multiple local minima: Topics by Science.gov

Sample records for multiple local minima

Taboo Search: An Approach to the Multiple Minima Problem

NASA Astrophysics Data System (ADS)

Cvijovic, Djurdje; Klinowski, Jacek

1995-02-01

Described here is a method, based on Glover's taboo search for discrete functions, of solving the multiple minima problem for continuous functions. As demonstrated by model calculations, the algorithm avoids entrapment in local minima and continues the search to give a near-optimal final solution. Unlike other methods of global optimization, this procedure is generally applicable, easy to implement, derivative-free, and conceptually simple.
The Multiple-Minima Problem in Protein Folding

NASA Astrophysics Data System (ADS)

Scheraga, Harold A.

1991-10-01

The conformational energy surface of a polypeptide or protein has many local minima, and conventional energy minimization procedures reach only a local minimum (near the starting point of the optimization algorithm) instead of the global minimum (the multiple-minima problem). Several procedures have been developed to surmount this problem, the most promising of which are: (a) build up procedure, (b) optimization of electrostatics, (c) Monte Carlo-plus-energy minimization, (d) electrostatically-driven Monte Carlo, (e) inclusion of distance restraints, (f) adaptive importance-sampling Monte Carlo, (g) relaxation of dimensionality, (h) pattern-recognition, and (i) diffusion equation method. These procedures have been applied to a variety of polypeptide structural problems, and the results of such computations are presented. These include the computation of the structures of open-chain and cyclic peptides, fibrous proteins and globular proteins. Present efforts are being devoted to scaling up these procedures from small polypeptides to proteins, to try to compute the three-dimensional structure of a protein from its amino sequence.
Energy landscapes for a machine learning application to series data

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

Ballard, Andrew J.; Stevenson, Jacob D.; Das, Ritankar

2016-03-28

Methods developed to explore and characterise potential energy landscapes are applied to the corresponding landscapes obtained from optimisation of a cost function in machine learning. We consider neural network predictions for the outcome of local geometry optimisation in a triatomic cluster, where four distinct local minima exist. The accuracy of the predictions is compared for fits using data from single and multiple points in the series of atomic configurations resulting from local geometry optimisation and for alternative neural networks. The machine learning solution landscapes are visualised using disconnectivity graphs, and signatures in the effective heat capacity are analysed in termsmore » of distributions of local minima and their properties.« less
Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima.

PubMed

Perthold, Jan Walther; Oostenbrink, Chris

2018-05-17

Enveloping distribution sampling (EDS) is an efficient approach to calculate multiple free-energy differences from a single molecular dynamics (MD) simulation. However, the construction of an appropriate reference-state Hamiltonian that samples all states efficiently is not straightforward. We propose a novel approach for the construction of the EDS reference-state Hamiltonian, related to a previously described procedure to smoothen energy landscapes. In contrast to previously suggested EDS approaches, our reference-state Hamiltonian preserves local energy minima of the combined end-states. Moreover, we propose an intuitive, robust and efficient parameter optimization scheme to tune EDS Hamiltonian parameters. We demonstrate the proposed method with established and novel test systems and conclude that our approach allows for the automated calculation of multiple free-energy differences from a single simulation. Accelerated EDS promises to be a robust and user-friendly method to compute free-energy differences based on solid statistical mechanics.
3D Clumped Cell Segmentation Using Curvature Based Seeded Watershed.

PubMed

Atta-Fosu, Thomas; Guo, Weihong; Jeter, Dana; Mizutani, Claudia M; Stopczynski, Nathan; Sousa-Neves, Rui

2016-12-01

Image segmentation is an important process that separates objects from the background and also from each other. Applied to cells, the results can be used for cell counting which is very important in medical diagnosis and treatment, and biological research that is often used by scientists and medical practitioners. Segmenting 3D confocal microscopy images containing cells of different shapes and sizes is still challenging as the nuclei are closely packed. The watershed transform provides an efficient tool in segmenting such nuclei provided a reasonable set of markers can be found in the image. In the presence of low-contrast variation or excessive noise in the given image, the watershed transform leads to over-segmentation (a single object is overly split into multiple objects). The traditional watershed uses the local minima of the input image and will characteristically find multiple minima in one object unless they are specified (marker-controlled watershed). An alternative to using the local minima is by a supervised technique called seeded watershed, which supplies single seeds to replace the minima for the objects. Consequently, the accuracy of a seeded watershed algorithm relies on the accuracy of the predefined seeds. In this paper, we present a segmentation approach based on the geometric morphological properties of the 'landscape' using curvatures. The curvatures are computed as the eigenvalues of the Shape matrix, producing accurate seeds that also inherit the original shape of their respective cells. We compare with some popular approaches and show the advantage of the proposed method.
Recent developments in the theory of protein folding: searching for the global energy minimum.

PubMed

Scheraga, H A

1996-04-16

Statistical mechanical theories and computer simulation are being used to gain an understanding of the fundamental features of protein folding. A major obstacle in the computation of protein structures is the multiple-minima problem arising from the existence of many local minima in the multidimensional energy landscape of the protein. This problem has been surmounted for small open-chain and cyclic peptides, and for regular-repeating sequences of models of fibrous proteins. Progress is being made in resolving this problem for globular proteins.
A parallel competitive Particle Swarm Optimization for non-linear first arrival traveltime tomography and uncertainty quantification

NASA Astrophysics Data System (ADS)

Luu, Keurfon; Noble, Mark; Gesret, Alexandrine; Belayouni, Nidhal; Roux, Pierre-François

2018-04-01

Seismic traveltime tomography is an optimization problem that requires large computational efforts. Therefore, linearized techniques are commonly used for their low computational cost. These local optimization methods are likely to get trapped in a local minimum as they critically depend on the initial model. On the other hand, global optimization methods based on MCMC are insensitive to the initial model but turn out to be computationally expensive. Particle Swarm Optimization (PSO) is a rather new global optimization approach with few tuning parameters that has shown excellent convergence rates and is straightforwardly parallelizable, allowing a good distribution of the workload. However, while it can traverse several local minima of the evaluated misfit function, classical implementation of PSO can get trapped in local minima at later iterations as particles inertia dim. We propose a Competitive PSO (CPSO) to help particles to escape from local minima with a simple implementation that improves swarm's diversity. The model space can be sampled by running the optimizer multiple times and by keeping all the models explored by the swarms in the different runs. A traveltime tomography algorithm based on CPSO is successfully applied on a real 3D data set in the context of induced seismicity.
A population-based evolutionary search approach to the multiple minima problem in de novo protein structure prediction

PubMed Central

2013-01-01

Background Elucidating the native structure of a protein molecule from its sequence of amino acids, a problem known as de novo structure prediction, is a long standing challenge in computational structural biology. Difficulties in silico arise due to the high dimensionality of the protein conformational space and the ruggedness of the associated energy surface. The issue of multiple minima is a particularly troublesome hallmark of energy surfaces probed with current energy functions. In contrast to the true energy surface, these surfaces are weakly-funneled and rich in comparably deep minima populated by non-native structures. For this reason, many algorithms seek to be inclusive and obtain a broad view of the low-energy regions through an ensemble of low-energy (decoy) conformations. Conformational diversity in this ensemble is key to increasing the likelihood that the native structure has been captured. Methods We propose an evolutionary search approach to address the multiple-minima problem in decoy sampling for de novo structure prediction. Two population-based evolutionary search algorithms are presented that follow the basic approach of treating conformations as individuals in an evolving population. Coarse graining and molecular fragment replacement are used to efficiently obtain protein-like child conformations from parents. Potential energy is used both to bias parent selection and determine which subset of parents and children will be retained in the evolving population. The effect on the decoy ensemble of sampling minima directly is measured by additionally mapping a conformation to its nearest local minimum before considering it for retainment. The resulting memetic algorithm thus evolves not just a population of conformations but a population of local minima. Results and conclusions Results show that both algorithms are effective in terms of sampling conformations in proximity of the known native structure. The additional minimization is shown to be key to enhancing sampling capability and obtaining a diverse ensemble of decoy conformations, circumventing premature convergence to sub-optimal regions in the conformational space, and approaching the native structure with proximity that is comparable to state-of-the-art decoy sampling methods. The results are shown to be robust and valid when using two representative state-of-the-art coarse-grained energy functions. PMID:24565020
Evolutionary-inspired probabilistic search for enhancing sampling of local minima in the protein energy surface

PubMed Central

2012-01-01

Background Despite computational challenges, elucidating conformations that a protein system assumes under physiologic conditions for the purpose of biological activity is a central problem in computational structural biology. While these conformations are associated with low energies in the energy surface that underlies the protein conformational space, few existing conformational search algorithms focus on explicitly sampling low-energy local minima in the protein energy surface. Methods This work proposes a novel probabilistic search framework, PLOW, that explicitly samples low-energy local minima in the protein energy surface. The framework combines algorithmic ingredients from evolutionary computation and computational structural biology to effectively explore the subspace of local minima. A greedy local search maps a conformation sampled in conformational space to a nearby local minimum. A perturbation move jumps out of a local minimum to obtain a new starting conformation for the greedy local search. The process repeats in an iterative fashion, resulting in a trajectory-based exploration of the subspace of local minima. Results and conclusions The analysis of PLOW's performance shows that, by navigating only the subspace of local minima, PLOW is able to sample conformations near a protein's native structure, either more effectively or as well as state-of-the-art methods that focus on reproducing the native structure for a protein system. Analysis of the actual subspace of local minima shows that PLOW samples this subspace more effectively that a naive sampling approach. Additional theoretical analysis reveals that the perturbation function employed by PLOW is key to its ability to sample a diverse set of low-energy conformations. This analysis also suggests directions for further research and novel applications for the proposed framework. PMID:22759582
When Gravity Fails: Local Search Topology

NASA Technical Reports Server (NTRS)

Frank, Jeremy; Cheeseman, Peter; Stutz, John; Lau, Sonie (Technical Monitor)

1997-01-01

Local search algorithms for combinatorial search problems frequently encounter a sequence of states in which it is impossible to improve the value of the objective function; moves through these regions, called {\\em plateau moves), dominate the time spent in local search. We analyze and characterize {\\em plateaus) for three different classes of randomly generated Boolean Satisfiability problems. We identify several interesting features of plateaus that impact the performance of local search algorithms. We show that local minima tend to be small but occasionally may be very large. We also show that local minima can be escaped without unsatisfying a large number of clauses, but that systematically searching for an escape route may be computationally expensive if the local minimum is large. We show that plateaus with exits, called benches, tend to be much larger than minima, and that some benches have very few exit states which local search can use to escape. We show that the solutions (i.e. global minima) of randomly generated problem instances form clusters, which behave similarly to local minima. We revisit several enhancements of local search algorithms and explain their performance in light of our results. Finally we discuss strategies for creating the next generation of local search algorithms.
Simulated annealing in orbital flight planning

NASA Technical Reports Server (NTRS)

Soller, Jeffrey

1990-01-01

Simulated annealing is used to solve a minimum fuel trajectory problem in the space station environment. The environment is unique because the space station will define the first true multivehicle environment in space. The optimization yields surfaces which are potentially complex, with multiple local minima. Because of the likelihood of these local minima, descent techniques are unable to offer robust solutions. Other deterministic optimization techniques were explored without success. The simulated annealing optimization is capable of identifying a minimum-fuel, two-burn trajectory subject to four constraints. Furthermore, the computational efforts involved in the optimization are such that missions could be planned on board the space station. Potential applications could include the on-site planning of rendezvous with a target craft of the emergency rescue of an astronaut. Future research will include multiwaypoint maneuvers, using a knowledge base to guide the optimization.
A strategy to find minimal energy nanocluster structures.

PubMed

Rogan, José; Varas, Alejandro; Valdivia, Juan Alejandro; Kiwi, Miguel

2013-11-05

An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods. Copyright © 2013 Wiley Periodicals, Inc.
Local Minima Free Parameterized Appearance Models

PubMed Central

Nguyen, Minh Hoai; De la Torre, Fernando

2010-01-01

Parameterized Appearance Models (PAMs) (e.g. Eigentracking, Active Appearance Models, Morphable Models) are commonly used to model the appearance and shape variation of objects in images. While PAMs have numerous advantages relative to alternate approaches, they have at least two drawbacks. First, they are especially prone to local minima in the fitting process. Second, often few if any of the local minima of the cost function correspond to acceptable solutions. To solve these problems, this paper proposes a method to learn a cost function by explicitly optimizing that the local minima occur at and only at the places corresponding to the correct fitting parameters. To the best of our knowledge, this is the first paper to address the problem of learning a cost function to explicitly model local properties of the error surface to fit PAMs. Synthetic and real examples show improvement in alignment performance in comparison with traditional approaches. PMID:21804750
Optimizer convergence and local minima errors and their clinical importance

NASA Astrophysics Data System (ADS)

Jeraj, Robert; Wu, Chuan; Mackie, Thomas R.

2003-09-01

Two of the errors common in the inverse treatment planning optimization have been investigated. The first error is the optimizer convergence error, which appears because of non-perfect convergence to the global or local solution, usually caused by a non-zero stopping criterion. The second error is the local minima error, which occurs when the objective function is not convex and/or the feasible solution space is not convex. The magnitude of the errors, their relative importance in comparison to other errors as well as their clinical significance in terms of tumour control probability (TCP) and normal tissue complication probability (NTCP) were investigated. Two inherently different optimizers, a stochastic simulated annealing and deterministic gradient method were compared on a clinical example. It was found that for typical optimization the optimizer convergence errors are rather small, especially compared to other convergence errors, e.g., convergence errors due to inaccuracy of the current dose calculation algorithms. This indicates that stopping criteria could often be relaxed leading into optimization speed-ups. The local minima errors were also found to be relatively small and typically in the range of the dose calculation convergence errors. Even for the cases where significantly higher objective function scores were obtained the local minima errors were not significantly higher. Clinical evaluation of the optimizer convergence error showed good correlation between the convergence of the clinical TCP or NTCP measures and convergence of the physical dose distribution. On the other hand, the local minima errors resulted in significantly different TCP or NTCP values (up to a factor of 2) indicating clinical importance of the local minima produced by physical optimization.
Optimizer convergence and local minima errors and their clinical importance.

PubMed

Jeraj, Robert; Wu, Chuan; Mackie, Thomas R

2003-09-07

Two of the errors common in the inverse treatment planning optimization have been investigated. The first error is the optimizer convergence error, which appears because of non-perfect convergence to the global or local solution, usually caused by a non-zero stopping criterion. The second error is the local minima error, which occurs when the objective function is not convex and/or the feasible solution space is not convex. The magnitude of the errors, their relative importance in comparison to other errors as well as their clinical significance in terms of tumour control probability (TCP) and normal tissue complication probability (NTCP) were investigated. Two inherently different optimizers, a stochastic simulated annealing and deterministic gradient method were compared on a clinical example. It was found that for typical optimization the optimizer convergence errors are rather small, especially compared to other convergence errors, e.g., convergence errors due to inaccuracy of the current dose calculation algorithms. This indicates that stopping criteria could often be relaxed leading into optimization speed-ups. The local minima errors were also found to be relatively small and typically in the range of the dose calculation convergence errors. Even for the cases where significantly higher objective function scores were obtained the local minima errors were not significantly higher. Clinical evaluation of the optimizer convergence error showed good correlation between the convergence of the clinical TCP or NTCP measures and convergence of the physical dose distribution. On the other hand, the local minima errors resulted in significantly different TCP or NTCP values (up to a factor of 2) indicating clinical importance of the local minima produced by physical optimization.
Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics.

PubMed

Galvelis, Raimondas; Sugita, Yuji

2017-06-13

The free energy calculations of complex chemical and biological systems with molecular dynamics (MD) are inefficient due to multiple local minima separated by high-energy barriers. The minima can be escaped using an enhanced sampling method such as metadynamics, which apply bias (i.e., importance sampling) along a set of collective variables (CV), but the maximum number of CVs (or dimensions) is severely limited. We propose a high-dimensional bias potential method (NN2B) based on two machine learning algorithms: the nearest neighbor density estimator (NNDE) and the artificial neural network (ANN) for the bias potential approximation. The bias potential is constructed iteratively from short biased MD simulations accounting for correlation among CVs. Our method is capable of achieving ergodic sampling and calculating free energy of polypeptides with up to 8-dimensional bias potential.
Restricted random search method based on taboo search in the multiple minima problem

NASA Astrophysics Data System (ADS)

Hong, Seung Do; Jhon, Mu Shik

1997-03-01

The restricted random search method is proposed as a simple Monte Carlo sampling method to search minima fast in the multiple minima problem. This method is based on taboo search applied recently to continuous test functions. The concept of the taboo region instead of the taboo list is used and therefore the sampling of a region near an old configuration is restricted in this method. This method is applied to 2-dimensional test functions and the argon clusters. This method is found to be a practical and efficient method to search near-global configurations of test functions and the argon clusters.
Fast Recall for Complex-Valued Hopfield Neural Networks with Projection Rules.

PubMed

Kobayashi, Masaki

2017-01-01

Many models of neural networks have been extended to complex-valued neural networks. A complex-valued Hopfield neural network (CHNN) is a complex-valued version of a Hopfield neural network. Complex-valued neurons can represent multistates, and CHNNs are available for the storage of multilevel data, such as gray-scale images. The CHNNs are often trapped into the local minima, and their noise tolerance is low. Lee improved the noise tolerance of the CHNNs by detecting and exiting the local minima. In the present work, we propose a new recall algorithm that eliminates the local minima. We show that our proposed recall algorithm not only accelerated the recall but also improved the noise tolerance through computer simulations.
Inherent structures of crystalline pentacene

NASA Astrophysics Data System (ADS)

Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Girlando, Alberto

2003-01-01

Using a quasi-Monte Carlo scheme, we search the potential energy surface of crystalline pentacene to sample its local minima, which represent the "inherent" structures, i.e., the possible configurations of mechanical equilibrium. The system is described in terms of rigid molecules interacting through a standard atom-atom potential model. Several hundreds of distinct minima are encountered, with a surprising variety of structural arrangements. We find that deep minima are easily accessible because they exhibit a favorable energy distribution and their attraction basins tend to be wide. Thanks to these features of the potential surface, the localization the global minimum becomes entirely feasible, allowing reliable a priori predictions of the crystallographic structures. The results for pentacene are very satisfactory. In fact, the two deepest minima correspond to the structures of the two known experimental polymorphs, which are described correctly. Further polymorphs are also likely to exist.
CALIBRATING NON-CONVEX PENALIZED REGRESSION IN ULTRA-HIGH DIMENSION.

PubMed

Wang, Lan; Kim, Yongdai; Li, Runze

2013-10-01

We investigate high-dimensional non-convex penalized regression, where the number of covariates may grow at an exponential rate. Although recent asymptotic theory established that there exists a local minimum possessing the oracle property under general conditions, it is still largely an open problem how to identify the oracle estimator among potentially multiple local minima. There are two main obstacles: (1) due to the presence of multiple minima, the solution path is nonunique and is not guaranteed to contain the oracle estimator; (2) even if a solution path is known to contain the oracle estimator, the optimal tuning parameter depends on many unknown factors and is hard to estimate. To address these two challenging issues, we first prove that an easy-to-calculate calibrated CCCP algorithm produces a consistent solution path which contains the oracle estimator with probability approaching one. Furthermore, we propose a high-dimensional BIC criterion and show that it can be applied to the solution path to select the optimal tuning parameter which asymptotically identifies the oracle estimator. The theory for a general class of non-convex penalties in the ultra-high dimensional setup is established when the random errors follow the sub-Gaussian distribution. Monte Carlo studies confirm that the calibrated CCCP algorithm combined with the proposed high-dimensional BIC has desirable performance in identifying the underlying sparsity pattern for high-dimensional data analysis.

