; Huang, Chien-Ting; Shih, Chia-Li; Yang, Zong-Ru; Hwang, Ing-Shiou

2013-01-01

Force intermittency is one of the major causes of motor variability. Focusing on the dynamics of force intermittency, this study was undertaken to investigate how force trajectory is fine-tuned for static and dynamic force-tracking of a comparable physical load. Twenty-two healthy adults performed two unilateral resistance protocols (static force-tracking at 75% maximal effort and dynamic force-tracking in the range of 50%–100% maximal effort) using the left hand. The electromyographic activity and force profile of the designated hand were monitored. Gripping force was off-line decomposed into a primary movement spectrally identical to the target motion and a force intermittency profile containing numerous force pulses. The results showed that dynamic force-tracking exhibited greater intermittency amplitude and force pulse but a smaller amplitude ratio of primary movement to force intermittency than static force-tracking. Multi-scale entropy analysis revealed that force intermittency during dynamic force-tracking was more complex on a low time scale but more regular on a high time scale than that of static force-tracking. Together with task-dependent force intermittency properties, dynamic force-tracking exhibited a smaller 8–12 Hz muscular oscillation but a more potentiated muscular oscillation at 35–50 Hz than static force-tracking. In conclusion, force intermittency reflects differing trajectory controls for static and dynamic force-tracking. The target goal of dynamic tracking is achieved through trajectory adjustments that are more intricate and more frequent than those of static tracking, pertaining to differing organizations and functioning of muscular oscillations in the alpha and gamma bands. PMID:24098640

Dune Erosion Models and Swash Zone Kinematics from Remote Video Observations

DTIC Science & Technology

2010-12-09

system. Thus, successful prediction of dune erosion requires knowledge of the expected trajectory of the eroding dune toe . If we describe the... dune toe trajectory as following a slope, βT, two end member retreat trajectories exist. The first would be direct landward erosion so that zb never...changes     0 0   T bb ztz  (2.24) The second end member trajectory is that erosion moves the dune toe directly up the foreshore slope

A Smoluchowski model of crystallization dynamics of small colloidal clusters

NASA Astrophysics Data System (ADS)

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

2011-10-01

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

All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies.

PubMed

Prior, C; Danilāne, L; Oganesyan, V S

2018-05-16

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of electron paramagnetic resonance (EPR) spectra of spin labelled DNA. Models for two structurally different DNA spin probes with either the rigid or flexible position of the nitroxide group in the base pair, employed in experimental studies previously, have been developed. By the application of the combined MD-EPR simulation methodology we aimed at the following. Firstly, to provide a test bed against a sensitive spectroscopic technique for the recently developed improved version of the parmbsc1 force field for MD modelling of DNA. The predicted EPR spectra show good agreement with the experimental ones available from the literature, thus confirming the accuracy of the currently employed DNA force fields. Secondly, to provide a quantitative interpretation of the motional contributions into the dynamics of spin probes in both duplex and single-strand DNA fragments and to analyse their perturbing effects on the local DNA structure. Finally, a combination of MD and EPR allowed us to test the validity of the application of the Model-Free (M-F) approach coupled with the partial averaging of magnetic tensors to the simulation of EPR spectra of DNA systems by comparing the resultant EPR spectra with those simulated directly from MD trajectories. The advantage of the M-F based EPR simulation approach over the direct propagation techniques is that it requires motional and order parameters that can be calculated from shorter MD trajectories. The reported MD-EPR methodology is transferable to the prediction and interpretation of EPR spectra of higher order DNA structures with novel types of spin labels.

Properties of the optimal trajectories for coplanar, aeroassisted orbital transfer

NASA Technical Reports Server (NTRS)

Miele, A.; Wang, T.; Deaton, A. W.

1990-01-01

The optimization of trajectories for coplaner, aeroassisted orbital transfer (AOT) from a high Earth orbit (HEO) to a low Earth orbit (LEO) is examined. In particular, HEO can be a geosynchronous Earth orbit (GEO). It is assumed that the initial and final orbits are circular, that the gravitational field is central and is governed by the inverse square law, and that two impulses are employed, one at HEO exit and one at LEO entry. During the atmospheric pass, the trajectory is controlled via the lift coefficient in such a way that the total characteristic velocity is minimized. First, an ideal optimal trajectory is determined analytically for lift coefficient unbounded. This trajectory is called grazing trajectory, because the atmospheric pass is made by flying at constant altitude along the edge of the atmosphere until the excess velocity is depleted. For the grazing trajectory, the lift coefficient varies in such a way that the lift, the centrifugal force due to the Earth's curvature, the weight, and the Coriolis force due to the Earth's rotation are in static balance. Also, the grazing trajectory minimizes the total characteristic velocity and simultaneously nearly minimizes the peak values of the altitude drop, dynamic pressure, and heating rate. Next, starting from the grazing trajectory results, a real optimal trajectory is determined numerically for the lift coefficient bounded from both below and above. This trajectory is characterized by atmospheric penetration with the smallest possible entry angle, followed by flight at the lift coefficient lower bound. Consistently with the grazing trajectory behavior, the real optimal trajectory minimizes the total characteristic velocity and simultaneously nearly minimizes the peak values of the altitude drop, the dynamic pressure, and the heating rate.

Implementation of optimal trajectory control of series resonant converter

NASA Technical Reports Server (NTRS)

Oruganti, Ramesh; Yang, James J.; Lee, Fred C.

1987-01-01

Due to the presence of a high-frequency LC tank circuit, the dynamics of a resonant converter are unpredictable. There is often a large surge of tank energy during transients. Using state-plane analysis technique, an optimal trajectory control utilizing the desired solution trajectory as the control law was previously proposed for the series resonant converters. The method predicts the fastest response possible with minimum energy surge in the resonant tank. The principle of the control and its experimental implementation are described here. The dynamics of the converter are shown to be close to time-optimal.

Trajectory and Concentration PM10 on Forest and Vegetation Peat-Fire HYSPLIT Model Outputs and Observations (Period: September - October 2015)

NASA Astrophysics Data System (ADS)

Khairullah; Effendy, S.; Makmur, E. E. S.

2017-03-01

Forest and vegetation peat-fire is one of the main sources of air pollution in Kalimantan, predominantly during the dry period. In 2015, forest and vegetation fire in Central Kalimantan and South Kalimantan emit large quantities of smoke leading to poor air quality. Haze is a phenomenon characterized by high concentration of particulate matter. This research objective is to analyze trajectory and dispersion of concentration particulate matter, PM10 in Banjarbaru and Palangka Raya. Dynamics of PM10 (Particulate matter less than or 10 µm in size) on vegetation peat-fire is done using GDAS (Global Data Assimilation System) output with a horizontal resolution 1º which corresponds to 100 km × 100 km for input model. Climate conditions in the period September to October 2015 at generally during dry season of El Nino year. The Hybrid-single Langrangian Integrated Trajectory (HYSPLIT) model was used to investigate concentration and long-range movement of this pollutant from the source to the receptor area. We used time-series data on PM10 readings obtained from two stations Banjarbaru (South Kalimantan) and Palangka Raya (Central Kalimantan) belonging to Meteorology Climatology and Geophysics Agency (BMKG). We also used weather parameter such as wind speed and direction. We investigated trajectory run from hotspots information MoF (Sipongi Output Programs) and HYSPLIT. We compared concentration obtained from PM10 observation and its concentrations trend. The dispersion pattern, as simulated by HYSPLIT showed that the distribution of PM10 was greatly influenced by the wind direction and topography. There is a large difference between the concentration of PM10 Palangka Raya and Banjarbaru.

Wigner flow reveals topological order in quantum phase space dynamics.

PubMed

Steuernagel, Ole; Kakofengitis, Dimitris; Ritter, Georg

2013-01-18

The behavior of classical mechanical systems is characterized by their phase portraits, the collections of their trajectories. Heisenberg's uncertainty principle precludes the existence of sharply defined trajectories, which is why traditionally only the time evolution of wave functions is studied in quantum dynamics. These studies are quite insensitive to the underlying structure of quantum phase space dynamics. We identify the flow that is the quantum analog of classical particle flow along phase portrait lines. It reveals hidden features of quantum dynamics and extra complexity. Being constrained by conserved flow winding numbers, it also reveals fundamental topological order in quantum dynamics that has so far gone unnoticed.

Large deviations in the presence of cooperativity and slow dynamics

NASA Astrophysics Data System (ADS)

Whitelam, Stephen

2018-06-01

We study simple models of intermittency, involving switching between two states, within the dynamical large-deviation formalism. Singularities appear in the formalism when switching is cooperative or when its basic time scale diverges. In the first case the unbiased trajectory distribution undergoes a symmetry breaking, leading to a change in shape of the large-deviation rate function for a particular dynamical observable. In the second case the symmetry of the unbiased trajectory distribution remains unbroken. Comparison of these models suggests that singularities of the dynamical large-deviation formalism can signal the dynamical equivalent of an equilibrium phase transition but do not necessarily do so.

A coupling of homology modeling with multiple molecular dynamics simulation for identifying representative conformation of GPCR structures: a case study on human bombesin receptor subtype-3.

PubMed

Nowroozi, Amin; Shahlaei, Mohsen

2017-02-01

In this study, a computational pipeline was therefore devised to overcome homology modeling (HM) bottlenecks. The coupling of HM with molecular dynamics (MD) simulation is useful in that it tackles the sampling deficiency of dynamics simulations by providing good-quality initial guesses for the native structure. Indeed, HM also relaxes the severe requirement of force fields to explore the huge conformational space of protein structures. In this study, the interaction between the human bombesin receptor subtype-3 and MK-5046 was investigated integrating HM, molecular docking, and MD simulations. To improve conformational sampling in typical MD simulations of GPCRs, as in other biomolecules, multiple trajectories with different initial conditions can be employed rather than a single long trajectory. Multiple MD simulations of human bombesin receptor subtype-3 with different initial atomic velocities are applied to sample conformations in the vicinity of the structure generated by HM. The backbone atom conformational space distribution of replicates is analyzed employing principal components analysis. As a result, the averages of structural and dynamic properties over the twenty-one trajectories differ significantly from those obtained from individual trajectories.

Turbulence and the Stabilization Principle

NASA Technical Reports Server (NTRS)

Zak, Michail

2010-01-01

Further results of research, reported in several previous NASA Tech Briefs articles, were obtained on a mathematical formalism for postinstability motions of a dynamical system characterized by exponential divergences of trajectories leading to chaos (including turbulence). To recapitulate: Fictitious control forces are introduced to couple the dynamical equations with a Liouville equation that describes the evolution of the probability density of errors in initial conditions. These forces create a powerful terminal attractor in probability space that corresponds to occurrence of a target trajectory with probability one. The effect in ordinary perceived three-dimensional space is to suppress exponential divergences of neighboring trajectories without affecting the target trajectory. Con sequently, the postinstability motion is represented by a set of functions describing the evolution of such statistical quantities as expectations and higher moments, and this representation is stable. The previously reported findings are analyzed from the perspective of the authors Stabilization Principle, according to which (1) stability is recognized as an attribute of mathematical formalism rather than of underlying physics and (2) a dynamical system that appears unstable when modeled by differentiable functions only can be rendered stable by modifying the dynamical equations to incorporate intrinsic stochasticity.

Complexity Science Applications to Dynamic Trajectory Management: Research Strategies

NASA Technical Reports Server (NTRS)

Sawhill, Bruce; Herriot, James; Holmes, Bruce J.; Alexandrov, Natalia

2009-01-01

The promise of the Next Generation Air Transportation System (NextGen) is strongly tied to the concept of trajectory-based operations in the national airspace system. Existing efforts to develop trajectory management concepts are largely focused on individual trajectories, optimized independently, then de-conflicted among each other, and individually re-optimized, as possible. The benefits in capacity, fuel, and time are valuable, though perhaps could be greater through alternative strategies. The concept of agent-based trajectories offers a strategy for automation of simultaneous multiple trajectory management. The anticipated result of the strategy would be dynamic management of multiple trajectories with interacting and interdependent outcomes that satisfy multiple, conflicting constraints. These constraints would include the business case for operators, the capacity case for the Air Navigation Service Provider (ANSP), and the environmental case for noise and emissions. The benefits in capacity, fuel, and time might be improved over those possible under individual trajectory management approaches. The proposed approach relies on computational agent-based modeling (ABM), combinatorial mathematics, as well as application of "traffic physics" concepts to the challenge, and modeling and simulation capabilities. The proposed strategy could support transforming air traffic control from managing individual aircraft behaviors to managing systemic behavior of air traffic in the NAS. A system built on the approach could provide the ability to know when regions of airspace approach being "full," that is, having non-viable local solution space for optimizing trajectories in advance.

SU-F-BRB-16: A Spreadsheet Based Automatic Trajectory GEnerator (SAGE): An Open Source Tool for Automatic Creation of TrueBeam Developer Mode Robotic Trajectories

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

Etmektzoglou, A; Mishra, P; Svatos, M

Purpose: To automate creation and delivery of robotic linac trajectories with TrueBeam Developer Mode, an open source spreadsheet-based trajectory generation tool has been developed, tested and made freely available. The computing power inherent in a spreadsheet environment plus additional functions programmed into the tool insulate users from the underlying schema tedium and allow easy calculation, parameterization, graphical visualization, validation and finally automatic generation of Developer Mode XML scripts which are directly loadable on a TrueBeam linac. Methods: The robotic control system platform that allows total coordination of potentially all linac moving axes with beam (continuous, step-and-shoot, or combination thereof) becomesmore » available in TrueBeam Developer Mode. Many complex trajectories are either geometric or can be described in analytical form, making the computational power, graphing and programmability available in a spreadsheet environment an easy and ideal vehicle for automatic trajectory generation. The spreadsheet environment allows also for parameterization of trajectories thus enabling the creation of entire families of trajectories using only a few variables. Standard spreadsheet functionality has been extended for powerful movie-like dynamic graphic visualization of the gantry, table, MLC, room, lasers, 3D observer placement and beam centerline all as a function of MU or time, for analysis of the motions before requiring actual linac time. Results: We used the tool to generate and deliver extended SAD “virtual isocenter” trajectories of various shapes such as parameterized circles and ellipses. We also demonstrated use of the tool in generating linac couch motions that simulate respiratory motion using analytical parameterized functions. Conclusion: The SAGE tool is a valuable resource to experiment with families of complex geometric trajectories for a TrueBeam Linac. It makes Developer Mode more accessible as a vehicle to quickly translate research ideas into machine readable scripts without programming knowledge. As an open source initiative, it also enables researcher collaboration on future developments. I am a full time employee at Varian Medical Systems, Palo Alto, California.« less

Antecedents of transition patterns of depressive symptom trajectories from adolescence to young adulthood.

PubMed

Lee, Tae Kyoung; Wickrama, Kandauda A S; Kwon, Josephine A; Lorenz, Frederick O; Oshri, Assaf

2017-11-01

This study examined (a) transition patterns from adolescent-specific depressive symptom trajectory classes to young adult-specific trajectory classes (N = 537; 15-26 years) and (b) identified risk factors associated with these transition patterns. The latent classes and transition analyses identified three transitional patterns of depressive symptom trajectories, including a deteriorating pattern (8.2%), a recovering pattern (22.5%), and a consistently low pattern (69.3%). Additionally, the results showed that contextual risk factors (i.e., negative economic events, negative romantic relationships, and low college enrolment rates) in the transition period to young adulthood were more positively associated with deteriorated or recovered transition patterns of depressive symptom trajectories than with the consistently low transition patterns even after taking into account the effects of adolescent risk factors. The identification of dynamic transition patterns in depressive symptom trajectories from adolescence to young adulthood and risk factors provide useful tools for preventive and intervention efforts. Statement of contribution What is already known on this subject? Heterogeneous trajectories of depressive symptoms across adolescence and young adulthood have been reported. Psychosocial characteristics differentiate trajectories of depressive symptoms from adolescence to young adulthood. What does this study add? Dynamic transition patterns of depressive symptom trajectories are found between adolescence and young adulthood. Life experiences in the transition period are uniquely associated with the transition patterns of depressive symptom trajectories even after adjusting the effects of adolescent characteristics. © 2017 The British Psychological Society.

Observing single quantum trajectories of a superconducting qubit: ensemble properties and driven dynamics

NASA Astrophysics Data System (ADS)

Weber, Steven; Murch, K. W.; Chantasri, A.; Dressel, J.; Jordan, A. N.; Siddiqi, I.

2014-03-01

We use weak measurements to track individual quantum trajectories of a superconducting qubit embedded in a microwave cavity. Using a near-quantum-limited parametric amplifier, we selectively measure either the phase or amplitude of the cavity field, and thereby confine trajectories to either the equator or a meridian of the Bloch sphere. We analyze ensembles of trajectories to determine statistical properties such as the most likely path and most likely time connecting pre and post-selected quantum states. We compare our results with theoretical predictions derived from an action principle for continuous quantum measurement. Furthermore, by introducing a qubit drive, we investigate the interplay between unitary state evolution and non-unitary measurement dynamics. This work was supported by the IARPA CSQ program and the ONR.

Classical-trajectory simulation of accelerating neutral atoms with polarized intense laser pulses

NASA Astrophysics Data System (ADS)

Xia, Q. Z.; Fu, L. B.; Liu, J.

2013-03-01

In the present paper, we perform the classical trajectory Monte Carlo simulation of the complex dynamics of accelerating neutral atoms with linearly or circularly polarized intense laser pulses. Our simulations involve the ion motion as well as the tunneling ionization and the scattering dynamics of valence electron in the combined Coulomb and electromagnetic fields, for both helium (He) and magnesium (Mg). We show that for He atoms, only linearly polarized lasers can effectively accelerate the atoms, while for Mg atoms, we find that both linearly and circularly polarized lasers can successively accelerate the atoms. The underlying mechanism is discussed and the subcycle dynamics of accelerating trajectories is investigated. We have compared our theoretical results with a recent experiment [Eichmann Nature (London)NATUAS0028-083610.1038/nature08481 461, 1261 (2009)].

Phase space trajectories and Lyapunov exponents in the dynamics of an alpha-helical protein lattice with intra- and inter-spine interactions

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

Angelin Jeba, K.; Latha, M. M., E-mail: lathaisaac@yahoo.com; Jain, Sudhir R.

2015-11-15

The nonlinear dynamics of intra- and inter-spine interaction models of alpha-helical proteins is investigated by proposing a Hamiltonian using the first quantized operators. Hamilton's equations of motion are derived, and the dynamics is studied by constructing the trajectories and phase space plots in both cases. The phase space plots display a chaotic behaviour in the dynamics, which opens questions about the relationship between the chaos and exciton-exciton and exciton-phonon interactions. This is verified by plotting the Lyapunov characteristic exponent curves.

Lunar Cube Transfer Trajectory Options

NASA Technical Reports Server (NTRS)

Folta, David C.; Dichman, Don; Clark, Pamela; Haapala, Amanda; Howell, Kathleen

2014-01-01

Contingent upon the modification of an initial condition of the injected or deployed orbit. Additionally, these designs can be restricted by the selection of the Cubesat subsystem design such as propulsion or communication. Nonetheless, many trajectory options can be designed with have a wide range of transfer durations, fuel requirements, and final destinations. Our investigation of potential trajectories highlights several design options including deployment into low Earth orbit (LEO), geostationary transfer orbits (GTO), and higher energy direct lunar transfer orbits. In addition to direct transfer options from these initial orbits, we also investigate the use of longer duration Earth-Moon dynamical systems. For missions with an intended lunar orbit, much of the design process is spent optimizing a ballistic capture while other science locations such as Sun-Earth libration or heliocentric orbits may simply require a reduced Delta-V imparted at a convenient location along the trajectory. In this article we examine several design options that meet the above limited deployment and subsystem drivers. We study ways that both impulsive and low-thrust Solar Electric Propulsion (SEP) engines can be used to place the Cubesat first into a highly eccentric Earth orbit, enter the Moon's Sphere of Influence, and finally achieve a highly eccentric lunar orbit. We show that such low-thrust transfers are feasible with a realistic micro-thruster model, assuming that the Cubesat can generate sufficient power for the SEP. Two examples are shown here: (1) A Cubestat injected by Exploration Mission 1 (EM-1) then employing low thrust; and (2) a CubSat deployed in a GTO, then employing impulsive maneuvers. For the EM-1 injected initial design, we increase the EM-1 targeted lunar flyby distance to reduce the energy of the lunar flyby to match that of a typical lMoon system heteroclinic manifold. Figure 1 presents an option that encompasses the similar dynamics as that of the ARTEMIS mission design. Low-thrust maneuvers are used along the manifold trajectory to raise perigee to that of a lunar orbit, adjust the timing with respect to the Moon, rotate the line of apsides, and target a ballistic lunar encounter. In this design a second flyby decreases the orbital energy with respect to the Moon, so that C3 -0.1 km2s2. Another design, shown in Figure 2 emanates from a GTO then uses impulsive maneuvers to phase onto a local Earth-Moon manifold, which then transfers the CubeSat to a lunar encounter.

The Effects of Auditory Information on 4-Month-Old Infants' Perception of Trajectory Continuity

ERIC Educational Resources Information Center

Bremner, J. Gavin; Slater, Alan M.; Johnson, Scott P.; Mason, Uschi C.; Spring, Jo

2012-01-01

Young infants perceive an object's trajectory as continuous across occlusion provided the temporal or spatial gap in perception is small. In 3 experiments involving 72 participants the authors investigated the effects of different forms of auditory information on 4-month-olds' perception of trajectory continuity. Provision of dynamic auditory…

Revealing nonergodic dynamics in living cells from a single particle trajectory

NASA Astrophysics Data System (ADS)

Lanoiselée, Yann; Grebenkov, Denis S.

2016-05-01

We propose the improved ergodicity and mixing estimators to identify nonergodic dynamics from a single particle trajectory. The estimators are based on the time-averaged characteristic function of the increments and can thus capture additional information on the process as compared to the conventional time-averaged mean-square displacement. The estimators are first investigated and validated for several models of anomalous diffusion, such as ergodic fractional Brownian motion and diffusion on percolating clusters, and nonergodic continuous-time random walks and scaled Brownian motion. The estimators are then applied to two sets of earlier published trajectories of mRNA molecules inside live Escherichia coli cells and of Kv2.1 potassium channels in the plasma membrane. These statistical tests did not reveal nonergodic features in the former set, while some trajectories of the latter set could be classified as nonergodic. Time averages along such trajectories are thus not representative and may be strongly misleading. Since the estimators do not rely on ensemble averages, the nonergodic features can be revealed separately for each trajectory, providing a more flexible and reliable analysis of single-particle tracking experiments in microbiology.

Bombs, flyin' high. In-flight dynamics of volcanic bombs from Strombolian to Vulcanian eruptions.

NASA Astrophysics Data System (ADS)

Taddeucci, Jacopo; Alatorre, Miguel; Cruz Vázquez, Omar; Del Bello, Elisabetta; Ricci, Tullio; Scarlato, Piergiorgio; Palladino, Danilo

2016-04-01

Bomb-sized (larger than 64 mm) pyroclasts are a common product of explosive eruptions and a considerable source of hazard, both from directly impacting on people and properties and from wildfires associated with their landing in vegetated areas. The dispersal of bombs is mostly modeled as purely ballistic trajectories controlled by gravity and drag forces associated with still air, and only recently other effects, such as the influence of eruption dynamics, the gas expansion, and in-flight collisions, are starting to be quantified both numerically and observationally. By using high-speed imaging of explosive volcanic eruptions here we attempt to calculate the drag coefficient of free-flying volcanic bombs during an eruption and at the same time we document a wide range of in-flight processes affecting bomb trajectories and introducing deviations from purely ballistic emplacement. High-speed (500 frames per second) videos of explosions at Stromboli and Etna (Italy), Fuego (Gatemala), Sakurajima (Japan), Yasur (Vanuatu), and Batu Tara (Indonesia) volcanoes provide a large assortment of free-flying bombs spanning Strombolian to Vulcanian source eruptions, basaltic to andesitic composition, centimeters to meters in size, and 10 to 300 m/s in fly velocity. By tracking the bombs during their flying trajectories we were able to: 1) measure their size, shape, and vertical component of velocity and related changes over time; and 2) measure the different interactions with the atmosphere and with other bombs. Quantitatively, these data allow us to provide the first direct measurement of the aerodynamic behavior and drag coefficient of volcanic bombs while settling, also including the effect of bomb rotation and changes in bomb shape and frontal section. We also show how our observations have the potential to parameterize a number of previously hypothesized and /or described but yet unquantified processes, including in-flight rotation, deformation, fragmentation, agglutination, and bouncing of volcanic bombs.

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.

Dynamic prediction in functional concurrent regression with an application to child growth.

PubMed

Leroux, Andrew; Xiao, Luo; Crainiceanu, Ciprian; Checkley, William

2018-04-15

In many studies, it is of interest to predict the future trajectory of subjects based on their historical data, referred to as dynamic prediction. Mixed effects models have traditionally been used for dynamic prediction. However, the commonly used random intercept and slope model is often not sufficiently flexible for modeling subject-specific trajectories. In addition, there may be useful exposures/predictors of interest that are measured concurrently with the outcome, complicating dynamic prediction. To address these problems, we propose a dynamic functional concurrent regression model to handle the case where both the functional response and the functional predictors are irregularly measured. Currently, such a model cannot be fit by existing software. We apply the model to dynamically predict children's length conditional on prior length, weight, and baseline covariates. Inference on model parameters and subject-specific trajectories is conducted using the mixed effects representation of the proposed model. An extensive simulation study shows that the dynamic functional regression model provides more accurate estimation and inference than existing methods. Methods are supported by fast, flexible, open source software that uses heavily tested smoothing techniques. © 2017 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd.

The effect of spatial orientation on detecting motion trajectories in noise.

PubMed

Pavan, Andrea; Casco, Clara; Mather, George; Bellacosa, Rosilari M; Cuturi, Luigi F; Campana, Gianluca

2011-09-15

A series of experiments investigated the extent to which the spatial orientation of a signal line affects discrimination of its trajectory from the random trajectories of background noise lines. The orientation of the signal line was either parallel (iso-) or orthogonal (ortho-) to its motion direction and it was identical in all respects to the noise (orientation, length and speed) except for its motion direction, rendering the signal line indistinguishable from the noise on a frame-to-frame basis. We found that discrimination of ortho-trajectories was generally better than iso-trajectories. Discrimination of ortho-trajectories was largely immune to the effects of spatial jitter in the trajectory, and to variations in step size and line-length. Discrimination of iso-trajectories was reliable provided that step-size was not too short and did not exceed line length, and that the trajectory was straight. The new result that trajectory discrimination in moving line elements is modulated by line orientation suggests that ortho- and iso-trajectory discrimination rely upon two distinct mechanisms: iso-motion discrimination involves a 'motion-streak' process that combines motion information with information about orientation parallel to the motion trajectory, while ortho-motion discrimination involves extended trajectory facilitation in a network of receptive fields with orthogonal orientation tuning. Copyright © 2011 Elsevier Ltd. All rights reserved.

Allowable Trajectory Variations for Space Shuttle Orbiter Entry-Aeroheating CFD

NASA Technical Reports Server (NTRS)

Wood, William A.; Alter, Stephen J.

2008-01-01

Reynolds-number criteria are developed for acceptable variations in Space Shuttle Orbiter entry trajectories for use in computational aeroheating analyses. The criteria determine if an existing computational fluid dynamics solution for a particular trajectory can be extrapolated to a different trajectory. The criteria development begins by estimating uncertainties for seventeen types of computational aeroheating data, such as boundary layer thickness, at exact trajectory conditions. For each type of datum, the allowable uncertainty contribution due to trajectory variation is set to be half of the value of the estimated exact-trajectory uncertainty. Then, for the twelve highest-priority datum types, Reynolds-number relations between trajectory variation and output uncertainty are determined. From these relations the criteria are established for the maximum allowable trajectory variations. The most restrictive criterion allows a 25% variation in Reynolds number at constant Mach number between trajectories.