CALIBRATING NON-CONVEX PENALIZED REGRESSION IN ULTRA-HIGH DIMENSION

PubMed Central

Wang, Lan; Kim, Yongdai; Li, Runze

2014-01-01

We investigate high-dimensional non-convex penalized regression, where the number of covariates may grow at an exponential rate. Although recent asymptotic theory established that there exists a local minimum possessing the oracle property under general conditions, it is still largely an open problem how to identify the oracle estimator among potentially multiple local minima. There are two main obstacles: (1) due to the presence of multiple minima, the solution path is nonunique and is not guaranteed to contain the oracle estimator; (2) even if a solution path is known to contain the oracle estimator, the optimal tuning parameter depends on many unknown factors and is hard to estimate. To address these two challenging issues, we first prove that an easy-to-calculate calibrated CCCP algorithm produces a consistent solution path which contains the oracle estimator with probability approaching one. Furthermore, we propose a high-dimensional BIC criterion and show that it can be applied to the solution path to select the optimal tuning parameter which asymptotically identifies the oracle estimator. The theory for a general class of non-convex penalties in the ultra-high dimensional setup is established when the random errors follow the sub-Gaussian distribution. Monte Carlo studies confirm that the calibrated CCCP algorithm combined with the proposed high-dimensional BIC has desirable performance in identifying the underlying sparsity pattern for high-dimensional data analysis. PMID:24948843
Energy landscapes and properties of biomolecules.

PubMed

Wales, David J

2005-11-09

Thermodynamic and dynamic properties of biomolecules can be calculated using a coarse-grained approach based upon sampling stationary points of the underlying potential energy surface. The superposition approximation provides an overall partition function as a sum of contributions from the local minima, and hence functions such as internal energy, entropy, free energy and the heat capacity. To obtain rates we must also sample transition states that link the local minima, and the discrete path sampling method provides a systematic means to achieve this goal. A coarse-grained picture is also helpful in locating the global minimum using the basin-hopping approach. Here we can exploit a fictitious dynamics between the basins of attraction of local minima, since the objective is to find the lowest minimum, rather than to reproduce the thermodynamics or dynamics.
A Possible Physiological Basis for the Discontinuity of Consciousness

PubMed Central

Pockett, Susan; Brennan, Barry J.; Bold, Gary E. J.; Holmes, Mark D.

2011-01-01

A comparison is made between the frequency of local minima in the analytic power (AP) of intracranial EEG (ECoG) from waking and unconscious human subjects and the frequency of putative frames of consciousness reported in earlier psychological literature. In ECoG from unconscious subjects, the frequency of deep minima in AP is found to be a linear function of bandwidth. In contrast, in ECoG from conscious subjects, the bandwidth/minima-frequency curve saturates or plateaus at minima frequencies similar to the frequencies of previously reported frames of consciousness. This result is consistent with the hypothesis that local minima in AP may act as the shutter in a cinematographic model of consciousness. The fact that artificially generated samples of black noise with power spectra similar to ECoG data give similar results in the analyses above suggests that the discontinuous nature of consciousness is not due to some specifically biological factor, but is simply a consequence of the physical properties of the 1/f (aka power law) oscillations that are widely found in nature. PMID:22203811
Robust Multiple Linear Regression.

DTIC Science & Technology

1982-12-01

difficulty, but it might have more solutions corresponding to local minima. Influence Function of M-Estimates The influence function describes the effect...distributionn n function. In case of M-Estimates the influence function was found to be pro- portional to and given as T(X F)) " C(xpF,T) = .(X.T(F) F(dx...where the inverse of any distribution function F is defined in the usual way as F- (s) = inf{x IF(x) > s) 0<sə Influence Function of L-Estimates In a
Mathematics of gravitational lensing: multiple imaging and magnification

NASA Astrophysics Data System (ADS)

Petters, A. O.; Werner, M. C.

2010-09-01

The mathematical theory of gravitational lensing has revealed many generic and global properties. Beginning with multiple imaging, we review Morse-theoretic image counting formulas and lower bound results, and complex-algebraic upper bounds in the case of single and multiple lens planes. We discuss recent advances in the mathematics of stochastic lensing, discussing a general formula for the global expected number of minimum lensed images as well as asymptotic formulas for the probability densities of the microlensing random time delay functions, random lensing maps, and random shear, and an asymptotic expression for the global expected number of micro-minima. Multiple imaging in optical geometry and a spacetime setting are treated. We review global magnification relation results for model-dependent scenarios and cover recent developments on universal local magnification relations for higher order caustics.
Rapid sampling of local minima in protein energy surface and effective reduction through a multi-objective filter

PubMed Central

2013-01-01

Background Many problems in protein modeling require obtaining a discrete representation of the protein conformational space as an ensemble of conformations. In ab-initio structure prediction, in particular, where the goal is to predict the native structure of a protein chain given its amino-acid sequence, the ensemble needs to satisfy energetic constraints. Given the thermodynamic hypothesis, an effective ensemble contains low-energy conformations which are similar to the native structure. The high-dimensionality of the conformational space and the ruggedness of the underlying energy surface currently make it very difficult to obtain such an ensemble. Recent studies have proposed that Basin Hopping is a promising probabilistic search framework to obtain a discrete representation of the protein energy surface in terms of local minima. Basin Hopping performs a series of structural perturbations followed by energy minimizations with the goal of hopping between nearby energy minima. This approach has been shown to be effective in obtaining conformations near the native structure for small systems. Recent work by us has extended this framework to larger systems through employment of the molecular fragment replacement technique, resulting in rapid sampling of large ensembles. Methods This paper investigates the algorithmic components in Basin Hopping to both understand and control their effect on the sampling of near-native minima. Realizing that such an ensemble is reduced before further refinement in full ab-initio protocols, we take an additional step and analyze the quality of the ensemble retained by ensemble reduction techniques. We propose a novel multi-objective technique based on the Pareto front to filter the ensemble of sampled local minima. Results and conclusions We show that controlling the magnitude of the perturbation allows directly controlling the distance between consecutively-sampled local minima and, in turn, steering the exploration towards conformations near the native structure. For the minimization step, we show that the addition of Metropolis Monte Carlo-based minimization is no more effective than a simple greedy search. Finally, we show that the size of the ensemble of sampled local minima can be effectively and efficiently reduced by a multi-objective filter to obtain a simpler representation of the probed energy surface. PMID:24564970
Comparison of PSF maxima and minima of multiple annuli coded aperture (MACA) and complementary multiple annuli coded aperture (CMACA) systems

NASA Astrophysics Data System (ADS)

Ratnam, Challa; Lakshmana Rao, Vadlamudi; Lachaa Goud, Sivagouni

2006-10-01

In the present paper, and a series of papers to follow, the Fourier analytical properties of multiple annuli coded aperture (MACA) and complementary multiple annuli coded aperture (CMACA) systems are investigated. First, the transmission function for MACA and CMACA is derived using Fourier methods and, based on the Fresnel-Kirchoff diffraction theory, the formulae for the point spread function are formulated. The PSF maxima and minima are calculated for both the MACA and CMACA systems. The dependence of these properties on the number of zones is studied and reported in this paper.
Quantum tomography for collider physics: illustrations with lepton-pair production

NASA Astrophysics Data System (ADS)

Martens, John C.; Ralston, John P.; Takaki, J. D. Tapia

2018-01-01

Quantum tomography is a method to experimentally extract all that is observable about a quantum mechanical system. We introduce quantum tomography to collider physics with the illustration of the angular distribution of lepton pairs. The tomographic method bypasses much of the field-theoretic formalism to concentrate on what can be observed with experimental data. We provide a practical, experimentally driven guide to model-independent analysis using density matrices at every step. Comparison with traditional methods of analyzing angular correlations of inclusive reactions finds many advantages in the tomographic method, which include manifest Lorentz covariance, direct incorporation of positivity constraints, exhaustively complete polarization information, and new invariants free from frame conventions. For example, experimental data can determine the entanglement entropy of the production process. We give reproducible numerical examples and provide a supplemental standalone computer code that implements the procedure. We also highlight a property of complex positivity that guarantees in a least-squares type fit that a local minimum of a χ 2 statistic will be a global minimum: There are no isolated local minima. This property with an automated implementation of positivity promises to mitigate issues relating to multiple minima and convention dependence that have been problematic in previous work on angular distributions.
Effect of local minima on adiabatic quantum optimization.

PubMed

Amin, M H S

2008-04-04

We present a perturbative method to estimate the spectral gap for adiabatic quantum optimization, based on the structure of the energy levels in the problem Hamiltonian. We show that, for problems that have an exponentially large number of local minima close to the global minimum, the gap becomes exponentially small making the computation time exponentially long. The quantum advantage of adiabatic quantum computation may then be accessed only via the local adiabatic evolution, which requires phase coherence throughout the evolution and knowledge of the spectrum. Such problems, therefore, are not suitable for adiabatic quantum computation.
WS-BP: An efficient wolf search based back-propagation algorithm

NASA Astrophysics Data System (ADS)

Nawi, Nazri Mohd; Rehman, M. Z.; Khan, Abdullah

2015-05-01

Wolf Search (WS) is a heuristic based optimization algorithm. Inspired by the preying and survival capabilities of the wolves, this algorithm is highly capable to search large spaces in the candidate solutions. This paper investigates the use of WS algorithm in combination with back-propagation neural network (BPNN) algorithm to overcome the local minima problem and to improve convergence in gradient descent. The performance of the proposed Wolf Search based Back-Propagation (WS-BP) algorithm is compared with Artificial Bee Colony Back-Propagation (ABC-BP), Bat Based Back-Propagation (Bat-BP), and conventional BPNN algorithms. Specifically, OR and XOR datasets are used for training the network. The simulation results show that the WS-BP algorithm effectively avoids the local minima and converge to global minima.
Screw dislocation-induced growth spirals as emissive exciton localization centers in Al-rich AlGaN/AlN quantum wells

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

Funato, Mitsuru, E-mail: funato@kuee.kyoto-u.ac.jp; Banal, Ryan G.; Kawakami, Yoichi

2015-11-15

Screw dislocations in Al-rich AlGaN/AlN quantum wells cause growth spirals with an enhanced Ga incorporation, which create potential minima. Although screw dislocations and their surrounding potential minima suggest non-radiative recombination processes within growth spirals, in reality, screw dislocations are not major non-radiative sinks for carriers. Consequently, carriers localized within growth spirals recombine radiatively without being captured by non-radiative recombination centers, resulting in intense emissions from growth spirals.
Tight-binding approach to overdamped Brownian motion on a bichromatic periodic potential.

PubMed

Nguyen, P T T; Challis, K J; Jack, M W

2016-02-01

We present a theoretical treatment of overdamped Brownian motion on a time-independent bichromatic periodic potential with spatially fast- and slow-changing components. In our approach, we generalize the Wannier basis commonly used in the analysis of periodic systems to define a basis of S states that are localized at local minima of the potential. We demonstrate that the S states are orthonormal and complete on the length scale of the periodicity of the fast-changing potential, and we use the S-state basis to transform the continuous Smoluchowski equation for the system to a discrete master equation describing hopping between local minima. We identify the parameter regime where the master equation description is valid and show that the interwell hopping rates are well approximated by Kramers' escape rate in the limit of deep potential minima. Finally, we use the master equation to explore the system dynamics and determine the drift and diffusion for the system.
Sampling the energy landscape of Pt13 with metadynamics

NASA Astrophysics Data System (ADS)

Pavan, Luca; Di Paola, Cono; Baletto, Francesca

2013-02-01

The potential energy surface of a metallic nanoparticle formed by 13 atoms of platinum is efficiently explored using metadynamics in combination with empirical potential molecular dynamics. The scenario obtained is wider and more complex of what was previously reported: more than thirty independent energy basins are found, corresponding to different local minima of Pt. It is demonstrated that in almost all the cases these motifs are local minima even at ab-initio level, hence proving the effectiveness of the method to sample the energy landscape. A classification of the minima in structural families is proposed, and a discussion regarding the shape and the connections between energy basins is reported. ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters, edited by Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle.
Analyzing structural variations along strike in a deep-water thrust belt

NASA Astrophysics Data System (ADS)

Totake, Yukitsugu; Butler, Robert W. H.; Bond, Clare E.; Aziz, Aznan

2018-03-01

We characterize a deep-water fold-thrust arrays imaged by a high-resolution 3D seismic dataset in the offshore NW Borneo, Malaysia, to understand the kinematics behind spatial arrangement of structural variations throughout the fold-thrust system. The seismic volume used covers two sub-parallel fold trains associated with a series of fore-thrusts and back-thrusts. We measured fault heave, shortening value, fold geometries (forelimb dip, interlimb angle and crest depth) along strike in individual fold trains. Heave plot on strike projection allows to identify individual thrust segments showing semi-elliptical to triangular to bimodal patterns, and linkages of these segments. The linkage sites are marked by local minima in cumulative heave. These local heave minima are compensated by additional structures, such as small imbricate thrusts and tight folds indicated by large forelimb dip and small interlimb angle. Complementary profiles of the shortening amount for the two fold trains result in smoother gradient of total shortening across the structures. We interpret this reflects kinematic interaction between two fold-thrust trains. This type of along-strike variation analysis provides comprehensive understanding of a fold-thrust system and may provide an interpretative strategy for inferring the presence of complex multiple faults in less well-imaged parts of seismic volumes.
Exploratory Bifactor Analysis: The Schmid-Leiman Orthogonalization and Jennrich-Bentler Analytic Rotations

PubMed Central

Mansolf, Maxwell; Reise, Steven P.

2017-01-01

Analytic bifactor rotations (Jennrich & Bentler, 2011, 2012) have been recently developed and made generally available, but are not well understood. The Jennrich-Bentler analytic bifactor rotations (bi-quartimin and bi-geomin) are an alternative to, and arguably an improvement upon, the less technically sophisticated Schmid-Leiman orthogonalization (Schmid & Leiman, 1957). We review the technical details that underlie the Schmid-Leiman and Jennrich-Bentler bifactor rotations, using simulated data structures to illustrate important features and limitations. For the Schmid-Leiman, we review the problem of inaccurate parameter estimates caused by the linear dependencies, sometimes called “proportionality constraints,” that are required to expand a p correlated factors solution into a (p+1) (bi)factor space. We also review the complexities involved when the data depart from perfect cluster structure (e.g., item cross-loading on group factors). For the Jennrich-Bentler rotations, we describe problems in parameter estimation caused by departures from perfect cluster structure. In addition, we illustrate the related problems of: (a) solutions that are not invariant under different starting values (i.e., local minima problems); and, (b) group factors collapsing onto the general factor. Recommendations are made for substantive researchers including examining all local minima and applying multiple exploratory techniques in an effort to identify an accurate model. PMID:27612521
A Change in the Solar He II EUV Global Network Structure as an Indicator of the Geo-Effectiveness of Solar Minima

NASA Technical Reports Server (NTRS)

Didkovsky, L.; Gurman, J. B.

2013-01-01

Solar activity during 2007 - 2009 was very low, causing anomalously low thermospheric density. A comparison of solar extreme ultraviolet (EUV) irradiance in the He II spectral band (26 to 34 nm) from the Solar Extreme ultraviolet Monitor (SEM), one of instruments on the Charge Element and Isotope Analysis System (CELIAS) on board the Solar and Heliospheric Observatory (SOHO) for the two latest solar minima showed a decrease of the absolute irradiance of about 15 +/- 6 % during the solar minimum between Cycles 23 and 24 compared with the Cycle 22/23 minimum when a yearly running-mean filter was used. We found that some local, shorter-term minima including those with the same absolute EUV flux in the SEM spectral band show a higher concentration of spatial power in the global network structure from the 30.4 nm SOHO/Extreme ultraviolet Imaging Telescope (EIT) images for the local minimum of 1996 compared with the minima of 2008 - 2011.We interpret this higher concentration of spatial power in the transition region's global network structure as a larger number of larger-area features on the solar disk. These changes in the global network structure during solar minima may characterize, in part, the geo-effectiveness of the solar He II EUV irradiance in addition to the estimations based on its absolute levels.
Energy Landscape of Social Balance

NASA Astrophysics Data System (ADS)

Marvel, Seth A.; Strogatz, Steven H.; Kleinberg, Jon M.

2009-11-01

We model a close-knit community of friends and enemies as a fully connected network with positive and negative signs on its edges. Theories from social psychology suggest that certain sign patterns are more stable than others. This notion of social “balance” allows us to define an energy landscape for such networks. Its structure is complex: numerical experiments reveal a landscape dimpled with local minima of widely varying energy levels. We derive rigorous bounds on the energies of these local minima and prove that they have a modular structure that can be used to classify them.
Lone pairs: an electrostatic viewpoint.

PubMed

Kumar, Anmol; Gadre, Shridhar R; Mohan, Neetha; Suresh, Cherumuttathu H

2014-01-16

A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as π bonds). A comparative study of lone pairs as depicted by various other scalar fields such as the Laplacian of electron density and electron localization function is made. Further, an attempt has been made to generalize the definition of lone pairs to the case of cations.
Energy landscape of social balance.

PubMed

Marvel, Seth A; Strogatz, Steven H; Kleinberg, Jon M

2009-11-06

We model a close-knit community of friends and enemies as a fully connected network with positive and negative signs on its edges. Theories from social psychology suggest that certain sign patterns are more stable than others. This notion of social "balance" allows us to define an energy landscape for such networks. Its structure is complex: numerical experiments reveal a landscape dimpled with local minima of widely varying energy levels. We derive rigorous bounds on the energies of these local minima and prove that they have a modular structure that can be used to classify them.
Shape Optimization of Cylindrical Shell for Interior Noise

NASA Technical Reports Server (NTRS)

Robinson, Jay H.

1999-01-01

In this paper an analytic method is used to solve for the cross spectral density of the interior acoustic response of a cylinder with nonuniform thickness subjected to turbulent boundary layer excitation. The cylinder is of honeycomb core construction with the thickness of the core material expressed as a cosine series in the circumferential direction. The coefficients of this series are used as the design variable in the optimization study. The objective function is the space and frequency averaged acoustic response. Results confirm the presence of multiple local minima as previously reported and demonstrate the potential for modest noise reduction.

Energy-switching potential energy surface for ground-state C3

NASA Astrophysics Data System (ADS)

Rocha, C. M. R.; Varandas, A. J. C.

2018-05-01

The multiple energy switching scheme [J. Chem. Phys. 119 (2003) 2596] has been used to improve the double many-body expansion (DMBE II) potential energy surface of C3 near its linear global minima by morphing it with an accurate Taylor-series expansion [J. Chem. Phys. 144 (2016) 044307]. The final ES form attains the accuracy of the local form in reproducing the rovibrational spectrum of C3 while keeping unaltered all key attributes of the original DMBE II, namely conical intersection seams and dissociative channels. The ES form is therefore commended for adiabatic spectroscopic and reaction dynamics studies.
An optimization approach for observation association with systemic uncertainty applied to electro-optical systems

NASA Astrophysics Data System (ADS)

Worthy, Johnny L.; Holzinger, Marcus J.; Scheeres, Daniel J.

2018-06-01

The observation to observation measurement association problem for dynamical systems can be addressed by determining if the uncertain admissible regions produced from each observation have one or more points of intersection in state space. An observation association method is developed which uses an optimization based approach to identify local Mahalanobis distance minima in state space between two uncertain admissible regions. A binary hypothesis test with a selected false alarm rate is used to assess the probability that an intersection exists at the point(s) of minimum distance. The systemic uncertainties, such as measurement uncertainties, timing errors, and other parameter errors, define a distribution about a state estimate located at the local Mahalanobis distance minima. If local minima do not exist, then the observations are not associated. The proposed method utilizes an optimization approach defined on a reduced dimension state space to reduce the computational load of the algorithm. The efficacy and efficiency of the proposed method is demonstrated on observation data collected from the Georgia Tech Space Object Research Telescope.
A Hough Transform Global Probabilistic Approach to Multiple-Subject Diffusion MRI Tractography

PubMed Central

Aganj, Iman; Lenglet, Christophe; Jahanshad, Neda; Yacoub, Essa; Harel, Noam; Thompson, Paul M.; Sapiro, Guillermo

2011-01-01

A global probabilistic fiber tracking approach based on the voting process provided by the Hough transform is introduced in this work. The proposed framework tests candidate 3D curves in the volume, assigning to each one a score computed from the diffusion images, and then selects the curves with the highest scores as the potential anatomical connections. The algorithm avoids local minima by performing an exhaustive search at the desired resolution. The technique is easily extended to multiple subjects, considering a single representative volume where the registered high-angular resolution diffusion images (HARDI) from all the subjects are non-linearly combined, thereby obtaining population-representative tracts. The tractography algorithm is run only once for the multiple subjects, and no tract alignment is necessary. We present experimental results on HARDI volumes, ranging from simulated and 1.5T physical phantoms to 7T and 4T human brain and 7T monkey brain datasets. PMID:21376655
Total variation regularization for seismic waveform inversion using an adaptive primal dual hybrid gradient method

NASA Astrophysics Data System (ADS)

Yong, Peng; Liao, Wenyuan; Huang, Jianping; Li, Zhenchuan

2018-04-01

Full waveform inversion is an effective tool for recovering the properties of the Earth from seismograms. However, it suffers from local minima caused mainly by the limited accuracy of the starting model and the lack of a low-frequency component in the seismic data. Because of the high velocity contrast between salt and sediment, the relation between the waveform and velocity perturbation is strongly nonlinear. Therefore, salt inversion can easily get trapped in the local minima. Since the velocity of salt is nearly constant, we can make the most of this characteristic with total variation regularization to mitigate the local minima. In this paper, we develop an adaptive primal dual hybrid gradient method to implement total variation regularization by projecting the solution onto a total variation norm constrained convex set, through which the total variation norm constraint is satisfied at every model iteration. The smooth background velocities are first inverted and the perturbations are gradually obtained by successively relaxing the total variation norm constraints. Numerical experiment of the projection of the BP model onto the intersection of the total variation norm and box constraints has demonstrated the accuracy and efficiency of our adaptive primal dual hybrid gradient method. A workflow is designed to recover complex salt structures in the BP 2004 model and the 2D SEG/EAGE salt model, starting from a linear gradient model without using low-frequency data below 3 Hz. The salt inversion processes demonstrate that wavefield reconstruction inversion with a total variation norm and box constraints is able to overcome local minima and inverts the complex salt velocity layer by layer.
Phase retrieval in generalized optical interferometry systems.

PubMed

Farriss, Wesley E; Fienup, James R; Malhotra, Tanya; Vamivakas, A Nick

2018-02-05

Modal analysis of an optical field via generalized interferometry (GI) is a novel technique that treats said field as a linear superposition of transverse modes and recovers the amplitudes of modal weighting coefficients. We use phase retrieval by nonlinear optimization to recover the phase of these modal weighting coefficients. Information diversity increases the robustness of the algorithm by better constraining the solution. Additionally, multiple sets of random starting phase values assist the algorithm in overcoming local minima. The algorithm was able to recover nearly all coefficient phases for simulated fields consisting of up to 21 superpositioned Hermite Gaussian modes from simulated data and proved to be resilient to shot noise.
Minimum noise impact aircraft trajectories

NASA Technical Reports Server (NTRS)

Jacobson, I. D.; Melton, R. G.

1981-01-01

Numerical optimization is used to compute the optimum flight paths, based upon a parametric form that implicitly includes some of the problem restrictions. The other constraints are formulated as penalties in the cost function. Various aircraft on multiple trajectores (landing and takeoff) can be considered. The modular design employed allows for the substitution of alternate models of the population distribution, aircraft noise, flight paths, and annoyance, or for the addition of other features (e.g., fuel consumption) in the cost function. A reduction in the required amount of searching over local minima was achieved through use of the presence of statistical lateral dispersion in the flight paths.
Dimensional oscillation. A fast variation of energy embedding gives good results with the AMBER potential energy function.

PubMed

Snow, M E; Crippen, G M

1991-08-01

The structure of the AMBER potential energy surface of the cyclic tetrapeptide cyclotetrasarcosyl is analyzed as a function of the dimensionality of coordinate space. It is found that the number of local energy minima decreases as the dimensionality of the space increases until some limit at which point equipotential subspaces appear. The applicability of energy embedding methods to finding global energy minima in this type of energy-conformation space is explored. Dimensional oscillation, a computationally fast variant of energy embedding is introduced and found to sample conformation space widely and to do a good job of finding global and near-global energy minima.
Fractional quantization of the magnetic flux in cylindrical unconventional superconductors.

PubMed

Loder, F; Kampf, A P; Kopp, T

2013-07-26

The magnetic flux threading a conventional superconducting ring is typically quantized in units of Φ0=hc/2e. The factor of 2 in the denominator of Φ0 originates from the existence of two different types of pairing states with minima of the free energy at even and odd multiples of Φ0. Here we show that spatially modulated pairing states exist with energy minima at fractional flux values, in particular, at multiples of Φ0/2. In such states, condensates with different center-of-mass momenta of the Cooper pairs coexist. The proposed mechanism for fractional flux quantization is discussed in the context of cuprate superconductors, where hc/4e flux periodicities were observed.
An Atlas of O-C Diagrams of Eclipsing Binary Stars

NASA Astrophysics Data System (ADS)

Kreiner, Jerzy M.; Kim, Chun-Hwey; Nha, Il-Seong

The Atlas contains data for 1,138 eclipsing binaries represented by 91,798 minima timings, collected from the usual international and local journals, observatory publications and unpublished minima. Among this source material there is a considerable representation of amateur astronomers. Some timings were found in the card-index catalogue of the Astronomical Observatory of the Jagiellonian University, Cracow. Stars were included in the Atlas provided that they satisfied 3 criteria: (1) at least 20 minima had been times; (2) these minima spanned at least 2,500 cycles; and (3) the 2,500 cycles represented no fewer than 40 years. Some additional stars not strictly satisfying these criteria were also included if useful information was available. For each star, the Atlas contains the (O-C) diagram calculated by the authors and a table of general information containing: binary characteristics; assorted catalogue numbers; the statistics of the collected minima timings; the light elements (light ephemeris); comments and literature references. All of the data and diagrams in the Atlas are also available in electronic form on the Internet at http://www.as.ap.krakow.pl/o- c".
Conformational Sampling of a Biomolecular Rugged Energy Landscape.

PubMed

Rydzewski, Jakub; Jakubowski, Rafal; Nicosia, Giuseppe; Nowak, Wieslaw

2018-01-01

The protein structure refinement using conformational sampling is important in hitherto protein studies. In this paper, we examined the protein structure refinement by means of potential energy minimization using immune computing as a method of sampling conformations. The method was tested on the x-ray structure and 30 decoys of the mutant of [Leu]Enkephalin, a paradigmatic example of the biomolecular multiple-minima problem. In order to score the refined conformations, we used a standard potential energy function with the OPLSAA force field. The effectiveness of the search was assessed using a variety of methods. The robustness of sampling was checked by the energy yield function which measures quantitatively the number of the peptide decoys residing in an energetic funnel. Furthermore, the potential energy-dependent Pareto fronts were calculated to elucidate dissimilarities between peptide conformations and the native state as observed by x-ray crystallography. Our results showed that the probed potential energy landscape of [Leu]Enkephalin is self-similar on different metric scales and that the local potential energy minima of the peptide decoys are metastable, thus they can be refined to conformations whose potential energy is decreased by approximately 250 kJ/mol.
Investigation of transition States in bulk and freestanding film polymer glasses.

PubMed

Jain, Tushar S; de Pablo, Juan J

2004-04-16

We have performed transition state searches on the potential energy landscape for bulk and freestanding film polymer glasses and identified connected minima. An analysis of the displacements between minima shows that the sites that undergo the greatest displacement are highly localized in space for both the bulk and the thin-film systems studied. In the case of the thin film, the clusters originate at the surface and penetrate into the center of the film thereby coupling the relaxation in the center of the film to the mobile surface layer. Furthermore, the energy barriers between minima are lower in the thin film than in the bulk system. These findings can rationalize the experimentally observed depression of the glass transition temperature in freestanding polymer films.
Automatic initialization for 3D bone registration

NASA Astrophysics Data System (ADS)

Foroughi, Pezhman; Taylor, Russell H.; Fichtinger, Gabor

2008-03-01

In image-guided bone surgery, sample points collected from the surface of the bone are registered to the preoperative CT model using well-known registration methods such as Iterative Closest Point (ICP). These techniques are generally very sensitive to the initial alignment of the datasets. Poor initialization significantly increases the chances of getting trapped local minima. In order to reduce the risk of local minima, the registration is manually initialized by locating the sample points close to the corresponding points on the CT model. In this paper, we present an automatic initialization method that aligns the sample points collected from the surface of pelvis with CT model of the pelvis. The main idea is to exploit a mean shape of pelvis created from a large number of CT scans as the prior knowledge to guide the initial alignment. The mean shape is constant for all registrations and facilitates the inclusion of application-specific information into the registration process. The CT model is first aligned with the mean shape using the bilateral symmetry of the pelvis and the similarity of multiple projections. The surface points collected using ultrasound are then aligned with the pelvis mean shape. This will, in turn, lead to initial alignment of the sample points with the CT model. The experiments using a dry pelvis and two cadavers show that the method can align the randomly dislocated datasets close enough for successful registration. The standard ICP has been used for final registration of datasets.
Smoothing of cost function leads to faster convergence of neural network learning

NASA Astrophysics Data System (ADS)

Xu, Li-Qun; Hall, Trevor J.

1994-03-01

One of the major problems in supervised learning of neural networks is the inevitable local minima inherent in the cost function f(W,D). This often makes classic gradient-descent-based learning algorithms that calculate the weight updates for each iteration according to (Delta) W(t) equals -(eta) (DOT)$DELwf(W,D) powerless. In this paper we describe a new strategy to solve this problem, which, adaptively, changes the learning rate and manipulates the gradient estimator simultaneously. The idea is to implicitly convert the local- minima-laden cost function f((DOT)) into a sequence of its smoothed versions {f(beta t)}Ttequals1, which, subject to the parameter (beta) t, bears less details at time t equals 1 and gradually more later on, the learning is actually performed on this sequence of functionals. The corresponding smoothed global minima obtained in this way, {Wt}Ttequals1, thus progressively approximate W-the desired global minimum. Experimental results on a nonconvex function minimization problem and a typical neural network learning task are given, analyses and discussions of some important issues are provided.
A Hough transform global probabilistic approach to multiple-subject diffusion MRI tractography.

PubMed

Aganj, Iman; Lenglet, Christophe; Jahanshad, Neda; Yacoub, Essa; Harel, Noam; Thompson, Paul M; Sapiro, Guillermo

2011-08-01

A global probabilistic fiber tracking approach based on the voting process provided by the Hough transform is introduced in this work. The proposed framework tests candidate 3D curves in the volume, assigning to each one a score computed from the diffusion images, and then selects the curves with the highest scores as the potential anatomical connections. The algorithm avoids local minima by performing an exhaustive search at the desired resolution. The technique is easily extended to multiple subjects, considering a single representative volume where the registered high-angular resolution diffusion images (HARDI) from all the subjects are non-linearly combined, thereby obtaining population-representative tracts. The tractography algorithm is run only once for the multiple subjects, and no tract alignment is necessary. We present experimental results on HARDI volumes, ranging from simulated and 1.5T physical phantoms to 7T and 4T human brain and 7T monkey brain datasets. Copyright © 2011 Elsevier B.V. All rights reserved.
Energy landscapes for machine learning

NASA Astrophysics Data System (ADS)

Ballard, Andrew J.; Das, Ritankar; Martiniani, Stefano; Mehta, Dhagash; Sagun, Levent; Stevenson, Jacob D.; Wales, David J.

Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the corresponding machine learning landscape. Methods to explore and visualise molecular potential energy landscapes can be applied to these machine learning landscapes to gain new insight into the solution space involved in training and the nature of the corresponding predictions. In particular, we can define quantities analogous to molecular structure, thermodynamics, and kinetics, and relate these emergent properties to the structure of the underlying landscape. This Perspective aims to describe these analogies with examples from recent applications, and suggest avenues for new interdisciplinary research.
Development and experimentation of LQR/APF guidance and control for autonomous proximity maneuvers of multiple spacecraft

NASA Astrophysics Data System (ADS)

Bevilacqua, R.; Lehmann, T.; Romano, M.

2011-04-01

This work introduces a novel control algorithm for close proximity multiple spacecraft autonomous maneuvers, based on hybrid linear quadratic regulator/artificial potential function (LQR/APF), for applications including autonomous docking, on-orbit assembly and spacecraft servicing. Both theoretical developments and experimental validation of the proposed approach are presented. Fuel consumption is sub-optimized in real-time through re-computation of the LQR at each sample time, while performing collision avoidance through the APF and a high level decisional logic. The underlying LQR/APF controller is integrated with a customized wall-following technique and a decisional logic, overcoming problems such as local minima. The algorithm is experimentally tested on a four spacecraft simulators test bed at the Spacecraft Robotics Laboratory of the Naval Postgraduate School. The metrics to evaluate the control algorithm are: autonomy of the system in making decisions, successful completion of the maneuver, required time, and propellant consumption.
A support vector machine based control application to the experimental three-tank system.

PubMed

Iplikci, Serdar

2010-07-01

This paper presents a support vector machine (SVM) approach to generalized predictive control (GPC) of multiple-input multiple-output (MIMO) nonlinear systems. The possession of higher generalization potential and at the same time avoidance of getting stuck into the local minima have motivated us to employ SVM algorithms for modeling MIMO systems. Based on the SVM model, detailed and compact formulations for calculating predictions and gradient information, which are used in the computation of the optimal control action, are given in the paper. The proposed MIMO SVM-based GPC method has been verified on an experimental three-tank liquid level control system. Experimental results have shown that the proposed method can handle the control task successfully for different reference trajectories. Moreover, a detailed discussion on data gathering, model selection and effects of the control parameters have been given in this paper. 2010 ISA. Published by Elsevier Ltd. All rights reserved.
Enhanced ICP for the Registration of Large-Scale 3D Environment Models: An Experimental Study

PubMed Central

Han, Jianda; Yin, Peng; He, Yuqing; Gu, Feng

2016-01-01

One of the main applications of mobile robots is the large-scale perception of the outdoor environment. One of the main challenges of this application is fusing environmental data obtained by multiple robots, especially heterogeneous robots. This paper proposes an enhanced iterative closest point (ICP) method for the fast and accurate registration of 3D environmental models. First, a hierarchical searching scheme is combined with the octree-based ICP algorithm. Second, an early-warning mechanism is used to perceive the local minimum problem. Third, a heuristic escape scheme based on sampled potential transformation vectors is used to avoid local minima and achieve optimal registration. Experiments involving one unmanned aerial vehicle and one unmanned surface vehicle were conducted to verify the proposed technique. The experimental results were compared with those of normal ICP registration algorithms to demonstrate the superior performance of the proposed method. PMID:26891298
Mean Field Limits for Interacting Diffusions in a Two-Scale Potential

NASA Astrophysics Data System (ADS)

Gomes, S. N.; Pavliotis, G. A.

2018-06-01

In this paper, we study the combined mean field and homogenization limits for a system of weakly interacting diffusions moving in a two-scale, locally periodic confining potential, of the form considered in Duncan et al. (Brownian motion in an N-scale periodic potential, arXiv:1605.05854, 2016b). We show that, although the mean field and homogenization limits commute for finite times, they do not, in general, commute in the long time limit. In particular, the bifurcation diagrams for the stationary states can be different depending on the order with which we take the two limits. Furthermore, we construct the bifurcation diagram for the stationary McKean-Vlasov equation in a two-scale potential, before passing to the homogenization limit, and we analyze the effect of the multiple local minima in the confining potential on the number and the stability of stationary solutions.
Data inversion immune to cycle-skipping using AWI

NASA Astrophysics Data System (ADS)

Guasch, L.; Warner, M.; Umpleby, A.; Yao, G.; Morgan, J. V.

2014-12-01

Over the last decade, 3D Full Waveform Inversion (FWI) has become a standard model-building tool in exploration seismology, especially in oil and gas applications -thanks to the high quality (spatial density of sources and receivers) datasets acquired by the industry. FWI provides superior quantitative images than its travel-time counterparts (travel-time based inversion methods) because it aims to match all the information in the observations instead of a severely restricted subset of them, namely picked arrivals.The downside is that the solution space explored by FWI has a high number of local minima, and since the solution is restricted to local optimization methods (due to the objective function evaluation cost), the success of the inversion is subject to starting within the basin of attraction of the global minimum.Local minima can exist for a wide variety of reasons, and it seems unlikely that a formulation of the problem that can eliminate all of them -by defining the optimization problem in a form that results in a monotonic objective function- exist. However, a significant amount of local minima are created by the definition of data misfit. In its standard formulation FWI compares observed data (field data) with predicted data (generated with a synthetic model) by subtracting one from the other, and the objective function is defined as some norm of this difference. The combination of this criteria and the fact that seismic data is oscillatory produces the well-known phenomenon of cycle-skipping, where model updates try to match nearest cycles from one dataset to the other.In order to avoid cycle-skipping we propose a different comparison between observed and predicted data, based on Wiener filters, which exploits the fact that the "identity" Wiener filter is a spike at zero lag. This gives rise to a new objective function without cycle-skipped related local minima, and therefore suppress the need of accurate starting models or low frequencies in the data. This new technique, called Adaptive Waveform Inversion (AWI) appears always superior to conventional FWI.

Efficiency of quantum vs. classical annealing in nonconvex learning problems

PubMed Central

Zecchina, Riccardo

2018-01-01

Quantum annealers aim at solving nonconvex optimization problems by exploiting cooperative tunneling effects to escape local minima. The underlying idea consists of designing a classical energy function whose ground states are the sought optimal solutions of the original optimization problem and add a controllable quantum transverse field to generate tunneling processes. A key challenge is to identify classes of nonconvex optimization problems for which quantum annealing remains efficient while thermal annealing fails. We show that this happens for a wide class of problems which are central to machine learning. Their energy landscapes are dominated by local minima that cause exponential slowdown of classical thermal annealers while simulated quantum annealing converges efficiently to rare dense regions of optimal solutions. PMID:29382764
Learning in fully recurrent neural networks by approaching tangent planes to constraint surfaces.

PubMed

May, P; Zhou, E; Lee, C W

2012-10-01

In this paper we present a new variant of the online real time recurrent learning algorithm proposed by Williams and Zipser (1989). Whilst the original algorithm utilises gradient information to guide the search towards the minimum training error, it is very slow in most applications and often gets stuck in local minima of the search space. It is also sensitive to the choice of learning rate and requires careful tuning. The new variant adjusts weights by moving to the tangent planes to constraint surfaces. It is simple to implement and requires no parameters to be set manually. Experimental results show that this new algorithm gives significantly faster convergence whilst avoiding problems like local minima. Copyright © 2012 Elsevier Ltd. All rights reserved.
MinFinder: Locating all the local minima of a function

NASA Astrophysics Data System (ADS)

Tsoulos, Ioannis G.; Lagaris, Isaac E.