Nearshore drift dynamics of natural versus artificial seagrass wrack

NASA Astrophysics Data System (ADS)

Baring, Ryan J.; Fairweather, Peter G.; Lester, Rebecca E.

2018-03-01

Drifting macrophytes such as seagrass and macroalgae are commonly found washed ashore on sandy beaches but few studies have investigated the drift trajectories of macrophytes whilst near to the coast. This is the first study to investigate the surface drifting of small clumps of seagrass released at various distances from shore, across multiple days with contrasting wind and tidal conditions, in a large gulf in southern Australia. Natural and artificial radio-tagged seagrass units generally travelled in the same directions as tides but trajectories were variable across sampling days and when tagged units were released at different distances from shore. Natural and artificial units diverged from each other particularly on days when wind speeds increased but generally drifted in the same direction and ended up within close proximity to each other at the 6-h endpoint. During calm conditions, tagged seagrass units drifted with tides for 0.25-5 km and, during one sampling day when wind speeds increased, drifted for >5 km over the 6-h time period. Only tagged units that were released closest to shore stranded on sandy beaches within the six hours of observation, so it would be difficult to predict the eventual stranding location on shorelines for macrophytes released further offshore. This study provides evidence of the variability of macrophyte drift dynamics near to coastlines. Acknowledging this variability is essential for further understanding of the ecological significance of allochthonous material arriving at shorelines, which should be integrated into future research and management of sandy-beach ecosystems.

Potential energy surfaces and reaction dynamics of polyatomic molecules

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

Chang, Yan-Tyng

A simple empirical valence bond (EVB) model approach is suggested for constructing global potential energy surfaces for reactions of polyatomic molecular systems. This approach produces smooth and continuous potential surfaces which can be directly utilized in a dynamical study. Two types of reactions are of special interest, the unimolecular dissociation and the unimolecular isomerization. For the first type, the molecular dissociation dynamics of formaldehyde on the ground electronic surface is investigated through classical trajectory calculations on EVB surfaces. The product state distributions and vector correlations obtained from this study suggest very similar behaviors seen in the experiments. The intramolecular hydrogenmore » atom transfer in the formic acid dimer is an example of the isomerization reaction. High level ab initio quantum chemistry calculations are performed to obtain optimized equilibrium and transition state dimer geometries and also the harmonic frequencies.« less

Integral force feedback control with input shaping: Application to piezo-based scanning systems in ECDLs.

PubMed

Zhang, Meng; Liu, Zhigang; Zhu, Yu; Bu, Mingfan; Hong, Jun

2017-07-01

In this paper, a hybrid control system is developed by integrating the closed-loop force feedback and input shaping method to overcome the problem of the hysteresis and dynamic behavior in piezo-based scanning systems and increase the scanning speed of tunable external cavity diode lasers. The flexible hinge and piezoelectric actuators are analyzed, and a dynamic model of the scanning systems is established. A force sensor and an integral controller are utilized in integral force feedback (IFF) to directly augment the damping of the piezoelectric scanning systems. Hysteresis has been effectively eliminated, but the mechanical resonance is still evident. Noticeable residual vibration occurred after the inflection points and then gradually disappeared. For the further control of mechanical resonance, based on the theory of minimum-acceleration trajectory planning, the time-domain input shaping method was developed. The turning sections of a scanning trajectory are replaced by smooth curves, while the linear sections are retained. The IFF method is combined with the input shaping method to control the non-linearity and mechanical resonance in high-speed piezo-based scanning systems. Experiments are conducted, and the results demonstrate the effectiveness of the proposed control approach.

Integral force feedback control with input shaping: Application to piezo-based scanning systems in ECDLs

NASA Astrophysics Data System (ADS)

Zhang, Meng; Liu, Zhigang; Zhu, Yu; Bu, Mingfan; Hong, Jun

2017-07-01

In this paper, a hybrid control system is developed by integrating the closed-loop force feedback and input shaping method to overcome the problem of the hysteresis and dynamic behavior in piezo-based scanning systems and increase the scanning speed of tunable external cavity diode lasers. The flexible hinge and piezoelectric actuators are analyzed, and a dynamic model of the scanning systems is established. A force sensor and an integral controller are utilized in integral force feedback (IFF) to directly augment the damping of the piezoelectric scanning systems. Hysteresis has been effectively eliminated, but the mechanical resonance is still evident. Noticeable residual vibration occurred after the inflection points and then gradually disappeared. For the further control of mechanical resonance, based on the theory of minimum-acceleration trajectory planning, the time-domain input shaping method was developed. The turning sections of a scanning trajectory are replaced by smooth curves, while the linear sections are retained. The IFF method is combined with the input shaping method to control the non-linearity and mechanical resonance in high-speed piezo-based scanning systems. Experiments are conducted, and the results demonstrate the effectiveness of the proposed control approach.

Nonparametric Online Learning Control for Soft Continuum Robot: An Enabling Technique for Effective Endoscopic Navigation

PubMed Central

Lee, Kit-Hang; Fu, Denny K.C.; Leong, Martin C.W.; Chow, Marco; Fu, Hing-Choi; Althoefer, Kaspar; Sze, Kam Yim; Yeung, Chung-Kwong

2017-01-01

Abstract Bioinspired robotic structures comprising soft actuation units have attracted increasing research interest. Taking advantage of its inherent compliance, soft robots can assure safe interaction with external environments, provided that precise and effective manipulation could be achieved. Endoscopy is a typical application. However, previous model-based control approaches often require simplified geometric assumptions on the soft manipulator, but which could be very inaccurate in the presence of unmodeled external interaction forces. In this study, we propose a generic control framework based on nonparametric and online, as well as local, training to learn the inverse model directly, without prior knowledge of the robot's structural parameters. Detailed experimental evaluation was conducted on a soft robot prototype with control redundancy, performing trajectory tracking in dynamically constrained environments. Advanced element formulation of finite element analysis is employed to initialize the control policy, hence eliminating the need for random exploration in the robot's workspace. The proposed control framework enabled a soft fluid-driven continuum robot to follow a 3D trajectory precisely, even under dynamic external disturbance. Such enhanced control accuracy and adaptability would facilitate effective endoscopic navigation in complex and changing environments. PMID:29251567

Nonparametric Online Learning Control for Soft Continuum Robot: An Enabling Technique for Effective Endoscopic Navigation.

PubMed

Lee, Kit-Hang; Fu, Denny K C; Leong, Martin C W; Chow, Marco; Fu, Hing-Choi; Althoefer, Kaspar; Sze, Kam Yim; Yeung, Chung-Kwong; Kwok, Ka-Wai

2017-12-01

Bioinspired robotic structures comprising soft actuation units have attracted increasing research interest. Taking advantage of its inherent compliance, soft robots can assure safe interaction with external environments, provided that precise and effective manipulation could be achieved. Endoscopy is a typical application. However, previous model-based control approaches often require simplified geometric assumptions on the soft manipulator, but which could be very inaccurate in the presence of unmodeled external interaction forces. In this study, we propose a generic control framework based on nonparametric and online, as well as local, training to learn the inverse model directly, without prior knowledge of the robot's structural parameters. Detailed experimental evaluation was conducted on a soft robot prototype with control redundancy, performing trajectory tracking in dynamically constrained environments. Advanced element formulation of finite element analysis is employed to initialize the control policy, hence eliminating the need for random exploration in the robot's workspace. The proposed control framework enabled a soft fluid-driven continuum robot to follow a 3D trajectory precisely, even under dynamic external disturbance. Such enhanced control accuracy and adaptability would facilitate effective endoscopic navigation in complex and changing environments.

An approach to multivariable control of manipulators

NASA Technical Reports Server (NTRS)

Seraji, H.

1987-01-01

The paper presents simple schemes for multivariable control of multiple-joint robot manipulators in joint and Cartesian coordinates. The joint control scheme consists of two independent multivariable feedforward and feedback controllers. The feedforward controller is the minimal inverse of the linearized model of robot dynamics and contains only proportional-double-derivative (PD2) terms - implying feedforward from the desired position, velocity and acceleration. This controller ensures that the manipulator joint angles track any reference trajectories. The feedback controller is of proportional-integral-derivative (PID) type and is designed to achieve pole placement. This controller reduces any initial tracking error to zero as desired and also ensures that robust steady-state tracking of step-plus-exponential trajectories is achieved by the joint angles. Simple and explicit expressions of computation of the feedforward and feedback gains are obtained based on the linearized model of robot dynamics. This leads to computationally efficient schemes for either on-line gain computation or off-line gain scheduling to account for variations in the linearized robot model due to changes in the operating point. The joint control scheme is extended to direct control of the end-effector motion in Cartesian space. Simulation results are given for illustration.

Extracellular matrix dynamics during vertebrate axis formation.

PubMed

Czirók, András; Rongish, Brenda J; Little, Charles D

2004-04-01

The first evidence for the dynamics of in vivo extracellular matrix (ECM) pattern formation during embryogenesis is presented below. Fibrillin 2 filaments were tracked for 12 h throughout the avian intraembryonic mesoderm using automated light microscopy and algorithms of our design. The data show that these ECM filaments have a reproducible morphogenic destiny that is characterized by directed transport. Fibrillin 2 particles initially deposited in the segmental plate mesoderm are translocated along an unexpected trajectory where they eventually polymerize into an intricate scaffold of cables parallel to the anterior-posterior axis. The cables coalesce near the midline before the appearance of the next-formed somite. Moreover, the ECM filaments define global tissue movements with high precision because the filaments act as passive motion tracers. Quantification of individual and collective filament "behaviors" establish fate maps, trajectories, and velocities. These data reveal a caudally propagating traveling wave pattern in the morphogenetic movements of early axis formation. We conjecture that within vertebrate embryos, long-range mechanical tension fields are coupled to both large-scale patterning and local organization of the ECM. Thus, physical forces or stress fields are essential requirements for executing an emergent developmental pattern-in this case, paraxial fibrillin cable assembly.

Influence of air parcel trajectories on CO2 and CH4 concentrations in the northern plateau of the Iberian Peninsula

NASA Astrophysics Data System (ADS)

Pérez, Isidro A.; Sánchez, M. Luisa; García, M. Ángeles; Pardo, Nuria

2018-01-01

This study presents a simpler procedure for grouping air parcel back trajectories than others previously applied. Two-day air parcel back trajectories reaching an unpolluted site in the centre of the northern plateau of the Iberian Peninsula were calculated over a three-year period using the METEX model. A procedure based on the kernel density calculation was applied to the direction of each trajectory centroid to determine groups of trajectories. This method is much faster than the cluster procedure when it comes to retaining the directional details of groups. Seasonal analysis of six groups of trajectories revealed that the Atlantic origin prevailed against displacement from northern Europe. Moreover, Mediterranean and particularly African trajectories were infrequent, probably due to the rough peninsular orography in these directions. The location of air trajectories reaching the study site was described using a surface classification below the air parcels with improved spatial resolution compared to previous analyses. Local contribution was very marked, particularly in summer. Mean trajectories were calculated for each group together with meteorological features and CO2 and CH4 concentrations. Groups may be identified by their mean temperature, wind speed, elevation and distance values. However, only two groups should be considered when analysing the two trace gases, one for trajectories from the Atlantic Ocean and the second for trajectories from the continent. Contrasts of about 4 ppm for CO2 in summer and 0.023 ppm for CH4 in winter were observed, revealing that air trajectories from the Atlantic Ocean were cleaner than those arriving from the continent. These differences were attributed to higher air stagnation over land.

Role of the posterior parietal cortex in updating reaching movements to a visual target.

PubMed

Desmurget, M; Epstein, C M; Turner, R S; Prablanc, C; Alexander, G E; Grafton, S T

1999-06-01

The exact role of posterior parietal cortex (PPC) in visually directed reaching is unknown. We propose that, by building an internal representation of instantaneous hand location, PPC computes a dynamic motor error used by motor centers to correct the ongoing trajectory. With unseen right hands, five subjects pointed to visual targets that either remained stationary or moved during saccadic eye movements. Transcranial magnetic stimulation (TMS) was applied over the left PPC during target presentation. Stimulation disrupted path corrections that normally occur in response to target jumps, but had no effect on those directed at stationary targets. Furthermore, left-hand movement corrections were not blocked, ruling out visual or oculomotor effects of stimulation.

Dynamical singularities for complex initial conditions and the motion at a real separatrix.

PubMed

Shnerb, Tamar; Kay, K G

2006-04-01

This work investigates singularities occurring at finite real times in the classical dynamics of one-dimensional double-well systems with complex initial conditions. The objective is to understand the relationship between these singularities and the behavior of the systems for real initial conditions. An analytical treatment establishes that the dynamics of a quartic double well system possesses a doubly infinite sequence of singularities. These are associated with initial conditions that converge to those for the real separatrix as the singularity time becomes infinite. This confluence of singularities is shown to lead to the unstable behavior that characterizes the real motion at the separatrix. Numerical calculations confirm the existence of a large number of singularities converging to the separatrix for this and two additional double-well systems. The approach of singularities to the real axis is of particular interest since such behavior has been related to the formation of chaos in nonintegrable systems. The properties of the singular trajectories which cause this convergence to the separatrix are identified. The hyperbolic fixed point corresponding to the potential energy maximum, responsible for the characteristic motion at a separatrix, also plays a critical role in the formation of the complex singularities by delaying trajectories and then deflecting them into asymptotic regions of space from where they are directly repelled to infinity in a finite time.

Role of collisions in erosion of regolith during a lunar landing.

PubMed

Berger, Kyle J; Anand, Anshu; Metzger, Philip T; Hrenya, Christine M

2013-02-01

The supersonic gas plume of a landing rocket entrains lunar regolith, which is the layer of loose solids covering the lunar surface. This ejection is problematic due to scouring and dust impregnation of surrounding hardware, reduction in visibility for the crew, and spoofing of the landing sensors. To date, model predictions of erosion and ejection dynamics have been based largely on single-trajectory models in which the role of interparticle collisions is ignored. In the present work, the parameters affecting the erosion rate of monodisperse solids are investigated using the discrete element method (DEM). The drag and lift forces exerted by the rocket exhaust are incorporated via one-way coupling. The results demonstrate that interparticle collisions are frequent in the region immediately above the regolith surface; as many as 20% of particles are engaged in a collision at a given time. These collisions play an important role both in the erosion dynamics and in the final trajectories of particles. In addition, a direct assessment of the influence of collisions on the erosion rate is accomplished via a comparison between a "collisionless" DEM model and the original DEM model. This comparison shows that the erosion dynamics change drastically when collisions are considered and that the erosion rate is dependent on the collision parameters (coefficient of restitution and coefficient of friction). Physical explanations for these trends are provided.

Effects of Telecoupling on Global Vegetation Dynamics

NASA Astrophysics Data System (ADS)

Viña, A.; Liu, J.

2016-12-01

With the ever increasing trend in telecoupling processes, such as international trade, all countries around the world are becoming more interdependent. However, the effects of this growing interdependence on vegetation (e.g., shifts in the geographic extent and distribution) remain unknown even though vegetation dynamics are crucially important for food production, carbon sequestration, provision of other ecosystem services, and biodiversity conservation. In this study we evaluate the effects of international trade on the spatio-temporal trajectories of vegetation at national and global scales, using vegetation index imagery collected over more than three decades by the Advanced Very High Resolution Radiometer (AVHRR) satellite sensor series together with concurrent national and international data on international trade (and its associated movement of people, goods, services and information). The spatio-temporal trajectories of vegetation are obtained using the scale of fluctuation technique, which is based on the decomposition of the AVHRR image time series to obtain information on its spatial dependence structure over time. Similar to the correlation length, the scale of fluctuation corresponds to the range over which fluctuations in the vegetation index are spatially correlated. Results indicate that global vegetation has changed drastically over the last three decades. These changes are not uniform across space, with hotspots in active trading countries. This study not only has direct implications for understanding global vegetation dynamics, but also sheds important insights on the complexity of human-nature interactions across telecoupled systems.

Knee medial and lateral contact forces in a musculoskeletal model with subject-specific contact point trajectories.

PubMed

Zeighami, A; Aissaoui, R; Dumas, R

2018-03-01

Contact point (CP) trajectory is a crucial parameter in estimating medial/lateral tibio-femoral contact forces from the musculoskeletal (MSK) models. The objective of the present study was to develop a method to incorporate the subject-specific CP trajectories into the MSK model. Ten healthy subjects performed 45 s treadmill gait trials. The subject-specific CP trajectories were constructed on the tibia and femur as a function of extension-flexion using low-dose bi-plane X-ray images during a quasi-static squat. At each extension-flexion position, the tibia and femur CPs were superimposed in the three directions on the medial side, and in the anterior-posterior and proximal-distal directions on the lateral side to form the five kinematic constraints of the knee joint. The Lagrange multipliers associated to these constraints directly yielded the medial/lateral contact forces. The results from the personalized CP trajectory model were compared against the linear CP trajectory and sphere-on-plane CP trajectory models which were adapted from the commonly used MSK models. Changing the CP trajectory had a remarkable impact on the knee kinematics and changed the medial and lateral contact forces by 1.03 BW and 0.65 BW respectively, in certain subjects. The direction and magnitude of the medial/lateral contact force were highly variable among the subjects and the medial-lateral shift of the CPs alone could not determine the increase/decrease pattern of the contact forces. The suggested kinematic constraints are adaptable to the CP trajectories derived from a variety of joint models and those experimentally measured from the 3D imaging techniques. Copyright © 2018 Elsevier Ltd. All rights reserved.

Hyper-X Stage Separation Trajectory Validation Studies

NASA Technical Reports Server (NTRS)

Tartabini, Paul V.; Bose, David M.; McMinn, John D.; Martin, John G.; Strovers, Brian K.

2003-01-01

An independent twelve degree-of-freedom simulation of the X-43A separation trajectory was created with the Program to Optimize Simulated trajectories (POST II). This simulation modeled the multi-body dynamics of the X-43A and its booster and included the effect of two pyrotechnically actuated pistons used to push the vehicles apart as well as aerodynamic interaction forces and moments between the two vehicles. The simulation was developed to validate trajectory studies conducted with a 14 degree-of-freedom simulation created early in the program using the Automatic Dynamic Analysis of Mechanics Systems (ADAMS) simulation software. The POST simulation was less detailed than the official ADAMS-based simulation used by the Project, but was simpler, more concise and ran faster, while providing similar results. The increase in speed provided by the POST simulation provided the Project with an alternate analysis tool. This tool was ideal for performing separation control logic trade studies that required the running of numerous Monte Carlo trajectories.

Minimum impulse trajectories for Mars round trip missions

NASA Technical Reports Server (NTRS)

Horvat, Glen M.; Alexander, Stephen W.

1992-01-01

Data are presented for minimum-impulse earth-Mars round-trip trajectories for the 2010 to 2027 Mars launch opportunities. Round-trip mission times from 120 to 600 days, including a 30-day rendezvous at Mars, for direct trajectories and trajectories utilizing a Venus gravitational assist are considered. Optimal planetary launch and arrival dates and total impulse requirements are based on all maneuvers being performed propulsively with no finite burn or other losses. Direct trajectories have the lowest impulse requirements for shorter mission times and Venus gravitational assist trajectories have the lowest impulse requirements for longer mission times. It is shown that one can depart on trajectories to Mars, beginning with lower energy trajectories to the moon. The fuel savings varies, depending on the final energy level required and on the swingby procedure used. Procedures discussed include single lunar swingbys, double-powered or unpowered lunar swingbys, third lunar flybys a year later, and gravity assists by Venus and earth after the final lunar swingby.

POLYANA-A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

NASA Astrophysics Data System (ADS)

Dimitroulis, Christos; Raptis, Theophanes; Raptis, Vasilios

2015-12-01

We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very easy to 'hack' the program so it can compute intermolecular radial distribution functions for groups of interaction sites rather than whole molecules.

Preparation and Relaxation of Very Stable Glassy States of a Simulated Liquid

NASA Astrophysics Data System (ADS)

Jack, Robert L.; Hedges, Lester O.; Garrahan, Juan P.; Chandler, David

2011-12-01

We prepare metastable glassy states in a model glass former made of Lennard-Jones particles by sampling biased ensembles of trajectories with low dynamical activity. These trajectories form an inactive dynamical phase whose “fast” vibrational degrees of freedom are maintained at thermal equilibrium by contact with a heat bath, while the “slow” structural degrees of freedom are located in deep valleys of the energy landscape. We examine the relaxation to equilibrium and the vibrational properties of these metastable states. The glassy states we prepare by our trajectory sampling method are very stable to thermal fluctuations and also more mechanically rigid than low-temperature equilibrated configurations.

An Earth-Moon System Trajectory Design Reference Catalog

NASA Technical Reports Server (NTRS)

Folta, David; Bosanac, Natasha; Guzzetti, Davide; Howell, Kathleen C.

2014-01-01

As demonstrated by ongoing concept designs and the recent ARTEMIS mission, there is, currently, significant interest in exploiting three-body dynamics in the design of trajectories for both robotic and human missions within the Earth-Moon system. The concept of an interactive and 'dynamic' catalog of potential solutions in the Earth-Moon system is explored within this paper and analyzed as a framework to guide trajectory design. Characterizing and compiling periodic and quasi-periodic solutions that exist in the circular restricted three-body problem may offer faster and more efficient strategies for orbit design, while also delivering innovative mission design parameters for further examination.

Immediate compensation for variations in self-generated Coriolis torques related to body dynamics and carried objects

PubMed Central

DiZio, Paul; Lackner, James R.

2013-01-01

We have previously shown that the Coriolis torques that result when an arm movement is performed during torso rotation do not affect movement trajectory. Our purpose in the present study was to examine whether torso motion-induced Coriolis and other interaction torques are counteracted during a turn and reach (T&R) movement when the effective mass of the hand is augmented, and whether the dominant arm has an advantage in coordinating intersegmental dynamics as predicted by the dynamic dominance hypothesis (Sainburg RL. Exp Brain Res 142: 241–258, 2002). Subjects made slow and fast T&R movements in the dark to just extinguished targets with either arm, while holding or not holding a 454-g object. Movement endpoints were equally accurate at both speeds, with either hand, and in both weight conditions, but subjects tended to angularly undershoot and produce more variable endpoints for targets requiring greater torso rotation. There were no changes in endpoint accuracy or trajectory deviation over repeated movements. The dominant right arm was more stable in its control of trajectory direction across targets, whereas the nondominant left arm had an improved ability to stop accurately on the target for higher levels of interaction torques. The trajectories to more eccentric targets were straighter when performed at higher speeds but slightly more deviated when subjects held the weight. Subjects did not slow their torso velocity or change the timing of the arm and torso velocities when holding the weight, although there was a slight decrease in their hand velocity relative to the torso. The delay between the onsets of torso and finger movements was almost twice as large for the right arm than the left, suggesting the right arm was better able to account for torso rotation in the arm movement. Holding the weight increased the peak Coriolis torque by 40% at the shoulder and 45% at the elbow and, for the most eccentric target, increased the peak net torque by 12% at the shoulder and 34% at the elbow. In accordance with Sainburg's dynamic dominance hypothesis, the right arm exhibited an advantage for coordinating intersegmental dynamics, showing a more stable finger velocity in relation to the torso across targets, decreasing error variability with movement speed, and more synchronized peaks of finger relative and torso angular velocities in conditions with greater joint torque requirements. The arm used had little effect on the movement path and the magnitude of the joint torques in any of the conditions. These results indicate that compensations for forthcoming Coriolis torque variations take into account the dynamic properties of the body and of external objects, as well as the planned velocities of the torso and arm. PMID:23803330

Immediate compensation for variations in self-generated Coriolis torques related to body dynamics and carried objects.

PubMed

Pigeon, Pascale; Dizio, Paul; Lackner, James R

2013-09-01

We have previously shown that the Coriolis torques that result when an arm movement is performed during torso rotation do not affect movement trajectory. Our purpose in the present study was to examine whether torso motion-induced Coriolis and other interaction torques are counteracted during a turn and reach (T&R) movement when the effective mass of the hand is augmented, and whether the dominant arm has an advantage in coordinating intersegmental dynamics as predicted by the dynamic dominance hypothesis (Sainburg RL. Exp Brain Res 142: 241-258, 2002). Subjects made slow and fast T&R movements in the dark to just extinguished targets with either arm, while holding or not holding a 454-g object. Movement endpoints were equally accurate at both speeds, with either hand, and in both weight conditions, but subjects tended to angularly undershoot and produce more variable endpoints for targets requiring greater torso rotation. There were no changes in endpoint accuracy or trajectory deviation over repeated movements. The dominant right arm was more stable in its control of trajectory direction across targets, whereas the nondominant left arm had an improved ability to stop accurately on the target for higher levels of interaction torques. The trajectories to more eccentric targets were straighter when performed at higher speeds but slightly more deviated when subjects held the weight. Subjects did not slow their torso velocity or change the timing of the arm and torso velocities when holding the weight, although there was a slight decrease in their hand velocity relative to the torso. The delay between the onsets of torso and finger movements was almost twice as large for the right arm than the left, suggesting the right arm was better able to account for torso rotation in the arm movement. Holding the weight increased the peak Coriolis torque by 40% at the shoulder and 45% at the elbow and, for the most eccentric target, increased the peak net torque by 12% at the shoulder and 34% at the elbow. In accordance with Sainburg's dynamic dominance hypothesis, the right arm exhibited an advantage for coordinating intersegmental dynamics, showing a more stable finger velocity in relation to the torso across targets, decreasing error variability with movement speed, and more synchronized peaks of finger relative and torso angular velocities in conditions with greater joint torque requirements. The arm used had little effect on the movement path and the magnitude of the joint torques in any of the conditions. These results indicate that compensations for forthcoming Coriolis torque variations take into account the dynamic properties of the body and of external objects, as well as the planned velocities of the torso and arm.

A Segment-Based Trajectory Similarity Measure in the Urban Transportation Systems.

PubMed

Mao, Yingchi; Zhong, Haishi; Xiao, Xianjian; Li, Xiaofang

2017-03-06

With the rapid spread of built-in GPS handheld smart devices, the trajectory data from GPS sensors has grown explosively. Trajectory data has spatio-temporal characteristics and rich information. Using trajectory data processing techniques can mine the patterns of human activities and the moving patterns of vehicles in the intelligent transportation systems. A trajectory similarity measure is one of the most important issues in trajectory data mining (clustering, classification, frequent pattern mining, etc.). Unfortunately, the main similarity measure algorithms with the trajectory data have been found to be inaccurate, highly sensitive of sampling methods, and have low robustness for the noise data. To solve the above problems, three distances and their corresponding computation methods are proposed in this paper. The point-segment distance can decrease the sensitivity of the point sampling methods. The prediction distance optimizes the temporal distance with the features of trajectory data. The segment-segment distance introduces the trajectory shape factor into the similarity measurement to improve the accuracy. The three kinds of distance are integrated with the traditional dynamic time warping algorithm (DTW) algorithm to propose a new segment-based dynamic time warping algorithm (SDTW). The experimental results show that the SDTW algorithm can exhibit about 57%, 86%, and 31% better accuracy than the longest common subsequence algorithm (LCSS), and edit distance on real sequence algorithm (EDR) , and DTW, respectively, and that the sensitivity to the noise data is lower than that those algorithms.

Schrödinger–Langevin equation with quantum trajectories for photodissociation dynamics

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

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

The Schrödinger–Langevin equation is integrated to study the wave packet dynamics of quantum systems subject to frictional effects by propagating an ensemble of quantum trajectories. The equations of motion for the complex action and quantum trajectories are derived from the Schrödinger–Langevin equation. The moving least squares approach is used to evaluate the spatial derivatives of the complex action required for the integration of the equations of motion. Computational results are presented and analyzed for the evolution of a free Gaussian wave packet, a two-dimensional barrier model, and the photodissociation dynamics of NOCl. The absorption spectrum of NOCl obtained from themore » Schrödinger–Langevin equation displays a redshift when frictional effects increase. This computational result agrees qualitatively with the experimental results in the solution-phase photochemistry of NOCl.« less

Anosov C-systems and random number generators

NASA Astrophysics Data System (ADS)

Savvidy, G. K.