2006-01-01

A new stochastic clustering algorithm is introduced that aims to locate all the local minima of a multidimensional continuous and differentiable function inside a bounded domain. The accompanying software (MinFinder) is written in ANSI C++. However, the user may code his objective function either in C++, C or Fortran 77. We compare the performance of this new method to the performance of Multistart and Topographical Multilevel Single Linkage Clustering on a set of benchmark problems. Program summaryTitle of program:MinFinder Catalogue identifier:ADWU Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWU Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which is has been tested:The tool is designed to be portable in all systems running the GNU C++ compiler Installation:University of Ioannina, Greece Programming language used:GNU-C++, GNU-C, GNU Fortran 77 Memory required to execute with typical data:200 KB No. of bits in a word:32 No. of processors used:1 Has the code been vectorized or parallelized?:no No. of lines in distributed program, including test data, etc.:5797 No. of bytes in distributed program, including test data, etc.:588 121 Distribution format:gzipped tar file Nature of the physical problem:A multitude of problems in science and engineering are often reduced to minimizing a function of many variables. There are instances that a local optimum does not correspond to the desired physical solution and hence the search for a better solution is required. Local optimization techniques can be trapped in any local minimum. Global optimization is then the appropriate tool. For example, solving a non-linear system of equations via optimization, employing a "least squares" type of objective, one may encounter many local minima that do not correspond to solutions, i.e. they are far from zero. Method of solution:Using a uniform pdf, points are sampled from the rectangular search domain. A clustering technique, based on a typical distance and a gradient criterion, is used to decide from which points a local search should be started. The employed local procedure is a BFGS version due to Powell. Further searching is terminated when all the local minima inside the search domain are thought to be found. This is accomplished via the double-box rule. Typical running time:Depending on the objective function
A combinatorial framework to quantify peak/pit asymmetries in complex dynamics.

PubMed

Hasson, Uri; Iacovacci, Jacopo; Davis, Ben; Flanagan, Ryan; Tagliazucchi, Enzo; Laufs, Helmut; Lacasa, Lucas

2018-02-23

We explore a combinatorial framework which efficiently quantifies the asymmetries between minima and maxima in local fluctuations of time series. We first showcase its performance by applying it to a battery of synthetic cases. We find rigorous results on some canonical dynamical models (stochastic processes with and without correlations, chaotic processes) complemented by extensive numerical simulations for a range of processes which indicate that the methodology correctly distinguishes different complex dynamics and outperforms state of the art metrics in several cases. Subsequently, we apply this methodology to real-world problems emerging across several disciplines including cases in neurobiology, finance and climate science. We conclude that differences between the statistics of local maxima and local minima in time series are highly informative of the complex underlying dynamics and a graph-theoretic extraction procedure allows to use these features for statistical learning purposes.
Loss surface of XOR artificial neural networks

NASA Astrophysics Data System (ADS)

Mehta, Dhagash; Zhao, Xiaojun; Bernal, Edgar A.; Wales, David J.

2018-05-01

Training an artificial neural network involves an optimization process over the landscape defined by the cost (loss) as a function of the network parameters. We explore these landscapes using optimization tools developed for potential energy landscapes in molecular science. The number of local minima and transition states (saddle points of index one), as well as the ratio of transition states to minima, grow rapidly with the number of nodes in the network. There is also a strong dependence on the regularization parameter, with the landscape becoming more convex (fewer minima) as the regularization term increases. We demonstrate that in our formulation, stationary points for networks with Nh hidden nodes, including the minimal network required to fit the XOR data, are also stationary points for networks with Nh+1 hidden nodes when all the weights involving the additional node are zero. Hence, smaller networks trained on XOR data are embedded in the landscapes of larger networks. Our results clarify certain aspects of the classification and sensitivity (to perturbations in the input data) of minima and saddle points for this system, and may provide insight into dropout and network compression.
A global approach to kinematic path planning to robots with holonomic and nonholonomic constraints

NASA Technical Reports Server (NTRS)

Divelbiss, Adam; Seereeram, Sanjeev; Wen, John T.

1993-01-01

Robots in applications may be subject to holonomic or nonholonomic constraints. Examples of holonomic constraints include a manipulator constrained through the contact with the environment, e.g., inserting a part, turning a crank, etc., and multiple manipulators constrained through a common payload. Examples of nonholonomic constraints include no-slip constraints on mobile robot wheels, local normal rotation constraints for soft finger and rolling contacts in grasping, and conservation of angular momentum of in-orbit space robots. The above examples all involve equality constraints; in applications, there are usually additional inequality constraints such as robot joint limits, self collision and environment collision avoidance constraints, steering angle constraints in mobile robots, etc. The problem of finding a kinematically feasible path that satisfies a given set of holonomic and nonholonomic constraints, of both equality and inequality types is addressed. The path planning problem is first posed as a finite time nonlinear control problem. This problem is subsequently transformed to a static root finding problem in an augmented space which can then be iteratively solved. The algorithm has shown promising results in planning feasible paths for redundant arms satisfying Cartesian path following and goal endpoint specifications, and mobile vehicles with multiple trailers. In contrast to local approaches, this algorithm is less prone to problems such as singularities and local minima.
SGO: A fast engine for ab initio atomic structure global optimization by differential evolution

NASA Astrophysics Data System (ADS)

Chen, Zhanghui; Jia, Weile; Jiang, Xiangwei; Li, Shu-Shen; Wang, Lin-Wang

2017-10-01

As the high throughout calculations and material genome approaches become more and more popular in material science, the search for optimal ways to predict atomic global minimum structure is a high research priority. This paper presents a fast method for global search of atomic structures at ab initio level. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation methods and a plane-wave density functional theory code running on GPU machines. The purpose is to show what can be achieved by combining the superior algorithms at the different levels of the searching scheme. SGO can search the global-minimum configurations of crystals, two-dimensional materials and quantum clusters without prior symmetry restriction in a relatively short time (half or several hours for systems with less than 25 atoms), thus making such a task a routine calculation. Comparisons with other existing methods such as minima hopping and genetic algorithm are provided. One motivation of our study is to investigate the properties of magnetic systems in different phases. The SGO engine is capable of surveying the local minima surrounding the global minimum, which provides the information for the overall energy landscape of a given system. Using this capability we have found several new configurations for testing systems, explored their energy landscape, and demonstrated that the magnetic moment of metal clusters fluctuates strongly in different local minima.
Toward Rigorous Parameterization of Underconstrained Neural Network Models Through Interactive Visualization and Steering of Connectivity Generation

PubMed Central

Nowke, Christian; Diaz-Pier, Sandra; Weyers, Benjamin; Hentschel, Bernd; Morrison, Abigail; Kuhlen, Torsten W.; Peyser, Alexander

2018-01-01

Simulation models in many scientific fields can have non-unique solutions or unique solutions which can be difficult to find. Moreover, in evolving systems, unique final state solutions can be reached by multiple different trajectories. Neuroscience is no exception. Often, neural network models are subject to parameter fitting to obtain desirable output comparable to experimental data. Parameter fitting without sufficient constraints and a systematic exploration of the possible solution space can lead to conclusions valid only around local minima or around non-minima. To address this issue, we have developed an interactive tool for visualizing and steering parameters in neural network simulation models. In this work, we focus particularly on connectivity generation, since finding suitable connectivity configurations for neural network models constitutes a complex parameter search scenario. The development of the tool has been guided by several use cases—the tool allows researchers to steer the parameters of the connectivity generation during the simulation, thus quickly growing networks composed of multiple populations with a targeted mean activity. The flexibility of the software allows scientists to explore other connectivity and neuron variables apart from the ones presented as use cases. With this tool, we enable an interactive exploration of parameter spaces and a better understanding of neural network models and grapple with the crucial problem of non-unique network solutions and trajectories. In addition, we observe a reduction in turn around times for the assessment of these models, due to interactive visualization while the simulation is computed. PMID:29937723
Phase Transition to Exact Susy

NASA Astrophysics Data System (ADS)

Clavelli, L.

2007-04-01

The anthropic principle is based on the observation that, within narrow bounds, the laws of physics are such as to have allowed the evolution of life. The string theoretic approach to understanding this observation is based on the expectation that the effective potential has an enormous number of local minima with different particle masses and perhaps totally different fundamental couplings and space time topology. The vast majority of these alternative universes are totally inhospitable to life, having, for example, vacuum energies near the natural (Planck) scale. The statistics, however, are assumed to be such that a few of these local minima (and not more) have a low enough vacuum energy and suitable other properties to support life. In the inflationary era, the "multiverse" made successive transitions between the available minima until arriving at our current state of low vacuum energy. String theory, however, also suggests that the absolute minimum of the effective potential is exactly supersymmetric. Questions then arise as to why the inflationary era did not end by a transition to one of these, when will the universe make the phase transition to the exactly supersymmetric ground state, and what will be the properties of this final state.
Real-time obstacle avoidance using harmonic potential functions

NASA Technical Reports Server (NTRS)

Kim, Jin-Oh; Khosla, Pradeep K.

1992-01-01

This paper presents a new formulation of the artificial potential approach to the obstacle avoidance problem for a mobile robot or a manipulator in a known environment. Previous formulations of artificial potentials for obstacle avoidance have exhibited local minima in a cluttered environment. To build an artificial potential field, harmonic functions that completely eliminate local minima even for a cluttered environment are used. The panel method is employed to represent arbitrarily shaped obstacles and to derive the potential over the whole space. Based on this potential function, an elegant control strategy is proposed for the real-time control of a robot. The harmonic potential, the panel method, and the control strategy are tested with a bar-shaped mobile robot and a three-degree-of-freedom planar redundant manipulator.
Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

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

Jasper, Ahren W.; Gruey, Zackery B.; Harding, Lawrence B.

Monte Carlo phase space integration (MCPSI) is used to compute full dimensional and fully anharmonic, but classical, rovibrational partition functions for 22 small- and medium-sized molecules and radicals. Several of the species considered here feature multiple minima and low-frequency nonlocal motions, and efficiently sampling these systems is facilitated using curvilinear (stretch, bend, and torsion) coordinates. The curvilinear coordinate MCPSI method is demonstrated to be applicable to the treatment of fluxional species with complex rovibrational structures and as many as 21 fully coupled rovibrational degrees of freedom. Trends in the computed anharmonicity corrections are discussed. For many systems, rovibrational anharmonicities atmore » elevated temperatures are shown to vary consistently with the number of degrees of freedom and with temperature once rovibrational coupling and torsional anharmonicity are accounted for. Larger corrections are found for systems with complex vibrational structures, such as systems with multiple large-amplitude modes and/or multiple minima.« less
Direct measurements of multiple adhesive alignments and unbinding trajectories between cadherin extracellular domains.

PubMed Central

Sivasankar, S; Gumbiner, B; Leckband, D

2001-01-01

Direct measurements of the interactions between antiparallel, oriented monolayers of the complete extracellular region of C-cadherin demonstrate that, rather than binding in a single unique orientation, the cadherins adhere in three distinct alignments. The strongest adhesion is observed when the opposing extracellular fragments are completely interdigitated. A second adhesive alignment forms when the interdigitated proteins separate by 70 +/- 10 A. A third complex forms at a bilayer separation commensurate with the approximate overlap of cadherin extracellular domains 1 and 2 (CEC1-2). The locations of the energy minima are independent of both the surface density of bound cadherin and the stiffness of the force transducer. Using surface element integration, we show that two flat surfaces that interact through an oscillatory potential will exhibit discrete minima at the same locations in the force profile measured between hemicylinders covered with identical materials. The measured interaction profiles, therefore, reflect the relative separations at which the antiparallel proteins adhere, and are unaffected by the curvature of the underlying substrate. The successive formation and rupture of multiple protein contacts during detachment can explain the observed sluggish unbinding of cadherin monolayers. Velocity-distance profiles, obtained by quantitative video analysis of the unbinding trajectory, exhibit three velocity regimes, the transitions between which coincide with the positions of the adhesive minima. These findings suggest that cadherins undergo multiple stage unbinding, which may function to impede adhesive failure under force. PMID:11259289
76 FR 77939 - Proposed Provision of Navigation Services for the Next Generation Air Transportation System...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-15

... navigation for en route through non-precision instrument approaches. GPS is an internationally accepted... Localizer Performance with Vertical guidance (LPV). These approaches are equivalent to Category I ILS, but... approach procedures with LPV or localizer performance (LP) non-precision lines of minima to all qualified...
Robust spike sorting of retinal ganglion cells tuned to spot stimuli.

PubMed

Ghahari, Alireza; Badea, Tudor C

2016-08-01

We propose an automatic spike sorting approach for the data recorded from a microelectrode array during visual stimulation of wild type retinas with tiled spot stimuli. The approach first detects individual spikes per electrode by their signature local minima. With the mixture probability distribution of the local minima estimated afterwards, it applies a minimum-squared-error clustering algorithm to sort the spikes into different clusters. A template waveform for each cluster per electrode is defined, and a number of reliability tests are performed on it and its corresponding spikes. Finally, a divisive hierarchical clustering algorithm is used to deal with the correlated templates per cluster type across all the electrodes. According to the measures of performance of the spike sorting approach, it is robust even in the cases of recordings with low signal-to-noise ratio.
Stochastic differential equations as a tool to regularize the parameter estimation problem for continuous time dynamical systems given discrete time measurements.

PubMed

Leander, Jacob; Lundh, Torbjörn; Jirstrand, Mats

2014-05-01

In this paper we consider the problem of estimating parameters in ordinary differential equations given discrete time experimental data. The impact of going from an ordinary to a stochastic differential equation setting is investigated as a tool to overcome the problem of local minima in the objective function. Using two different models, it is demonstrated that by allowing noise in the underlying model itself, the objective functions to be minimized in the parameter estimation procedures are regularized in the sense that the number of local minima is reduced and better convergence is achieved. The advantage of using stochastic differential equations is that the actual states in the model are predicted from data and this will allow the prediction to stay close to data even when the parameters in the model is incorrect. The extended Kalman filter is used as a state estimator and sensitivity equations are provided to give an accurate calculation of the gradient of the objective function. The method is illustrated using in silico data from the FitzHugh-Nagumo model for excitable media and the Lotka-Volterra predator-prey system. The proposed method performs well on the models considered, and is able to regularize the objective function in both models. This leads to parameter estimation problems with fewer local minima which can be solved by efficient gradient-based methods. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.
Superpixel-based graph cuts for accurate stereo matching

NASA Astrophysics Data System (ADS)

Feng, Liting; Qin, Kaihuai

2017-06-01

Estimating the surface normal vector and disparity of a pixel simultaneously, also known as three-dimensional label method, has been widely used in recent continuous stereo matching problem to achieve sub-pixel accuracy. However, due to the infinite label space, it’s extremely hard to assign each pixel an appropriate label. In this paper, we present an accurate and efficient algorithm, integrating patchmatch with graph cuts, to approach this critical computational problem. Besides, to get robust and precise matching cost, we use a convolutional neural network to learn a similarity measure on small image patches. Compared with other MRF related methods, our method has several advantages: its sub-modular property ensures a sub-problem optimality which is easy to perform in parallel; graph cuts can simultaneously update multiple pixels, avoiding local minima caused by sequential optimizers like belief propagation; it uses segmentation results for better local expansion move; local propagation and randomization can easily generate the initial solution without using external methods. Middlebury experiments show that our method can get higher accuracy than other MRF-based algorithms.
Cost effective simulation-based multiobjective optimization in the performance of an internal combustion engine

NASA Astrophysics Data System (ADS)

Aittokoski, Timo; Miettinen, Kaisa

2008-07-01

Solving real-life engineering problems can be difficult because they often have multiple conflicting objectives, the objective functions involved are highly nonlinear and they contain multiple local minima. Furthermore, function values are often produced via a time-consuming simulation process. These facts suggest the need for an automated optimization tool that is efficient (in terms of number of objective function evaluations) and capable of solving global and multiobjective optimization problems. In this article, the requirements on a general simulation-based optimization system are discussed and such a system is applied to optimize the performance of a two-stroke combustion engine. In the example of a simulation-based optimization problem, the dimensions and shape of the exhaust pipe of a two-stroke engine are altered, and values of three conflicting objective functions are optimized. These values are derived from power output characteristics of the engine. The optimization approach involves interactive multiobjective optimization and provides a convenient tool to balance between conflicting objectives and to find good solutions.
[Interactions of DNA bases with individual water molecules. Molecular mechanics and quantum mechanics computation results vs. experimental data].

PubMed

Gonzalez, E; Lino, J; Deriabina, A; Herrera, J N F; Poltev, V I

2013-01-01

To elucidate details of the DNA-water interactions we performed the calculations and systemaitic search for minima of interaction energy of the systems consisting of one of DNA bases and one or two water molecules. The results of calculations using two force fields of molecular mechanics (MM) and correlated ab initio method MP2/6-31G(d, p) of quantum mechanics (QM) have been compared with one another and with experimental data. The calculations demonstrated a qualitative agreement between geometry characteristics of the most of local energy minima obtained via different methods. The deepest minima revealed by MM and QM methods correspond to water molecule position between two neighbor hydrophilic centers of the base and to the formation by water molecule of hydrogen bonds with them. Nevertheless, the relative depth of some minima and peculiarities of mutual water-base positions in' these minima depend on the method used. The analysis revealed insignificance of some differences in the results of calculations performed via different methods and the importance of other ones for the description of DNA hydration. The calculations via MM methods enable us to reproduce quantitatively all the experimental data on the enthalpies of complex formation of single water molecule with the set of mono-, di-, and trimethylated bases, as well as on water molecule locations near base hydrophilic atoms in the crystals of DNA duplex fragments, while some of these data cannot be rationalized by QM calculations.
Application of Simulated Annealing and Related Algorithms to TWTA Design

NASA Technical Reports Server (NTRS)

Radke, Eric M.

2004-01-01

Simulated Annealing (SA) is a stochastic optimization algorithm used to search for global minima in complex design surfaces where exhaustive searches are not computationally feasible. The algorithm is derived by simulating the annealing process, whereby a solid is heated to a liquid state and then cooled slowly to reach thermodynamic equilibrium at each temperature. The idea is that atoms in the solid continually bond and re-bond at various quantum energy levels, and with sufficient cooling time they will rearrange at the minimum energy state to form a perfect crystal. The distribution of energy levels is given by the Boltzmann distribution: as temperature drops, the probability of the presence of high-energy bonds decreases. In searching for an optimal design, local minima and discontinuities are often present in a design surface. SA presents a distinct advantage over other optimization algorithms in its ability to escape from these local minima. Just as high-energy atomic configurations are visited in the actual annealing process in order to eventually reach the minimum energy state, in SA highly non-optimal configurations are visited in order to find otherwise inaccessible global minima. The SA algorithm produces a Markov chain of points in the design space at each temperature, with a monotonically decreasing temperature. A random point is started upon, and the objective function is evaluated at that point. A stochastic perturbation is then made to the parameters of the point to arrive at a proposed new point in the design space, at which the objection function is evaluated as well. If the change in objective function values (Delta)E is negative, the proposed new point is accepted. If (Delta)E is positive, the proposed new point is accepted according to the Metropolis criterion: rho((Delta)f) = exp((-Delta)E/T), where T is the temperature for the current Markov chain. The process then repeats for the remainder of the Markov chain, after which the temperature is decremented and the process repeats. Eventually (and hopefully), a near-globally optimal solution is attained as T approaches zero. Several exciting variants of SA have recently emerged, including Discrete-State Simulated Annealing (DSSA) and Simulated Tempering (ST). The DSSA algorithm takes the thermodynamic analogy one step further by categorizing objective function evaluations into discrete states. In doing so, many of the case-specific problems associated with fine-tuning the SA algorithm can be avoided; for example, theoretical approximations for the initial and final temperature can be derived independently of the case. In this manner, DSSA provides a scheme that is more robust with respect to widely differing design surfaces. ST differs from SA in that the temperature T becomes an additional random variable in the optimization. The system is also kept in equilibrium as the temperature changes, as opposed to the system being driven out of equilibrium as temperature changes in SA. ST is designed to overcome obstacles in design surfaces where numerous local minima are separated by high barriers. These algorithms are incorporated into the optimal design of the traveling-wave tube amplifier (TWTA). The area under scrutiny is the collector, in which it would be ideal to use negative potential to decelerate the spent electron beam to zero kinetic energy just as it reaches the collector surface. In reality this is not plausible due to a number of physical limitations, including repulsion and differing levels of kinetic energy among individual electrons. Instead, the collector is designed with multiple stages depressed below ground potential. The design of this multiple-stage collector is the optimization problem of interest. One remaining problem in SA and DSSA is the difficulty in determining when equilibrium has been reached so that the current Markov chain can be terminated. It has been suggested in recent literature that simulating the thermodynamic properties opecific heat, entropy, and internal energy from the Boltzmann distribution can provide good indicators of having reached equilibrium at a certain temperature. These properties are tested for their efficacy and implemented in SA and DSSA code with respect to TWTA collector optimization.
Data classification using metaheuristic Cuckoo Search technique for Levenberg Marquardt back propagation (CSLM) algorithm

NASA Astrophysics Data System (ADS)

Nawi, Nazri Mohd.; Khan, Abdullah; Rehman, M. Z.