2016-08-01

We further develop our previous proposal to use hyperbolic Anosov C-systems to generate pseudorandom numbers and to use them for efficient Monte Carlo calculations in high energy particle physics. All trajectories of hyperbolic dynamical systems are exponentially unstable, and C-systems therefore have mixing of all orders, a countable Lebesgue spectrum, and a positive Kolmogorov entropy. These exceptional ergodic properties follow from the C-condition introduced by Anosov. This condition defines a rich class of dynamical systems forming an open set in the space of all dynamical systems. An important property of C-systems is that they have a countable set of everywhere dense periodic trajectories and their density increases exponentially with entropy. Of special interest are the C-systems defined on higher-dimensional tori. Such C-systems are excellent candidates for generating pseudorandom numbers that can be used in Monte Carlo calculations. An efficient algorithm was recently constructed that allows generating long C-system trajectories very rapidly. These trajectories have good statistical properties and can be used for calculations in quantum chromodynamics and in high energy particle physics.

Metadynamics Enhanced Markov Modeling of Protein Dynamics.

PubMed

Biswas, Mithun; Lickert, Benjamin; Stock, Gerhard

2018-05-31

Enhanced sampling techniques represent a versatile approach to account for rare conformational transitions in biomolecules. A particularly promising strategy is to combine massive parallel computing of short molecular dynamics (MD) trajectories (to sample the free energy landscape of the system) with Markov state modeling (to rebuild the kinetics from the sampled data). To obtain well-distributed initial structures for the short trajectories, it is proposed to employ metadynamics MD, which quickly sweeps through the entire free energy landscape of interest. Being only used to generate initial conformations, the implementation of metadynamics can be simple and fast. The conformational dynamics of helical peptide Aib 9 is adopted to discuss various technical issues of the approach, including metadynamics settings, minimal number and length of short MD trajectories, and the validation of the resulting Markov models. Using metadynamics to launch some thousands of nanosecond trajectories, several Markov state models are constructed that reveal that previous unbiased MD simulations of in total 16 μs length cannot provide correct equilibrium populations or qualitative features of the pathway distribution of the short peptide.

Simulations of High Speed Fragment Trajectories

NASA Astrophysics Data System (ADS)

Yeh, Peter; Attaway, Stephen; Arunajatesan, Srinivasan; Fisher, Travis

2017-11-01

Flying shrapnel from an explosion are capable of traveling at supersonic speeds and distances much farther than expected due to aerodynamic interactions. Predicting the trajectories and stable tumbling modes of arbitrary shaped fragments is a fundamental problem applicable to range safety calculations, damage assessment, and military technology. Traditional approaches rely on characterizing fragment flight using a single drag coefficient, which may be inaccurate for fragments with large aspect ratios. In our work we develop a procedure to simulate trajectories of arbitrary shaped fragments with higher fidelity using high performance computing. We employ a two-step approach in which the force and moment coefficients are first computed as a function of orientation using compressible computational fluid dynamics. The force and moment data are then input into a six-degree-of-freedom rigid body dynamics solver to integrate trajectories in time. Results of these high fidelity simulations allow us to further understand the flight dynamics and tumbling modes of a single fragment. Furthermore, we use these results to determine the validity and uncertainty of inexpensive methods such as the single drag coefficient model.

Refining Markov state models for conformational dynamics using ensemble-averaged data and time-series trajectories

NASA Astrophysics Data System (ADS)

Matsunaga, Y.; Sugita, Y.

2018-06-01

A data-driven modeling scheme is proposed for conformational dynamics of biomolecules based on molecular dynamics (MD) simulations and experimental measurements. In this scheme, an initial Markov State Model (MSM) is constructed from MD simulation trajectories, and then, the MSM parameters are refined using experimental measurements through machine learning techniques. The second step can reduce the bias of MD simulation results due to inaccurate force-field parameters. Either time-series trajectories or ensemble-averaged data are available as a training data set in the scheme. Using a coarse-grained model of a dye-labeled polyproline-20, we compare the performance of machine learning estimations from the two types of training data sets. Machine learning from time-series data could provide the equilibrium populations of conformational states as well as their transition probabilities. It estimates hidden conformational states in more robust ways compared to that from ensemble-averaged data although there are limitations in estimating the transition probabilities between minor states. We discuss how to use the machine learning scheme for various experimental measurements including single-molecule time-series trajectories.

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

Uberuaga, Blas Pedro; Voter, Arthur F; Perez, Danny

A long-standing limitation in the use of molecular dynamics (MD) simulation is that it can only be applied directly to processes that take place on very short timescales: nanoseconds if empirical potentials are employed, or picoseconds if we rely on electronic structure methods. Many processes of interest in chemistry, biochemistry, and materials science require study over microseconds and beyond, due either to the natural timescale for the evolution or to the duration of the experiment of interest. Ignoring the case of liquids xxx, the dynamics on these time scales is typically characterized by infrequent-event transitions, from state to state, usuallymore » involving an energy barrier. There is a long and venerable tradition in chemistry of using transition state theory (TST) [10, 19, 23] to directly compute rate constants for these kinds of activated processes. If needed dynamical corrections to the TST rate, and even quantum corrections, can be computed to achieve an accuracy suitable for the problem at hand. These rate constants then allow them to understand the system behavior on longer time scales than we can directly reach with MD. For complex systems with many reaction paths, the TST rates can be fed into a stochastic simulation procedure such as kinetic Monte Carlo xxx, and a direct simulation of the advance of the system through its possible states can be obtained in a probabilistically exact way. A problem that has become more evident in recent years, however, is that for many systems of interest there is a complexity that makes it difficult, if not impossible, to determine all the relevant reaction paths to which TST should be applied. This is a serious issue, as omitted transition pathways can have uncontrollable consequences on the simulated long-time kinetics. Over the last decade or so, we have been developing a new class of methods for treating the long-time dynamics in these complex, infrequent-event systems. Rather than trying to guess in advance what reaction pathways may be important, we return instead to a molecular dynamics treatment, in which the trajectory itself finds an appropriate way to escape from each state of the system. Since a direct integration of the trajectory would be limited to nanoseconds, while we are seeking to follow the system for much longer times, we modify the dynamics in some way to cause the first escape to happen much more quickly, thereby accelerating the dynamics. The key is to design the modified dynamics in a way that does as little damage as possible to the probability for escaping along a given pathway - i.e., we try to preserve the relative rate constants for the different possible escape paths out of the state. We can then use this modified dynamics to follow the system from state to state, reaching much longer times than we could reach with direct MD. The dynamics within any one state may no longer be meaningful, but the state-to-state dynamics, in the best case, as we discuss in the paper, can be exact. We have developed three methods in this accelerated molecular dynamics (AMD) class, in each case appealing to TST, either implicitly or explicitly, to design the modified dynamics. Each of these methods has its own advantages, and we and others have applied these methods to a wide range of problems. The purpose of this article is to give the reader a brief introduction to how these methods work, and discuss some of the recent developments that have been made to improve their power and applicability. Note that this brief review does not claim to be exhaustive: various other methods aiming at similar goals have been proposed in the literature. For the sake of brevity, our focus will exclusively be on the methods developed by the group.« less

The Mechanism for Processing Random-Dot Motion at Various Speeds in Early Visual Cortices

PubMed Central

An, Xu; Gong, Hongliang; McLoughlin, Niall; Yang, Yupeng; Wang, Wei

2014-01-01

All moving objects generate sequential retinotopic activations representing a series of discrete locations in space and time (motion trajectory). How direction-selective neurons in mammalian early visual cortices process motion trajectory remains to be clarified. Using single-cell recording and optical imaging of intrinsic signals along with mathematical simulation, we studied response properties of cat visual areas 17 and 18 to random dots moving at various speeds. We found that, the motion trajectory at low speed was encoded primarily as a direction signal by groups of neurons preferring that motion direction. Above certain transition speeds, the motion trajectory is perceived as a spatial orientation representing the motion axis of the moving dots. In both areas studied, above these speeds, other groups of direction-selective neurons with perpendicular direction preferences were activated to encode the motion trajectory as motion-axis information. This applied to both simple and complex neurons. The average transition speed for switching between encoding motion direction and axis was about 31°/s in area 18 and 15°/s in area 17. A spatio-temporal energy model predicted the transition speeds accurately in both areas, but not the direction-selective indexes to random-dot stimuli in area 18. In addition, above transition speeds, the change of direction preferences of population responses recorded by optical imaging can be revealed using vector maximum but not vector summation method. Together, this combined processing of motion direction and axis by neurons with orthogonal direction preferences associated with speed may serve as a common principle of early visual motion processing. PMID:24682033

Timing of transients: quantifying reaching times and transient behavior in complex systems

NASA Astrophysics Data System (ADS)

Kittel, Tim; Heitzig, Jobst; Webster, Kevin; Kurths, Jürgen

2017-08-01

In dynamical systems, one may ask how long it takes for a trajectory to reach the attractor, i.e. how long it spends in the transient phase. Although for a single trajectory the mathematically precise answer may be infinity, it still makes sense to compare different trajectories and quantify which of them approaches the attractor earlier. In this article, we categorize several problems of quantifying such transient times. To treat them, we propose two metrics, area under distance curve and regularized reaching time, that capture two complementary aspects of transient dynamics. The first, area under distance curve, is the distance of the trajectory to the attractor integrated over time. It measures which trajectories are ‘reluctant’, i.e. stay distant from the attractor for long, or ‘eager’ to approach it right away. Regularized reaching time, on the other hand, quantifies the additional time (positive or negative) that a trajectory starting at a chosen initial condition needs to approach the attractor as compared to some reference trajectory. A positive or negative value means that it approaches the attractor by this much ‘earlier’ or ‘later’ than the reference, respectively. We demonstrated their substantial potential for application with multiple paradigmatic examples uncovering new features.

BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data

PubMed Central

Hospital, Adam; Andrio, Pau; Cugnasco, Cesare; Codo, Laia; Becerra, Yolanda; Dans, Pablo D.; Battistini, Federica; Torres, Jordi; Goñi, Ramón; Orozco, Modesto; Gelpí, Josep Ll.

2016-01-01

Molecular dynamics simulation (MD) is, just behind genomics, the bioinformatics tool that generates the largest amounts of data, and that is using the largest amount of CPU time in supercomputing centres. MD trajectories are obtained after months of calculations, analysed in situ, and in practice forgotten. Several projects to generate stable trajectory databases have been developed for proteins, but no equivalence exists in the nucleic acids world. We present here a novel database system to store MD trajectories and analyses of nucleic acids. The initial data set available consists mainly of the benchmark of the new molecular dynamics force-field, parmBSC1. It contains 156 simulations, with over 120 μs of total simulation time. A deposition protocol is available to accept the submission of new trajectory data. The database is based on the combination of two NoSQL engines, Cassandra for storing trajectories and MongoDB to store analysis results and simulation metadata. The analyses available include backbone geometries, helical analysis, NMR observables and a variety of mechanical analyses. Individual trajectories and combined meta-trajectories can be downloaded from the portal. The system is accessible through http://mmb.irbbarcelona.org/BIGNASim/. Supplementary Material is also available on-line at http://mmb.irbbarcelona.org/BIGNASim/SuppMaterial/. PMID:26612862

A high-order time-accurate interrogation method for time-resolved PIV

NASA Astrophysics Data System (ADS)

Lynch, Kyle; Scarano, Fulvio

2013-03-01

A novel method is introduced for increasing the accuracy and extending the dynamic range of time-resolved particle image velocimetry (PIV). The approach extends the concept of particle tracking velocimetry by multiple frames to the pattern tracking by cross-correlation analysis as employed in PIV. The working principle is based on tracking the patterned fluid element, within a chosen interrogation window, along its individual trajectory throughout an image sequence. In contrast to image-pair interrogation methods, the fluid trajectory correlation concept deals with variable velocity along curved trajectories and non-zero tangential acceleration during the observed time interval. As a result, the velocity magnitude and its direction are allowed to evolve in a nonlinear fashion along the fluid element trajectory. The continuum deformation (namely spatial derivatives of the velocity vector) is accounted for by adopting local image deformation. The principle offers important reductions of the measurement error based on three main points: by enlarging the temporal measurement interval, the relative error becomes reduced; secondly, the random and peak-locking errors are reduced by the use of least-squares polynomial fits to individual trajectories; finally, the introduction of high-order (nonlinear) fitting functions provides the basis for reducing the truncation error. Lastly, the instantaneous velocity is evaluated as the temporal derivative of the polynomial representation of the fluid parcel position in time. The principal features of this algorithm are compared with a single-pair iterative image deformation method. Synthetic image sequences are considered with steady flow (translation, shear and rotation) illustrating the increase of measurement precision. An experimental data set obtained by time-resolved PIV measurements of a circular jet is used to verify the robustness of the method on image sequences affected by camera noise and three-dimensional motions. In both cases, it is demonstrated that the measurement time interval can be significantly extended without compromising the correlation signal-to-noise ratio and with no increase of the truncation error. The increase of velocity dynamic range scales more than linearly with the number of frames included for the analysis, which supersedes by one order of magnitude the pair correlation by window deformation. The main factors influencing the performance of the method are discussed, namely the number of images composing the sequence and the polynomial order chosen to represent the motion throughout the trajectory.

Sensitivity of peptide conformational dynamics on clustering of a classical molecular dynamics trajectory

NASA Astrophysics Data System (ADS)

Jensen, Christian H.; Nerukh, Dmitry; Glen, Robert C.

2008-03-01

We investigate the sensitivity of a Markov model with states and transition probabilities obtained from clustering a molecular dynamics trajectory. We have examined a 500ns molecular dynamics trajectory of the peptide valine-proline-alanine-leucine in explicit water. The sensitivity is quantified by varying the boundaries of the clusters and investigating the resulting variation in transition probabilities and the average transition time between states. In this way, we represent the effect of clustering using different clustering algorithms. It is found that in terms of the investigated quantities, the peptide dynamics described by the Markov model is sensitive to the clustering; in particular, the average transition times are found to vary up to 46%. Moreover, inclusion of nonphysical sparsely populated clusters can lead to serious errors of up to 814%. In the investigation, the time step used in the transition matrix is determined by the minimum time scale on which the system behaves approximately Markovian. This time step is found to be about 100ps. It is concluded that the description of peptide dynamics with transition matrices should be performed with care, and that using standard clustering algorithms to obtain states and transition probabilities may not always produce reliable results.

Understanding transient uncoupling induced synchronization through modified dynamic coupling

NASA Astrophysics Data System (ADS)

Ghosh, Anupam; Godara, Prakhar; Chakraborty, Sagar

2018-05-01

An important aspect of the recently introduced transient uncoupling scheme is that it induces synchronization for large values of coupling strength at which the coupled chaotic systems resist synchronization when continuously coupled. However, why this is so is an open problem? To answer this question, we recall the conventional wisdom that the eigenvalues of the Jacobian of the transverse dynamics measure whether a trajectory at a phase point is locally contracting or diverging with respect to another nearby trajectory. Subsequently, we go on to highlight a lesser appreciated fact that even when, under the corresponding linearised flow, the nearby trajectory asymptotically diverges away, its distance from the reference trajectory may still be contracting for some intermediate period. We term this phenomenon transient decay in line with the phenomenon of the transient growth. Using these facts, we show that an optimal coupling region, i.e., a region of the phase space where coupling is on, should ideally be such that at any of the constituent phase point either the maximum of the real parts of the eigenvalues is negative or the magnitude of the positive maximum is lesser than that of the negative minimum. We also invent and employ a modified dynamics coupling scheme—a significant improvement over the well-known dynamic coupling scheme—as a decisive tool to justify our results.

Use of a single trajectory to study product energy partitioning in unimolecular dissociation: mass effects for halogenated alkanes.

PubMed

Sun, Lipeng; Park, Kyoyeon; Song, Kihyung; Setser, Donald W; Hase, William L

2006-02-14

A single trajectory (ST) direct dynamics approach is compared with quasiclassical trajectory (QCT) direct dynamics calculations for determining product energy partitioning in unimolecular dissociation. Three comparisons are made by simulating C(2)H(5)F-->HF + C(2)H(4) product energy partitioning for the MP26-31G(*) and MP26-311 + + G(**) potential energy surfaces (PESs) and using the MP26-31G(*) PES for C(2)H(5)F dissociation as a model to simulate CHCl(2)CCl(3)-->HCl + C(2)Cl(4) dissociation and its product energy partitioning. The trajectories are initiated at the transition state with fixed energy in reaction-coordinate translation E(t) (double dagger). The QCT simulations have zero-point energy (ZPE) in the vibrational modes orthogonal to the reaction coordinate, while there is no ZPE for the STs. A semiquantitative agreement is obtained between the ST and QCT average percent product energy partitionings. The ST approach is used to study mass effects for product energy partitioning in HX(X = F or Cl) elimination from halogenated alkanes by using the MP26-31G(*) PES for C(2)H(5)F dissociation and varying the masses of the C, H, and F atoms. There is, at most, only a small mass effect for partitioning of energy to HX vibration and rotation. In contrast, there are substantial mass effects for partitioning to relative translation and the polyatomic product's vibration and rotation. If the center of mass of the polyatomic product is located away from the C atom from which HX recoils, the polyatomic has substantial rotation energy. Polyatomic products, with heavy atoms such as Cl atoms replacing the H atoms, receive substantial vibration energy that is primarily transferred to the wag-bend motions. For E(t) (double dagger) of 1.0 kcalmol, the ST calculations give average percent partitionings to relative translation, polyatomic vibration, polyatomic rotation, HX vibration, and HX rotation of 74.9%, 6.8%, 1.5%, 14.4%, and 2.4% for C(2)H(5)F dissociation and 39.7%, 38.1%, 0.2%, 16.1%, and 5.9% for a model of CHCl(2)CCl(3) dissociation.

Tables of asymptotic directions, cutoff rigidities, and reentrant albedo calculations for Palestine, Dallas, and Midland, Texas. Special repts

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

Shea, M.A.; Smart, D.F.

1974-03-26

Using the trajectory-tracing technique, the asymptotic directions and cut-off rigidities for Palestine, Dallas, amd Midland,Texas were calculated as a function of various zenith and azimuth angles. Continuation of the trajectory-tracing process below the Stormer cutoff allows an evaluation of the reentrant albedo; the invariant latitude of the guiding center of the trajectory at the albedo origin is seen to be the same as the invariant latitude of the guiding center of the particle trajectory at the specified zenith and azimuth angle of the detection point. Tables of asymptotic directions, cutoff rigidities, and the location of the reentrant albedo for eachmore » of these locations are given. Summaries of cutoff rigidity calculations as a function of zenith and azimuth directions for some miscellaneous locations are also included. (GRA)« less

Primary succession of Bistorta vivipara (L.) Delabre (Polygonaceae) root-associated fungi mirrors plant succession in two glacial chronosequences.

PubMed

Davey, Marie; Blaalid, Rakel; Vik, Unni; Carlsen, Tor; Kauserud, Håvard; Eidesen, Pernille B

2015-08-01

Glacier chronosequences are important sites for primary succession studies and have yielded well-defined primary succession models for plants that identify environmental resistance as an important determinant of the successional trajectory. Whether plant-associated fungal communities follow those same successional trajectories and also respond to environmental resistance is an open question. In this study, 454 amplicon pyrosequencing was used to compare the root-associated fungal communities of the ectomycorrhizal (ECM) herb Bistorta vivipara along two primary succession gradients with different environmental resistance (alpine versus arctic) and different successional trajectories in the vascular plant communities (directional replacement versus directional non-replacement). At both sites, the root-associated fungal communities were dominated by ECM basidiomycetes and community composition shifted with increasing time since deglaciation. However, the fungal community's successional trajectory mirrored the pattern observed in the surrounding plant community at both sites: the alpine site displayed a directional-replacement successional trajectory, and the arctic site displayed a directional-non-replacement successional trajectory. This suggests that, like in plant communities, environmental resistance is key in determining succession patterns in root-associated fungi. The need for further replicated study, including in other host species, is emphasized. © 2015 Society for Applied Microbiology and John Wiley & Sons Ltd.

Molecular dynamics studies of a DNA-binding protein: 2. An evaluation of implicit and explicit solvent models for the molecular dynamics simulation of the Escherichia coli trp repressor.

PubMed Central

Guenot, J.; Kollman, P. A.

1992-01-01

Although aqueous simulations with periodic boundary conditions more accurately describe protein dynamics than in vacuo simulations, these are computationally intensive for most proteins. Trp repressor dynamic simulations with a small water shell surrounding the starting model yield protein trajectories that are markedly improved over gas phase, yet computationally efficient. Explicit water in molecular dynamics simulations maintains surface exposure of protein hydrophilic atoms and burial of hydrophobic atoms by opposing the otherwise asymmetric protein-protein forces. This properly orients protein surface side chains, reduces protein fluctuations, and lowers the overall root mean square deviation from the crystal structure. For simulations with crystallographic waters only, a linear or sigmoidal distance-dependent dielectric yields a much better trajectory than does a constant dielectric model. As more water is added to the starting model, the differences between using distance-dependent and constant dielectric models becomes smaller, although the linear distance-dependent dielectric yields an average structure closer to the crystal structure than does a constant dielectric model. Multiplicative constants greater than one, for the linear distance-dependent dielectric simulations, produced trajectories that are progressively worse in describing trp repressor dynamics. Simulations of bovine pancreatic trypsin were used to ensure that the trp repressor results were not protein dependent and to explore the effect of the nonbonded cutoff on the distance-dependent and constant dielectric simulation models. The nonbonded cutoff markedly affected the constant but not distance-dependent dielectric bovine pancreatic trypsin inhibitor simulations. As with trp repressor, the distance-dependent dielectric model with a shell of water surrounding the protein produced a trajectory in better agreement with the crystal structure than a constant dielectric model, and the physical properties of the trajectory average structure, both with and without a nonbonded cutoff, were comparable. PMID:1304396

A computational procedure for large rotational motions in multibody dynamics

NASA Technical Reports Server (NTRS)

Park, K. C.; Chiou, J. C.

1987-01-01

A computational procedure suitable for the solution of equations of motion for multibody systems is presented. The present procedure adopts a differential partitioning of the translational motions and the rotational motions. The translational equations of motion are then treated by either a conventional explicit or an implicit direct integration method. A principle feature of this procedure is a nonlinearly implicit algorithm for updating rotations via the Euler four-parameter representation. This procedure is applied to the rolling of a sphere through a specific trajectory, which shows that it yields robust solutions.

A novel anisotropic fast marching method and its application to blood flow computation in phase-contrast MRI.

PubMed

Schwenke, M; Hennemuth, A; Fischer, B; Friman, O

2012-01-01

Phase-contrast MRI (PC MRI) can be used to assess blood flow dynamics noninvasively inside the human body. The acquired images can be reconstructed into flow vector fields. Traditionally, streamlines can be computed based on the vector fields to visualize flow patterns and particle trajectories. The traditional methods may give a false impression of precision, as they do not consider the measurement uncertainty in the PC MRI images. In our prior work, we incorporated the uncertainty of the measurement into the computation of particle trajectories. As a major part of the contribution, a novel numerical scheme for solving the anisotropic Fast Marching problem is presented. A computing time comparison to state-of-the-art methods is conducted on artificial tensor fields. A visual comparison of healthy to pathological blood flow patterns is given. The comparison shows that the novel anisotropic Fast Marching solver outperforms previous schemes in terms of computing time. The visual comparison of flow patterns directly visualizes large deviations of pathological flow from healthy flow. The novel anisotropic Fast Marching solver efficiently resolves even strongly anisotropic path costs. The visualization method enables the user to assess the uncertainty of particle trajectories derived from PC MRI images.

Field Flight Dynamics of Hummingbirds during Territory Encroachment and Defense

PubMed Central

Sholtis, Katherine M.; Shelton, Ryan M.; Hedrick, Tyson L.

2015-01-01

Hummingbirds are known to defend food resources such as nectar sources from encroachment by competitors (including conspecifics). These competitive intraspecific interactions provide an opportunity to quantify the biomechanics of hummingbird flight performance during ecologically relevant natural behavior. We recorded the three-dimensional flight trajectories of Ruby-throated Hummingbirds defending, being chased from and freely departing from a feeder. These trajectories allowed us to compare natural flight performance to earlier laboratory measurements of maximum flight speed, aerodynamic force generation and power estimates. During field observation, hummingbirds rarely approached the maximal flight speeds previously reported from wind tunnel tests and never did so during level flight. However, the accelerations and rates of change in kinetic and potential energy we recorded indicate that these hummingbirds likely operated near the maximum of their flight force and metabolic power capabilities during these competitive interactions. Furthermore, although birds departing from the feeder while chased did so faster than freely-departing birds, these speed gains were accomplished by modulating kinetic and potential energy gains (or losses) rather than increasing overall power output, essentially trading altitude for speed during their evasive maneuver. Finally, the trajectories of defending birds were directed toward the position of the encroaching bird rather than the feeder. PMID:26039101

Field Flight Dynamics of Hummingbirds during Territory Encroachment and Defense.

PubMed

Sholtis, Katherine M; Shelton, Ryan M; Hedrick, Tyson L

2015-01-01

Hummingbirds are known to defend food resources such as nectar sources from encroachment by competitors (including conspecifics). These competitive intraspecific interactions provide an opportunity to quantify the biomechanics of hummingbird flight performance during ecologically relevant natural behavior. We recorded the three-dimensional flight trajectories of Ruby-throated Hummingbirds defending, being chased from and freely departing from a feeder. These trajectories allowed us to compare natural flight performance to earlier laboratory measurements of maximum flight speed, aerodynamic force generation and power estimates. During field observation, hummingbirds rarely approached the maximal flight speeds previously reported from wind tunnel tests and never did so during level flight. However, the accelerations and rates of change in kinetic and potential energy we recorded indicate that these hummingbirds likely operated near the maximum of their flight force and metabolic power capabilities during these competitive interactions. Furthermore, although birds departing from the feeder while chased did so faster than freely-departing birds, these speed gains were accomplished by modulating kinetic and potential energy gains (or losses) rather than increasing overall power output, essentially trading altitude for speed during their evasive maneuver. Finally, the trajectories of defending birds were directed toward the position of the encroaching bird rather than the feeder.

Designing capture trajectories to unstable periodic orbits around Europa

NASA Technical Reports Server (NTRS)

Russell, Ryan P.; Lam, Try

2006-01-01

The hostile environment of third body perturbations restricts a mission designer's ability to find well-behaved reproducible capture trajectories when dealing with limited control authority as is typical with low-thrust missions. The approach outlined in this paper confronts this shortcoming by utilizing dynamical systems theory and an extensive preexisting database of Restricted Three Body Problem (RTBP) periodic orbits. The stable manifolds of unstable periodic orbits are utilized to attract a spacecraft towards Europa. By selecting an appropriate periodic orbit, a mission designer can control important characteristics of the captured state including stability, minimum altitudes, characteristic inclinations, and characteristic radii among others. Several free parameters are optimized in the non-trivial mapping from the RTBP to a more realistic model. Although the ephemeris capture orbit is ballistic by design, low-thrust is used to target the state that leads to the capture orbit, control the spacecraft after arriving on the unstable quasi-periodic orbit, and begin the spiral down towards the science orbit. The approach allows a mission designer to directly target fuel efficient captures at Europa in an ephemeris model. Furthermore, it provides structure and controllability to the design of capture trajectories that reside in a chaotic environment.

Blast and ballistic trajectories in combat casualties: a preliminary analysis using a cartesian positioning system with MDCT.