2015-05-01

A nature inspired behavior metaheuristic techniques which provide derivative-free solutions to solve complex problems. One of the latest additions to the group of nature inspired optimization procedure is Cuckoo Search (CS) algorithm. Artificial Neural Network (ANN) training is an optimization task since it is desired to find optimal weight set of a neural network in training process. Traditional training algorithms have some limitation such as getting trapped in local minima and slow convergence rate. This study proposed a new technique CSLM by combining the best features of two known algorithms back-propagation (BP) and Levenberg Marquardt algorithm (LM) for improving the convergence speed of ANN training and avoiding local minima problem by training this network. Some selected benchmark classification datasets are used for simulation. The experiment result show that the proposed cuckoo search with Levenberg Marquardt algorithm has better performance than other algorithm used in this study.

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

Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano

Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer overmore » the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.« less
Acceleration of the Particle Swarm Optimization for Peierls-Nabarro modeling of dislocations in conventional and high-entropy alloys

NASA Astrophysics Data System (ADS)

Pei, Zongrui; Eisenbach, Markus

2017-06-01

Dislocations are among the most important defects in determining the mechanical properties of both conventional alloys and high-entropy alloys. The Peierls-Nabarro model supplies an efficient pathway to their geometries and mobility. The difficulty in solving the integro-differential Peierls-Nabarro equation is how to effectively avoid the local minima in the energy landscape of a dislocation core. Among the other methods to optimize the dislocation core structures, we choose the algorithm of Particle Swarm Optimization, an algorithm that simulates the social behaviors of organisms. By employing more particles (bigger swarm) and more iterative steps (allowing them to explore for longer time), the local minima can be effectively avoided. But this would require more computational cost. The advantage of this algorithm is that it is readily parallelized in modern high computing architecture. We demonstrate the performance of our parallelized algorithm scales linearly with the number of employed cores.
Exploring conformational preferences of alanine tetrapeptide by CCSD(T), MP2, and dispersion-corrected DFT methods

NASA Astrophysics Data System (ADS)

Kang, Young Kee; Park, Hae Sook

2018-06-01

The 129 local minima of the alanine tetrapeptide with relative energy < 10 kcal/mol were identified at the ωB97X-D/6-311++G(d,p) level of theory from initial structures generated by combining nine local minima of each residue. The CCSD(T), MP2, and dispersion-corrected DFT levels of theory with various basis sets were assessed for relative energies of the 24 representative conformations. The best performance was obtained at the double-hybrid DSD-PBEP86-D3BJ/def2-QZVP level of theory with RMSD = 0.12 kcal/mol against the CCSD(T)/CBS-limit energies. The ωB97X-D/def2-QZVP and CAM-B3LYP-D3BJ/def2-QZVP levels of theory can be an alternative level of theory with marginal deviations for conformational study of peptides.
Optical levitation of absorbing particles with a nominally Gaussian laser beam.

PubMed

Huisken, Jan; Stelzer, Ernst H K

2002-07-15

We use a Gaussian laser beam to study the levitation of absorbing Mie particles. Several metal oxide particles are stably levitated, and their movement over time is recorded. Our studies show that the position of each particle is highly dependent on the other particles' locations. The observations are explained by the phenomenon of thermal creep. The increased local pressure that is due to a temperature gradient along the particle's surface induces levitation. The particles rest close to minima in the intensity distribution near the optical axis. An experiment is suggested that can be used to locate these minima in a laser beam.
Shape regularized active contour based on dynamic programming for anatomical structure segmentation

NASA Astrophysics Data System (ADS)

Yu, Tianli; Luo, Jiebo; Singhal, Amit; Ahuja, Narendra

2005-04-01

We present a method to incorporate nonlinear shape prior constraints into segmenting different anatomical structures in medical images. Kernel space density estimation (KSDE) is used to derive the nonlinear shape statistics and enable building a single model for a class of objects with nonlinearly varying shapes. The object contour is coerced by image-based energy into the correct shape sub-distribution (e.g., left or right lung), without the need for model selection. In contrast to an earlier algorithm that uses a local gradient-descent search (susceptible to local minima), we propose an algorithm that iterates between dynamic programming (DP) and shape regularization. DP is capable of finding an optimal contour in the search space that maximizes a cost function related to the difference between the interior and exterior of the object. To enforce the nonlinear shape prior, we propose two shape regularization methods, global and local regularization. Global regularization is applied after each DP search to move the entire shape vector in the shape space in a gradient descent fashion to the position of probable shapes learned from training. The regularized shape is used as the starting shape for the next iteration. Local regularization is accomplished through modifying the search space of the DP. The modified search space only allows a certain amount of deformation of the local shape from the starting shape. Both regularization methods ensure the consistency between the resulted shape with the training shapes, while still preserving DP"s ability to search over a large range and avoid local minima. Our algorithm was applied to two different segmentation tasks for radiographic images: lung field and clavicle segmentation. Both applications have shown that our method is effective and versatile in segmenting various anatomical structures under prior shape constraints; and it is robust to noise and local minima caused by clutter (e.g., blood vessels) and other similar structures (e.g., ribs). We believe that the proposed algorithm represents a major step in the paradigm shift to object segmentation under nonlinear shape constraints.
Computationally efficient characterization of potential energy surfaces based on fingerprint distances

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

Schaefer, Bastian; Goedecker, Stefan, E-mail: stefan.goedecker@unibas.ch

2016-07-21

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This methodmore » allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling.« less
A continuum theory of edge dislocations

NASA Astrophysics Data System (ADS)

Berdichevsky, V. L.

2017-09-01

Continuum theory of dislocation aims to describe the behavior of large ensembles of dislocations. This task is far from completion, and, most likely, does not have a "universal solution", which is applicable to any dislocation ensemble. In this regards it is important to have guiding lines set by benchmark cases, where the transition from a discrete set of dislocations to a continuum description is made rigorously. Two such cases have been considered recently: equilibrium of dislocation walls and screw dislocations in beams. In this paper one more case is studied, equilibrium of a large set of 2D edge dislocations placed randomly in a 2D bounded region. The major characteristic of interest is energy of dislocation ensemble, because it determines the structure of continuum equations. The homogenized energy functional is obtained for the periodic dislocation ensembles with a random contents of the periodic cell. Parameters of the periodic structure can change slowly on distances of order of the size of periodic cells. The energy functional is obtained by the variational-asymptotic method. Equilibrium positions are local minima of energy. It is confirmed the earlier assertion that energy density of the system is the sum of elastic energy of averaged elastic strains and microstructure energy, which is elastic energy of the neutralized dislocation system, i.e. the dislocation system placed in a constant dislocation density field making the averaged dislocation density zero. The computation of energy is reduced to solution of a variational cell problem. This problem is solved analytically. The solution is used to investigate stability of simple dislocation arrays, i.e. arrays with one dislocation in the periodic cell. The relations obtained yield two outcomes: First, there is a state parameter of the system, dislocation polarization; averaged stresses affect only dislocation polarization and cannot change other characteristics of the system. Second, the structure of dislocation phase space is strikingly simple. Dislocation phase space is split in a family of subspaces corresponding to constant values of dislocation polarizations; in each equipolarization subspace there are many local minima of energy; for zero external stresses the system is stuck in a local minimum of energy; for non-zero slowly changing external stress, dislocation polarization evolves, while the system moves over local energy minima of equipolarization subspaces. Such a simple picture of dislocation dynamics is due to the presence of two time scales, slow evolution of dislocation polarization and fast motion of the system over local minima of energy. The existence of two time scales is justified for a neutral system of edge dislocations.
A measurement by BOOMERANG of multiple peaks in the angular power spectrum of the cosmic microwave background

NASA Technical Reports Server (NTRS)

Netterfield, C. B.; Ade, P. A. R.; Bock, J. J.; Bond, J. R.; Borrill, J.; Boscaleri, A.; Coble, K.; Contaldi, C. R.; Crill, B. P.; Bernardis, P. de;

2001-01-01

This paper presents a measurement of the angular power spectrum of the Cosmic Microwave Background from l = 75 to l = 1025 (10' to 5 degrees) from a combined analysis of four 150 GHz channels in the BOOMERANG experiment. The spectrum contains multiple peaks and minima, as predicted by standard adiabatic-inflationary models in which the primordial plasma undergoes acoustic oscillations.

Augmenting Photoinduced Charge Transport in a Single-Component Gel System: Controlled In Situ Gel-Crystal Transformation at Room Temperature.

PubMed

Satapathy, Sitakanta; Prabakaran, Palani; Prasad, Edamana

2018-04-20

Smart single-component materials with versatile functions require pre-programming of a higher order molecular assembly. An electroactive supergelator (c=0.07 wt %) triphenylamine core-appended poly(aryl ether) dendron (TPAPAE) is described, where substantial dendritic effects improve the order and crystallinity by switching the local minima from self-assembled molecular wires to thermodynamically favorable global minima of ordered crystals, ripened within the fibers. Controlled in situ phase change at room temperature ultimately stabilized the mixed valence states in the single-component supramolecular assembly with photoluminescence and photoinduced charge transport amplified by two orders of magnitude. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Using tethered triblock copolymers to mediate the interaction between substrates

NASA Astrophysics Data System (ADS)

Chern, Shyh-Shi; Zhulina, Ekaterina B.; Pickett, Galen T.; Balazs, Anna C.

1998-04-01

Using scaling analysis and a self-consistent field (SCF) theory, we compress two copolymer-coated surfaces and isolate conditions that yield multiple, distinct minima in the interaction profile. We focus on planar surfaces that are coated with ABC triblock copolymers. Tethered to the surface by the last monomer in the C block, the copolymers are grafted at relatively low densities. The surrounding solution is a poor solvent for both the A and C blocks, and is a good solvent for the B blocks. Through scaling theory, we pinpoint the parameters that yield two minima in the interaction profile. The SCF calculations reveal the changes in the morphology of the polymers as the layers are compressed. Through both studies, we determine how the morphological changes give rise to the observed surface interactions. The results provide guidelines for creating polymer-coated colloidal systems that can form two stable crystal structures. Such systems could be used for bistable, optical switches. The findings also yield a prescription for creating systems that exhibit additional minima in the free energy of interaction.
North west area of Tuscany, Italy : Are the solar maximum and solar minima a particular period for increased frequency of floods and local geological destabilization ?

NASA Astrophysics Data System (ADS)

Casati, Michele; Straser, Valentino; Feron, Alessandro

2017-04-01

The purpose of this study is to verify a possible relationship between solar activity transitions (minimum and maximum), seismic activity and atmospheric circulation in a particular area. The hypothesis has already been advanced by other authors and is found in studies, for example: [Sytinsky A.D.,1980,1987,1997][Mazzarella,Palumbo, 1989][Odintsov, et al, 2006][Khachikyan, Inchin, Lozbin, 2012][Czymzik,Markus, 2013][Nedeljko,Vujović,2014]. The geographical area studied is approximately 8x13 km sq. and includes villages such as Fivizzano and Equi Terme, in north-west Tuscany, Italy, on the Lunigiana/Garfagnana border. The North Apuan Fault Zone" (NAFZ) is found in the area of study and major historical earthquakes have occurred in this area [Di Naccio Deborah, et al., 2013]. In this research, we compared the local seismicity with heavy rainfall (in quantity) that occurred in a short time frame in this area (measured by the daily rain gauge accumulations). These events occurred during the numerous floods from 2009 to 2013 (the transition between the solar cycle SC23 and SC24 solar and the rise of solar cycle SC24). The data was provided by the hydrological sector of the Tuscan Region Hydrological Service (SIR) and the LaMMA consortium. In this study we hypothesize, a slow and continuous destabilizing action on local geological structures, due to the multiple and violent atmospheric disturbances (V-shaped, flash floods, squall-line, etc..). Destabilization that led to an earthquake of magnitude Mw 5.36, which occurred on 21 June 2013. Comparing the SIDC count of sunspots with: a) the historical local seismic events catalogue with magnitude M4.5 + (CPTI15, the 2015 version of the Parametric Catalogue of Italian Earthquakes), b) the recent earthquakes of magnitude M 2.5+, which occurred from 1984 (ISIDe working group (2016) version 1.0), and c) the historical reconstructed maximum annual flows of the Serchio river from 1750, the daily maximum annual flows of the Magra river since 1939 (Data provided by Serchio River Authority and Aauthority and Magra Interregional River Authority), we observe that floods and/or local seismic events occur more frequently when there are solar maximum and solar minima.
A Minimum Variance Algorithm for Overdetermined TOA Equations with an Altitude Constraint.

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

Romero, Louis A; Mason, John J.

We present a direct (non-iterative) method for solving for the location of a radio frequency (RF) emitter, or an RF navigation receiver, using four or more time of arrival (TOA) measurements and an assumed altitude above an ellipsoidal earth. Both the emitter tracking problem and the navigation application are governed by the same equations, but with slightly different interpreta- tions of several variables. We treat the assumed altitude as a soft constraint, with a specified noise level, just as the TOA measurements are handled, with their respective noise levels. With 4 or more TOA measurements and the assumed altitude, themore » problem is overdetermined and is solved in the weighted least squares sense for the 4 unknowns, the 3-dimensional position and time. We call the new technique the TAQMV (TOA Altitude Quartic Minimum Variance) algorithm, and it achieves the minimum possible error variance for given levels of TOA and altitude estimate noise. The method algebraically produces four solutions, the least-squares solution, and potentially three other low residual solutions, if they exist. In the lightly overdermined cases where multiple local minima in the residual error surface are more likely to occur, this algebraic approach can produce all of the minima even when an iterative approach fails to converge. Algorithm performance in terms of solution error variance and divergence rate for bas eline (iterative) and proposed approach are given in tables.« less
Conservatism of lizard thermal tolerances and body temperatures across evolutionary history and geography.

PubMed

Grigg, Joseph W; Buckley, Lauren B

2013-04-23

Species may exhibit similar thermal tolerances via either common ancestry or environmental filtering and local adaptation, if the species inhabit similar environments. We ask whether upper and lower thermal limits (critical thermal maxima and minima) and body temperatures are more strongly conserved across evolutionary history or geography for lizard populations distributed globally. We find that critical thermal maxima are highly conserved with location accounting for a higher proportion of the variation than phylogeny. Notably, thermal tolerance breadth is conserved across the phylogeny despite critical thermal minima showing little niche conservatism. Body temperatures observed during activity in the field show the greatest degree of conservatism, with phylogeny accounting for most of the variation. This suggests that propensities for thermoregulatory behaviour, which can buffer body temperatures from environmental variation, are similar within lineages. Phylogeny and geography constrain thermal tolerances similarly within continents, but variably within clades. Conservatism of thermal tolerances across lineages suggests that the potential for local adaptation to alleviate the impacts of climate change on lizards may be limited.
Dense colloidal mixtures in an external sinusoidal potential

NASA Astrophysics Data System (ADS)

Capellmann, R. F.; Khisameeva, A.; Platten, F.; Egelhaaf, S. U.

2018-03-01

Concentrated binary colloidal mixtures containing particles with a size ratio 1:2.4 were exposed to a periodic potential that was realized using a light field, namely, two crossed laser beams creating a fringe pattern. The arrangement of the particles was recorded using optical microscopy and characterized in terms of the pair distribution function along the minima, the occupation probability perpendicular to the minima, the angular bond distribution, and the average potential energy per particle. The particle arrangement was investigated in dependence of the importance of particle-potential and particle-particle interactions by changing the potential amplitude and particle concentration, respectively. An increase in the potential amplitude leads to a stronger localization, especially of the large particles, but also results in an increasing fraction of small particles being located closer to the potential maxima, which also occurs upon increasing the particle density. Furthermore, increasing the potential amplitude induces a local demixing of the two particle species, whereas an increase in the total packing fraction favors a more homogeneous arrangement.
Acceleration of the Particle Swarm Optimization for Peierls–Nabarro modeling of dislocations in conventional and high-entropy alloys

DOE PAGES

Pei, Zongrui; Max-Planck-Inst. fur Eisenforschung, Duseldorf; Eisenbach, Markus

2017-02-06

Dislocations are among the most important defects in determining the mechanical properties of both conventional alloys and high-entropy alloys. The Peierls-Nabarro model supplies an efficient pathway to their geometries and mobility. The difficulty in solving the integro-differential Peierls-Nabarro equation is how to effectively avoid the local minima in the energy landscape of a dislocation core. Among the other methods to optimize the dislocation core structures, we choose the algorithm of Particle Swarm Optimization, an algorithm that simulates the social behaviors of organisms. By employing more particles (bigger swarm) and more iterative steps (allowing them to explore for longer time), themore » local minima can be effectively avoided. But this would require more computational cost. The advantage of this algorithm is that it is readily parallelized in modern high computing architecture. We demonstrate the performance of our parallelized algorithm scales linearly with the number of employed cores.« less
A LAMMPS implementation of volume-temperature replica exchange molecular dynamics

NASA Astrophysics Data System (ADS)

Liu, Liang-Chun; Kuo, Jer-Lai

2015-04-01

A driver module for executing volume-temperature replica exchange molecular dynamics (VTREMD) was developed for the LAMMPS package. As a patch code, the VTREMD module performs classical molecular dynamics (MD) with Monte Carlo (MC) decisions between MD runs. The goal of inserting the MC step was to increase the breadth of sampled configurational space. In this method, states receive better sampling by making temperature or density swaps with their neighboring states. As an accelerated sampling method, VTREMD is particularly useful to explore states at low temperatures, where systems are easily trapped in local potential wells. As functional examples, TIP4P/Ew and TIP4P/2005 water models were analyzed using VTREMD. The phase diagram in this study covered the deeply supercooled regime, and this test served as a suitable demonstration of the usefulness of VTREMD in overcoming the slow dynamics problem. To facilitate using the current code, attention was also paid on how to optimize the exchange efficiency by using grid allocation. VTREMD was useful for studying systems with rough energy landscapes, such as those with numerous local minima or multiple characteristic time scales.
Determination of hyporheic travel time distributions and other parameters from concurrent conservative and reactive tracer tests by local-in-global optimization

NASA Astrophysics Data System (ADS)

Knapp, Julia L. A.; Cirpka, Olaf A.

2017-06-01

The complexity of hyporheic flow paths requires reach-scale models of solute transport in streams that are flexible in their representation of the hyporheic passage. We use a model that couples advective-dispersive in-stream transport to hyporheic exchange with a shape-free distribution of hyporheic travel times. The model also accounts for two-site sorption and transformation of reactive solutes. The coefficients of the model are determined by fitting concurrent stream-tracer tests of conservative (fluorescein) and reactive (resazurin/resorufin) compounds. The flexibility of the shape-free models give rise to multiple local minima of the objective function in parameter estimation, thus requiring global-search algorithms, which is hindered by the large number of parameter values to be estimated. We present a local-in-global optimization approach, in which we use a Markov-Chain Monte Carlo method as global-search method to estimate a set of in-stream and hyporheic parameters. Nested therein, we infer the shape-free distribution of hyporheic travel times by a local Gauss-Newton method. The overall approach is independent of the initial guess and provides the joint posterior distribution of all parameters. We apply the described local-in-global optimization method to recorded tracer breakthrough curves of three consecutive stream sections, and infer section-wise hydraulic parameter distributions to analyze how hyporheic exchange processes differ between the stream sections.
The role of molecular structure of sugar-phosphate backbone and nucleic acid bases in the formation of single-stranded and double-stranded DNA structures.

PubMed

Poltev, Valeri; Anisimov, Victor M; Danilov, Victor I; Garcia, Dolores; Sanchez, Carolina; Deriabina, Alexandra; Gonzalez, Eduardo; Rivas, Francisco; Polteva, Nina

2014-06-01

Our previous DFT computations of deoxydinucleoside monophosphate complexes with Na(+)-ions (dDMPs) have demonstrated that the main characteristics of Watson-Crick (WC) right-handed duplex families are predefined in the local energy minima of dDMPs. In this work, we study the mechanisms of contribution of chemically monotonous sugar-phosphate backbone and the bases into the double helix irregularity. Geometry optimization of sugar-phosphate backbone produces energy minima matching the WC DNA conformations. Studying the conformational variability of dDMPs in response to sequence permutation, we found that simple replacement of bases in the previously fully optimized dDMPs, e.g. by constructing Pyr-Pur from Pur-Pyr, and Pur-Pyr from Pyr-Pur sequences, while retaining the backbone geometry, automatically produces the mutual base position characteristic of the target sequence. Based on that, we infer that the directionality and the preferable regions of the sugar-phosphate torsions, combined with the difference of purines from pyrimidines in ring shape, determines the sequence dependence of the structure of WC DNA. No such sequence dependence exists in dDMPs corresponding to other DNA conformations (e.g., Z-family and Hoogsteen duplexes). Unlike other duplexes, WC helix is unique by its ability to match the local energy minima of the free single strand to the preferable conformations of the duplex. Copyright © 2013 Wiley Periodicals, Inc.
Cross-flow vortex structure and transition measurements using multi-element hot films

NASA Technical Reports Server (NTRS)

Agarwal, Naval K.; Mangalam, Siva M.; Maddalon, Dal V.; Collier, Fayette S., Jr.

1991-01-01

An experiment on a 45-degree swept wing was conducted to study three-dimensional boundary-layer characteristics using surface-mounted, micro-thin, multi-element hot-film sensors. Cross-flow vortex structure and boundary-layer transition were measured from the simultaneously acquired signals of the hot films. Spanwise variation of the root-mean-square (RMS) hot-film signal show a local minima and maxima. The distance between two minima corresponds to the stationary cross-flow vortex wavelength and agrees with naphthalene flow-visualization results. The chordwise and spanwise variation of amplified traveling (nonstationary) cross-flow disturbance characteristics were measured as Reynolds number was varied. The frequency of the most amplified cross-flow disturbances agrees with linear stability theory.
Reducing Memory Cost of Exact Diagonalization using Singular Value Decomposition

NASA Astrophysics Data System (ADS)

Weinstein, Marvin; Chandra, Ravi; Auerbach, Assa

2012-02-01

We present a modified Lanczos algorithm to diagonalize lattice Hamiltonians with dramatically reduced memory requirements. In contrast to variational approaches and most implementations of DMRG, Lanczos rotations towards the ground state do not involve incremental minimizations, (e.g. sweeping procedures) which may get stuck in false local minima. The lattice of size N is partitioned into two subclusters. At each iteration the rotating Lanczos vector is compressed into two sets of nsvd small subcluster vectors using singular value decomposition. For low entanglement entropy See, (satisfied by short range Hamiltonians), the truncation error is bounded by (-nsvd^1/See). Convergence is tested for the Heisenberg model on Kagom'e clusters of 24, 30 and 36 sites, with no lattice symmetries exploited, using less than 15GB of dynamical memory. Generalization of the Lanczos-SVD algorithm to multiple partitioning is discussed, and comparisons to other techniques are given. Reference: arXiv:1105.0007

Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.

PubMed

Schenk, Emily R; Nau, Frederic; Fernandez-Lima, Francisco

2015-06-01

The ability to correlate experimental ion mobility data with candidate structures from theoretical modeling provides a powerful analytical and structural tool for the characterization of biomolecules. In the present paper, a theoretical workflow is described to generate and assign candidate structures for experimental trapped ion mobility and H/D exchange (HDX-TIMS-MS) data following molecular dynamics simulations and statistical filtering. The applicability of the theoretical predictor is illustrated for a peptide and protein example with multiple conformations and kinetic intermediates. The described methodology yields a low computational cost and a simple workflow by incorporating statistical filtering and molecular dynamics simulations. The workflow can be adapted to different IMS scenarios and CCS calculators for a more accurate description of the IMS experimental conditions. For the case of the HDX-TIMS-MS experiments, molecular dynamics in the "TIMS box" accounts for a better sampling of the molecular intermediates and local energy minima.
Correlation of microphotoluminescence spectroscopy, scanning transmission electron microscopy, and atom probe tomography on a single nano-object containing an InGaN/GaN multiquantum well system.

PubMed

Rigutti, Lorenzo; Blum, Ivan; Shinde, Deodatta; Hernández-Maldonado, David; Lefebvre, Williams; Houard, Jonathan; Vurpillot, François; Vella, Angela; Tchernycheva, Maria; Durand, Christophe; Eymery, Joël; Deconihout, Bernard

2014-01-08

A single nanoscale object containing a set of InGaN/GaN nonpolar multiple-quantum wells has been analyzed by microphotoluminescence spectroscopy (μPL), high-resolution scanning transmission electron microscopy (HR-STEM) and atom probe tomography (APT). The correlated measurements constitute a rich and coherent set of data supporting the interpretation that the observed μPL narrow emission lines, polarized perpendicularly to the crystal c-axis and with energies in the interval 2.9-3.3 eV, are related to exciton states localized in potential minima induced by the irregular 3D In distribution within the quantum well (QW) planes. This novel method opens up interesting perspectives, as it will be possible to apply it on a wide class of quantum confining emitters and nano-objects.
TMI Rain Rate Estimation Over Land and Ocean Utilizing Convective and Stratiform Discrimination

NASA Technical Reports Server (NTRS)

Prabhakara, C.; Iacovazzi, R., Jr.; Weinman, J. A.; Dalu, G.

1999-01-01

Tropical Rainfall Measuring Mission (TRMM) Microwave Imager (TMI) radiometer brightness temperature data in the 85 GHz channel (T85) reveal distinct local minima in a regional map containing a Mesoscale Convective System (MCS). This is because of relatively small footprint size (approximately 5.5 km) and strong extinction properties in this channel of the TMI. A map of rain rate for that region, deduced from simultaneous measurements made by the Precipitation Radar (PR) on board the TRMM satellite, reveals that these T85 minima, produced by scattering, correspond to local PR rain maxima. Utilizing the PR rain rate map as a guide, we infer from TMI data the presence of three different kinds of thunderstorms or Cbs. They are young, mature, and decaying Cbs that have a scale of about 20 km on the average. Two parameters enable us to infer these three kinds of Cbs objectively: a) the magnitude of scattering depression deduced from local T85 minima and b) the mean horizontal gradient of T85 around such minima. Knowing the category of a given Cb, we can estimate the rain rate associated with it. Such estimation is done with the help of relationships linking T85 minimum to rain rate in each Cb type. Similarly, a weak background rain rate in all the areas where T85 is less than 260 K is deduced with another relationship linking T85 to rain rate. In our rain retrieval model, this background rain constitutes the stratiform rain where the Cbs are absent. Initially, these relationships are optimized or tuned utilizing the PR and TMI data of a few MCS events. After such tuning, the model is applied to independent MCS cases. The areal distribution of light (1-10 mm/hr), moderate (10-20 mm/hr), and intense (> 20 mm/hr) rain rates are retrieved satisfactorally. Accuracy in the estimates of the light, moderate and intense rain areas and the mean rain rates associated with such areas in these independent MCS cases is on the average about 15%. Taking advantage of this ability of our retrieval method, one could derive the latent heat input into the atmosphere over the 760 km wide swath of the TMI radiometer in the tropics.
[Automated processing of electrophysiologic signals].

PubMed

Korenevskiĭ, N A; Gubanov, V V

1995-01-01

The paper outlines a diagram of a multichannel analyzer of electrophysiological signals while are significantly non-stationary (such as those of electroencephalograms, myograms, etc.), by using a method based on the ranging procedure by the change-over points which may be the points of infection, impaired locality, minima, maxima, discontinuity, etc.
Computational study of the rovibrational spectrum of CO₂-CS₂.

PubMed

Brown, James; Wang, Xiao-Gang; Carrington, Tucker; Grubbs, G S; Dawes, Richard

2014-03-21

A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for CO2-CS2. The potential is made by fitting energies obtained from explicitly correlated coupled-cluster calculations using an interpolating moving least squares method. The rovibrational Schrödinger equation is solved with a symmetry-adapted Lanczos algorithm and an uncoupled product basis set. All four intermolecular coordinates are included in the calculation. In agreement with previous experiments, the global minimum of the potential energy surface (PES) is cross shaped. The PES also has slipped-parallel minima. Rovibrational wavefunctions are localized in the cross minima and the slipped-parallel minima. Vibrational parent analysis was used to assign vibrational labels to rovibrational states. Tunneling occurs between the two cross minima. Because more than one symmetry operation interconverts the two wells, the symmetry (-oo) of the upper component of the tunneling doublet is different from the symmetry (-ee) of the tunneling coordinate. This unusual situation is due to the multidimensional nature of the double well tunneling. For the cross ground vibrational state, calculated rotational constants differ from their experimental counterparts by less than 0.0001 cm(-1). Most rovibrational states were found to be incompatible with the standard effective rotational Hamiltonian often used to fit spectra. This appears to be due to coupling between internal and overall rotation of the dimer. A simple 2D model accounting for internal rotation was used for two cross-shaped fundamentals to obtain good fits.
[Supercomputer investigation of the protein-ligand system low-energy minima].

PubMed

Oferkin, I V; Sulimov, A V; Katkova, E V; Kutov, D K; Grigoriev, F V; Kondakova, O A; Sulimov, V B

2015-01-01

The accuracy of the protein-ligand binding energy calculations and ligand positioning is strongly influenced by the choice of the docking target function. This work demonstrates the evaluation of the five different target functions used in docking: functions based on MMFF94 force field and functions based on PM7 quantum-chemical method accounting or without accounting the implicit solvent model (PCM, COSMO or SGB). For these purposes the ligand positions corresponding to the minima of the target function and the experimentally known ligand positions in the protein active site (crystal ligand positions) were compared. Each function was examined on the same test-set of 16 protein-ligand complexes. The new parallelized docking program FLM based on Monte Carlo search algorithm was developed to perform the comprehensive low-energy minima search and to calculate the protein-ligand binding energy. This study demonstrates that the docking target function based on the MMFF94 force field can be used to detect the crystal or near crystal positions of the ligand by the finding the low-energy local minima spectrum of the target function. The importance of solvent accounting in the docking process for the accurate ligand positioning is also shown. The accuracy of the ligand positioning as well as the correlation between the calculated and experimentally determined protein-ligand binding energies are improved when the MMFF94 force field is substituted by the new PM7 method with implicit solvent accounting.
A unifying model for non-adiabatic coupling at metallic surfaces beyond the local harmonic approximation: From vibrational relaxation to scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Tremblay, Jean Christophe

2013-06-01

A model for treating excitation and relaxation of adsorbates at metallic surfaces induced by non-adiabatic coupling is developed. The derivation is based on the concept of resonant electron transfer, where the adsorbate serves as a molecular bridge for the inelastic transition between an electron source and a sink. In this picture, energy relaxation and scanning tunneling microscopy (STM) at metallic surfaces are treated on an equal footing as a quasi-thermal process. The model goes beyond the local harmonic approximation and allows for an unbiased description of floppy systems with multiple potential wells. Further, the limitation of the product ansatz for the vibronic wave function to include the position-dependence of the non-adiabatic couplings is avoided by explicitly enforcing detailed balance. The theory is applied to the excitation of hydrogen on palladium, which has multiple local potential minima connected by low energy barriers. The main aspects investigated are the lifetimes of adsorbate vibrations in different adsorption sites, as well as the dependence of the excitation, response, and transfer rates on an applied potential bias. The excitation and relaxation simulations reveal intricate population dynamics that depart significantly from the simplistic tunneling model in a truncated harmonic potential. In particular, the population decay from an initially occupied local minimum induced by the contact with an STM tip is found to be better described by a double exponential. The two rates are interpreted as a response to the system perturbation and a transfer rate following the perturbation. The transfer rate is found to obey a power law, as was the case in previous experimental and theoretical work.
Machine learning prediction for classification of outcomes in local minimisation

NASA Astrophysics Data System (ADS)

Das, Ritankar; Wales, David J.

2017-01-01

Machine learning schemes are employed to predict which local minimum will result from local energy minimisation of random starting configurations for a triatomic cluster. The input data consists of structural information at one or more of the configurations in optimisation sequences that converge to one of four distinct local minima. The ability to make reliable predictions, in terms of the energy or other properties of interest, could save significant computational resources in sampling procedures that involve systematic geometry optimisation. Results are compared for two energy minimisation schemes, and for neural network and quadratic functions of the inputs.
Speed and convergence properties of gradient algorithms for optimization of IMRT.

PubMed

Zhang, Xiaodong; Liu, Helen; Wang, Xiaochun; Dong, Lei; Wu, Qiuwen; Mohan, Radhe

2004-05-01

Gradient algorithms are the most commonly employed search methods in the routine optimization of IMRT plans. It is well known that local minima can exist for dose-volume-based and biology-based objective functions. The purpose of this paper is to compare the relative speed of different gradient algorithms, to investigate the strategies for accelerating the optimization process, to assess the validity of these strategies, and to study the convergence properties of these algorithms for dose-volume and biological objective functions. With these aims in mind, we implemented Newton's, conjugate gradient (CG), and the steepest decent (SD) algorithms for dose-volume- and EUD-based objective functions. Our implementation of Newton's algorithm approximates the second derivative matrix (Hessian) by its diagonal. The standard SD algorithm and the CG algorithm with "line minimization" were also implemented. In addition, we investigated the use of a variation of the CG algorithm, called the "scaled conjugate gradient" (SCG) algorithm. To accelerate the optimization process, we investigated the validity of the use of a "hybrid optimization" strategy, in which approximations to calculated dose distributions are used during most of the iterations. Published studies have indicated that getting trapped in local minima is not a significant problem. To investigate this issue further, we first obtained, by trial and error, and starting with uniform intensity distributions, the parameters of the dose-volume- or EUD-based objective functions which produced IMRT plans that satisfied the clinical requirements. Using the resulting optimized intensity distributions as the initial guess, we investigated the possibility of getting trapped in a local minimum. For most of the results presented, we used a lung cancer case. To illustrate the generality of our methods, the results for a prostate case are also presented. For both dose-volume and EUD based objective functions, Newton's method far outperforms other algorithms in terms of speed. The SCG algorithm, which avoids expensive "line minimization," can speed up the standard CG algorithm by at least a factor of 2. For the same initial conditions, all algorithms converge essentially to the same plan. However, we demonstrate that for any of the algorithms studied, starting with previously optimized intensity distributions as the initial guess but for different objective function parameters, the solution frequently gets trapped in local minima. We found that the initial intensity distribution obtained from IMRT optimization utilizing objective function parameters, which favor a specific anatomic structure, would lead to a local minimum corresponding to that structure. Our results indicate that from among the gradient algorithms tested, Newton's method appears to be the fastest by far. Different gradient algorithms have the same convergence properties for dose-volume- and EUD-based objective functions. The hybrid dose calculation strategy is valid and can significantly accelerate the optimization process. The degree of acceleration achieved depends on the type of optimization problem being addressed (e.g., IMRT optimization, intensity modulated beam configuration optimization, or objective function parameter optimization). Under special conditions, gradient algorithms will get trapped in local minima, and reoptimization, starting with the results of previous optimization, will lead to solutions that are generally not significantly different from the local minimum.
Symmetry breaking in linear multipole traps

NASA Astrophysics Data System (ADS)

Pedregosa-Gutierrez, J.; Champenois, C.; Kamsap, M. R.; Hagel, G.; Houssin, M.; Knoop, M.

2018-03-01

Radiofrequency multipole traps have been used for some decades in cold collision experiments and are gaining interest for precision spectroscopy due to their low micromotion contribution and the predicted unusual cold-ion structures. However, the experimental realisation is not yet fully controlled, and open questions in the operation of these devices remain. We present experimental observations of symmetry breaking of the trapping potential in a macroscopic octupole trap with laser-cooled ions. Numerical simulations have been performed in order to explain the appearance of additional local potential minima and be able to control them in a next step. We characterise these additional potential minima, in particular with respect to their position, their potential depth and their probability of population as a function of the radial and angular displacement of the trapping rods.
Relaxation dynamics of C60

NASA Astrophysics Data System (ADS)

Walsh, Tiffany R.; Wales, David J.

1998-10-01

The relaxation dynamics of C60 from high-energy isomers to Buckminsterfullerene is examined using a master equation approach. An exhaustive catalog of the C60 fullerene isomers containing only five- and six-membered rings is combined with knowledge of the Stone-Wales rearrangements that connect all such isomers. Full geometry optimizations have been performed for all the minima and the transition states which connect them up to six Stone-Wales steps away from the global minimum. A density-functional tight-binding potential was employed to provide a quantum mechanical description of the bonding. The resulting picture of the potential energy landscape reveals a "weeping willow" structure which offers a clear explanation for the relatively long relaxation times observed experimentally. We also predict the most important transient local minima on the annealing pathway.
A hybrid neural learning algorithm using evolutionary learning and derivative free local search method.

PubMed

Ghosh, Ranadhir; Yearwood, John; Ghosh, Moumita; Bagirov, Adil

2006-06-01

In this paper we investigate a hybrid model based on the Discrete Gradient method and an evolutionary strategy for determining the weights in a feed forward artificial neural network. Also we discuss different variants for hybrid models using the Discrete Gradient method and an evolutionary strategy for determining the weights in a feed forward artificial neural network. The Discrete Gradient method has the advantage of being able to jump over many local minima and find very deep local minima. However, earlier research has shown that a good starting point for the discrete gradient method can improve the quality of the solution point. Evolutionary algorithms are best suited for global optimisation problems. Nevertheless they are cursed with longer training times and often unsuitable for real world application. For optimisation problems such as weight optimisation for ANNs in real world applications the dimensions are large and time complexity is critical. Hence the idea of a hybrid model can be a suitable option. In this paper we propose different fusion strategies for hybrid models combining the evolutionary strategy with the discrete gradient method to obtain an optimal solution much quicker. Three different fusion strategies are discussed: a linear hybrid model, an iterative hybrid model and a restricted local search hybrid model. Comparative results on a range of standard datasets are provided for different fusion hybrid models.
Path planning for robotic truss assembly

NASA Technical Reports Server (NTRS)

Sanderson, Arthur C.

1993-01-01

A new Potential Fields approach to the robotic path planning problem is proposed and implemented. Our approach, which is based on one originally proposed by Munger, computes an incremental joint vector based upon attraction to a goal and repulsion from obstacles. By repetitively adding and computing these 'steps', it is hoped (but not guaranteed) that the robot will reach its goal. An attractive force exerted by the goal is found by solving for the the minimum norm solution to the linear Jacobian equation. A repulsive force between obstacles and the robot's links is used to avoid collisions. Its magnitude is inversely proportional to the distance. Together, these forces make the goal the global minimum potential point, but local minima can stop the robot from ever reaching that point. Our approach improves on a basic, potential field paradigm developed by Munger by using an active, adaptive field - what we will call a 'flexible' potential field. Active fields are stronger when objects move towards one another and weaker when they move apart. An adaptive field's strength is individually tailored to be just strong enough to avoid any collision. In addition to the local planner, a global planning algorithm helps the planner to avoid local field minima by providing subgoals. These subgoals are based on the obstacles which caused the local planner to fail. A best-first search algorithm A* is used for graph search.
Stochastic Evolutionary Algorithms for Planning Robot Paths

NASA Technical Reports Server (NTRS)

Fink, Wolfgang; Aghazarian, Hrand; Huntsberger, Terrance; Terrile, Richard

2006-01-01

A computer program implements stochastic evolutionary algorithms for planning and optimizing collision-free paths for robots and their jointed limbs. Stochastic evolutionary algorithms can be made to produce acceptably close approximations to exact, optimal solutions for path-planning problems while often demanding much less computation than do exhaustive-search and deterministic inverse-kinematics algorithms that have been used previously for this purpose. Hence, the present software is better suited for application aboard robots having limited computing capabilities (see figure). The stochastic aspect lies in the use of simulated annealing to (1) prevent trapping of an optimization algorithm in local minima of an energy-like error measure by which the fitness of a trial solution is evaluated while (2) ensuring that the entire multidimensional configuration and parameter space of the path-planning problem is sampled efficiently with respect to both robot joint angles and computation time. Simulated annealing is an established technique for avoiding local minima in multidimensional optimization problems, but has not, until now, been applied to planning collision-free robot paths by use of low-power computers.
[Cognitive advantages of the third age: a neural network model of brain aging].