PubMed

Folio, Les R; Fischer, Tatjana; Shogan, Paul; Frew, Michael; Dwyer, Andrew; Provenzale, James M

2011-08-01

The purpose of this study is to determine the agreement with which radiologists identify wound paths in vivo on MDCT and calculate missile trajectories on the basis of Cartesian coordinates using a Cartesian positioning system (CPS). Three radiologists retrospectively identified 25 trajectories on MDCT in 19 casualties who sustained penetrating trauma in Iraq. Trajectories were described qualitatively in terms of directional path descriptors and quantitatively as trajectory vectors. Directional descriptors, trajectory angles, and angles between trajectories were calculated based on Cartesian coordinates of entrance and terminus or exit recorded in x, y image and table space (z) using a Trajectory Calculator created using spreadsheet software. The consistency of qualitative descriptor determinations was assessed in terms of frequency of observer agreement and multirater kappa statistics. Consistency of trajectory vectors was evaluated in terms of distribution of magnitude of the angles between vectors and the differences between their paraaxial and parasagittal angles. In 68% of trajectories, the observers' visual assessment of qualitative descriptors was congruent. Calculated descriptors agreed across observers in 60% of the trajectories. Estimated kappa also showed good agreement (0.65-0.79, p < 0.001); 70% of calculated paraaxial and parasagittal angles were within 20° across observers, and 61.3% of angles between trajectory vectors were within 20° across observers. Results show agreement of visually assessed and calculated qualitative descriptors and trajectory angles among observers. The Trajectory Calculator describes trajectories qualitatively similar to radiologists' visual assessment, showing the potential feasibility of automated trajectory analysis.

A New Model for Root Growth in Soil with Macropores

NASA Astrophysics Data System (ADS)

Landl, M.; Huber, K.; Schnepf, A.; Vanderborght, J.; Javaux, M.; Bengough, G.; Vereecken, H.

2016-12-01

In order to study soil-root interaction processes, dynamic root architecture models which are linked to models that simulate water flow and nutrient transport in the soil-root system are needed. Such models can be used to predict the impact of soil structural features, e.g. the presence of macropores in dense subsoil, on water and nutrient uptake by plants. In dynamic root architecture models, root growth is represented by moving root tips whose growth trajectory results in the creation of linear root segments. Typically, the direction of each new root segment is calculated as the vector sum of various direction-affecting components. The use of these established methods to simulate root growth in soil containing macropores, however, failed to reproduce experimentally observed root growth patterns. We therefore developed an alternative modelling approach where we distinguish between, firstly, the driving force for root growth which is determined by the orientation of the previous root segment as well as the influence of gravitropism and, secondly, soil mechanical resistance to root growth. The latter is expressed by root conductance which represents the inverse of soil penetration resistance and is treated similarly to hydraulic conductivity in Darcy's law. At the presence of macropores, root conductance is anisotropic which leads to a difference between the direction of the driving force and the direction of the root tip movement. The model was tested using data from the literature, at pot scale, at macropore scale, and in a series of simulations where sensitivity to gravity and macropore orientation was evaluated. The model simulated root growth trajectories in structured soil at both single root and whole root-system scales, generating root systems that were similar to images from experiments. Its implementation in the three dimensional soil and root water uptake model R-SWMS enables the use of the model in the future to evaluate the effect of macropores on crop access to water and nutrients.

Inertial Effects in Suspension Dynamics

NASA Technical Reports Server (NTRS)

J. F. Brady; Subramanian, G.

2000-01-01

The present work analyses the dynamics of a suspension of heavy particles in shear flow. The magnitude of the particle inertia is given by the Stokes number St = m(gamma/6(pi)a, which is the ratio of the viscous relaxation time of a particle tau(sub p) = m=6pi(eta)a to the flow time gamma(sup -1). Here, m is the mass of the particle, a is its size, eta is the viscosity of the suspending fluid and gamma is the shear rate. The ratio of the Stokes number to the Reynolds number, Re = (rho)f(gamma)a(exp 2)/eta, is the density ratio rho(sub p)/rho(sub f). Of interest is to understand the separate roles of particle (St) and fluid (Re) inertia in the dynamics of suspensions. In this study we focus on heavy particles, rho(sub p)/rho(sub f) much greater than 1, for which the Stokes number is finite, but the Reynolds number is sufficiently small for inertial forces in the fluid to be neglected; thus, the fluid motion is governed by the Stokes equations. On the other hand, the probability density governing the statistics of the suspended particles satisfies a Fokker-Planck equation that accounts for both configuration and momentum coordinates, the latter being essential for finite St. The solution of the Fokker-Planck equation is obtained to O(St) via a Chapman-Enskog type-procedure, and the conditional velocity distribution so obtained is used to derive a configuration-space Smoluchowski equation with inertial corrections. The inertial effects are responsible for asymmetry in the relative trajectories of two spheres in shear flow, in contrast to the well known symmetric structure in the absence of inertia. Finite St open trajectories in the plane of shear suffer a downward lateral displacement resulting from the inability of a particle of finite mass to follow the curvature of the zero-Stokes-number pathlines. In addition to the induced asymmetry, the O(St) inertial perturbation dramatically alters the nature of the near-field trajectories. The stable closed orbits (for St = 0) in the plane of shear now spiral in, approaching particle-particle contact in the limit. All trajectories starting from an initial offset of O(St(sup 1/2) or less (which remain open for St = 0) also spiral in. The asymmetry of the trajectories leads to a non-Newtonian rheology and diffusive behavior. The latter because a given particle (moving along a finite St open trajectory) suffers a net displacement in the transverse direction after a single interaction. A sequence of such uncorrelated displacements leads to the particle executing a random walk. The inertial diffusivity tensor is anisotropic on account of differing strengths of interaction in the gradient and vorticity directions. Since the entire region (constituting an in finite area) of closed orbits in the plane of shear spirals onto contact for #finite St, the latter represents a singular surface for the pair-distribution function. The exact form of the pair-distribution function at contact is still, however, indeterminate in the absence of non-hydrodynamic effects. It should also be noted that finite St non-rectilinear flows do not support a spatially uniform number density owing to the cross-streamline inertial migration of particles.

A New Theory of Trajectory Design and NASA's Vision

NASA Technical Reports Server (NTRS)

Folta, David

2006-01-01

This new theory is defined as the use of chaos to design trajectories and orbits that can be used to meet complex mission goals. The benefits are; a) minimizes fuel costs; b) optimizes trajectory profiles; c) provides non-standard and new orbit designs; and d) mitigates operational risks. Other synonymous terms include dynamical systems, invariant manifolds, capture orbits and ballistic orbits.

Study of multiple unfolding trajectories and unfolded states of the protein GB1 under the physical property space.

PubMed

Wang, Jihua; Zhao, Liling; Dou, Xianghua; Zhang, Zhiyong

2008-06-01

Forty nine molecular dynamics simulations of unfolding trajectories of the segment B1 of streptococcal protein G (GB1) provide a direct demonstration of the diversity of unfolding pathway and give a statistically utmost unfolding pathway under the physical property space. Twelve physical properties of the protein were chosen to construct a 12-dimensional property space. Then the 12-dimensional property space was reduced to a 3-dimensional principle component property space. Under the property space, the multiple unfolding trajectories look like "trees", which have some common characters. The "root of the tree" corresponds to the native state, the "bole" homologizes the partially unfolded conformations, and the "crown" is in correspondence to the unfolded state. These unfolding trajectories can be divided into three types. The first one has the characters of straight "bole" and "crown" corresponding to a fast two-state unfolding pathway of GB1. The second one has the character of "the standstill in the middle tree bole", which may correspond to a three-state unfolding pathway. The third one has the character of "the circuitous bole" corresponding to a slow two-state unfolding pathway. The fast two-state unfolding pathway is a statistically utmost unfolding pathway or preferred pathway of GB1, which occupies 53% of 49 unfolding trajectories. In the property space all the unfolding trajectories construct a thermal unfolding pathway ensemble of GB1. The unfolding pathway ensemble resembles a funnel that is gradually emanative from the native state ensemble to the unfolded state ensemble. In the property space, the thermal unfolded state distribution looks like electronic cloud in quantum mechanics. The unfolded states of the independent unfolding simulation trajectories have substantial overlaps, indicating that the thermal unfolded states are confined by the physical property values, and the number of protein unfolded state are much less than that was believed before.

Early Phase Contingency Trajectory Design for the Failure of the First Lunar Orbit Insertion Maneuver: Direct Recovery Options

NASA Astrophysics Data System (ADS)

Song, Young-Joo; Bae, Jonghee; Kim, Young-Rok; Kim, Bang-Yeop

2017-12-01

To ensure the successful launch of the Korea pathfinder lunar orbiter (KPLO) mission, the Korea Aerospace Research Institute (KARI) is now performing extensive trajectory design and analysis studies. From the trajectory design perspective, it is crucial to prepare contingency trajectory options for the failure of the first lunar brake or the failure of the first lunar orbit insertion (LOI) maneuver. As part of the early phase trajectory design and analysis activities, the required time of flight (TOF) and associated delta-V magnitudes for each recovery maneuver (RM) to recover the KPLO mission trajectory are analyzed. There are two typical trajectory recovery options, direct recovery and low energy recovery. The current work is focused on the direct recovery option. Results indicate that a quicker execution of the first RM after the failure of the first LOI plays a significant role in saving the magnitudes of the RMs. Under the conditions of the extremely tight delta-V budget that is currently allocated for the KPLO mission, it is found that the recovery of the KPLO without altering the originally planned mission orbit (a 100 km circular orbit) cannot be achieved via direct recovery options. However, feasible recovery options are suggested within the boundaries of the currently planned delta-V budget. By changing the shape and orientation of the recovered final mission orbit, it is expected that the KPLO mission may partially pursue its scientific mission after successful recovery, though it will be limited.

Walking Ahead: The Headed Social Force Model.

PubMed

Farina, Francesco; Fontanelli, Daniele; Garulli, Andrea; Giannitrapani, Antonio; Prattichizzo, Domenico

2017-01-01

Human motion models are finding an increasing number of novel applications in many different fields, such as building design, computer graphics and robot motion planning. The Social Force Model is one of the most popular alternatives to describe the motion of pedestrians. By resorting to a physical analogy, individuals are assimilated to point-wise particles subject to social forces which drive their dynamics. Such a model implicitly assumes that humans move isotropically. On the contrary, empirical evidence shows that people do have a preferred direction of motion, walking forward most of the time. Lateral motions are observed only in specific circumstances, such as when navigating in overcrowded environments or avoiding unexpected obstacles. In this paper, the Headed Social Force Model is introduced in order to improve the realism of the trajectories generated by the classical Social Force Model. The key feature of the proposed approach is the inclusion of the pedestrians' heading into the dynamic model used to describe the motion of each individual. The force and torque representing the model inputs are computed as suitable functions of the force terms resulting from the traditional Social Force Model. Moreover, a new force contribution is introduced in order to model the behavior of people walking together as a single group. The proposed model features high versatility, being able to reproduce both the unicycle-like trajectories typical of people moving in open spaces and the point-wise motion patterns occurring in high density scenarios. Extensive numerical simulations show an increased regularity of the resulting trajectories and confirm a general improvement of the model realism.

Face processing regions are sensitive to distinct aspects of temporal sequence in facial dynamics.

PubMed

Reinl, Maren; Bartels, Andreas

2014-11-15

Facial movement conveys important information for social interactions, yet its neural processing is poorly understood. Computational models propose that shape- and temporal sequence sensitive mechanisms interact in processing dynamic faces. While face processing regions are known to respond to facial movement, their sensitivity to particular temporal sequences has barely been studied. Here we used fMRI to examine the sensitivity of human face-processing regions to two aspects of directionality in facial movement trajectories. We presented genuine movie recordings of increasing and decreasing fear expressions, each of which were played in natural or reversed frame order. This two-by-two factorial design matched low-level visual properties, static content and motion energy within each factor, emotion-direction (increasing or decreasing emotion) and timeline (natural versus artificial). The results showed sensitivity for emotion-direction in FFA, which was timeline-dependent as it only occurred within the natural frame order, and sensitivity to timeline in the STS, which was emotion-direction-dependent as it only occurred for decreased fear. The occipital face area (OFA) was sensitive to the factor timeline. These findings reveal interacting temporal sequence sensitive mechanisms that are responsive to both ecological meaning and to prototypical unfolding of facial dynamics. These mechanisms are temporally directional, provide socially relevant information regarding emotional state or naturalness of behavior, and agree with predictions from modeling and predictive coding theory. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

Intermittency and dynamical Lee-Yang zeros of open quantum systems.

PubMed

Hickey, James M; Flindt, Christian; Garrahan, Juan P

2014-12-01

We use high-order cumulants to investigate the Lee-Yang zeros of generating functions of dynamical observables in open quantum systems. At long times the generating functions take on a large-deviation form with singularities of the associated cumulant generating functions-or dynamical free energies-signifying phase transitions in the ensemble of dynamical trajectories. We consider a driven three-level system as well as the dissipative Ising model. Both systems exhibit dynamical intermittency in the statistics of quantum jumps. From the short-time behavior of the dynamical Lee-Yang zeros, we identify critical values of the counting field which we attribute to the observed intermittency and dynamical phase coexistence. Furthermore, for the dissipative Ising model we construct a trajectory phase diagram and estimate the value of the transverse field where the stationary state changes from being ferromagnetic (inactive) to paramagnetic (active).

Hierarchical relaxation dynamics in a tilted two-band Bose-Hubbard model

NASA Astrophysics Data System (ADS)

Cosme, Jayson G.

2018-04-01

We numerically examine slow and hierarchical relaxation dynamics of interacting bosons described by a tilted two-band Bose-Hubbard model. The system is found to exhibit signatures of quantum chaos within the spectrum and the validity of the eigenstate thermalization hypothesis for relevant physical observables is demonstrated for certain parameter regimes. Using the truncated Wigner representation in the semiclassical limit of the system, dynamics of relevant observables reveal hierarchical relaxation and the appearance of prethermalized states is studied from the perspective of statistics of the underlying mean-field trajectories. The observed prethermalization scenario can be attributed to different stages of glassy dynamics in the mode-time configuration space due to dynamical phase transition between ergodic and nonergodic trajectories.

Ascent trajectory dispersion analysis for WTR heads-up space shuttle trajectory

NASA Technical Reports Server (NTRS)

1986-01-01

The results of a Space Transportation System ascent trajectory dispersion analysis are discussed. The purpose is to provide critical trajectory parameter values for assessing the Space Shuttle in a heads-up configuration launched from the Western Test Range (STR). This analysis was conducted using a trajectory profile based on a launch from the WTR in December. The analysis consisted of the following steps: (1) nominal trajectories were simulated under the conditions as specified by baseline reference mission guidelines; (2) dispersion trajectories were simulated using predetermined parametric variations; (3) requirements for a system-related composite trajectory were determined by a root-sum-square (RSS) analysis of the positive deviations between values of the aerodynamic heating indicator (AHI) generated by the dispersion and nominal trajectories; (4) using the RSS assessment as a guideline, the system related composite trajectory was simulated by combinations of dispersion parameters which represented major contributors; (5) an assessment of environmental perturbations via a RSS analysis was made by the combination of plus or minus 2 sigma atmospheric density variation and 95% directional design wind dispersions; (6) maximum aerodynamic heating trajectories were simulated by variation of dispersion parameters which would emulate the summation of the system-related RSS and environmental RSS values of AHI. The maximum aerodynamic heating trajectories were simulated consistent with the directional winds used in the environmental analysis.

Study of intermolecular contacts in the proline-rich homeodomain (PRH)-DNA complex using molecular dynamics simulations.

PubMed

Jalili, Seifollah; Karami, Leila

2012-03-01

The proline-rich homeodomain (PRH)-DNA complex consists of a protein with 60 residues and a 13-base-pair DNA. The PRH protein is a transcription factor that plays a key role in the regulation of gene expression. PRH is a significant member of the Q50 class of homeodomain proteins. The homeodomain section of PRH is essential for binding to DNA and mediates sequence-specific DNA binding. Three 20-ns molecular dynamics (MD) simulations (free protein, free DNA and protein-DNA complex) in explicit solvent water were performed to elucidate the intermolecular contacts in the PRH-DNA complex and the role of dynamics of water molecules forming water-mediated contacts. The simulation provides a detailed explanation of the trajectory of hydration water molecules. The simulations show that some water molecules in the protein-DNA interface exchange with bulk waters. The simulation identifies that most of the contacts consisted of direct interactions between the protein and DNA including specific and non-specific contacts, but several water-mediated polar contacts were also observed. The specific interaction between Gln50 and C18 and water-mediated hydrogen bond between Gln50 and T7 were found to be present during almost the entire time of the simulation. These results show good consistency with experimental and previous computational studies. Structural properties such as root-mean-square deviations (RMSD), root-mean-square fluctuations (RMSF) and secondary structure were also analyzed as a function of time. Analyses of the trajectories showed that the dynamic fluctuations of both the protein and the DNA were lowered by the complex formation.

Intelligent on-line fault tolerant control for unanticipated catastrophic failures.

PubMed

Yen, Gary G; Ho, Liang-Wei

2004-10-01

As dynamic systems become increasingly complex, experience rapidly changing environments, and encounter a greater variety of unexpected component failures, solving the control problems of such systems is a grand challenge for control engineers. Traditional control design techniques are not adequate to cope with these systems, which may suffer from unanticipated dynamic failures. In this research work, we investigate the on-line fault tolerant control problem and propose an intelligent on-line control strategy to handle the desired trajectories tracking problem for systems suffering from various unanticipated catastrophic faults. Through theoretical analysis, the sufficient condition of system stability has been derived and two different on-line control laws have been developed. The approach of the proposed intelligent control strategy is to continuously monitor the system performance and identify what the system's current state is by using a fault detection method based upon our best knowledge of the nominal system and nominal controller. Once a fault is detected, the proposed intelligent controller will adjust its control signal to compensate for the unknown system failure dynamics by using an artificial neural network as an on-line estimator to approximate the unexpected and unknown failure dynamics. The first control law is derived directly from the Lyapunov stability theory, while the second control law is derived based upon the discrete-time sliding mode control technique. Both control laws have been implemented in a variety of failure scenarios to validate the proposed intelligent control scheme. The simulation results, including a three-tank benchmark problem, comply with theoretical analysis and demonstrate a significant improvement in trajectory following performance based upon the proposed intelligent control strategy.

Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation.

PubMed

Zamstein, Noa; Tannor, David J

2012-12-14

We extend a recently developed quantum trajectory method [Y. Goldfarb, I. Degani, and D. J. Tannor, J. Chem. Phys. 125, 231103 (2006)] to treat non-adiabatic transitions. Each trajectory evolves on a single surface according to Newton's laws with complex positions and momenta. The transfer of amplitude between surfaces stems naturally from the equations of motion, without the need for surface hopping. In this paper we derive the equations of motion and show results in the diabatic representation, which is rarely used in trajectory methods for calculating non-adiabatic dynamics. We apply our method to the first two benchmark models introduced by Tully [J. Chem. Phys. 93, 1061 (1990)]. Besides giving the probability branching ratios between the surfaces, the method also allows the reconstruction of the time-dependent wavepacket. Our results are in quantitative agreement with converged quantum mechanical calculations.

3D Visualization of Cooperative Trajectories

NASA Technical Reports Server (NTRS)

Schaefer, John A.

2014-01-01

Aerodynamicists and biologists have long recognized the benefits of formation flight. When birds or aircraft fly in the upwash region of the vortex generated by leaders in a formation, induced drag is reduced for the trail bird or aircraft, and efficiency improves. The major consequence of this is that fuel consumption can be greatly reduced. When two aircraft are separated by a large enough longitudinal distance, the aircraft are said to be flying in a cooperative trajectory. A simulation has been developed to model autonomous cooperative trajectories of aircraft; however it does not provide any 3D representation of the multi-body system dynamics. The topic of this research is the development of an accurate visualization of the multi-body system observable in a 3D environment. This visualization includes two aircraft (lead and trail), a landscape for a static reference, and simplified models of the vortex dynamics and trajectories at several locations between the aircraft.

Nonlinear maneuver autopilot for the F-15 aircraft

NASA Technical Reports Server (NTRS)

Menon, P. K. A.; Badgett, M. E.; Walker, R. A.

1989-01-01

A methodology is described for the development of flight test trajectory control laws based on singular perturbation methodology and nonlinear dynamic modeling. The control design methodology is applied to a detailed nonlinear six degree-of-freedom simulation of the F-15 and results for a level accelerations, pushover/pullup maneuver, zoom and pushover maneuver, excess thrust windup turn, constant thrust windup turn, and a constant dynamic pressure/constant load factor trajectory are presented.

Pipeline for inferring protein function from dynamics using coarse-grained molecular mechanics forcefield.

PubMed

Bhadra, Pratiti; Pal, Debnath

2017-04-01

Dynamics is integral to the function of proteins, yet the use of molecular dynamics (MD) simulation as a technique remains under-explored for molecular function inference. This is more important in the context of genomics projects where novel proteins are determined with limited evolutionary information. Recently we developed a method to match the query protein's flexible segments to infer function using a novel approach combining analysis of residue fluctuation-graphs and auto-correlation vectors derived from coarse-grained (CG) MD trajectory. The method was validated on a diverse dataset with sequence identity between proteins as low as 3%, with high function-recall rates. Here we share its implementation as a publicly accessible web service, named DynFunc (Dynamics Match for Function) to query protein function from ≥1 µs long CG dynamics trajectory information of protein subunits. Users are provided with the custom-developed coarse-grained molecular mechanics (CGMM) forcefield to generate the MD trajectories for their protein of interest. On upload of trajectory information, the DynFunc web server identifies specific flexible regions of the protein linked to putative molecular function. Our unique application does not use evolutionary information to infer molecular function from MD information and can, therefore, work for all proteins, including moonlighting and the novel ones, whenever structural information is available. Our pipeline is expected to be of utility to all structural biologists working with novel proteins and interested in moonlighting functions. Copyright © 2017 Elsevier Ltd. All rights reserved.

A rapid and robust gradient measurement technique using dynamic single-point imaging.

PubMed

Jang, Hyungseok; McMillan, Alan B

2017-09-01

We propose a new gradient measurement technique based on dynamic single-point imaging (SPI), which allows simple, rapid, and robust measurement of k-space trajectory. To enable gradient measurement, we utilize the variable field-of-view (FOV) property of dynamic SPI, which is dependent on gradient shape. First, one-dimensional (1D) dynamic SPI data are acquired from a targeted gradient axis, and then relative FOV scaling factors between 1D images or k-spaces at varying encoding times are found. These relative scaling factors are the relative k-space position that can be used for image reconstruction. The gradient measurement technique also can be used to estimate the gradient impulse response function for reproducible gradient estimation as a linear time invariant system. The proposed measurement technique was used to improve reconstructed image quality in 3D ultrashort echo, 2D spiral, and multi-echo bipolar gradient-echo imaging. In multi-echo bipolar gradient-echo imaging, measurement of the k-space trajectory allowed the use of a ramp-sampled trajectory for improved acquisition speed (approximately 30%) and more accurate quantitative fat and water separation in a phantom. The proposed dynamic SPI-based method allows fast k-space trajectory measurement with a simple implementation and no additional hardware for improved image quality. Magn Reson Med 78:950-962, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Singularity-free backstepping controller for model helicopters.

PubMed

Zou, Yao; Huo, Wei

2016-11-01

This paper develops a backstepping controller for model helicopters to achieve trajectory tracking without singularity, which occurs in the attitude representation when the roll or pitch reaches ±π2. Based on a simplified model with unmodeled dynamics, backstepping technique is introduced to exploit the controller and hyperbolic tangent functions are utilized to compensate the unmodeled dynamics. Firstly, a position loop controller is designed for the position tracking, where an auxiliary dynamic system with suitable parameters is introduced to warrant the singularity-free requirement for the extracted command attitude. Then, a novel attitude loop controller is proposed to obviate singularity. It is demonstrated that, based on the established criteria for selecting controller parameters and desired trajectories, the proposed controller realizes the singularity-free trajectory tracking of the model helicopter. Simulations confirm the theoretical results. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

Correlated multielectron dynamics in mid-infrared laser pulse interactions with neon atoms.

PubMed

Tang, Qingbin; Huang, Cheng; Zhou, Yueming; Lu, Peixiang

2013-09-09

The multielectron dynamics in nonsequential triple ionization (NSTI) of neon atoms driven by mid-infrared (MIR) laser pulses is investigated with the three-dimensional classical ensemble model. In consistent with the experimental result, our numerical result shows that in the MIR regime, the triply charged ion longitudinal momentum spectrum exhibits a pronounced double-hump structure at low laser intensity. Back analysis reveals that as the intensity increases, the responsible triple ionization channels transform from direct (e, 3e) channel to the various mixed channels. This transformation of the NSTI channels leads to the results that the shape of ion momentum spectra becomes narrow and the distinct maxima shift towards low momenta with the increase of the laser intensity. By tracing the triply ionized trajectories, the various ionization channels at different laser intensities are clearly identified and these results provide an insight into the complex dynamics of the correlated three electrons in NSTI.

Free energy reconstruction from steered dynamics without post-processing

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

Athenes, Manuel, E-mail: Manuel.Athenes@cea.f; Condensed Matter and Materials Division, Physics and Life Sciences Directorate, LLNL, Livermore, CA 94551; Marinica, Mihai-Cosmin

2010-09-20

Various methods achieving importance sampling in ensembles of nonequilibrium trajectories enable one to estimate free energy differences and, by maximum-likelihood post-processing, to reconstruct free energy landscapes. Here, based on Bayes theorem, we propose a more direct method in which a posterior likelihood function is used both to construct the steered dynamics and to infer the contribution to equilibrium of all the sampled states. The method is implemented with two steering schedules. First, using non-autonomous steering, we calculate the migration barrier of the vacancy in Fe-{alpha}. Second, using an autonomous scheduling related to metadynamics and equivalent to temperature-accelerated molecular dynamics, wemore » accurately reconstruct the two-dimensional free energy landscape of the 38-atom Lennard-Jones cluster as a function of an orientational bond-order parameter and energy, down to the solid-solid structural transition temperature of the cluster and without maximum-likelihood post-processing.« less

A Dynamic Network Model to Explain the Development of Excellent Human Performance

PubMed Central

Den Hartigh, Ruud J. R.; Van Dijk, Marijn W. G.; Steenbeek, Henderien W.; Van Geert, Paul L. C.

2016-01-01

Across different domains, from sports to science, some individuals accomplish excellent levels of performance. For over 150 years, researchers have debated the roles of specific nature and nurture components to develop excellence. In this article, we argue that the key to excellence does not reside in specific underlying components, but rather in the ongoing interactions among the components. We propose that excellence emerges out of dynamic networks consisting of idiosyncratic mixtures of interacting components such as genetic endowment, motivation, practice, and coaching. Using computer simulations we demonstrate that the dynamic network model accurately predicts typical properties of excellence reported in the literature, such as the idiosyncratic developmental trajectories leading to excellence and the highly skewed distributions of productivity present in virtually any achievement domain. Based on this novel theoretical perspective on excellent human performance, this article concludes by suggesting policy implications and directions for future research. PMID:27148140

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H2 on Ag(111)

NASA Astrophysics Data System (ADS)

Maurer, Reinhard J.; Jiang, Bin; Guo, Hua; Tully, John C.

2017-06-01

Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on the fly from density functional theory, we find strong mode dependence and a dominance of nonadiabatic energy loss along the bond stretch coordinate for scattering and dissociative chemisorption of H2 on the Ag(111) surface. Exemplary trajectories with varying initial conditions indicate that this mode specificity translates into modulated energy loss during a dissociative chemisorption event. Despite minor nonadiabatic energy loss of about 5%, the directionality of friction forces induces dynamical steering that affects individual reaction outcomes, specifically for low-incidence energies and vibrationally excited molecules. Mode-specific friction induces enhanced loss of rovibrational rather than translational energy and will be most visible in its effect on final energy distributions in molecular scattering experiments.

Collective Dynamics of Periplasmic Glutamine Binding Protein upon Domain Closure

PubMed Central

Loeffler, Hannes H.; Kitao, Akio

2009-01-01

The glutamine binding protein is a vital component of the associated ATP binding cassette transport systems responsible for the uptake of glutamine into the cell. We have investigated the global movements of this protein by molecular dynamics simulations and principal component analysis (PCA). We confirm that the most dominant mode corresponds to the biological function of the protein, i.e., a hinge-type motion upon ligand binding. The closure itself was directly observed from two independent trajectories whereby PCA was used to elucidate the nature of this closing reaction. Two intermediary states are identified and described in detail. The ligand binding induces the structural change of the hinge regions from a discontinuous β-sheet to a continuous one, which also enhances softness of the hinge and modifies the direction of hinge motion to enable closing. We also investigated the convergence behavior of PCA modes, which were found to converge rather quickly when the associated magnitudes of the eigenvalues are well separated. PMID:19883597

Quantifying ataxia: ideal trajectory analysis--a technical note

NASA Technical Reports Server (NTRS)

McPartland, M. D.; Krebs, D. E.; Wall, C. 3rd

2000-01-01

We describe a quantitative method to assess repeated stair stepping stability. In both the mediolateral (ML) and anterioposterior (AP) directions, the trajectory of the subject's center of mass (COM) was compared to an ideal sinusoid. The two identified sinusoids were unique in each direction but coupled. Two dimensionless numbers-the mediolateral instability index (IML) and AP instability index (IAP)-were calculated using the COM trajectory and ideal sinusoids for each subject with larger index values resulting from less stable performance. The COM trajectories of nine nonimpaired controls and six patients diagnosed with unilateral or bilateral vestibular labyrinth hypofunction were analyzed. The average IML and IAP values of labyrinth disorder patients were respectively 127% and 119% greater than those of controls (p<0.014 and 0.006, respectively), indicating that the ideal trajectory analysis distinguishes persons with labyrinth disorder from those without. The COM trajectories also identify movement inefficiencies attributable to vestibulopathy.

Direct Method Transcription for a Human-Class Translunar Injection Trajectory Optimization

NASA Technical Reports Server (NTRS)

Witzberger, Kevin E.; Zeiler, Tom

2012-01-01

This paper presents a new trajectory optimization software package developed in the framework of a low-to-high fidelity 3 degrees-of-freedom (DOF)/6-DOF vehicle simulation program named Mission Analysis Simulation Tool in Fortran (MASTIF) and its application to a translunar trajectory optimization problem. The functionality of the developed optimization package is implemented as a new "mode" in generalized settings to make it applicable for a general trajectory optimization problem. In doing so, a direct optimization method using collocation is employed for solving the problem. Trajectory optimization problems in MASTIF are transcribed to a constrained nonlinear programming (NLP) problem and solved with SNOPT, a commercially available NLP solver. A detailed description of the optimization software developed is provided as well as the transcription specifics for the translunar injection (TLI) problem. The analysis includes a 3-DOF trajectory TLI optimization and a 3-DOF vehicle TLI simulation using closed-loop guidance.

Prediction of human gait trajectories during the SSP using a neuromusculoskeletal modeling: A challenge for parametric optimization.

PubMed

Seyed, Mohammadali Rahmati; Mostafa, Rostami; Borhan, Beigzadeh

2018-04-27

The parametric optimization techniques have been widely employed to predict human gait trajectories; however, their applications to reveal the other aspects of gait are questionable. The aim of this study is to investigate whether or not the gait prediction model is able to justify the movement trajectories for the higher average velocities. A planar, seven-segment model with sixteen muscle groups was used to represent human neuro-musculoskeletal dynamics. At first, the joint angles, ground reaction forces (GRFs) and muscle activations were predicted and validated for normal average velocity (1.55 m/s) in the single support phase (SSP) by minimizing energy expenditure, which is subject to the non-linear constraints of the gait. The unconstrained system dynamics of extended inverse dynamics (USDEID) approach was used to estimate muscle activations. Then by scaling time and applying the same procedure, the movement trajectories were predicted for higher average velocities (from 2.07 m/s to 4.07 m/s) and compared to the pattern of movement with fast walking speed. The comparison indicated a high level of compatibility between the experimental and predicted results, except for the vertical position of the center of gravity (COG). It was concluded that the gait prediction model can be effectively used to predict gait trajectories for higher average velocities.

Trajectory NG: portable, compressed, general molecular dynamics trajectories.

PubMed

Spångberg, Daniel; Larsson, Daniel S D; van der Spoel, David

2011-10-01

We present general algorithms for the compression of molecular dynamics trajectories. The standard ways to store MD trajectories as text or as raw binary floating point numbers result in very large files when efficient simulation programs are used on supercomputers. Our algorithms are based on the observation that differences in atomic coordinates/velocities, in either time or space, are generally smaller than the absolute values of the coordinates/velocities. Also, it is often possible to store values at a lower precision. We apply several compression schemes to compress the resulting differences further. The most efficient algorithms developed here use a block sorting algorithm in combination with Huffman coding. Depending on the frequency of storage of frames in the trajectory, either space, time, or combinations of space and time differences are usually the most efficient. We compare the efficiency of our algorithms with each other and with other algorithms present in the literature for various systems: liquid argon, water, a virus capsid solvated in 15 mM aqueous NaCl, and solid magnesium oxide. We perform tests to determine how much precision is necessary to obtain accurate structural and dynamic properties, as well as benchmark a parallelized implementation of the algorithms. We obtain compression ratios (compared to single precision floating point) of 1:3.3-1:35 depending on the frequency of storage of frames and the system studied.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

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

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully’s fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronicmore » wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.« less

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

PubMed

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

Long-time Dynamics of Stochastic Wave Breaking

NASA Astrophysics Data System (ADS)

Restrepo, J. M.; Ramirez, J. M.; Deike, L.; Melville, K.

2017-12-01

A stochastic parametrization is proposed for the dynamics of wave breaking of progressive water waves. The model is shown to agree with transport estimates, derived from the Lagrangian path of fluid parcels. These trajectories are obtained numerically and are shown to agree well with theory in the non-breaking regime. Of special interest is the impact of wave breaking on transport, momentum exchanges and energy dissipation, as well as dispersion of trajectories. The proposed model, ensemble averaged to larger time scales, is compared to ensemble averages of the numerically generated parcel dynamics, and is then used to capture energy dissipation and path dispersion.

Analysis of Chemical, REP, and SEP missions to the Trojan asteroids

NASA Technical Reports Server (NTRS)

Bonfiglio, Eugene P.; Oh, David; Yen, Chen-Wan

2005-01-01

Recent studies suggest significant benefits from using 1st and 2nd generation Radioisotope Power Systems (RPS) as a power source for electric propulsion (EP) missions to the outer planets. This study focuses on trajectories to the Trojan asteroids. A high level analysis is performed with chemical trajectories to determine potential canidates for REP trajectory optimization. Extensive analysis of direct trajectories using REP is performed on these candidates. Solar Electric Propulsion (SEP) trajectories are also considered for comparison against REP trajectories.

An inverse dynamics approach to trajectory optimization and guidance for an aerospace plane

NASA Technical Reports Server (NTRS)

Lu, Ping

1992-01-01

The optimal ascent problem for an aerospace planes is formulated as an optimal inverse dynamic problem. Both minimum-fuel and minimax type of performance indices are considered. Some important features of the optimal trajectory and controls are used to construct a nonlinear feedback midcourse controller, which not only greatly simplifies the difficult constrained optimization problem and yields improved solutions, but is also suited for onboard implementation. Robust ascent guidance is obtained by using combination of feedback compensation and onboard generation of control through the inverse dynamics approach. Accurate orbital insertion can be achieved with near-optimal control of the rocket through inverse dynamics even in the presence of disturbances.

UAV Trajectory Modeling Using Neural Networks

NASA Technical Reports Server (NTRS)

Xue, Min

2017-01-01

Large amount of small Unmanned Aerial Vehicles (sUAVs) are projected to operate in the near future. Potential sUAV applications include, but not limited to, search and rescue, inspection and surveillance, aerial photography and video, precision agriculture, and parcel delivery. sUAVs are expected to operate in the uncontrolled Class G airspace, which is at or below 500 feet above ground level (AGL), where many static and dynamic constraints exist, such as ground properties and terrains, restricted areas, various winds, manned helicopters, and conflict avoidance among sUAVs. How to enable safe, efficient, and massive sUAV operations at the low altitude airspace remains a great challenge. NASA's Unmanned aircraft system Traffic Management (UTM) research initiative works on establishing infrastructure and developing policies, requirement, and rules to enable safe and efficient sUAVs' operations. To achieve this goal, it is important to gain insights of future UTM traffic operations through simulations, where the accurate trajectory model plays an extremely important role. On the other hand, like what happens in current aviation development, trajectory modeling should also serve as the foundation for any advanced concepts and tools in UTM. Accurate models of sUAV dynamics and control systems are very important considering the requirement of the meter level precision in UTM operations. The vehicle dynamics are relatively easy to derive and model, however, vehicle control systems remain unknown as they are usually kept by manufactures as a part of intellectual properties. That brings challenges to trajectory modeling for sUAVs. How to model the vehicle's trajectories with unknown control system? This work proposes to use a neural network to model a vehicle's trajectory. The neural network is first trained to learn the vehicle's responses at numerous conditions. Once being fully trained, given current vehicle states, winds, and desired future trajectory, the neural network should be able to predict the vehicle's future states at next time step. A complete 4-D trajectory are then generated step by step using the trained neural network. Experiments in this work show that the neural network can approximate the sUAV's model and predict the trajectory accurately.

Molecular dynamics simulation on HP1 protein binding by histone H3 tail methylation and phosphorylation

NASA Astrophysics Data System (ADS)

Jiang, Yan-Ke; Zou, Jian-Wei; Wu, Yu-Qian; Zhang, Na; Yu, Qing-Sen; Jiang, Yong-Jun

Trimethylation of histone H3 lysine 9 is important for recruiting heterochromatin protein 1 (HP1) to discrete regions of the genome, thereby regulating gene expression, chromatin packaging, and heterochromatin formation. Phosphorylation of histone H3 has been linked with mitotic chromatin condensation. During mitosis in vivo, H3 lysine 9 methylation and serine 10 phosphorylation can occur concomitantly on the same histone tail, whereas the influence of phosphorylation to trimethylation H3 tail recruiting HP1 remains controversial. In this work, molecular dynamics simulation of HP1 complexed with both trimethylated and phosphorylated H3 tail were performed and compared with the results from the previous methylated H3-HP1 trajectory. It is clear from the 10-ns dynamics simulation that two adjacent posttranslational modifications directly increase the flexibility of the H3 tail and weaken HP1 binding to chromatin. A combinatorial readout of two adjacent posttranslational modifications-a stable methylation and a dynamic phosphorylation mark-establish a regulatory mechanism of protein-protein interactions.

Simulating the dynamics of the mechanochemical cycle of myosin-V

PubMed Central

Mukherjee, Shayantani; Alhadeff, Raphael; Warshel, Arieh

2017-01-01

The detailed dynamics of the cycle of myosin-V are explored by simulation approaches, examining the nature of the energy-driven motion. Our study started with Langevin dynamics (LD) simulations on a very coarse landscape with a single rate-limiting barrier and reproduced the stall force and the hand-over-hand dynamics. We then considered a more realistic landscape and used time-dependent Monte Carlo (MC) simulations that allowed trajectories long enough to reproduce the force/velocity characteristic sigmoidal correlation, while also reproducing the hand-over-hand motion. Overall, our study indicated that the notion of a downhill lever-up to lever-down process (popularly known as the powerstroke mechanism) is the result of the energetics of the complete myosin-V cycle and is not the source of directional motion or force generation on its own. The present work further emphasizes the need to use well-defined energy landscapes in studying molecular motors in general and myosin in particular. PMID:28193897

High-Fidelity Multi-Rotor Unmanned Aircraft System Simulation Development for Trajectory Prediction Under Off-Nominal Flight Dynamics

NASA Technical Reports Server (NTRS)

Foster, John V.; Hartman, David C.

2017-01-01

The NASA Unmanned Aircraft System (UAS) Traffic Management (UTM) project is conducting research to enable civilian low-altitude airspace and UAS operations. A goal of this project is to develop probabilistic methods to quantify risk during failures and off nominal flight conditions. An important part of this effort is the reliable prediction of feasible trajectories during off-nominal events such as control failure, atmospheric upsets, or navigation anomalies that can cause large deviations from the intended flight path or extreme vehicle upsets beyond the normal flight envelope. Few examples of high-fidelity modeling and prediction of off-nominal behavior for small UAS (sUAS) vehicles exist, and modeling requirements for accurately predicting flight dynamics for out-of-envelope or failure conditions are essentially undefined. In addition, the broad range of sUAS aircraft configurations already being fielded presents a significant modeling challenge, as these vehicles are often very different from one another and are likely to possess dramatically different flight dynamics and resultant trajectories and may require different modeling approaches to capture off-nominal behavior. NASA has undertaken an extensive research effort to define sUAS flight dynamics modeling requirements and develop preliminary high fidelity six degree-of-freedom (6-DOF) simulations capable of more closely predicting off-nominal flight dynamics and trajectories. This research has included a literature review of existing sUAS modeling and simulation work as well as development of experimental testing methods to measure and model key components of propulsion, airframe and control characteristics. The ultimate objective of these efforts is to develop tools to support UTM risk analyses and for the real-time prediction of off-nominal trajectories for use in the UTM Risk Assessment Framework (URAF). This paper focuses on modeling and simulation efforts for a generic quad-rotor configuration typical of many commercial vehicles in use today. An overview of relevant off-nominal multi-rotor behaviors will be presented to define modeling goals and to identify the prediction capability lacking in simplified models of multi-rotor performance. A description of recent NASA wind tunnel testing of multi-rotor propulsion and airframe components will be presented illustrating important experimental and data acquisition methods, and a description of preliminary propulsion and airframe models will be presented. Lastly, examples of predicted off-nominal flight dynamics and trajectories from the simulation will be presented.

Optimal Propellant Maneuver Flight Demonstrations on ISS

NASA Technical Reports Server (NTRS)

Bhatt, Sagar; Bedrossian, Nazareth; Longacre, Kenneth; Nguyen, Louis

2013-01-01

In this paper, first ever flight demonstrations of Optimal Propellant Maneuver (OPM), a method of propulsive rotational state transition for spacecraft controlled using thrusters, is presented for the International Space Station (ISS). On August 1, 2012, two ISS reorientations of about 180deg each were performed using OPMs. These maneuvers were in preparation for the same-day launch and rendezvous of a Progress vehicle, also a first for ISS visiting vehicles. The first maneuver used 9.7 kg of propellant, whereas the second used 10.2 kg. Identical maneuvers performed without using OPMs would have used approximately 151.1kg and 150.9kg respectively. The OPM method is to use a pre-planned attitude command trajectory to accomplish a rotational state transition. The trajectory is designed to take advantage of the complete nonlinear system dynamics. The trajectory choice directly influences the cost of the maneuver, in this case, propellant. For example, while an eigenaxis maneuver is kinematically the shortest path between two orientations, following that path requires overcoming the nonlinear system dynamics, thereby increasing the cost of the maneuver. The eigenaxis path is used for ISS maneuvers using thrusters. By considering a longer angular path, the path dependence of the system dynamics can be exploited to reduce the cost. The benefits of OPM for the ISS include not only reduced lifetime propellant use, but also reduced loads, erosion, and contamination from thrusters due to fewer firings. Another advantage of the OPM is that it does not require ISS flight software modifications since it is a set of commands tailored to the specific attitude control architecture. The OPM takes advantage of the existing ISS control system architecture for propulsive rotation called USTO control mode1. USTO was originally developed to provide ISS Orbiter stack attitude control capability for a contingency tile-repair scenario, where the Orbiter is maneuvered using its robotic manipulator relative to the ISS. Since 2005 USTO has been used for nominal ISS operations.

A teleonomic model describing performance (body, milk and intake) during growth and over repeated reproductive cycles throughout the lifespan of dairy cattle. 1. Trajectories of life function priorities and genetic scaling.

PubMed

Martin, O; Sauvant, D

2010-12-01

The prediction of the control of nutrient partitioning, particularly energy, is a major issue in modelling dairy cattle performance. The proportions of energy channelled to physiological functions (growth, maintenance, gestation and lactation) change as the animal ages and reproduces, and according to its genotype and nutritional environment. This is the first of two papers describing a teleonomic model of individual performance during growth and over repeated reproductive cycles throughout the lifespan of dairy cattle. The conceptual framework is based on the coupling of a regulating sub-model providing teleonomic drives to govern the work of an operating sub-model scaled with genetic parameters. The regulating sub-model describes the dynamic partitioning of a mammal female's priority between life functions targeted to growth (G), ageing (A), balance of body reserves (R) and nutrient supply of the unborn (U), newborn (N) and suckling (S) calf. The so-called GARUNS dynamic pattern defines a trajectory of relative priorities, goal directed towards the survival of the individual for the continuation of the specie. The operating sub-model describes changes in body weight (BW) and composition, foetal growth, milk yield and composition and food intake in dairy cows throughout their lifespan, that is, during growth, over successive reproductive cycles and through ageing. This dynamic pattern of performance defines a reference trajectory of a cow under normal husbandry conditions and feed regimen. Genetic parameters are incorporated in the model to scale individual performance and simulate differences within and between breeds. The model was calibrated for dairy cows with literature data. The model was evaluated by comparison with simulations of previously published empirical equations of BW, body condition score, milk yield and composition and feed intake. This evaluation showed that the model adequately simulates these production variables throughout the lifespan, and across a range of dairy cattle genotypes.

BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data.

PubMed

Hospital, Adam; Andrio, Pau; Cugnasco, Cesare; Codo, Laia; Becerra, Yolanda; Dans, Pablo D; Battistini, Federica; Torres, Jordi; Goñi, Ramón; Orozco, Modesto; Gelpí, Josep Ll

2016-01-04

Molecular dynamics simulation (MD) is, just behind genomics, the bioinformatics tool that generates the largest amounts of data, and that is using the largest amount of CPU time in supercomputing centres. MD trajectories are obtained after months of calculations, analysed in situ, and in practice forgotten. Several projects to generate stable trajectory databases have been developed for proteins, but no equivalence exists in the nucleic acids world. We present here a novel database system to store MD trajectories and analyses of nucleic acids. The initial data set available consists mainly of the benchmark of the new molecular dynamics force-field, parmBSC1. It contains 156 simulations, with over 120 μs of total simulation time. A deposition protocol is available to accept the submission of new trajectory data. The database is based on the combination of two NoSQL engines, Cassandra for storing trajectories and MongoDB to store analysis results and simulation metadata. The analyses available include backbone geometries, helical analysis, NMR observables and a variety of mechanical analyses. Individual trajectories and combined meta-trajectories can be downloaded from the portal. The system is accessible through http://mmb.irbbarcelona.org/BIGNASim/. Supplementary Material is also available on-line at http://mmb.irbbarcelona.org/BIGNASim/SuppMaterial/. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Significance of specific force models in two applications: Solar sails to sun-earth L4/L5 and grail data analysis suggesting lava tubes and buried craters on the moon

NASA Astrophysics Data System (ADS)

Sood, Rohan

In the trajectory design process, gravitational interaction between the bodies of interest plays a key role in developing the over-arching force model. However, non-gravitational forces, such as solar radiation pressure (SRP), can significantly influence the motion of a spacecraft. Incorporating SRP within the dynamical model can assist in estimating the trajectory of a spacecraft with greater precision, in particular, for a spacecraft with a large area-to-mass ratio, i.e., solar sails. Subsequently, in the trajectory design process, solar radiation pressure can be leveraged to maneuver the sail-based spacecraft. First, to construct low energy transfers, the invariant manifolds are explored that form an important tool in the computation and design of complex trajectories. The focus is the investigation of trajectory design options, incorporating solar sail dynamics, from the Earth parking orbit to the vicinity of triangular Lagrange points. Thereafter, an optimization scheme assisted in investigating the ?V requirement to depart from the Earth parking orbit. Harnessing the solar radiation pressure, the spacecraft is delivered to the vicinity of the displaced Lagrange point and maintains a trajectory close to the artificial libration point with the help of the solar sail. However, these trajectories are converged in a model formulated as a three-body problem with additional acceleration from solar radiation pressure. Thus, the trajectories are transitioned to higher fidelity ephemeris model to account for additional perturbing accelerations that may dominate the sail-craft dynamics and improve upon the trajectory design process. Alternatively, precise knowledge of the motion of a spacecraft about a central body and the contribution of the SRP can assist in deriving a highly accurate gravity field model. The high resolution gravity data can potentially assist in exploring the surface and subsurface properties of a particular body. With the goal of expanding human presence beyond Earth, sub-surface empty lava tubes on other worlds form ideal candidates for creating a permanent habitation environment safe from cosmic radiation, micrometeorite impacts and temperature extremes. In addition, gravitational analysis has also revealed large buried craters under thick piles of mare basalt, shedding light on Moon's dynamic and hostile past. In this work, gravity mapping observations from NASA's Gravity Recovery and Interior Laboratory (GRAIL) are employed to detect the presence of potential empty lava tubes and large impact craters buried beneath the lunar maria.

Generalized correlation integral vectors: A distance concept for chaotic dynamical systems

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

Haario, Heikki, E-mail: heikki.haario@lut.fi; Kalachev, Leonid, E-mail: KalachevL@mso.umt.edu; Hakkarainen, Janne

2015-06-15

Several concepts of fractal dimension have been developed to characterise properties of attractors of chaotic dynamical systems. Numerical approximations of them must be calculated by finite samples of simulated trajectories. In principle, the quantities should not depend on the choice of the trajectory, as long as it provides properly distributed samples of the underlying attractor. In practice, however, the trajectories are sensitive with respect to varying initial values, small changes of the model parameters, to the choice of a solver, numeric tolerances, etc. The purpose of this paper is to present a statistically sound approach to quantify this variability. Wemore » modify the concept of correlation integral to produce a vector that summarises the variability at all selected scales. The distribution of this stochastic vector can be estimated, and it provides a statistical distance concept between trajectories. Here, we demonstrate the use of the distance for the purpose of estimating model parameters of a chaotic dynamic model. The methodology is illustrated using computational examples for the Lorenz 63 and Lorenz 95 systems, together with a framework for Markov chain Monte Carlo sampling to produce posterior distributions of model parameters.« less

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

DOE PAGES

Xu, Xuefei; Zheng, Jingjing; Yang, Ke R.; ...

2014-10-27

We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The calculations are based on full-dimensional anchor-points reactive potential surfaces and state couplings fit to electronic structure calculations including dynamical correlation with an augmented correlation-consistent polarized valence double-ζ basis set. The calculations successfully reproduce the experimentally observed bimodal character of the total kinetic energy release spectra and confirm the interpretation of the most recent experiments that the photodissociation process is dominated by tunneling. Analysis of the trajectories uncovers an unexpected dissociation pathway for one quantum excitation of the O–H stretching mode of the S 1more » state, namely, tunneling in a coherent mixture of states starting in a smaller R OH (~0.9–1.0 Å) region than has previously been invoked. The simulations also show that most trajectories do not pass close to the S 1–S 2 conical intersection (they have a minimum gap greater than 0.6 eV), they provide statistics on the out-of-plane angles at the locations of the minimum energy adiabatic gap, and they reveal information about which vibrational modes are most highly activated in the products.« less

Querying databases of trajectories of differential equations 2: Index functions

NASA Technical Reports Server (NTRS)

Grossman, Robert

1991-01-01

Suppose that a large number of parameterized trajectories (gamma) of a dynamical system evolving in R sup N are stored in a database. Let eta is contained R sup N denote a parameterized path in Euclidean space, and let parallel to center dot parallel to denote a norm on the space of paths. A data structures and indices for trajectories are defined and algorithms are given to answer queries of the following forms: Query 1. Given a path eta, determine whether eta occurs as a subtrajectory of any trajectory gamma from the database. If so, return the trajectory; otherwise, return null. Query 2. Given a path eta, return the trajectory gamma from the database which minimizes the norm parallel to eta - gamma parallel.

Dynamics of essential collective motions in proteins: Theory

NASA Astrophysics Data System (ADS)

Stepanova, Maria

2007-11-01

A general theoretical background is introduced for characterization of conformational motions in protein molecules, and for building reduced coarse-grained models of proteins, based on the statistical analysis of their phase trajectories. Using the projection operator technique, a system of coupled generalized Langevin equations is derived for essential collective coordinates, which are generated by principal component analysis of molecular dynamic trajectories. The number of essential degrees of freedom is not limited in the theory. An explicit analytic relation is established between the generalized Langevin equation for essential collective coordinates and that for the all-atom phase trajectory projected onto the subspace of essential collective degrees of freedom. The theory introduced is applied to identify correlated dynamic domains in a macromolecule and to construct coarse-grained models representing the conformational motions in a protein through a few interacting domains embedded in a dissipative medium. A rigorous theoretical background is provided for identification of dynamic correlated domains in a macromolecule. Examples of domain identification in protein G are given and employed to interpret NMR experiments. Challenges and potential outcomes of the theory are discussed.

Principal component analysis for protein folding dynamics.

PubMed

Maisuradze, Gia G; Liwo, Adam; Scheraga, Harold A

2009-01-09

Protein folding is considered here by studying the dynamics of the folding of the triple beta-strand WW domain from the Formin-binding protein 28. Starting from the unfolded state and ending either in the native or nonnative conformational states, trajectories are generated with the coarse-grained united residue (UNRES) force field. The effectiveness of principal components analysis (PCA), an already established mathematical technique for finding global, correlated motions in atomic simulations of proteins, is evaluated here for coarse-grained trajectories. The problems related to PCA and their solutions are discussed. The folding and nonfolding of proteins are examined with free-energy landscapes. Detailed analyses of many folding and nonfolding trajectories at different temperatures show that PCA is very efficient for characterizing the general folding and nonfolding features of proteins. It is shown that the first principal component captures and describes in detail the dynamics of a system. Anomalous diffusion in the folding/nonfolding dynamics is examined by the mean-square displacement (MSD) and the fractional diffusion and fractional kinetic equations. The collisionless (or ballistic) behavior of a polypeptide undergoing Brownian motion along the first few principal components is accounted for.

Probing the dynamics of restriction endonuclease NgoMIV-DNA interaction by single-molecule FRET.

PubMed

Tutkus, Marijonas; Sasnauskas, Giedrius; Rutkauskas, Danielis

2017-12-01

Many type II restriction endonucleases require two copies of their recognition sequence for optimal activity. Concomitant binding of two DNA sites by such an enzyme produces a DNA loop. Here we exploit single-molecule Förster resonance energy transfer (smFRET) of surface-immobilized DNA fragments to study the dynamics of DNA looping induced by tetrameric endonuclease NgoMIV. We have employed a DNA fragment with two NgoMIV recognition sites and a FRET dye pair such that upon protein-induced DNA looping the dyes are brought to close proximity resulting in a FRET signal. The dynamics of DNA-NgoMIV interactions proved to be heterogeneous, with individual smFRET trajectories exhibiting broadly different average looped state durations. Distinct types of the dynamics were attributed to different types of DNA-protein complexes, mediated either by one NgoMIV tetramer simultaneously bound to two specific sites ("slow" trajectories) or by semi-specific interactions of two DNA-bound NgoMIV tetramers ("fast" trajectories), as well as to conformational heterogeneity of individual NgoMIV molecules. © 2017 Wiley Periodicals, Inc.

Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation

PubMed Central

Moritsugu, Kei; Koike, Ryotaro; Yamada, Kouki; Kato, Hiroaki; Kidera, Akinori

2015-01-01

Molecular dynamics (MD) simulations of proteins provide important information to understand their functional mechanisms, which are, however, likely to be hidden behind their complicated motions with a wide range of spatial and temporal scales. A straightforward and intuitive analysis of protein dynamics observed in MD simulation trajectories is therefore of growing significance with the large increase in both the simulation time and system size. In this study, we propose a novel description of protein motions based on the hierarchical clustering of fluctuations in the inter-atomic distances calculated from an MD trajectory, which constructs a single tree diagram, named a “Motion Tree”, to determine a set of rigid-domain pairs hierarchically along with associated inter-domain fluctuations. The method was first applied to the MD trajectory of substrate-free adenylate kinase to clarify the usefulness of the Motion Tree, which illustrated a clear-cut dynamics picture of the inter-domain motions involving the ATP/AMP lid and the core domain together with the associated amplitudes and correlations. The comparison of two Motion Trees calculated from MD simulations of ligand-free and -bound glutamine binding proteins clarified changes in inherent dynamics upon ligand binding appeared in both large domains and a small loop that stabilized ligand molecule. Another application to a huge protein, a multidrug ATP binding cassette (ABC) transporter, captured significant increases of fluctuations upon binding a drug molecule observed in both large scale inter-subunit motions and a motion localized at a transmembrane helix, which may be a trigger to the subsequent structural change from inward-open to outward-open states to transport the drug molecule. These applications demonstrated the capabilities of Motion Trees to provide an at-a-glance view of various sizes of functional motions inherent in the complicated MD trajectory. PMID:26148295

First-principles simulations of heat transport

NASA Astrophysics Data System (ADS)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

2017-11-01

Advances in understanding heat transport in solids were recently reported by both experiment and theory. However an efficient and predictive quantum simulation framework to investigate thermal properties of solids, with the same complexity as classical simulations, has not yet been developed. Here we present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at close to equilibrium conditions, which only requires calculations of first-principles trajectories and atomic forces, thus avoiding direct computation of heat currents and energy densities. In addition the method requires much shorter sequential simulation times than ordinary molecular dynamics techniques, making it applicable within density functional theory. We discuss results for a representative oxide, MgO, at different temperatures and for ordered and nanostructured morphologies, showing the performance of the method in different conditions.

Two-Stage Path Planning Approach for Designing Multiple Spacecraft Reconfiguration Maneuvers

NASA Technical Reports Server (NTRS)

Aoude, Georges S.; How, Jonathan P.; Garcia, Ian M.

2007-01-01

The paper presents a two-stage approach for designing optimal reconfiguration maneuvers for multiple spacecraft. These maneuvers involve well-coordinated and highly-coupled motions of the entire fleet of spacecraft while satisfying an arbitrary number of constraints. This problem is particularly difficult because of the nonlinearity of the attitude dynamics, the non-convexity of some of the constraints, and the coupling between the positions and attitudes of all spacecraft. As a result, the trajectory design must be solved as a single 6N DOF problem instead of N separate 6 DOF problems. The first stage of the solution approach quickly provides a feasible initial solution by solving a simplified version without differential constraints using a bi-directional Rapidly-exploring Random Tree (RRT) planner. A transition algorithm then augments this guess with feasible dynamics that are propagated from the beginning to the end of the trajectory. The resulting output is a feasible initial guess to the complete optimal control problem that is discretized in the second stage using a Gauss pseudospectral method (GPM) and solved using an off-the-shelf nonlinear solver. This paper also places emphasis on the importance of the initialization step in pseudospectral methods in order to decrease their computation times and enable the solution of a more complex class of problems. Several examples are presented and discussed.

State reference design and saturated control of doubly-fed induction generators under voltage dips

NASA Astrophysics Data System (ADS)

Tilli, Andrea; Conficoni, Christian; Hashemi, Ahmad

2017-04-01

In this paper, the stator/rotor currents control problem of doubly-fed induction generator under faulty line voltage is carried out. Common grid faults cause a steep decline in the line voltage profile, commonly denoted as voltage dip. This point is critical for such kind of machines, having their stator windings directly connected to the grid. In this respect, solid methodological nonlinear control theory arguments are exploited and applied to design a novel controller, whose main goal is to improve the system behaviour during voltage dips, endowing it with low voltage ride through capability, a fundamental feature required by modern Grid Codes. The proposed solution exploits both feedforward and feedback actions. The feedforward part relies on suitable reference trajectories for the system internal dynamics, which are designed to prevent large oscillations in the rotor currents and command voltages, excited by line perturbations. The feedback part uses state measurements and is designed according to Linear Matrix Inequalities (LMI) based saturated control techniques to further reduce oscillations, while explicitly accounting for the system constraints. Numerical simulations verify the benefits of the internal dynamics trajectory planning, and the saturated state feedback action, in crucially improving the Doubly-Fed Induction Machine response under severe grid faults.

Control and trajectory design of a highly flexible air vehicle with a distributed sensing architecture

NASA Astrophysics Data System (ADS)

Pachikara, Abraham James

Next generational aircraft are becoming very flexible due to efforts to reduce weight and increase aerodynamic efficiency. As a result, flight control systems and trajectories that were designed with traditional rigid body assumptions may no longer become valid. When an aircraft becomes more flexible, the shape of the aircraft can deform significantly due to the aeroservoelastic dynamics. No longer are few sensors located at the CG and elsewhere will be enough to maximize performance. Instead, a full suite of sensors will be needed all throughout the aircraft to accurately measure the complete aerodynamic distribution and dynamics. First, a parametric study will be conducted to understand how flexibility impacts both the open-loop and closed-loop dynamics of a generic micro air vehicle (MAV). Once the impact of flexibility on the MAV's aeroservoelastic dynamics is well understood, an aeroservoelastic flight controller will be designed that leverages a "Fly-By-Feel" sensor architecture. A sensor architecture will be developed that uses several sensors to estimate the MAV's full aerodynamic and inertial distribution along with inertial sensors at the CG. A modal filtering approach will be used for the relevant sensor management and to extract useful modal characteristics from the sensor data. Once that is done, a controller will be designed for maneuver tracking. Once a flight controller has been designed, a set of representative motion primitives for the MAV can be developed that model how the aircraft moves for trajectory generation. Then trajectories can be developed for the flexible vehicle. Analysis will then be conducted to understand how flexibility impacts the creation of trajectories and MAV performance metrics.

Interactive Web-based Visualization of Atomic Position-time Series Data

NASA Astrophysics Data System (ADS)

Thapa, S.; Karki, B. B.

2017-12-01

Extracting and interpreting the information contained in large sets of time-varying three dimensional positional data for the constituent atoms of simulated material is a challenging task. We have recently implemented a web-based visualization system to analyze the position-time series data extracted from the local or remote hosts. It involves a pre-processing step for data reduction, which involves skipping uninteresting parts of the data uniformly (at full atomic configuration level) or non-uniformly (at atomic species level or individual atom level). Atomic configuration snapshot is rendered using the ball-stick representation and can be animated by rendering successive configurations. The entire atomic dynamics can be captured as the trajectories by rendering the atomic positions at all time steps together as points. The trajectories can be manipulated at both species and atomic levels so that we can focus on one or more trajectories of interest, and can be also superimposed with the instantaneous atomic structure. The implementation was done using WebGL and Three.js for graphical rendering, HTML5 and Javascript for GUI, and Elasticsearch and JSON for data storage and retrieval within the Grails Framework. We have applied our visualization system to the simulation datatsets for proton-bearing forsterite (Mg2SiO4) - an abundant mineral of Earths upper mantle. Visualization reveals that protons (hydrogen ions) incorporated as interstitials are much more mobile than protons substituting the host Mg and Si cation sites. The proton diffusion appears to be anisotropic with high mobility along the x-direction, showing limited discrete jumps in other two directions.

Thermal boundaries analysis program document

NASA Technical Reports Server (NTRS)

Evans, M. E.

1975-01-01

The digital program TBAP has been developed to provide thermal boundaries in the DD/M-relative velocity (D-V), dynamic pressure-relative velocity (q-V), and altitude-relative velocity (h-V) planes. These thermal boundaries are used to design and/or analyze shuttle orbiter entry trajectories. The TBAP has been used extensively in supporting the Flight Performance Branch of NASA in evaluating candidate trajectories for the thermal protection system design trajectory.

Automated edge finishing using an active XY table

DOEpatents

Loucks, Clifford S.; Starr, Gregory P.

1993-01-01

The disclosure is directed to an apparatus and method for automated edge finishing using hybrid position/force control of an XY table. The disclosure is particularly directed to learning the trajectory of the edge of a workpiece by "guarded moves". Machining is done by controllably moving the XY table, with the workpiece mounted thereon, along the learned trajectory with feedback from a force sensor. Other similar workpieces can be mounted, without a fixture on the XY table, located and the learned trajectory adjusted

LDSD POST2 Simulation and SFDT-1 Pre-Flight Launch Operations Analyses

NASA Technical Reports Server (NTRS)

Bowes, Angela L.; Davis, Jody L.; Dutta, Soumyo; Striepe, Scott A.; Ivanov, Mark C.; Powell, Richard W.; White, Joseph

2015-01-01

The Low-Density Supersonic Decelerator (LDSD) Project's first Supersonic Flight Dynamics Test (SFDT-1) occurred June 28, 2014. Program to Optimize Simulated Trajectories II (POST2) was utilized to develop trajectory simulations characterizing all SFDT-1 flight phases from drop to splashdown. These POST2 simulations were used to validate the targeting parameters developed for SFDT- 1, predict performance and understand the sensitivity of the vehicle and nominal mission designs, and to support flight test operations with trajectory performance and splashdown location predictions for vehicle recovery. This paper provides an overview of the POST2 simulations developed for LDSD and presents the POST2 simulation flight dynamics support during the SFDT-1 launch, operations, and recovery.

Differences in gaze anticipation for locomotion with and without vision

PubMed Central

Authié, Colas N.; Hilt, Pauline M.; N'Guyen, Steve; Berthoz, Alain; Bennequin, Daniel

2015-01-01

Previous experimental studies have shown a spontaneous anticipation of locomotor trajectory by the head and gaze direction during human locomotion. This anticipatory behavior could serve several functions: an optimal selection of visual information, for instance through landmarks and optic flow, as well as trajectory planning and motor control. This would imply that anticipation remains in darkness but with different characteristics. We asked 10 participants to walk along two predefined complex trajectories (limaçon and figure eight) without any cue on the trajectory to follow. Two visual conditions were used: (i) in light and (ii) in complete darkness with eyes open. The whole body kinematics were recorded by motion capture, along with the participant's right eye movements. We showed that in darkness and in light, horizontal gaze anticipates the orientation of the head which itself anticipates the trajectory direction. However, the horizontal angular anticipation decreases by a half in darkness for both gaze and head. In both visual conditions we observed an eye nystagmus with similar properties (frequency and amplitude). The main difference comes from the fact that in light, there is a shift of the orientations of the eye nystagmus and the head in the direction of the trajectory. These results suggest that a fundamental function of gaze is to represent self motion, stabilize the perception of space during locomotion, and to simulate the future trajectory, regardless of the vision condition. PMID:26106313

Characterization of Dynamical Phase Transitions in Quantum Jump Trajectories Beyond the Properties of the Stationary State

NASA Astrophysics Data System (ADS)

Lesanovsky, Igor; van Horssen, Merlijn; Guţă, Mădălin; Garrahan, Juan P.

2013-04-01

We describe how to characterize dynamical phase transitions in open quantum systems from a purely dynamical perspective, namely, through the statistical behavior of quantum jump trajectories. This approach goes beyond considering only properties of the steady state. While in small quantum systems dynamical transitions can only occur trivially at limiting values of the controlling parameters, in many-body systems they arise as collective phenomena and within this perspective they are reminiscent of thermodynamic phase transitions. We illustrate this in open models of increasing complexity: a three-level system, the micromaser, and a dissipative version of the quantum Ising model. In these examples dynamical transitions are accompanied by clear changes in static behavior. This is however not always the case, and, in general, dynamical phases need to be uncovered by observables which are strictly dynamical, e.g., dynamical counting fields. We demonstrate this via the example of a class of models of dissipative quantum glasses, whose dynamics can vary widely despite having identical (and trivial) stationary states.

Characterization of dynamical phase transitions in quantum jump trajectories beyond the properties of the stationary state.

PubMed

Lesanovsky, Igor; van Horssen, Merlijn; Guţă, Mădălin; Garrahan, Juan P

2013-04-12

We describe how to characterize dynamical phase transitions in open quantum systems from a purely dynamical perspective, namely, through the statistical behavior of quantum jump trajectories. This approach goes beyond considering only properties of the steady state. While in small quantum systems dynamical transitions can only occur trivially at limiting values of the controlling parameters, in many-body systems they arise as collective phenomena and within this perspective they are reminiscent of thermodynamic phase transitions. We illustrate this in open models of increasing complexity: a three-level system, the micromaser, and a dissipative version of the quantum Ising model. In these examples dynamical transitions are accompanied by clear changes in static behavior. This is however not always the case, and, in general, dynamical phases need to be uncovered by observables which are strictly dynamical, e.g., dynamical counting fields. We demonstrate this via the example of a class of models of dissipative quantum glasses, whose dynamics can vary widely despite having identical (and trivial) stationary states.

Experiments in cooperative manipulation: A system perspective

NASA Technical Reports Server (NTRS)

Schneider, Stanley A.; Cannon, Robert H., Jr.

1989-01-01

In addition to cooperative dynamic control, the system incorporates real time vision feedback, a novel programming technique, and a graphical high level user interface. By focusing on the vertical integration problem, not only these subsystems are examined, but also their interfaces and interactions. The control system implements a multi-level hierarchical structure; the techniques developed for operator input, strategic command, and cooperative dynamic control are presented. At the highest level, a mouse-based graphical user interface allows an operator to direct the activities of the system. Strategic command is provided by a table-driven finite state machine; this methodology provides a powerful yet flexible technique for managing the concurrent system interactions. The dynamic controller implements object impedance control; an extension of Nevill Hogan's impedance control concept to cooperative arm manipulation of a single object. Experimental results are presented, showing the system locating and identifying a moving object catching it, and performing a simple cooperative assembly. Results from dynamic control experiments are also presented, showing the controller's excellent dynamic trajectory tracking performance, while also permitting control of environmental contact force.

Molecular Dynamics Simulations of Ion Transport and Mechanisms in Polymer Nanocomposites

NASA Astrophysics Data System (ADS)

Mogurampelly, Santosh; Ganesan, Venkat

2015-03-01

Using all atom molecular dynamics and trajectory-extending kinetic Monte Carlo simulations, we study the influence of Al2O3 nanoparticles on the transport properties of Li+ ions in polymer electrolytes consisting of polyethylene oxide (PEO) melt solvated with LiBF4 salt. We observe that the nanoparticles have a strong influence on polymer segmental dynamics which in turn correlates with the mobility of Li+ ions. Explicitly, polymer segmental relaxation times and Li+ ion residence times around polymer were found to increase with the addition of nanoparticles. We also observe that increasing short range repulsive interactions between nanoparticles and polymer membrane leads to increasing polymer dynamics and ion mobility. Overall, our simulation results suggest that nanoparticle induced changes in conformational and dynamic properties of the polymer influences the ion mobilities in polymer electrolytes and suggests possible directions for using such findings to improve the polymer matrix conductivity. The authors acknowledge the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing computing resources that have contributed to the research.

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.

PubMed

Szabó, István; Czakó, Gábor

2017-11-30

We describe a novel theoretical approach to the bimolecular nucleophilic substitution (S N 2) reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a few tens of thousands high-level ab initio energy points. These PESs allow computing millions of quasi-classical trajectories thereby providing unprecedented statistical accuracy for S N 2 reactions, as well as performing high-dimensional quantum dynamics computations. We developed full-dimensional ab initio PESs for the F - + CH 3 Y [Y = F, Cl, I] systems, which describe the direct and indirect, complex-forming Walden-inversion, the frontside attack, and the new double-inversion pathways as well as the proton-transfer channels. Reaction dynamics simulations on the new PESs revealed (a) a novel double-inversion S N 2 mechanism, (b) frontside complex formation, (c) the dynamics of proton transfer, (d) vibrational and rotational mode specificity, (e) mode-specific product vibrational distributions, (f) agreement between classical and quantum dynamics, (g) good agreement with measured scattering angle and product internal energy distributions, and (h) significant leaving group effect in accord with experiments.

Chaos and unpredictability in evolution.

PubMed

Doebeli, Michael; Ispolatov, Iaroslav

2014-05-01

The possibility of complicated dynamic behavior driven by nonlinear feedbacks in dynamical systems has revolutionized science in the latter part of the last century. Yet despite examples of complicated frequency dynamics, the possibility of long-term evolutionary chaos is rarely considered. The concept of "survival of the fittest" is central to much evolutionary thinking and embodies a perspective of evolution as a directional optimization process exhibiting simple, predictable dynamics. This perspective is adequate for simple scenarios, when frequency-independent selection acts on scalar phenotypes. However, in most organisms many phenotypic properties combine in complicated ways to determine ecological interactions, and hence frequency-dependent selection. Therefore, it is natural to consider models for evolutionary dynamics generated by frequency-dependent selection acting simultaneously on many different phenotypes. Here we show that complicated, chaotic dynamics of long-term evolutionary trajectories in phenotype space is very common in a large class of such models when the dimension of phenotype space is large, and when there are selective interactions between the phenotypic components. Our results suggest that the perspective of evolution as a process with simple, predictable dynamics covers only a small fragment of long-term evolution. © 2014 The Author(s). Evolution © 2014 The Society for the Study of Evolution.

MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories

PubMed Central

2014-01-01

Background Molecular Dynamics (MD) simulations of protein complexes suffer from the lack of specific tools in the analysis step. Analyses of MD trajectories of protein complexes indeed generally rely on classical measures, such as the RMSD, RMSF and gyration radius, conceived and developed for single macromolecules. As a matter of fact, instead, researchers engaged in simulating the dynamics of a protein complex are mainly interested in characterizing the conservation/variation of its biological interface. Results On these bases, herein we propose a novel approach to the analysis of MD trajectories or other conformational ensembles of protein complexes, MDcons, which uses the conservation of inter-residue contacts at the interface as a measure of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility, we used this novel approach to study two protein-protein complexes with interfaces of comparable size and both dominated by hydrophilic interactions, but having binding affinities at the extremes of the experimental range. MDcons is demonstrated to be extremely useful to analyse the MD trajectories of the investigated complexes, adding important insight into the dynamic behavior of their biological interface. Conclusions MDcons specifically allows the user to highlight and characterize the dynamics of the interface in protein complexes and can thus be used as a complementary tool for the analysis of MD simulations of both experimental and predicted structures of protein complexes. PMID:25077693

MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories.

PubMed

Abdel-Azeim, Safwat; Chermak, Edrisse; Vangone, Anna; Oliva, Romina; Cavallo, Luigi

2014-01-01

Molecular Dynamics (MD) simulations of protein complexes suffer from the lack of specific tools in the analysis step. Analyses of MD trajectories of protein complexes indeed generally rely on classical measures, such as the RMSD, RMSF and gyration radius, conceived and developed for single macromolecules. As a matter of fact, instead, researchers engaged in simulating the dynamics of a protein complex are mainly interested in characterizing the conservation/variation of its biological interface. On these bases, herein we propose a novel approach to the analysis of MD trajectories or other conformational ensembles of protein complexes, MDcons, which uses the conservation of inter-residue contacts at the interface as a measure of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility, we used this novel approach to study two protein-protein complexes with interfaces of comparable size and both dominated by hydrophilic interactions, but having binding affinities at the extremes of the experimental range. MDcons is demonstrated to be extremely useful to analyse the MD trajectories of the investigated complexes, adding important insight into the dynamic behavior of their biological interface. MDcons specifically allows the user to highlight and characterize the dynamics of the interface in protein complexes and can thus be used as a complementary tool for the analysis of MD simulations of both experimental and predicted structures of protein complexes.

Reduced short term adaptation to robot generated dynamic environment in children affected by Cerebral Palsy.

PubMed

Masia, Lorenzo; Frascarelli, Flaminia; Morasso, Pietro; Di Rosa, Giuseppe; Petrarca, Maurizio; Castelli, Enrico; Cappa, Paolo

2011-05-21

It is known that healthy adults can quickly adapt to a novel dynamic environment, generated by a robotic manipulandum as a structured disturbing force field. We suggest that it may be of clinical interest to evaluate to which extent this kind of motor learning capability is impaired in children affected by cerebal palsy. We adapted the protocol already used with adults, which employs a velocity dependant viscous field, and compared the performance of a group of subjects affected by Cerebral Palsy (CP group, 7 subjects) with a Control group of unimpaired age-matched children. The protocol included a familiarization phase (FA), during which no force was applied, a force field adaptation phase (CF), and a wash-out phase (WO) in which the field was removed. During the CF phase the field was shut down in a number of randomly selected "catch" trials, which were used in order to evaluate the "learning index" for each single subject and the two groups. Lateral deviation, speed and acceleration peaks and average speed were evaluated for each trajectory; a directional analysis was performed in order to inspect the role of the limb's inertial anisotropy in the different experimental phases. During the FA phase the movements of the CP subjects were more curved, displaying greater and variable directional error; over the course of the CF phase both groups showed a decreasing trend in the lateral error and an after-effect at the beginning of the wash-out, but the CP group had a non significant adaptation rate and a lower learning index, suggesting that CP subjects have reduced ability to learn to compensate external force. Moreover, a directional analysis of trajectories confirms that the control group is able to better predict the force field by tuning the kinematic features of the movements along different directions in order to account for the inertial anisotropy of arm. Spatial abnormalities in children affected by cerebral palsy may be related not only to disturbance in motor control signals generating weakness and spasticity, but also to an inefficient control strategy which is not based on a robust knowledge of the dynamical features of their upper limb. This lack of information could be related to the congenital nature of the brain damage and may contribute to a better delineation of therapeutic intervention.

Center of mass trajectory and orientation to ankle and knee in sagittal plane is maintained with forward lean when backpack load changes during treadmill walking.

PubMed

Caron, Robert R; Wagenaar, Robert C; Lewis, Cara L; Saltzman, Elliot; Holt, Kenneth G

2013-01-04

Maintaining the normal shape and amplitude of the vertical trajectory of the center of mass (COM) during stance has been shown to maximize the efficiency of unloaded gait. Kinematic adaptations to load carriage, such as forward lean have yet to be understood in relation to COM movement. The purpose of this study is to better understand how load impacts the vertical COM(TSYS) trajectory and to clarify the impact of forward lean as it relates to the dynamics of sagittal plane COM(TSYS) movement during stance with changing load. 17 subjects walked on treadmill at a constant preferred walking velocity while nine different loads ranging from 12.5% to 40% bodyweight were systematically added and removed from a backpack. Kinematic data were collected using an Optotrak, three-dimensional motion analysis system and used to estimate position of the COM as well as segment and COM-to-joint vector orientation angles. The shape and amplitude of the COM vertical trajectory was maintained across all loaded conditions. The orientations of COM-to-ankle and -knee vectors were maintained in all loaded conditions except the heaviest load (40% BW). Results suggest that forward lean changed linearly with changes in load to maintain the COM-to-ankle and -knee vector orientations. COM vertical trajectory was maintained by a combination of invariants including lower-limb segment angles and a constant direction of toe-off impulse vector. The kinematic invariants found suggest a simplified control mechanism by which the system limits degrees of freedom and potentially minimizes torque about lower-extremity joints with added load. Copyright © 2012 Elsevier Ltd. All rights reserved.

Spatial coding of eye movements relative to perceived earth and head orientations during static roll tilt

NASA Technical Reports Server (NTRS)

Wood, S. J.; Paloski, W. H.; Reschke, M. F.

1998-01-01

This purpose of this study was to examine the spatial coding of eye movements during static roll tilt (up to +/-45 degrees) relative to perceived earth and head orientations. Binocular videographic recordings obtained in darkness from eight subjects allowed us to quantify the mean deviations in gaze trajectories along both horizontal and vertical coordinates relative to the true earth and head orientations. We found that both variability and curvature of gaze trajectories increased with roll tilt. The trajectories of eye movements made along the perceived earth-horizontal (PEH) were more accurate than movements along the perceived head-horizontal (PHH). The trajectories of both PEH and PHH saccades tended to deviate in the same direction as the head tilt. The deviations in gaze trajectories along the perceived earth-vertical (PEV) and perceived head-vertical (PHV) were both similar to the PHH orientation, except that saccades along the PEV deviated in the opposite direction relative to the head tilt. The magnitude of deviations along the PEV, PHH, and PHV corresponded to perceptual overestimations of roll tilt obtained from verbal reports. Both PEV gaze trajectories and perceptual estimates of tilt orientation were different following clockwise rather than counterclockwise tilt rotation; however, the PEH gaze trajectories were less affected by the direction of tilt rotation. Our results suggest that errors in gaze trajectories along PEV and perceived head orientations increase during roll tilt in a similar way to perceptual errors of tilt orientation. Although PEH and PEV gaze trajectories became nonorthogonal during roll tilt, we conclude that the spatial coding of eye movements during roll tilt is overall more accurate for the perceived earth reference frame than for the perceived head reference frame.

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.

To Pass or Not to Pass: Modeling the Movement and Affordance Dynamics of a Pick and Place Task

PubMed Central

Lamb, Maurice; Kallen, Rachel W.; Harrison, Steven J.; Di Bernardo, Mario; Minai, Ali; Richardson, Michael J.

2017-01-01

Humans commonly engage in tasks that require or are made more efficient by coordinating with other humans. In this paper we introduce a task dynamics approach for modeling multi-agent interaction and decision making in a pick and place task where an agent must move an object from one location to another and decide whether to act alone or with a partner. Our aims were to identify and model (1) the affordance related dynamics that define an actor's choice to move an object alone or to pass it to their co-actor and (2) the trajectory dynamics of an actor's hand movements when moving to grasp, relocate, or pass the object. Using a virtual reality pick and place task, we demonstrate that both the decision to pass or not pass an object and the movement trajectories of the participants can be characterized in terms of a behavioral dynamics model. Simulations suggest that the proposed behavioral dynamics model exhibits features observed in human participants including hysteresis in decision making, non-straight line trajectories, and non-constant velocity profiles. The proposed model highlights how the same low-dimensional behavioral dynamics can operate to constrain multiple (and often nested) levels of human activity and suggests that knowledge of what, when, where and how to move or act during pick and place behavior may be defined by these low dimensional task dynamics and, thus, can emerge spontaneously and in real-time with little a priori planning. PMID:28701975

Simulation-Based Analysis of Reentry Dynamics for the Sharp Atmospheric Entry Vehicle

NASA Technical Reports Server (NTRS)

Tillier, Clemens Emmanuel

1998-01-01

This thesis describes the analysis of the reentry dynamics of a high-performance lifting atmospheric entry vehicle through numerical simulation tools. The vehicle, named SHARP, is currently being developed by the Thermal Protection Materials and Systems branch of NASA Ames Research Center, Moffett Field, California. The goal of this project is to provide insight into trajectory tradeoffs and vehicle dynamics using simulation tools that are powerful, flexible, user-friendly and inexpensive. Implemented Using MATLAB and SIMULINK, these tools are developed with an eye towards further use in the conceptual design of the SHARP vehicle's trajectory and flight control systems. A trajectory simulator is used to quantify the entry capabilities of the vehicle subject to various operational constraints. Using an aerodynamic database computed by NASA and a model of the earth, the simulator generates the vehicle trajectory in three-dimensional space based on aerodynamic angle inputs. Requirements for entry along the SHARP aerothermal performance constraint are evaluated for different control strategies. Effect of vehicle mass on entry parameters is investigated, and the cross range capability of the vehicle is evaluated. Trajectory results are presented and interpreted. A six degree of freedom simulator builds on the trajectory simulator and provides attitude simulation for future entry controls development. A Newtonian aerodynamic model including control surfaces and a mass model are developed. A visualization tool for interpreting simulation results is described. Control surfaces are roughly sized. A simple controller is developed to fly the vehicle along its aerothermal performance constraint using aerodynamic flaps for control. This end-to-end demonstration proves the suitability of the 6-DOF simulator for future flight control system development. Finally, issues surrounding real-time simulation with hardware in the loop are discussed.

Bipolaron assisted Bloch-like oscillations in organic lattices

NASA Astrophysics Data System (ADS)

Ribeiro, Luiz Antonio; Ferreira da Cunha, Wiliam; Magela e Silva, Geraldo

2017-06-01

The transport of a dissociated bipolaron in organic one-dimensional lattices is theoretically investigated in the scope of a tight-binding model that includes electron-lattice interactions and an external electric field. Remarkably, the results point to a physical picture in which the dissociated bipolaron propagates as a combined state of two free-like electrons that coherently perform spatial Bloch oscillations (BO) above a critical field strength. It was also obtained that the BO's trajectory presents a net forward motion in the direction of the applied electric field. The impact of dynamical disorder in the formation of electronic BOs is determined.