PubMed

Karpenko, M P; Kachalova, L M; Budilova, E V; Terekhin, A T

2009-01-01

We consider a neural network model of age-related cognitive changes in aging brain based on Hopfield network with a sigmoid function of neuron activation. Age is included in the activation function as a parameter in the form of exponential rate denominator, which makes it possible to take into account the weakening of interneuronal links really observed in the aging brain. Analysis of properties of the Lyapunov function associated with the network shows that, with increasing parameter of age, its relief becomes smoother and the number of local minima (network attractors) decreases. As a result, the network gets less frequently stuck in the nearest local minima of the Lyapunov function and reaches a global minimum corresponding to the most effective solution of the cognitive task. It is reasonable to assume that similar changes really occur in the aging brain. Phenomenologically, these changes can be manifested as emergence in aged people of a cognitive quality such as wisdom i.e. ability to find optimal decisions in difficult controversial situations, to distract from secondary aspects and to see the problem as a whole.
Inherent Structure versus Geometric Metric for State Space Discretization

PubMed Central

Liu, Hanzhong; Li, Minghai; Fan, Jue; Huo, Shuanghong

2016-01-01

Inherent structure (IS) and geometry-based clustering methods are commonly used for analyzing molecular dynamics trajectories. ISs are obtained by minimizing the sampled conformations into local minima on potential/effective energy surface. The conformations that are minimized into the same energy basin belong to one cluster. We investigate the influence of the applications of these two methods of trajectory decomposition on our understanding of the thermodynamics and kinetics of alanine tetrapeptide. We find that at the micro cluster level, the IS approach and root-mean-square deviation (RMSD) based clustering method give totally different results. Depending on the local features of energy landscape, the conformations with close RMSDs can be minimized into different minima, while the conformations with large RMSDs could be minimized into the same basin. However, the relaxation timescales calculated based on the transition matrices built from the micro clusters are similar. The discrepancy at the micro cluster level leads to different macro clusters. Although the dynamic models established through both clustering methods are validated approximately Markovian, the IS approach seems to give a meaningful state space discretization at the macro cluster level. PMID:26915811
Localization from near-source quasi-static electromagnetic fields

NASA Astrophysics Data System (ADS)

Mosher, J. C.

1993-09-01

A wide range of research has been published on the problem of estimating the parameters of electromagnetic and acoustical sources from measurements of signals measured at an array of sensors. In the quasi-static electromagnetic cases examined here, the signal variation from a point source is relatively slow with respect to the signal propagation and the spacing of the array of sensors. As such, the location of the point sources can only be determined from the spatial diversity of the received signal across the array. The inverse source localization problem is complicated by unknown model order and strong local minima. The nonlinear optimization problem is posed for solving for the parameters of the quasi-static source model. The transient nature of the sources can be exploited to allow subspace approaches to separate out the signal portion of the spatial correlation matrix. Decomposition techniques are examined for improved processing, and an adaptation of MUltiple SIgnal Characterization (MUSIC) is presented for solving the source localization problem. Recent results on calculating the Cramer-Rao error lower bounds are extended to the multidimensional problem here. This thesis focuses on the problem of source localization in magnetoencephalography (MEG), with a secondary application to thunderstorm source localization. Comparisons are also made between MEG and its electrical equivalent, electroencephalography (EEG). The error lower bounds are examined in detail for several MEG and EEG configurations, as well as localizing thunderstorm cells over Cape Canaveral and Kennedy Space Center. Time-eigenspectrum is introduced as a parsing technique for improving the performance of the optimization problem.
Nonlinear resonances and antiresonances of a forced sonic vacuum

DOE PAGES

Pozharskiy, D.; Zhang, Y.; Williams, M. O.; ...

2015-12-23

We consider a harmonically driven acoustic medium in the form of a (finite length) highly nonlinear granular crystal with an amplitude- and frequency-dependent boundary drive. Despite the absence of a linear spectrum in the system, we identify resonant periodic propagation whereby the crystal responds at integer multiples of the drive period and observe that this can lead to local maxima of transmitted force at its fixed boundary. In addition, we identify and discuss minima of the transmitted force (“antiresonances”) between these resonances. Representative one-parameter complex bifurcation diagrams involve period doublings and Neimark-Sacker bifurcations as well as multiple isolas (e.g., ofmore » period-3, -4, or -5 solutions entrained by the forcing). We combine them in a more detailed, two-parameter bifurcation diagram describing the stability of such responses to both frequency and amplitude variations of the drive. This picture supports a notion of a (purely) “nonlinear spectrum” in a system which allows no sound wave propagation (due to zero sound speed: the so-called sonic vacuum). As a result, we rationalize this behavior in terms of purely nonlinear building blocks: apparent traveling and standing nonlinear waves.« less
The Local Minima Problem in Hierarchical Classes Analysis: An Evaluation of a Simulated Annealing Algorithm and Various Multistart Procedures

ERIC Educational Resources Information Center

Ceulemans, Eva; Van Mechelen, Iven; Leenen, Iwin

2007-01-01

Hierarchical classes models are quasi-order retaining Boolean decomposition models for N-way N-mode binary data. To fit these models to data, rationally started alternating least squares (or, equivalently, alternating least absolute deviations) algorithms have been proposed. Extensive simulation studies showed that these algorithms succeed quite…
Time series analysis of collective motions in proteins

NASA Astrophysics Data System (ADS)

Alakent, Burak; Doruker, Pemra; ćamurdan, Mehmet C.

2004-01-01

The dynamics of α-amylase inhibitor tendamistat around its native state is investigated using time series analysis of the principal components of the Cα atomic displacements obtained from molecular dynamics trajectories. Collective motion along a principal component is modeled as a homogeneous nonstationary process, which is the result of the damped oscillations in local minima superimposed on a random walk. The motion in local minima is described by a stationary autoregressive moving average model, consisting of the frequency, damping factor, moving average parameters and random shock terms. Frequencies for the first 50 principal components are found to be in the 3-25 cm-1 range, which are well correlated with the principal component indices and also with atomistic normal mode analysis results. Damping factors, though their correlation is less pronounced, decrease as principal component indices increase, indicating that low frequency motions are less affected by friction. The existence of a positive moving average parameter indicates that the stochastic force term is likely to disturb the mode in opposite directions for two successive sampling times, showing the modes tendency to stay close to minimum. All these four parameters affect the mean square fluctuations of a principal mode within a single minimum. The inter-minima transitions are described by a random walk model, which is driven by a random shock term considerably smaller than that for the intra-minimum motion. The principal modes are classified into three subspaces based on their dynamics: essential, semiconstrained, and constrained, at least in partial consistency with previous studies. The Gaussian-type distributions of the intermediate modes, called "semiconstrained" modes, are explained by asserting that this random walk behavior is not completely free but between energy barriers.

Pyrrole multimers and pyrrole-acetylene hydrogen bonded complexes studied in N2 and para-H2 matrixes using matrix isolation infrared spectroscopy and ab initio computations

NASA Astrophysics Data System (ADS)

Sarkar, Shubhra; Ramanathan, N.; Gopi, R.; Sundararajan, K.

2017-12-01

Hydrogen bonded interaction of pyrrole multimer and acetylene-pyrrole complexes were studied in N2 and p-H2 matrixes. DFT computations showed T-shaped geometry for the pyrrole dimer and cyclic complex for the trimer and tetramer were the most stable structures, stabilized by Nsbnd H⋯π interactions. The experimental vibrational wavenumbers observed in N2 and p-H2 matrixes for the pyrrole multimers were correlated with the computed wavenumbers. Computations performed at MP2/aug-cc-pVDZ level of theory showed that C2H2 and C4H5N forms 1:1 hydrogen-bonded complexes stabilized by Csbnd H⋯π interaction (Complex A), Nsbnd H⋯π interaction (Complex B) and π⋯π interaction (Complex C), where the former complex is the global minimum and latter two complexes were the first and second local minima, respectively. Experimentally, 1:1 C2H2sbnd C4H5N complexes A (global minimum) and B (first local minimum) were identified from the shifts in the Nsbnd H stretching, Nsbnd H bending, Csbnd H bending region of pyrrole and Csbnd H asymmetric stretching and bending region of C2H2 in N2 and p-H2 matrixes. Computations were also performed for the higher complexes and found two minima corresponding to the 1:2 C2H2sbnd C4H5N and three minima for the 2:1 C2H2sbnd C4H5N complexes. Experimentally the global minimum 1:2 and 2:1 C2H2sbnd C4H5N complexes were identified in N2 and p-H2 matrixes.
Adaptiveness in monotone pseudo-Boolean optimization and stochastic neural computation.

PubMed

Grossi, Giuliano

2009-08-01

Hopfield neural network (HNN) is a nonlinear computational model successfully applied in finding near-optimal solutions of several difficult combinatorial problems. In many cases, the network energy function is obtained through a learning procedure so that its minima are states falling into a proper subspace (feasible region) of the search space. However, because of the network nonlinearity, a number of undesirable local energy minima emerge from the learning procedure, significantly effecting the network performance. In the neural model analyzed here, we combine both a penalty and a stochastic process in order to enhance the performance of a binary HNN. The penalty strategy allows us to gradually lead the search towards states representing feasible solutions, so avoiding oscillatory behaviors or asymptotically instable convergence. Presence of stochastic dynamics potentially prevents the network to fall into shallow local minima of the energy function, i.e., quite far from global optimum. Hence, for a given fixed network topology, the desired final distribution on the states can be reached by carefully modulating such process. The model uses pseudo-Boolean functions both to express problem constraints and cost function; a combination of these two functions is then interpreted as energy of the neural network. A wide variety of NP-hard problems fall in the class of problems that can be solved by the model at hand, particularly those having a monotonic quadratic pseudo-Boolean function as constraint function. That is, functions easily derived by closed algebraic expressions representing the constraint structure and easy (polynomial time) to maximize. We show the asymptotic convergence properties of this model characterizing its state space distribution at thermal equilibrium in terms of Markov chain and give evidence of its ability to find high quality solutions on benchmarks and randomly generated instances of two specific problems taken from the computational graph theory.
Design and implementation of non-linear image processing functions for CMOS image sensor

NASA Astrophysics Data System (ADS)

Musa, Purnawarman; Sudiro, Sunny A.; Wibowo, Eri P.; Harmanto, Suryadi; Paindavoine, Michel

2012-11-01

Today, solid state image sensors are used in many applications like in mobile phones, video surveillance systems, embedded medical imaging and industrial vision systems. These image sensors require the integration in the focal plane (or near the focal plane) of complex image processing algorithms. Such devices must meet the constraints related to the quality of acquired images, speed and performance of embedded processing, as well as low power consumption. To achieve these objectives, low-level analog processing allows extracting the useful information in the scene directly. For example, edge detection step followed by a local maxima extraction will facilitate the high-level processing like objects pattern recognition in a visual scene. Our goal was to design an intelligent image sensor prototype achieving high-speed image acquisition and non-linear image processing (like local minima and maxima calculations). For this purpose, we present in this article the design and test of a 64×64 pixels image sensor built in a standard CMOS Technology 0.35 μm including non-linear image processing. The architecture of our sensor, named nLiRIC (non-Linear Rapid Image Capture), is based on the implementation of an analog Minima/Maxima Unit. This MMU calculates the minimum and maximum values (non-linear functions), in real time, in a 2×2 pixels neighbourhood. Each MMU needs 52 transistors and the pitch of one pixel is 40×40 mu m. The total area of the 64×64 pixels is 12.5mm2. Our tests have shown the validity of the main functions of our new image sensor like fast image acquisition (10K frames per second), minima/maxima calculations in less then one ms.
Precision of Times-of-Minima and the Detection of Low-Mass Third Bodies Orbiting Eclipsing Binaries

NASA Astrophysics Data System (ADS)

Genet, R. M.; Smith, T. C.

2004-12-01

Low-mass third bodies orbiting eclipsing binaries are difficult to detect by way of periodic shifts in photometric times-of-minima because the observational precision of these timings are of the same order as the expected effects of any low-mass companions. We are implementing three approaches to increasing the precision of our times-of-minima. First, we are obtaining many times-of-minima by utilizing relatively low-cost, dedicated telescopes and CCD cameras (10- and 14-inch Meade LX-200 telescopes and SBIG ST7-XE cameras). Operating in a semiautomatic mode, we select an eclipsing binary system, based on its placement in the sky, and observe it all night long - usually many nights in a row. We choose binaries with short enough periods to assure us of obtaining a complete light curve (and hence an eclipse) every night we observe. Second, we are striving to increase the photometric precision of each observation through the use of multiple comparison stars (ensemble photometry). We are also, in conjunction with California Polytechnic State University, investigating other ways of increasing the photometric precision of these low-cost systems (see E. Sturm this conference). Finally, we are utilizing complete, as opposed to partial, light curves in our analysis. Information outside primary eclipses is gathered as a matter of course, and its use can improve precision. A total of 186 complete light curves were obtained at the Dark Ridge and Orion Observatories during the 2004 observing season on six eclipsing binaries (TZ Boo, V523 Cas, RW Com, V1191 Cyg, GM Dra, and V400 Lyr). Please see T. Smith and R. Genet (this conference) for preliminary results on V523 Cas (30+ complete light curves).
Optimal correction and design parameter search by modern methods of rigorous global optimization

NASA Astrophysics Data System (ADS)

Makino, K.; Berz, M.

2011-07-01

Frequently the design of schemes for correction of aberrations or the determination of possible operating ranges for beamlines and cells in synchrotrons exhibit multitudes of possibilities for their correction, usually appearing in disconnected regions of parameter space which cannot be directly qualified by analytical means. In such cases, frequently an abundance of optimization runs are carried out, each of which determines a local minimum depending on the specific chosen initial conditions. Practical solutions are then obtained through an often extended interplay of experienced manual adjustment of certain suitable parameters and local searches by varying other parameters. However, in a formal sense this problem can be viewed as a global optimization problem, i.e. the determination of all solutions within a certain range of parameters that lead to a specific optimum. For example, it may be of interest to find all possible settings of multiple quadrupoles that can achieve imaging; or to find ahead of time all possible settings that achieve a particular tune; or to find all possible manners to adjust nonlinear parameters to achieve correction of high order aberrations. These tasks can easily be phrased in terms of such an optimization problem; but while mathematically this formulation is often straightforward, it has been common belief that it is of limited practical value since the resulting optimization problem cannot usually be solved. However, recent significant advances in modern methods of rigorous global optimization make these methods feasible for optics design for the first time. The key ideas of the method lie in an interplay of rigorous local underestimators of the objective functions, and by using the underestimators to rigorously iteratively eliminate regions that lie above already known upper bounds of the minima, in what is commonly known as a branch-and-bound approach. Recent enhancements of the Differential Algebraic methods used in particle optics for the computation of aberrations allow the determination of particularly sharp underestimators for large regions. As a consequence, the subsequent progressive pruning of the allowed search space as part of the optimization progresses is carried out particularly effectively. The end result is the rigorous determination of the single or multiple optimal solutions of the parameter optimization, regardless of their location, their number, and the starting values of optimization. The methods are particularly powerful if executed in interplay with genetic optimizers generating their new populations within the currently active unpruned space. Their current best guess provides rigorous upper bounds of the minima, which can then beneficially be used for better pruning. Examples of the method and its performance will be presented, including the determination of all operating points of desired tunes or chromaticities, etc. in storage ring lattices.
Venus: radar determination of gravity potential.

PubMed

Shapiro, I I; Pettengill, G H; Sherman, G N; Rogers, A E; Ingalls, R P

1973-02-02

We describe a method for the determination of the gravity potential of Venus from multiple-frequency radar measurements. The method is based on the strong frequency dependence of the absorption of radio waves in Venus' atmosphere. Comparison of the differing radar reflection intensities at several frequencies yields the height of the surface relative to a reference pressure contour; combination with measurements of round-trip echo delays allows the pressure, and hence the gravity potential contour, to be mapped relative to the mean planet radius. Since calibration data from other frequencies are unavailable, the absorption-sensitive Haystack Observatory data have been analyzed under the assumption of uniform surface reflectivity to yield a gravity equipotential contour for the equatorial region and a tentative upper bound of 6 x 10(-4) on the fractional difference of Venus' principal equatorial moments of inertia. The minima in the equipotential contours appear to be associated with topographic minima.
Surface structure. Subatomic resolution force microscopy reveals internal structure and adsorption sites of small iron clusters.

PubMed

Emmrich, Matthias; Huber, Ferdinand; Pielmeier, Florian; Welker, Joachim; Hofmann, Thomas; Schneiderbauer, Maximilian; Meuer, Daniel; Polesya, Svitlana; Mankovsky, Sergiy; Ködderitzsch, Diemo; Ebert, Hubert; Giessibl, Franz J

2015-04-17

Clusters built from individual iron atoms adsorbed on surfaces (adatoms) were investigated by atomic force microscopy (AFM) with subatomic resolution. Single copper and iron adatoms appeared as toroidal structures and multiatom clusters as connected structures, showing each individual atom as a torus. For single adatoms, the toroidal shape of the AFM image depends on the bonding symmetry of the adatom to the underlying structure [twofold for copper on copper(110) and threefold for iron on copper(111)]. Density functional theory calculations support the experimental data. The findings correct our previous work, in which multiple minima in the AFM signal were interpreted as a reflection of the orientation of a single front atom, and suggest that dual and triple minima in the force signal are caused by dimer and trimer tips, respectively. Copyright © 2015, American Association for the Advancement of Science.
An investigation of isomerization pathways of epoxysaccharides

NASA Astrophysics Data System (ADS)

Andrianov, V. M.; Kirillova, S. G.; Zhbankov, R. G.

1997-07-01

Direct and reverse interconversion pathways of six epoxysaccharide molecules, namely, three molecules with epoxypyranose rings: methyl 2,3-anhydro-2,3,4-trideoxy- β- D-lyxohexopyranoside, methyl 2,3-anhydro-4-deoxy- α- D, L-ribo- and - α- D, L-lyxohexopyranosides and three molecules with epoxypyranose rings: methyl 2,6-di- O-acetyl-3,4-anhydro- α- D, L-( 6,6- 2H2) derivatives of talopyranoside and galactopyranoside, and methyl 3,4-anhydro- α- D, L-allopyranoside were simulated by the Wiberg and Boyd method. This made it possible to determine all stationary and intermediate forms in which anhydropyranose rings can exist. Calculations of barrier heights for interconversion and energies of global minima have shown that conformations revealed in X-ray studies are more favorable. Most of the local minima found lie in the vicinity of the boat (B) forms, the other minima correspond to conformations possessing symmetry elements of the skew-boat (S) and twist (T) forms. The interconversion pathways of the molecules investigated are presented on the Cremer-Pople diagram. We studied the effect of various structural factors on the character of conformational transformations, heights of transition barriers, the form of the ground state, and the energy of stationary forms, and their number and location on the Cremer-Pople diagram.
Dimer formation of perylene: An ultracold spectroscopic and computational study

NASA Astrophysics Data System (ADS)

Birer, Ö.; Yurtsever, E.