Optimization of transfer trajectories to the Apophis asteroid for spacecraft with high and low thrust

NASA Astrophysics Data System (ADS)

Ivashkin, V. V.; Krylov, I. V.

2014-03-01

The problem of optimization of a spacecraft transfer to the Apophis asteroid is investigated. The scheme of transfer under analysis includes a geocentric stage of boosting the spacecraft with high thrust, a heliocentric stage of control by a low thrust engine, and a stage of deceleration with injection to an orbit of the asteroid's satellite. In doing this, the problem of optimal control is solved for cases of ideal and piecewise-constant low thrust, and the optimal magnitude and direction of spacecraft's hyperbolic velocity "at infinity" during departure from the Earth are determined. The spacecraft trajectories are found based on a specially developed comprehensive method of optimization. This method combines the method of dynamic programming at the first stage of analysis and the Pontryagin maximum principle at the concluding stage, together with the parameter continuation method. The estimates are obtained for the spacecraft's final mass and for the payload mass that can be delivered to the asteroid using the Soyuz-Fregat carrier launcher.

The Huygens Atmospheric Structure Instrument (HASI): Expected Results at Titan and Performance Verification in Terrestrial Atmosphere

NASA Technical Reports Server (NTRS)

Ferri, F.; Fulchignoni, M.; Colombatti, G.; Stoppato, P. F. Lion; Zarnecki, J. C.; Harri, A. M.; Schwingenschuh, K.; Hamelin, M.; Flamini, E.; Bianchini, G.;

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios.

PubMed

Lakshmanan, Sandhiya; Pratihar, Subha; Machado, Francisco B C; Hase, William L

2018-05-31

The reaction of 3 CH 2 with 3 O 2 is of fundamental importance in combustion, and the reaction is complex as a result of multiple extremely exothermic product channels. In the present study, direct dynamics simulations were performed to study the reaction on both the singlet and triplet potential energy surfaces (PESs). The simulations were performed at the UM06/6-311++G(d,p) level of theory. Trajectories were calculated at a temperature of 300 K, and all reactive trajectories proceeded through the carbonyl oxide Criegee intermediate, CH 2 OO, on both the singlet and triplet PESs. The triplet surface leads to only one product channel, H 2 CO + O( 3 P), while the singlet surface leads to eight product channels with their relative importance as CO + H 2 O > CO + OH + H ∼ H 2 CO + O( 1 D) > HCO + OH ∼ CO 2 + H 2 ∼ CO + H 2 + O( 1 D) > CO 2 + H + H > HCO + O( 1 D) + H. The reaction on the singlet PES is barrierless, consistent with experiment, and the total rate constant on the singlet surface is (0.93 ± 0.22) × 10 -12 cm 3 molecule -1 s -1 in comparison to the recommended experimental rate constant of 3.3 × 10 -12 cm 3 molecule -1 s -1 . The simulation product yields for the singlet PES are compared with experiment, and the most significant differences are for H, CO 2 , and H 2 O. The reaction on the triplet surface is also barrierless, inconsistent with experiment. A discussion is given of the need for future calculations to address (1) the barrier on the triplet PES for 3 CH 2 + 3 O 2 → 3 CH 2 OO, (2) the temperature dependence of the 3 CH 2 + 3 O 2 reaction rate constant and product branching ratios, and (3) the possible non-RRKM dynamics of the 1 CH 2 OO Criegee intermediate.

Stochastic Magnetization Dynamics In Patterned Nanostructures

NASA Astrophysics Data System (ADS)

Rowlands, Graham E.

This dissertation details the study of magnetization dynamics in nanoscale magnetic heterostructures. In particular, a spin polarized direct current may be used to drive a single layer's magnetization away from its equilibrium orientation onto strongly non-linear precessional trajectories that are highly susceptible to thermal fluctuations. Through magnetoresistance with an additional ferromagnetic layer in the structure, these oscillations generate microwave frequency voltage oscillations that can be read off electrically. I demonstrate a time-domain experimental method which enables the reconstruction of the statistical ensemble of trajectories taken by the magnetization in such a layer. This method provides greater insight into the dynamics than is attainable with frequency domain analysis. I subsequently demonstrate how an analytical method based on a Fokker-Planck description of the oscillator's effective energy coordinate may be used to reproduce these same ensemble distributions, thereby facilitating a direct comparison to experiment. Furthermore, this analytical approach may be extended to produce accurate predictions for the spectral properties of these oscillations. I present two additional studies of devices constructed to make use of this non-equilibrium spin-torque. The first device is a candidate memory element which provides a non-volatile replacement for current RAM technologies. Its magnetization is switched between two stable orientations by spin-polarized currents originating from a pair of orthogonally oriented magnetic layers. This polarizer configuration reduces the switching time to approximately 100ps from the nanoseconds required with use of a single in-plane polarizer. The second device is a spin torque oscillator employing two counter-precessing magnetic layers which produce voltage oscillations through their mutual magnetoresistance at the sum of the frequencies of the individual layers. This system exhibits a strong dependence on the strength of the Gilbert damping, and a full set of micromagnetic simulations is performed to map out the system's phase diagram in current-damping space.

Characterizing spatiotemporal information loss in sparse-sampling-based dynamic MRI for monitoring respiration-induced tumor motion in radiotherapy

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

Arai, Tatsuya J.; Nofiele, Joris; Yuan, Qing

Purpose: Sparse-sampling and reconstruction techniques represent an attractive strategy to achieve faster image acquisition speeds, while maintaining adequate spatial resolution and signal-to-noise ratio in rapid magnetic resonance imaging (MRI). The authors investigate the use of one such sequence, broad-use linear acquisition speed-up technique (k-t BLAST) in monitoring tumor motion for thoracic and abdominal radiotherapy and examine the potential trade-off between increased sparsification (to increase imaging speed) and the potential loss of “true” information due to greater reliance on a priori information. Methods: Lung tumor motion trajectories in the superior–inferior direction, previously recorded from ten lung cancer patients, were replayed usingmore » a motion phantom module driven by an MRI-compatible motion platform. Eppendorf test tubes filled with water which serve as fiducial markers were placed in the phantom. The modeled rigid and deformable motions were collected in a coronal image slice using balanced fast field echo in conjunction with k-t BLAST. Root mean square (RMS) error was used as a metric of spatial accuracy as measured trajectories were compared to input data. The loss of spatial information was characterized for progressively increasing acceleration factor from 1 to 16; the resultant sampling frequency was increased approximately from 2.5 to 19 Hz when the principal direction of the motion was set along frequency encoding direction. In addition to the phantom study, respiration-induced tumor motions were captured from two patients (kidney tumor and lung tumor) at 13 Hz over 49 s to demonstrate the impact of high speed motion monitoring over multiple breathing cycles. For each subject, the authors compared the tumor centroid trajectory as well as the deformable motion during free breathing. Results: In the rigid and deformable phantom studies, the RMS error of target tracking at the acquisition speed of 19 Hz was approximately 0.3–0.4 mm, which was smaller than the reconstructed pixel resolution of 0.67 mm. In the patient study, the dynamic 2D MRI enabled the monitoring of cycle-to-cycle respiratory variability present in the tumor position. It was seen that the range of centroid motion as well as the area covered due to target motion during each individual respiratory cycle was underestimated compared to the entire motion range observed over multiple breathing cycles. Conclusions: The authors’ initial results demonstrate that sparse-sampling- and reconstruction-based dynamic MRI can be used to achieve adequate image acquisition speeds without significant information loss for the task of radiotherapy guidance. Such monitoring can yield spatial and temporal information superior to conventional offline and online motion capture methods used in thoracic and abdominal radiotherapy.« less

Characterizing spatiotemporal information loss in sparse-sampling-based dynamic MRI for monitoring respiration-induced tumor motion in radiotherapy.

PubMed

Arai, Tatsuya J; Nofiele, Joris; Madhuranthakam, Ananth J; Yuan, Qing; Pedrosa, Ivan; Chopra, Rajiv; Sawant, Amit

2016-06-01

Sparse-sampling and reconstruction techniques represent an attractive strategy to achieve faster image acquisition speeds, while maintaining adequate spatial resolution and signal-to-noise ratio in rapid magnetic resonance imaging (MRI). The authors investigate the use of one such sequence, broad-use linear acquisition speed-up technique (k-t BLAST) in monitoring tumor motion for thoracic and abdominal radiotherapy and examine the potential trade-off between increased sparsification (to increase imaging speed) and the potential loss of "true" information due to greater reliance on a priori information. Lung tumor motion trajectories in the superior-inferior direction, previously recorded from ten lung cancer patients, were replayed using a motion phantom module driven by an MRI-compatible motion platform. Eppendorf test tubes filled with water which serve as fiducial markers were placed in the phantom. The modeled rigid and deformable motions were collected in a coronal image slice using balanced fast field echo in conjunction with k-t BLAST. Root mean square (RMS) error was used as a metric of spatial accuracy as measured trajectories were compared to input data. The loss of spatial information was characterized for progressively increasing acceleration factor from 1 to 16; the resultant sampling frequency was increased approximately from 2.5 to 19 Hz when the principal direction of the motion was set along frequency encoding direction. In addition to the phantom study, respiration-induced tumor motions were captured from two patients (kidney tumor and lung tumor) at 13 Hz over 49 s to demonstrate the impact of high speed motion monitoring over multiple breathing cycles. For each subject, the authors compared the tumor centroid trajectory as well as the deformable motion during free breathing. In the rigid and deformable phantom studies, the RMS error of target tracking at the acquisition speed of 19 Hz was approximately 0.3-0.4 mm, which was smaller than the reconstructed pixel resolution of 0.67 mm. In the patient study, the dynamic 2D MRI enabled the monitoring of cycle-to-cycle respiratory variability present in the tumor position. It was seen that the range of centroid motion as well as the area covered due to target motion during each individual respiratory cycle was underestimated compared to the entire motion range observed over multiple breathing cycles. The authors' initial results demonstrate that sparse-sampling- and reconstruction-based dynamic MRI can be used to achieve adequate image acquisition speeds without significant information loss for the task of radiotherapy guidance. Such monitoring can yield spatial and temporal information superior to conventional offline and online motion capture methods used in thoracic and abdominal radiotherapy.

Characterizing spatiotemporal information loss in sparse-sampling-based dynamic MRI for monitoring respiration-induced tumor motion in radiotherapy

PubMed Central

Arai, Tatsuya J.; Nofiele, Joris; Madhuranthakam, Ananth J.; Yuan, Qing; Pedrosa, Ivan; Chopra, Rajiv; Sawant, Amit

2016-01-01

Purpose: Sparse-sampling and reconstruction techniques represent an attractive strategy to achieve faster image acquisition speeds, while maintaining adequate spatial resolution and signal-to-noise ratio in rapid magnetic resonance imaging (MRI). The authors investigate the use of one such sequence, broad-use linear acquisition speed-up technique (k-t BLAST) in monitoring tumor motion for thoracic and abdominal radiotherapy and examine the potential trade-off between increased sparsification (to increase imaging speed) and the potential loss of “true” information due to greater reliance on a priori information. Methods: Lung tumor motion trajectories in the superior–inferior direction, previously recorded from ten lung cancer patients, were replayed using a motion phantom module driven by an MRI-compatible motion platform. Eppendorf test tubes filled with water which serve as fiducial markers were placed in the phantom. The modeled rigid and deformable motions were collected in a coronal image slice using balanced fast field echo in conjunction with k-t BLAST. Root mean square (RMS) error was used as a metric of spatial accuracy as measured trajectories were compared to input data. The loss of spatial information was characterized for progressively increasing acceleration factor from 1 to 16; the resultant sampling frequency was increased approximately from 2.5 to 19 Hz when the principal direction of the motion was set along frequency encoding direction. In addition to the phantom study, respiration-induced tumor motions were captured from two patients (kidney tumor and lung tumor) at 13 Hz over 49 s to demonstrate the impact of high speed motion monitoring over multiple breathing cycles. For each subject, the authors compared the tumor centroid trajectory as well as the deformable motion during free breathing. Results: In the rigid and deformable phantom studies, the RMS error of target tracking at the acquisition speed of 19 Hz was approximately 0.3–0.4 mm, which was smaller than the reconstructed pixel resolution of 0.67 mm. In the patient study, the dynamic 2D MRI enabled the monitoring of cycle-to-cycle respiratory variability present in the tumor position. It was seen that the range of centroid motion as well as the area covered due to target motion during each individual respiratory cycle was underestimated compared to the entire motion range observed over multiple breathing cycles. Conclusions: The authors’ initial results demonstrate that sparse-sampling- and reconstruction-based dynamic MRI can be used to achieve adequate image acquisition speeds without significant information loss for the task of radiotherapy guidance. Such monitoring can yield spatial and temporal information superior to conventional offline and online motion capture methods used in thoracic and abdominal radiotherapy. PMID:27277029

Mathematical and Computational Foundations of Recurrence Quantifications

NASA Astrophysics Data System (ADS)

Marwan, Norbert; Webber, Charles L.

Real-world systems possess deterministic trajectories, phase singularities and noise. Dynamic trajectories have been studied in temporal and frequency domains, but these are linear approaches. Basic to the field of nonlinear dynamics is the representation of trajectories in phase space. A variety of nonlinear tools such as the Lyapunov exponent, Kolmogorov-Sinai entropy, correlation dimension, etc. have successfully characterized trajectories in phase space, provided the systems studied were stationary in time. Ubiquitous in nature, however, are systems that are nonlinear and nonstationary, existing in noisy environments all of which are assumption breaking to otherwise powerful linear tools. What has been unfolding over the last quarter of a century, however, is the timely discovery and practical demonstration that the recurrences of system trajectories in phase space can provide important clues to the system designs from which they derive. In this chapter we will introduce the basics of recurrence plots (RP) and their quantification analysis (RQA). We will begin by summarizing the concept of phase space reconstructions. Then we will provide the mathematical underpinnings of recurrence plots followed by the details of recurrence quantifications. Finally, we will discuss computational approaches that have been implemented to make recurrence strategies feasible and useful. As computers become faster and computer languages advance, younger generations of researchers will be stimulated and encouraged to capture nonlinear recurrence patterns and quantification in even better formats. This particular branch of nonlinear dynamics remains wide open for the definition of new recurrence variables and new applications untouched to date.

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

NASA Astrophysics Data System (ADS)

Cui, Ganglong; Thiel, Walter

2014-09-01

Trajectory-based fewest-switches surface-hopping (FSSH) dynamics simulations have become a popular and reliable theoretical tool to simulate nonadiabatic photophysical and photochemical processes. Most available FSSH methods model internal conversion. We present a generalized trajectory surface-hopping (GTSH) method for simulating both internal conversion and intersystem crossing processes on an equal footing. We consider hops between adiabatic eigenstates of the non-relativistic electronic Hamiltonian (pure spin states), which is appropriate for sufficiently small spin-orbit coupling. This choice allows us to make maximum use of existing electronic structure programs and to minimize the changes to available implementations of the traditional FSSH method. The GTSH method is formulated within the quantum mechanics (QM)/molecular mechanics framework, but can of course also be applied at the pure QM level. The algorithm implemented in the GTSH code is specified step by step. As an initial GTSH application, we report simulations of the nonadiabatic processes in the lowest four electronic states (S0, S1, T1, and T2) of acrolein both in vacuo and in acetonitrile solution, in which the acrolein molecule is treated at the ab initio complete-active-space self-consistent-field level. These dynamics simulations provide detailed mechanistic insight by identifying and characterizing two nonadiabatic routes to the lowest triplet state, namely, direct S1 → T1 hopping as major pathway and sequential S1 → T2 → T1 hopping as minor pathway, with the T2 state acting as a relay state. They illustrate the potential of the GTSH approach to explore photoinduced processes in complex systems, in which intersystem crossing plays an important role.

Rapid Onboard Trajectory Design for Autonomous Spacecraft in Multibody Systems

NASA Astrophysics Data System (ADS)

Trumbauer, Eric Michael

This research develops automated, on-board trajectory planning algorithms in order to support current and new mission concepts. These include orbiter missions to Phobos or Deimos, Outer Planet Moon orbiters, and robotic and crewed missions to small bodies. The challenges stem from the limited on-board computing resources which restrict full trajectory optimization with guaranteed convergence in complex dynamical environments. The approach taken consists of leveraging pre-mission computations to create a large database of pre-computed orbits and arcs. Such a database is used to generate a discrete representation of the dynamics in the form of a directed graph, which acts to index these arcs. This allows the use of graph search algorithms on-board in order to provide good approximate solutions to the path planning problem. Coupled with robust differential correction and optimization techniques, this enables the determination of an efficient path between any boundary conditions with very little time and computing effort. Furthermore, the optimization methods developed here based on sequential convex programming are shown to have provable convergence properties, as well as generating feasible major iterates in case of a system interrupt -- a key requirement for on-board application. The outcome of this project is thus the development of an algorithmic framework which allows the deployment of this approach in a variety of specific mission contexts. Test cases related to missions of interest to NASA and JPL such as a Phobos orbiter and a Near Earth Asteroid interceptor are demonstrated, including the results of an implementation on the RAD750 flight processor. This method fills a gap in the toolbox being developed to create fully autonomous space exploration systems.

Procrustean rotation in concert with principal component analysis of molecular dynamics trajectories: Quantifying global and local differences between conformational samples.

PubMed

Oblinsky, Daniel G; Vanschouwen, Bryan M B; Gordon, Heather L; Rothstein, Stuart M

2009-12-14

Given the principal component analysis (PCA) of a molecular dynamics (MD) conformational trajectory for a model protein, we perform orthogonal Procrustean rotation to "best fit" the PCA squared-loading matrix to that of a target matrix computed for a related but different molecular system. The sum of squared deviations of the elements of the rotated matrix from those of the target, known as the error of fit (EOF), provides a quantitative measure of the dissimilarity between the two conformational samples. To estimate precision of the EOF, we perform bootstrap resampling of the molecular conformations within the trajectories, generating a distribution of EOF values for the system and target. The average EOF per variable is determined and visualized to ascertain where, locally, system and target sample properties differ. We illustrate this approach by analyzing MD trajectories for the wild-type and four selected mutants of the beta1 domain of protein G.

Procrustean rotation in concert with principal component analysis of molecular dynamics trajectories: Quantifying global and local differences between conformational samples

NASA Astrophysics Data System (ADS)

Oblinsky, Daniel G.; VanSchouwen, Bryan M. B.; Gordon, Heather L.; Rothstein, Stuart M.

2009-12-01

Given the principal component analysis (PCA) of a molecular dynamics (MD) conformational trajectory for a model protein, we perform orthogonal Procrustean rotation to "best fit" the PCA squared-loading matrix to that of a target matrix computed for a related but different molecular system. The sum of squared deviations of the elements of the rotated matrix from those of the target, known as the error of fit (EOF), provides a quantitative measure of the dissimilarity between the two conformational samples. To estimate precision of the EOF, we perform bootstrap resampling of the molecular conformations within the trajectories, generating a distribution of EOF values for the system and target. The average EOF per variable is determined and visualized to ascertain where, locally, system and target sample properties differ. We illustrate this approach by analyzing MD trajectories for the wild-type and four selected mutants of the β1 domain of protein G.

Fluctuating hydrodynamics, current fluctuations, and hyperuniformity in boundary-driven open quantum chains

NASA Astrophysics Data System (ADS)

Carollo, Federico; Garrahan, Juan P.; Lesanovsky, Igor; Pérez-Espigares, Carlos

2017-11-01

We consider a class of either fermionic or bosonic noninteracting open quantum chains driven by dissipative interactions at the boundaries and study the interplay of coherent transport and dissipative processes, such as bulk dephasing and diffusion. Starting from the microscopic formulation, we show that the dynamics on large scales can be described in terms of fluctuating hydrodynamics. This is an important simplification as it allows us to apply the methods of macroscopic fluctuation theory to compute the large deviation (LD) statistics of time-integrated currents. In particular, this permits us to show that fermionic open chains display a third-order dynamical phase transition in LD functions. We show that this transition is manifested in a singular change in the structure of trajectories: while typical trajectories are diffusive, rare trajectories associated with atypical currents are ballistic and hyperuniform in their spatial structure. We confirm these results by numerically simulating ensembles of rare trajectories via the cloning method, and by exact numerical diagonalization of the microscopic quantum generator.

Fluctuating hydrodynamics, current fluctuations, and hyperuniformity in boundary-driven open quantum chains.

PubMed

Carollo, Federico; Garrahan, Juan P; Lesanovsky, Igor; Pérez-Espigares, Carlos

2017-11-01

We consider a class of either fermionic or bosonic noninteracting open quantum chains driven by dissipative interactions at the boundaries and study the interplay of coherent transport and dissipative processes, such as bulk dephasing and diffusion. Starting from the microscopic formulation, we show that the dynamics on large scales can be described in terms of fluctuating hydrodynamics. This is an important simplification as it allows us to apply the methods of macroscopic fluctuation theory to compute the large deviation (LD) statistics of time-integrated currents. In particular, this permits us to show that fermionic open chains display a third-order dynamical phase transition in LD functions. We show that this transition is manifested in a singular change in the structure of trajectories: while typical trajectories are diffusive, rare trajectories associated with atypical currents are ballistic and hyperuniform in their spatial structure. We confirm these results by numerically simulating ensembles of rare trajectories via the cloning method, and by exact numerical diagonalization of the microscopic quantum generator.

Evaluation of a computer-generated perspective tunnel display for flight path following

NASA Technical Reports Server (NTRS)

Grunwald, A. J.; Robertson, J. B.; Hatfield, J. J.

1980-01-01

The display was evaluated by monitoring pilot performance in a fixed base simulator with the vehicle dynamics of a CH-47 tandem rotor helicopter. Superposition of the predicted future vehicle position on the tunnel image was also investigated to determine whether, and to what extent, it contributes to better system performance (the best predicted future vehicle position was sought). Three types of simulator experiments were conducted: following a desired trajectory in the presence of disturbances; entering the trajectory from a random position, outside the trajectory; detecting and correcting failures in automatic flight. The tunnel display with superimposed predictor/director symbols was shown to be a very successful combination, which outperformed the other two displays in all three experiments. A prediction time of 4 to 7 sec. was found to optimize trajectory tracking for the given vehicle dynamics and flight condition. Pilot acceptance of the tunnel plus predictor/director display was found to be favorable and the time the pilot needed for familiarization with the display was found to be relatively short.

Six-Degree-of-Freedom Trajectory Optimization Utilizing a Two-Timescale Collocation Architecture

NASA Technical Reports Server (NTRS)

Desai, Prasun N.; Conway, Bruce A.

2005-01-01

Six-degree-of-freedom (6DOF) trajectory optimization of a reentry vehicle is solved using a two-timescale collocation methodology. This class of 6DOF trajectory problems are characterized by two distinct timescales in their governing equations, where a subset of the states have high-frequency dynamics (the rotational equations of motion) while the remaining states (the translational equations of motion) vary comparatively slowly. With conventional collocation methods, the 6DOF problem size becomes extraordinarily large and difficult to solve. Utilizing the two-timescale collocation architecture, the problem size is reduced significantly. The converged solution shows a realistic landing profile and captures the appropriate high-frequency rotational dynamics. A large reduction in the overall problem size (by 55%) is attained with the two-timescale architecture as compared to the conventional single-timescale collocation method. Consequently, optimum 6DOF trajectory problems can now be solved efficiently using collocation, which was not previously possible for a system with two distinct timescales in the governing states.

Histories of poverty and self-rated health trajectories.

PubMed

McDonough, Peggy; Berglund, Pat

2003-06-01

This paper investigates the dynamic relationship between poverty histories and self-rated health trajectories. We are interested in patterns of change in individuals' health over time and the ways in which such patterns are structured by continuity and change in poverty experiences. Data, collected for adults aged 25 and older in 1984 (N = 7,258), are from the 1968-1996 annual waves of Panel Study of Income Dynamics (PSID). Individual growth curves allow us to investigate health trajectories as continuous processes, as well as individual and group heterogeneity in these trajectories. We find that, on average, health deteriorates slowly over time, but there is significant variation in health in 1984 and the rate at which health declines. Histories of poverty partly accounted for the sources of individual differences in self-rated health in 1984, but they were not related to health change over time. Although increasing incomes were better for self-rated health than falling incomes, current economic circumstances did not erase the health effects of earlier poverty experiences.

Trajectory planning and optimal tracking for an industrial mobile robot

NASA Astrophysics Data System (ADS)

Hu, Huosheng; Brady, J. Michael; Probert, Penelope J.

1994-02-01

This paper introduces a unified approach to trajectory planning and tracking for an industrial mobile robot subject to non-holonomic constraints. We show (1) how a smooth trajectory is generated that takes into account the constraints from the dynamic environment and the robot kinematics; and (2) how a general predictive controller works to provide optimal tracking capability for nonlinear systems. The tracking performance of the proposed guidance system is analyzed by simulation.

Optimal control and optimal trajectories of regional macroeconomic dynamics based on the Pontryagin maximum principle

NASA Astrophysics Data System (ADS)

Bulgakov, V. K.; Strigunov, V. V.

2009-05-01

The Pontryagin maximum principle is used to prove a theorem concerning optimal control in regional macroeconomics. A boundary value problem for optimal trajectories of the state and adjoint variables is formulated, and optimal curves are analyzed. An algorithm is proposed for solving the boundary value problem of optimal control. The performance of the algorithm is demonstrated by computing an optimal control and the corresponding optimal trajectories.

Overview of Orion Crew Module and Launch Abort Vehicle Dynamic Stability

NASA Technical Reports Server (NTRS)

Owens, Donald B.; Aibicjpm. Vamessa V.

2011-01-01

With the retirement of the Space Shuttle, NASA is designing a new spacecraft, called Orion, to fly astronauts to low earth orbit and beyond. Characterization of the dynamic stability of the Orion spacecraft is important for the design of the spacecraft and trajectory construction. Dynamic stability affects the stability and control of the Orion Crew Module during re-entry, especially below Mach = 2.0 and including flight under the drogues. The Launch Abort Vehicle is affected by dynamic stability as well, especially during the re-orientation and heatshield forward segments of the flight. The dynamic stability was assessed using the forced oscillation technique, free-to-oscillate, ballistic range, and sub-scale free-flight tests. All of the test techniques demonstrated that in heatshield-forward flight the Crew Module and Launch Abort Vehicle are dynamically unstable in a significant portion of their flight trajectory. This paper will provide a brief overview of the Orion dynamic aero program and a high-level summary of the dynamic stability characteristics of the Orion spacecraft.

Adaptive surrogate model based multi-objective transfer trajectory optimization between different libration points

NASA Astrophysics Data System (ADS)

Peng, Haijun; Wang, Wei

2016-10-01

An adaptive surrogate model-based multi-objective optimization strategy that combines the benefits of invariant manifolds and low-thrust control toward developing a low-computational-cost transfer trajectory between libration orbits around the L1 and L2 libration points in the Sun-Earth system has been proposed in this paper. A new structure for a multi-objective transfer trajectory optimization model that divides the transfer trajectory into several segments and gives the dominations for invariant manifolds and low-thrust control in different segments has been established. To reduce the computational cost of multi-objective transfer trajectory optimization, a mixed sampling strategy-based adaptive surrogate model has been proposed. Numerical simulations show that the results obtained from the adaptive surrogate-based multi-objective optimization are in agreement with the results obtained using direct multi-objective optimization methods, and the computational workload of the adaptive surrogate-based multi-objective optimization is only approximately 10% of that of direct multi-objective optimization. Furthermore, the generating efficiency of the Pareto points of the adaptive surrogate-based multi-objective optimization is approximately 8 times that of the direct multi-objective optimization. Therefore, the proposed adaptive surrogate-based multi-objective optimization provides obvious advantages over direct multi-objective optimization methods.

Structurally detailed coarse-grained model for Sec-facilitated co-translational protein translocation and membrane integration

PubMed Central

Miller, Thomas F.

2017-01-01

We present a coarse-grained simulation model that is capable of simulating the minute-timescale dynamics of protein translocation and membrane integration via the Sec translocon, while retaining sufficient chemical and structural detail to capture many of the sequence-specific interactions that drive these processes. The model includes accurate geometric representations of the ribosome and Sec translocon, obtained directly from experimental structures, and interactions parameterized from nearly 200 μs of residue-based coarse-grained molecular dynamics simulations. A protocol for mapping amino-acid sequences to coarse-grained beads enables the direct simulation of trajectories for the co-translational insertion of arbitrary polypeptide sequences into the Sec translocon. The model reproduces experimentally observed features of membrane protein integration, including the efficiency with which polypeptide domains integrate into the membrane, the variation in integration efficiency upon single amino-acid mutations, and the orientation of transmembrane domains. The central advantage of the model is that it connects sequence-level protein features to biological observables and timescales, enabling direct simulation for the mechanistic analysis of co-translational integration and for the engineering of membrane proteins with enhanced membrane integration efficiency. PMID:28328943

Trajectory Optimization Using Adjoint Method and Chebyshev Polynomial Approximation for Minimizing Fuel Consumption During Climb

NASA Technical Reports Server (NTRS)

Nguyen, Nhan T.; Hornby, Gregory; Ishihara, Abe

2013-01-01

This paper describes two methods of trajectory optimization to obtain an optimal trajectory of minimum-fuel- to-climb for an aircraft. The first method is based on the adjoint method, and the second method is based on a direct trajectory optimization method using a Chebyshev polynomial approximation and cubic spine approximation. The approximate optimal trajectory will be compared with the adjoint-based optimal trajectory which is considered as the true optimal solution of the trajectory optimization problem. The adjoint-based optimization problem leads to a singular optimal control solution which results in a bang-singular-bang optimal control.

Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.

PubMed

Haider, Kamran; Cruz, Anthony; Ramsey, Steven; Gilson, Michael K; Kurtzman, Tom

2018-01-09

We have developed SSTMap, a software package for mapping structural and thermodynamic water properties in molecular dynamics trajectories. The package introduces automated analysis and mapping of local measures of frustration and enhancement of water structure. The thermodynamic calculations are based on Inhomogeneous Fluid Solvation Theory (IST), which is implemented using both site-based and grid-based approaches. The package also extends the applicability of solvation analysis calculations to multiple molecular dynamics (MD) simulation programs by using existing cross-platform tools for parsing MD parameter and trajectory files. SSTMap is implemented in Python and contains both command-line tools and a Python module to facilitate flexibility in setting up calculations and for automated generation of large data sets involving analysis of multiple solutes. Output is generated in formats compatible with popular Python data science packages. This tool will be used by the molecular modeling community for computational analysis of water in problems of biophysical interest such as ligand binding and protein function.

Autonomous Guidance of Agile Small-scale Rotorcraft

NASA Technical Reports Server (NTRS)

Mettler, Bernard; Feron, Eric

2004-01-01

This report describes a guidance system for agile vehicles based on a hybrid closed-loop model of the vehicle dynamics. The hybrid model represents the vehicle dynamics through a combination of linear-time-invariant control modes and pre-programmed, finite-duration maneuvers. This particular hybrid structure can be realized through a control system that combines trim controllers and a maneuvering control logic. The former enable precise trajectory tracking, and the latter enables trajectories at the edge of the vehicle capabilities. The closed-loop model is much simpler than the full vehicle equations of motion, yet it can capture a broad range of dynamic behaviors. It also supports a consistent link between the physical layer and the decision-making layer. The trajectory generation was formulated as an optimization problem using mixed-integer-linear-programming. The optimization is solved in a receding horizon fashion. Several techniques to improve the computational tractability were investigate. Simulation experiments using NASA Ames 'R-50 model show that this approach fully exploits the vehicle's agility.

Dynamics and control of quadcopter using linear model predictive control approach

NASA Astrophysics Data System (ADS)

Islam, M.; Okasha, M.; Idres, M. M.

2017-12-01

This paper investigates the dynamics and control of a quadcopter using the Model Predictive Control (MPC) approach. The dynamic model is of high fidelity and nonlinear, with six degrees of freedom that include disturbances and model uncertainties. The control approach is developed based on MPC to track different reference trajectories ranging from simple ones such as circular to complex helical trajectories. In this control technique, a linearized model is derived and the receding horizon method is applied to generate the optimal control sequence. Although MPC is computer expensive, it is highly effective to deal with the different types of nonlinearities and constraints such as actuators’ saturation and model uncertainties. The MPC parameters (control and prediction horizons) are selected by trial-and-error approach. Several simulation scenarios are performed to examine and evaluate the performance of the proposed control approach using MATLAB and Simulink environment. Simulation results show that this control approach is highly effective to track a given reference trajectory.

Surface waves on a soft viscoelastic layer produced by an oscillating microbubble.

PubMed

Tinguely, Marc; Hennessy, Matthew G; Pommella, Angelo; Matar, Omar K; Garbin, Valeria

2016-05-14

Ultrasound-driven bubbles can cause significant deformation of soft viscoelastic layers, for instance in surface cleaning and biomedical applications. The effect of the viscoelastic properties of a boundary on the bubble-boundary interaction has been explored only qualitatively, and remains poorly understood. We investigate the dynamic deformation of a viscoelastic layer induced by the volumetric oscillations of an ultrasound-driven microbubble. High-speed video microscopy is used to observe the deformation produced by a bubble oscillating at 17-20 kHz in contact with the surface of a hydrogel. The localised oscillating pressure applied by the bubble generates surface elastic (Rayleigh) waves on the gel, characterised by elliptical particle trajectories. The tilt angle of the elliptical trajectories varies with increasing distance from the bubble. Unexpectedly, the direction of rotation of the surface elements on the elliptical trajectories shifts from prograde to retrograde at a distance from the bubble that depends on the viscoelastic properties of the gel. To explain these behaviours, we develop a simple three-dimensional model for the deformation of a viscoelastic solid by a localised oscillating force. By using as input for the model the values of the shear modulus obtained from the propagation velocity of the Rayleigh waves, we find good qualitative agreement with the experimental observations.

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.

Tracking Debris Shed by a Space-Shuttle Launch Vehicle

NASA Technical Reports Server (NTRS)

Stuart, Phillip C.; Rogers, Stuart E.

2009-01-01

The DEBRIS software predicts the trajectories of debris particles shed by a space-shuttle launch vehicle during ascent, to aid in assessing potential harm to the space-shuttle orbiter and crew. The user specifies the location of release and other initial conditions for a debris particle. DEBRIS tracks the particle within an overset grid system by means of a computational fluid dynamics (CFD) simulation of the local flow field and a ballistic simulation that takes account of the mass of the particle and its aerodynamic properties in the flow field. The computed particle trajectory is stored in a file to be post-processed by other software for viewing and analyzing the trajectory. DEBRIS supplants a prior debris tracking code that took .15 minutes to calculate a single particle trajectory: DEBRIS can calculate 1,000 trajectories in .20 seconds on a desktop computer. Other improvements over the prior code include adaptive time-stepping to ensure accuracy, forcing at least one step per grid cell to ensure resolution of all CFD-resolved flow features, ability to simulate rebound of debris from surfaces, extensive error checking, a builtin suite of test cases, and dynamic allocation of memory.

Equilibrium sampling by reweighting nonequilibrium simulation trajectories

NASA Astrophysics Data System (ADS)

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

Moving-window dynamic optimization: design of stimulation profiles for walking.

PubMed

Dosen, Strahinja; Popović, Dejan B

2009-05-01

The overall goal of the research is to improve control for electrical stimulation-based assistance of walking in hemiplegic individuals. We present the simulation for generating offline input (sensors)-output (intensity of muscle stimulation) representation of walking that serves in synthesizing a rule-base for control of electrical stimulation for restoration of walking. The simulation uses new algorithm termed moving-window dynamic optimization (MWDO). The optimization criterion was to minimize the sum of the squares of tracking errors from desired trajectories with the penalty function on the total muscle efforts. The MWDO was developed in the MATLAB environment and tested using target trajectories characteristic for slow-to-normal walking recorded in healthy individual and a model with the parameters characterizing the potential hemiplegic user. The outputs of the simulation are piecewise constant intensities of electrical stimulation and trajectories generated when the calculated stimulation is applied to the model. We demonstrated the importance of this simulation by showing the outputs for healthy and hemiplegic individuals, using the same target trajectories. Results of the simulation show that the MWDO is an efficient tool for analyzing achievable trajectories and for determining the stimulation profiles that need to be delivered for good tracking.

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

PubMed

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

Trajectory Design Tools for Libration and Cis-Lunar Environments

NASA Technical Reports Server (NTRS)

Folta, David C.; Webster, Cassandra M.; Bosanac, Natasha; Cox, Andrew; Guzzetti, Davide; Howell, Kathleen C.

2016-01-01

Innovative trajectory design tools are required to support challenging multi-body regimes with complex dynamics, uncertain perturbations, and the integration of propulsion influences. Two distinctive tools, Adaptive Trajectory Design and the General Mission Analysis Tool have been developed and certified to provide the astrodynamics community with the ability to design multi-body trajectories. In this paper we discuss the multi-body design process and the capabilities of both tools. Demonstrable applications to confirmed missions, the Lunar IceCube Cubesat lunar mission and the Wide-Field Infrared Survey Telescope (WFIRST) Sun-Earth L2 mission, are presented.

Wave Field Synthesis of moving sources with arbitrary trajectory and velocity profile.

PubMed

Firtha, Gergely; Fiala, Péter

2017-08-01

The sound field synthesis of moving sound sources is of great importance when dynamic virtual sound scenes are to be reconstructed. Previous solutions considered only virtual sources moving uniformly along a straight trajectory, synthesized employing a linear loudspeaker array. This article presents the synthesis of point sources following an arbitrary trajectory. Under high-frequency assumptions 2.5D Wave Field Synthesis driving functions are derived for arbitrary shaped secondary source contours by adapting the stationary phase approximation to the dynamic description of sources in motion. It is explained how a referencing function should be chosen in order to optimize the amplitude of synthesis on an arbitrary receiver curve. Finally, a finite difference implementation scheme is considered, making the presented approach suitable for real-time applications.

Some surprising manifestations of charged particle dynamics in a magnetic field

NASA Astrophysics Data System (ADS)

Varma, Ram K.

2010-08-01

We present here some very unusual experimental results on the dynamics of charged particle in a magnetic field which cannot be comprehended in terms of the Lorentz dynamics regarded, as per the current conceptual framework, as the appropriate one for the macro-scale description. Astonishingly, these results have been shown to be manifestations of a novel macro-scale quantum structure, designated as ‘transition amplitude wave’ (TAW), riding with the guiding centre trajectory, which is generated in the latter trajectory in consequence of the scattering of the particle with a fixed scattering centre. One set of observed results is thus identified as matter wave interference effects on the macro-scale attributable to this entity. The other enigmatic observation demonstrates the detection of a curl-free magnetic vector potential on the macro-scale, which is also shown to be a consequence of the TAW embedded in the Lorentz trajectory. These enigmatic results thus point to the unravelling of a new concept of a ‘dressed’ Lorentz trajectory—dressed with the TAW—accountable for these results, as against the ‘bare’ trajectory. These results and the formalism which enables one to comprehend them have led to the emergence of a new class of phenomena which display quantum properties on the macro-scale.

Scaffolding Dynamics and the Emergence of Problematic Learning Trajectories

ERIC Educational Resources Information Center

Steenbeek, Henderien; Jansen, Louise; van Geert, Paul

2012-01-01

This study aims at examining problematic learning trajectories of students with emotional behavioral disorders (EBD) by means of a longitudinal and time serial (micro genetic) study of individual instruction sessions during arithmetic lessons. Micro genetic analysis techniques were applied on the variable "responsiveness" in the scaffolding…

Direct observation and theory of trajectory-dependent electronic energy losses in medium-energy ion scattering.

PubMed

Hentz, A; Parkinson, G S; Quinn, P D; Muñoz-Márquez, M A; Woodruff, D P; Grande, P L; Schiwietz, G; Bailey, P; Noakes, T C Q

2009-03-06

The energy spectrum associated with scattering of 100 keV H+ ions from the outermost few atomic layers of Cu(111) in different scattering geometries provides direct evidence of trajectory-dependent electronic energy loss. Theoretical simulations, combining standard Monte Carlo calculations of the elastic scattering trajectories with coupled-channel calculations to describe inner-shell ionization and excitation as a function of impact parameter, reproduce the effects well and provide a means for far more complete analysis of medium-energy ion scattering data.

A Pilot Study of Horizontal Head and Eye Rotations in Baseball Batting.

PubMed

Fogt, Nick; Persson, Tyler W

2017-08-01

The purpose of the study was to measure and compare horizontal head and eye tracking movements as baseball batters "took" pitches and swung at baseball pitches. Two former college baseball players were tested in two conditions. A pitching machine was used to project tennis balls toward the subjects. In the first condition, subjects acted as if they were taking (i.e., not swinging) the pitches. In the second condition, subjects attempted to bat the pitched balls. Head movements were measured with an inertial sensor; eye movements were measured with a video eye tracker. For each condition, the relationship between the horizontal head and eye rotations was similar for the two subjects, as were the overall head-, eye-, and gaze-tracking strategies. In the "take" condition, head movements in the direction of the ball were larger than eye movements for much of the pitch trajectory. Large eye movements occurred only late in the pitch trajectory. Gaze was directed near the ball until approximately 150 milliseconds before the ball arrived at the batter, at which time gaze was directed ahead of the ball to a location near that occupied when the ball crosses the plate. In the "swing" condition, head movements in the direction of the ball were larger than eye movements throughout the pitch trajectory. Gaze was directed near the ball until approximately 50 to 60 milliseconds prior to pitch arrival at the batter. Horizontal head rotations were larger than horizontal eye rotations in both the "take" and "swing" conditions. Gaze was directed ahead of the ball late in the pitch trajectory in the "take" condition, whereas gaze was directed near the ball throughout much of the pitch trajectory in the "swing" condition.

A hybrid approach to generating search subspaces in dynamically constrained 4-dimensional data assimilation

NASA Astrophysics Data System (ADS)

Yaremchuk, Max; Martin, Paul; Beattie, Christopher

2017-09-01

Development and maintenance of the linearized and adjoint code for advanced circulation models is a challenging issue, requiring a significant proportion of total effort in operational data assimilation (DA). The ensemble-based DA techniques provide a derivative-free alternative, which appears to be competitive with variational methods in many practical applications. This article proposes a hybrid scheme for generating the search subspaces in the adjoint-free 4-dimensional DA method (a4dVar) that does not use a predefined ensemble. The method resembles 4dVar in that the optimal solution is strongly constrained by model dynamics and search directions are supplied iteratively using information from the current and previous model trajectories generated in the process of optimization. In contrast to 4dVar, which produces a single search direction from exact gradient information, a4dVar employs an ensemble of directions to form a subspace in order to proceed. In the earlier versions of a4dVar, search subspaces were built using the leading EOFs of either the model trajectory or the projections of the model-data misfits onto the range of the background error covariance (BEC) matrix at the current iteration. In the present study, we blend both approaches and explore a hybrid scheme of ensemble generation in order to improve the performance and flexibility of the algorithm. In addition, we introduce balance constraints into the BEC structure and periodically augment the search ensemble with BEC eigenvectors to avoid repeating minimization over already explored subspaces. Performance of the proposed hybrid a4dVar (ha4dVar) method is compared with that of standard 4dVar in a realistic regional configuration assimilating real data into the Navy Coastal Ocean Model (NCOM). It is shown that the ha4dVar converges faster than a4dVar and can be potentially competitive with 4dvar both in terms of the required computational time and the forecast skill.

Flow and diffusion in channel-guided cell migration.

PubMed

Marel, Anna-Kristina; Zorn, Matthias; Klingner, Christoph; Wedlich-Söldner, Roland; Frey, Erwin; Rädler, Joachim O

2014-09-02

Collective migration of mechanically coupled cell layers is a notable feature of wound healing, embryonic development, and cancer progression. In confluent epithelial sheets, the dynamics have been found to be highly heterogeneous, exhibiting spontaneous formation of swirls, long-range correlations, and glass-like dynamic arrest as a function of cell density. In contrast, the flow-like properties of one-sided cell-sheet expansion in confining geometries are not well understood. Here, we studied the short- and long-term flow of Madin-Darby canine kidney (MDCK) cells as they moved through microchannels. Using single-cell tracking and particle image velocimetry (PIV), we found that a defined averaged stationary cell current emerged that exhibited a velocity gradient in the direction of migration and a plug-flow-like profile across the advancing sheet. The observed flow velocity can be decomposed into a constant term of directed cell migration and a diffusion-like contribution that increases with density gradient. The diffusive component is consistent with the cell-density profile and front propagation speed predicted by the Fisher-Kolmogorov equation. To connect diffusion-mediated transport to underlying cellular motility, we studied single-cell trajectories and occurrence of vorticity. We discovered that the directed large-scale cell flow altered fluctuations in cellular motion at short length scales: vorticity maps showed a reduced frequency of swirl formation in channel flow compared with resting sheets of equal cell density. Furthermore, under flow, single-cell trajectories showed persistent long-range, random-walk behavior superimposed on drift, whereas cells in resting tissue did not show significant displacements with respect to neighboring cells. Our work thus suggests that active cell migration manifests itself in an underlying, spatially uniform drift as well as in randomized bursts of short-range correlated motion that lead to a diffusion-mediated transport. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

The Language Growth of Spanish-Speaking English Language Learners

ERIC Educational Resources Information Center

Rojas, Raul; Iglesias, Aquiles

2013-01-01

Although the research literature regarding language growth trajectories is burgeoning, the shape and direction of English Language Learners' (ELLs) language growth trajectories are largely not known. This study used growth curve modeling to determine the shape of ELLs' language growth trajectories across 12,248 oral narrative language samples…

Solar Sail Spaceflight Simulation

NASA Technical Reports Server (NTRS)

Lisano, Michael; Evans, James; Ellis, Jordan; Schimmels, John; Roberts, Timothy; Rios-Reyes, Leonel; Scheeres, Daniel; Bladt, Jeff; Lawrence, Dale; Piggott, Scott

2007-01-01

The Solar Sail Spaceflight Simulation Software (S5) toolkit provides solar-sail designers with an integrated environment for designing optimal solar-sail trajectories, and then studying the attitude dynamics/control, navigation, and trajectory control/correction of sails during realistic mission simulations. Unique features include a high-fidelity solar radiation pressure model suitable for arbitrarily-shaped solar sails, a solar-sail trajectory optimizer, capability to develop solar-sail navigation filter simulations, solar-sail attitude control models, and solar-sail high-fidelity force models.

Formation of an internal model of environment dynamics during upper limb reaching movements: a fuzzy approach.

PubMed

MacDonald, Chad; Moussavi, Zahra; Sarkodie-Gyan, Thompson

2007-01-01

This paper presents the development and simulation of a fuzzy logic based learning mechanism to emulate human motor learning. In particular, fuzzy inference was used to develop an internal model of a novel dynamic environment experienced during planar reaching movements with the upper limb. A dynamic model of the human arm was developed and a fuzzy if-then rule base was created to relate trajectory movement and velocity errors to internal model update parameters. An experimental simulation was performed to compare the fuzzy system's performance with that of human subjects. It was found that the dynamic model behaved as expected, and the fuzzy learning mechanism created an internal model that was capable of opposing the environmental force field to regain a trajectory closely resembling the desired ideal.

Dynamic Regimes of El Niño Southern Oscillation and Influenza Pandemic Timing

PubMed Central

Oluwole, Olusegun Steven Ayodele

2017-01-01

El Niño southern oscillation (ENSO) dynamics has been shown to drive seasonal influenza dynamics. Severe seasonal influenza epidemics and the 2009–2010 pandemic were coincident with chaotic regime of ENSO dynamics. ENSO dynamics from 1876 to 2016 were characterized to determine if influenza pandemics are coupled to chaotic regimes. Time-varying spectra of southern oscillation index (SOI) and sea surface temperature (SST) were compared. SOI and SST were decomposed to components using the algorithm of noise-assisted multivariate empirical mode decomposition. The components were Hilbert transformed to generate instantaneous amplitudes and phases. The trajectories and attractors of components were characterized in polar coordinates and state space. Influenza pandemics were mapped to dynamic regimes of SOI and SST joint recurrence of annual components. State space geometry of El Niños lagged by influenza pandemics were characterized and compared with other El Niños. Timescales of SOI and SST components ranged from sub-annual to multidecadal. The trajectories of SOI and SST components and the joint recurrence of annual components were dissipative toward chaotic attractors. Periodic, quasi-periodic, and chaotic regimes were present in the recurrence of trajectories, but chaos–chaos transitions dominated. Influenza pandemics occurred during chaotic regimes of significantly low transitivity dimension (p < 0.0001). El Niños lagged by influenza pandemics had distinct state space geometry (p < 0.0001). Chaotic dynamics explains the aperiodic timing, and varying duration and strength of El Niños. Coupling of all influenza pandemics of the past 140 years to chaotic regimes of low transitivity indicate that ENSO dynamics drives influenza pandemic dynamics. Forecasts models from ENSO dynamics should compliment surveillance for novel influenza viruses. PMID:29218303

Nonlinear dynamics of an elliptic vortex embedded in an oscillatory shear flow.

PubMed

Ryzhov, Eugene A

2017-11-01

The nonlinear dynamics of an elliptic vortex subjected to a time-periodic linear external shear flow is studied numerically. Making use of the ideas from the theory of nonlinear resonance overlaps, the study focuses on the appearance of chaotic regimes in the ellipse dynamics. When the superimposed flow is stationary, two general types of the steady-state phase portrait are considered: one that features a homoclinic separatrix delineating bounded and unbounded phase trajectories and one without a separatrix (all the phase trajectories are bounded in a periodic domain). When the external flow is time-periodic, the ensuing nonlinear dynamics differs significantly in both cases. For the case with a separatrix and two distinct types of phase trajectories: bounded and unbounded, the effect of the most influential nonlinear resonance with the winding number of 1:1 is analyzed in detail. Namely, the process of occupying the central stability region associated with the steady-state elliptic critical point by the stability region associated with the nonlinear resonance of 1:1 as the perturbation frequency gradually varies is investigated. A stark increase in the persistence of the central regular dynamics region against perturbation when the resonance of 1:1 associated stability region occupies the region associated with the steady-state elliptic critical point is observed. An analogous persistence of the regular motion occurs for higher perturbation frequencies when the corresponding stability islands reach the central stability region associated with the steady-state elliptic point. An analysis for the case with the resonance of 1:2 is presented. For the second case with only bounded phase trajectories and, therefore, no separatrix, the appearance of much bigger stability islands associated with nonlinear resonances compared with the case with a separatrix is reported.

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

PubMed

Curchod, Basile F E; Rothlisberger, Ursula; Tavernelli, Ivano

2013-05-10

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecular machines, the control of photochemical reactions, and the possibility of capturing sunlight energy. However, many challenging conceptual and technical problems are involved in the description of these phenomena such as 1) the failure of the well-known Born-Oppenheimer approximation; 2) the need for accurate electronic properties such as potential energy surfaces, excited nuclear forces, or nonadiabatic coupling terms; and 3) the necessity of describing the dynamics of the photoexcited nuclear wavepacket. This review provides an overview of the current methods to address points 1) and 3) and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2). First, the derivation of Ehrenfest dynamics and nonadiabatic Bohmian dynamics is discussed and linked to Tully's trajectory surface hopping. Second, the coupling of these trajectory-based nonadiabatic schemes with TDDFT is described in detail with special emphasis on the derivation of the required electronic structure properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A study to evaluate STS heads-up ascent trajectory performance employing a minimum-Hamiltonian optimization strategy

NASA Technical Reports Server (NTRS)

Sinha, Sujit

1988-01-01

A study was conducted to evaluate the performance implications of a heads-up ascent flight design for the Space Transportation System, as compared to the current heads-down flight mode. The procedure involved the use of the Minimum Hamiltonian Ascent Shuttle Trajectory Evaluation Program, which is a three-degree-of-freedom moment balance simulation of shuttle ascent. A minimum-Hamiltonian optimization strategy was employed to maximize injection weight as a function of maximum dynamic pressure constraint and Solid Rocket Motor burnrate. Performance Reference Mission Four trajectory groundrules were used for consistency. The major conclusions are that for heads-up ascent and a mission nominal design maximum dynamic pressure value of 680 psf, the optimum solid motor burnrate is 0.394 ips, which produces a performance enhancement of 4293 lbm relative to the baseline heads-down ascent, with 0.368 ips burnrate solid motors and a 680 psf dynamic pressure constraint. However, no performance advantage exists for heads-up flight if the current Solid Rocket Motor target burnrate of 0.368 ips is used. The advantage of heads-up ascent flight employing the current burnrate is that Space Shuttle Main Engine throttling for dynamic pressure control is not necessary.

Comparison of Multiple Molecular Dynamics Trajectories Calculated for the Drug-Resistant HIV-1 Integrase T66I/M154I Catalytic Domain

PubMed Central

Brigo, Alessandro; Lee, Keun Woo; Iurcu Mustata, Gabriela; Briggs, James M.

2005-01-01

HIV-1 integrase (IN) is an essential enzyme for the viral replication and an interesting target for the design of new pharmaceuticals for multidrug therapy of AIDS. Single and multiple mutations of IN at residues T66, S153, or M154 confer degrees of resistance to several inhibitors that prevent the enzyme from performing its normal strand transfer activity. Four different conformations of IN were chosen from a prior molecular dynamics (MD) simulation on the modeled IN T66I/M154I catalytic core domain as starting points for additional MD studies. The aim of this article is to understand the dynamic features that may play roles in the catalytic activity of the double mutant enzyme in the absence of any inhibitor. Moreover, we want to verify the influence of using different starting points on the MD trajectories and associated dynamical properties. By comparison of the trajectories obtained from these MD simulations we have demonstrated that the starting point does not affect the conformational space explored by this protein and that the time of the simulation is long enough to achieve convergence for this system. PMID:15764656

Airy acoustical-sheet spinner tweezers

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2016-09-01

The Airy acoustical beam exhibits parabolic propagation and spatial acceleration, meaning that the propagation bending angle continuously increases before the beam trajectory reaches a critical angle where it decays after a propagation distance, without applying any external bending force. As such, it is of particular importance to investigate its properties from the standpoint of acoustical radiation force, spin torque, and particle dynamics theories, in the development of novel particle sorting techniques and acoustically mediated clearing systems. This work investigates these effects on a two-dimensional (2D) circular absorptive structure placed in the field of a nonparaxial Airy "acoustical-sheet" (i.e., finite beam in 2D), for potential applications in surface acoustic waves and acousto-fluidics. Based on the characteristics of the acoustic field, the beam is capable of manipulating the circular cylindrical fluid cross-section and guides it along a transverse or parabolic trajectory. This feature of Airy acoustical beams could lead to a unique characteristic in single-beam acoustical tweezers related to acoustical sieving, filtering, and removal of particles and cells from a section of a small channel. The analysis developed here is based on the description of the nonparaxial Airy beam using the angular spectrum decomposition of plane waves in close association with the partial-wave series expansion method in cylindrical coordinates. The numerical results demonstrate the ability of the nonparaxial Airy acoustical-sheet beam to pull, propel, or accelerate a particle along a parabolic trajectory, in addition to particle confinement in the transverse direction of wave propagation. Negative or positive radiation force and spin torque causing rotation in the clockwise or the anticlockwise direction can occur depending on the nondimensional parameter ka (where k is the wavenumber and a is the radius) and the location of the cylinder in the beam. Applications in acoustic levitation, long-distance particle transport and manipulation, as well as acousto-fluidics directly benefit from the results of this analysis.

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.