2015-10-01

The electronic spectra of perylene inside helium nanodroplets recorded by the depletion method are presented. The results show two broad peaks in addition to sharp monomer vibronic transitions due to dimer formation. In order to understand the details of the spectra, first the dimer formation is studied by DFT and SCS-MP2 calculations and then the electronic spectra are calculated at the minima of the potential energy surface (PES). Theoretical calculations show that there are two low-lying energetically degenerate dimer structures; namely a parallel displaced one and a rotated stacked one. PES around these minima is very flat with a number of local minima at higher energies which at the experimental temperatures cannot be populated. Even though thermodynamically these two structures are equally populated, dynamical considerations point out that in helium droplet the parallel displaced geometry is encouraged by the natural alignment of the molecules due to the acquired angular momentum following the pick-up process. The calculated spectrum of the parallel displaced geometry predicts the positions of the dimer transitions within 30 nm of the experimental spectrum. Furthermore, the difference between the two dimer transitions is accurately predicted to be about 25 nm while the experimental difference was about 20 nm. Such a small difference could only be detected due to the ultracold conditions helium nanodroplets provided.
Intensity-enhanced MART for tomographic PIV

NASA Astrophysics Data System (ADS)

Wang, HongPing; Gao, Qi; Wei, RunJie; Wang, JinJun

2016-05-01

A novel technique to shrink the elongated particles and suppress the ghost particles in particle reconstruction of tomographic particle image velocimetry is presented. This method, named as intensity-enhanced multiplicative algebraic reconstruction technique (IntE-MART), utilizes an inverse diffusion function and an intensity suppressing factor to improve the quality of particle reconstruction and consequently the precision of velocimetry. A numerical assessment about vortex ring motion with and without image noise is performed to evaluate the new algorithm in terms of reconstruction, particle elongation and velocimetry. The simulation is performed at seven different seeding densities. The comparison of spatial filter MART and IntE-MART on the probability density function of particle peak intensity suggests that one of the local minima of the distribution can be used to separate the ghosts and actual particles. Thus, ghost removal based on IntE-MART is also introduced. To verify the application of IntE-MART, a real plate turbulent boundary layer experiment is performed. The result indicates that ghost reduction can increase the accuracy of RMS of velocity field.
Automated parameterization of intermolecular pair potentials using global optimization techniques

NASA Astrophysics Data System (ADS)

Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk

2014-12-01

In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and even abortive simulations, noisy simulation results, and especially multiple local minima naturally lead to the use of sophisticated global optimization algorithms. Five diverse algorithms (pure random search, recursive random search, CMA-ES, differential evolution, and taboo search) are compared to our own tailor-made solution named CoSMoS. CoSMoS is an automated workflow. It models the parameters' influence on the simulation observables to detect a globally optimal set of parameters. It is shown how and why this approach is superior to other algorithms. Applied to suitable test functions and simulations for phosgene, CoSMoS effectively reduces the number of required simulations and real time for the optimization task.
Cluster Differences Scaling with a Within-Clusters Loss Component and a Fuzzy Successive Approximation Strategy To Avoid Local Minima.

ERIC Educational Resources Information Center

Heiser, Willem J.; And Others

1997-01-01

The least squares loss function of cluster differences scaling, originally defined only on residuals of pairs allocated to different clusters, is extended with a loss component for pairs allocated to the same cluster. Findings show that this makes the method equivalent to multidimensional scaling with cluster constraints on the coordinates. (SLD)
"In Situ" Observation of a Soap-Film Catenoid--A Simple Educational Physics Experiment

ERIC Educational Resources Information Center

Ito, Masato; Sato, Taku

2010-01-01

The solution to the Euler-Lagrange equation is an extremal functional. To understand that the functional is stationary at local extrema (maxima or minima), we propose a physics experiment that involves using a soap film to form a catenoid. A catenoid is a surface that is formed between two coaxial circular rings and is classified mathematically as…
Acoustic Impedance Inversion of Seismic Data Using Genetic Algorithm

NASA Astrophysics Data System (ADS)

Eladj, Said; Djarfour, Noureddine; Ferahtia, Djalal; Ouadfeul, Sid-Ali

2013-04-01

The inversion of seismic data can be used to constrain estimates of the Earth's acoustic impedance structure. This kind of problem is usually known to be non-linear, high-dimensional, with a complex search space which may be riddled with many local minima, and results in irregular objective functions. We investigate here the performance and the application of a genetic algorithm, in the inversion of seismic data. The proposed algorithm has the advantage of being easily implemented without getting stuck in local minima. The effects of population size, Elitism strategy, uniform cross-over and lower mutation are examined. The optimum solution parameters and performance were decided as a function of the testing error convergence with respect to the generation number. To calculate the fitness function, we used L2 norm of the sample-to-sample difference between the reference and the inverted trace. The cross-over probability is of 0.9-0.95 and mutation has been tested at 0.01 probability. The application of such a genetic algorithm to synthetic data shows that the inverted acoustic impedance section was efficient. Keywords: Seismic, Inversion, acoustic impedance, genetic algorithm, fitness functions, cross-over, mutation.
Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory

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

Kolsbjerg, Esben L.; Groves, Michael N.; Hammer, Bjørk, E-mail: hammer@phys.au.dk

2016-04-28

The adsorption, diffusion, and dissociation of pyridine, C{sub 5}H{sub 5}N, on Pt(111) are investigated with van der Waals-corrected density functional theory. An elaborate search for local minima in the adsorption potential energy landscape reveals that the intact pyridine adsorbs with the aromatic ring parallel to the surface. Piecewise interconnections of the local minima in the energy landscape reveal that the most favourable diffusion path for pyridine has a barrier of 0.53 eV. In the preferred path, the pyridine remains parallel to the surface while performing small single rotational steps with a carbon-carbon double bond hinged above a single Pt atom.more » The origin of the diffusion pathway is discussed in terms of the C{sub 2}–Pt π-bond being stronger than the corresponding CN–Pt π-bond. The energy barrier and reaction enthalpy for dehydrogenation of adsorbed pyridine into an adsorbed, upright bound α-pyridyl species are calculated to 0.71 eV and 0.18 eV, respectively (both zero-point energy corrected). The calculations are used to rationalize previous experimental observations from the literature for pyridine on Pt(111).« less
Unambiguous Signature of the Berry Phase in Intense Laser Dissociation of Diatomic Molecules.

PubMed

Bouakline, Foudhil

2018-05-03

We report strong evidence of Berry phase effects in intense laser dissociation of D 2 + molecules, manifested as Aharonov-Bohm-like oscillations in the photofragment angular distribution (PAD). Our calculations show that this interference pattern strongly depends on the parity of the diatom initial rotational state, (-1) j . Indeed, the PAD local maxima (minima) observed in one case ( j odd) correspond to local minima (maxima) in the other case ( j even). Using simple topological arguments, we clearly show that such interference conversion is a direct signature of the Berry phase. The sole effect of the latter on the rovibrational wave function is a sign change of the relative phase between two interfering components, which wind in opposite senses around a light-induced conical intersection (LICI). Therefore, encirclement of the LICI leads to constructive ( j odd) or destructive ( j even) self-interference of the initial nuclear wavepacket in the dissociative limit. To corroborate our theoretical findings, we suggest an experiment of strong-field indirect dissociation of D 2 + molecules, comparing the PAD of the ortho and para molecular species in directions nearly perpendicular to the laser polarization axis.
Improved transition path sampling methods for simulation of rare events

NASA Astrophysics Data System (ADS)

Chopra, Manan; Malshe, Rohit; Reddy, Allam S.; de Pablo, J. J.

2008-04-01

The free energy surfaces of a wide variety of systems encountered in physics, chemistry, and biology are characterized by the existence of deep minima separated by numerous barriers. One of the central aims of recent research in computational chemistry and physics has been to determine how transitions occur between deep local minima on rugged free energy landscapes, and transition path sampling (TPS) Monte-Carlo methods have emerged as an effective means for numerical investigation of such transitions. Many of the shortcomings of TPS-like approaches generally stem from their high computational demands. Two new algorithms are presented in this work that improve the efficiency of TPS simulations. The first algorithm uses biased shooting moves to render the sampling of reactive trajectories more efficient. The second algorithm is shown to substantially improve the accuracy of the transition state ensemble by introducing a subset of local transition path simulations in the transition state. The system considered in this work consists of a two-dimensional rough energy surface that is representative of numerous systems encountered in applications. When taken together, these algorithms provide gains in efficiency of over two orders of magnitude when compared to traditional TPS simulations.
Radionuclide activities and metal concentrations in sediments of the Sebou Estuary, NW Morocco, following a flooding event.

PubMed

Laissaoui, A; Mas, J L; Hurtado, S; Ziad, N; Villa, M; Benmansour, M

2013-06-01

This study presents metal concentrations (Fe, Mg, Mn, Co, Cu, Zn, Pb, As, Sr and V) and radionuclide activities ((40)K, (137)Cs, (210)Pb, (226)Ra, (228)Ac, (234)Th and (212)Pb) in surface deposits and a sediment core from the Sebou Estuary, Northwest Morocco. Samples were collected in April 2009, about 2 months after a flooding event, and analysed using a well-type coaxial gamma-ray detector and inductively coupled plasma-quadrupole mass spectrometry. Activities of radionuclides and concentrations of almost all elements in surface samples displayed only moderate spatial variation, suggesting homogenous deposition of eroded local soil in response to intense precipitation. Excess (210)Pb displayed relatively constant activity throughout the sediment core, preventing dating and precluding determination of the historical accumulation rates of pollutants at the core site. Some elements showed non-systematic trends with depth and displayed local maxima and minima. Other elements presented relatively systematic concentration trends or relatively constant levels with discrete maxima and/or minima. Except for Mn, Sr and Cr, all metal concentrations in sediment were below levels typical of polluted systems, suggesting little human impact or losses of metals from sediment particles.
Inherent structure versus geometric metric for state space discretization.

PubMed

Liu, Hanzhong; Li, Minghai; Fan, Jue; Huo, Shuanghong

2016-05-30

Inherent structure (IS) and geometry-based clustering methods are commonly used for analyzing molecular dynamics trajectories. ISs are obtained by minimizing the sampled conformations into local minima on potential/effective energy surface. The conformations that are minimized into the same energy basin belong to one cluster. We investigate the influence of the applications of these two methods of trajectory decomposition on our understanding of the thermodynamics and kinetics of alanine tetrapeptide. We find that at the microcluster level, the IS approach and root-mean-square deviation (RMSD)-based clustering method give totally different results. Depending on the local features of energy landscape, the conformations with close RMSDs can be minimized into different minima, while the conformations with large RMSDs could be minimized into the same basin. However, the relaxation timescales calculated based on the transition matrices built from the microclusters are similar. The discrepancy at the microcluster level leads to different macroclusters. Although the dynamic models established through both clustering methods are validated approximately Markovian, the IS approach seems to give a meaningful state space discretization at the macrocluster level in terms of conformational features and kinetics. © 2016 Wiley Periodicals, Inc.
Structural features of small benzene clusters (C6H6)n (n ≤ 30) as investigated with the all-atom OPLS potential.

PubMed

Takeuchi, Hiroshi

2012-10-18

The structures of the simplest aromatic clusters, benzene clusters (C(6)H(6))(n), are not well elucidated. In the present study, benzene clusters (C(6)H(6))(n) (n ≤ 30) were investigated with the all-atom optimized parameters for liquid simulation (OPLS) potential. The global minima and low-lying minima of the benzene clusters were searched with the heuristic method combined with geometrical perturbations. The structural features and growth sequence of the clusters were examined by carrying out local structure analyses and structural similarity evaluation with rotational constants. Because of the anisotropic interaction between the benzene molecules, the local structures consisting of 13 molecules are considerably deviated from regular icosahedron, and the geometries of some of the clusters are inconsistent with the shapes constructed by the interior molecules. The distribution of the angle between the lines normal to two neighboring benzene rings is anisotropic in the clusters, whereas that in the liquid benzene is nearly isotropic. The geometries and energies of the low-lying configurations and the saddle points between them suggest that most of the configurations previously detected in supersonic expansions take different orientations for one to four neighboring molecules.

An overview of regional and local characteristics of aerosols in South Africa using satellite, ground, and modeling data

PubMed Central

Hersey, S. P.; Garland, R. M.; Crosbie, E.; Shingler, T.; Sorooshian, A.; Piketh, S.; Burger, R.

2015-01-01

We present a comprehensive overview of particulate air quality across the five major metropolitan areas of South Africa (Cape Town, Bloemfontein, Johannesburg and Tshwane (Gauteng Province), the Industrial Highveld Air Quality Priority Area (HVAPA), and Durban), based on a decadal (1 January 2000 to 31 December 2009) aerosol climatology from multiple satellite platforms and detailed analysis of ground-based data from 19 sites throughout Gauteng Province. Satellite analysis was based on aerosol optical depth (AOD) from MODIS Aqua and Terra (550 nm) and MISR (555 nm) platforms, Ångström Exponent (α) from MODIS Aqua (550/865 nm) and Terra (470/660 nm), ultraviolet aerosol index (UVAI) from TOMS, and results from the Goddard Ozone Chemistry Aerosol Radiation and Transport (GOCART) model. At continentally influenced sites, AOD, α, and UVAI reach maxima (0.12–0.20, 1.0–1.8, and 1.0–1.2, respectively) during austral spring (September–October), coinciding with a period of enhanced dust generation and the maximum integrated intensity of close-proximity and subtropical fires identified by MODIS Fire Information for Resource Management System (FIRMS). Minima in AOD, α, and UVAI occur during winter. Results from ground monitoring indicate that low-income township sites experience by far the worst particulate air quality in South Africa, with seasonally averaged PM10 concentrations as much as 136 % higher in townships that in industrial areas. We report poor agreement between satellite and ground aerosol measurements, with maximum surface aerosol concentrations coinciding with minima in AOD, α, and UVAI. This result suggests that remotely sensed data are not an appropriate surrogate for ground air quality in metropolitan South Africa. PMID:26312061
Scan-based volume animation driven by locally adaptive articulated registrations.

PubMed

Rhee, Taehyun; Lewis, J P; Neumann, Ulrich; Nayak, Krishna S

2011-03-01

This paper describes a complete system to create anatomically accurate example-based volume deformation and animation of articulated body regions, starting from multiple in vivo volume scans of a specific individual. In order to solve the correspondence problem across volume scans, a template volume is registered to each sample. The wide range of pose variations is first approximated by volume blend deformation (VBD), providing proper initialization of the articulated subject in different poses. A novel registration method is presented to efficiently reduce the computation cost while avoiding strong local minima inherent in complex articulated body volume registration. The algorithm highly constrains the degrees of freedom and search space involved in the nonlinear optimization, using hierarchical volume structures and locally constrained deformation based on the biharmonic clamped spline. Our registration step establishes a correspondence across scans, allowing a data-driven deformation approach in the volume domain. The results provide an occlusion-free person-specific 3D human body model, asymptotically accurate inner tissue deformations, and realistic volume animation of articulated movements driven by standard joint control estimated from the actual skeleton. Our approach also addresses the practical issues arising in using scans from living subjects. The robustness of our algorithms is tested by their applications on the hand, probably the most complex articulated region in the body, and the knee, a frequent subject area for medical imaging due to injuries. © 2011 IEEE
Role of Electrostatics in Protein-RNA Binding: The Global vs the Local Energy Landscape.

PubMed

Ghaemi, Zhaleh; Guzman, Irisbel; Gnutt, David; Luthey-Schulten, Zaida; Gruebele, Martin

2017-09-14

U1A protein-stem loop 2 RNA association is a basic step in the assembly of the spliceosomal U1 small nuclear ribonucleoprotein. Long-range electrostatic interactions due to the positive charge of U1A are thought to provide high binding affinity for the negatively charged RNA. Short range interactions, such as hydrogen bonds and contacts between RNA bases and protein side chains, favor a specific binding site. Here, we propose that electrostatic interactions are as important as local contacts in biasing the protein-RNA energy landscape toward a specific binding site. We show by using molecular dynamics simulations that deletion of two long-range electrostatic interactions (K22Q and K50Q) leads to mutant-specific alternative RNA bound states. One of these states preserves short-range interactions with aromatic residues in the original binding site, while the other one does not. We test the computational prediction with experimental temperature-jump kinetics using a tryptophan probe in the U1A-RNA binding site. The two mutants show the distinct predicted kinetic behaviors. Thus, the stem loop 2 RNA has multiple binding sites on a rough RNA-protein binding landscape. We speculate that the rough protein-RNA binding landscape, when biased to different local minima by electrostatics, could be one way that protein-RNA interactions evolve toward new binding sites and novel function.
TRMM Microwave Radiometer Rain Rate Estimation Method with Convective and Stratiform Discrimination

NASA Technical Reports Server (NTRS)

Prabhakara, Cuddapah; Iacovazzi, R.; Weinman, J. A.; Dalu, G.; Einaudi, Franco (Technical Monitor)

2000-01-01

Tropical Rainfall Measuring Mission (TRMM) Microwave Imager (TMI) radiometer brightness temperature data in the 85 GHz channel (T85) reveal distinct local minima (T85min) in a regional map containing a Mesoscale Convective System (MCS). A map of surface rain rate for that region, deduced from simultaneous measurements made by the Precipitation Radar (PR) on board the TRMM satellite, reveals that these T85min, produced by scattering, correspond to local PR rain maxima. Utilizing the PR rain rate map as a guide, we have developed a TMI algorithm to retrieve convective and stratiform rain. In this algorithm, two parameters are used to classify three kinds of thunderstorms (Cbs) based on the T85 data: a) the magnitude of scattering depression deduced from local T85mi, and b) the mean horizontal gradient of T85 around such minima. Initially, the algorithm is optimized or tuned utilizing the PR and TMI data of a few MCS events. The areal distribution of light (1-10 mm/hr), moderate (10-20 mm/hr), and intense (greater than or equal to 20 mm/hr) rain rates are retrieved on the average with an accuracy of about 15%. Taking advantage of this ability of our retrieval method, one could derive the latent heat input into the atmosphere over the 760 km wide swath of the TMI radiometer in the tropics.
Cloud and convection frequencies over the southeast United States as related to small-scale geographic features

NASA Technical Reports Server (NTRS)

Gibson, Harold M.; Vonder Haar, Thomas H.

1990-01-01

Based on relatively high spatial and temporal resolution satelite data collected at 0700 CST and at each hour from 1000 CST to 1700 CST during the summer of 1986, cloud and convection variations over the area from Mississippi east to Georgia and from the Gulf of Mexico north to Tennessee are discussed. The data analyses show an average maximum cloud frequency over the land areas at 1400 local time and a maximum of deep convection one hour later. Both cloudiness and deep convection are found to be at a maximum during the nocturnal hours over the Gulf of Mexico. Cloud frequency shows a strong relationship to small terrain features. Small fresh water bodies have cloud minima relative to the surroundings in the afternoon hours. Higher, steep terrain shows cloud maxima and the adjacent lower terrain exhibits afternoon cloud minima due to a divergence of mountain breeze caused by the valley.
Amyloid Polymorphism in the Protein Folding and Aggregation Energy Landscape.

PubMed

Adamcik, Jozef; Mezzenga, Raffaele

2018-02-15

Protein folding involves a large number of steps and conformations in which the folding protein samples different thermodynamic states characterized by local minima. Kinetically trapped on- or off-pathway intermediates are metastable folding intermediates towards the lowest absolute energy minima, which have been postulated to be the natively folded state where intramolecular interactions dominate, and the amyloid state where intermolecular interactions dominate. However, this view largely neglects the rich polymorphism found within amyloid species. We review the protein folding energy landscape in view of recent findings identifying specific transition routes among different amyloid polymorphs. Observed transitions such as twisted ribbon→crystal or helical ribbon→nanotube, and forbidden transitions such helical ribbon↛crystal, are discussed and positioned within the protein folding and aggregation energy landscape. Finally, amyloid crystals are identified as the ground state of the protein folding and aggregation energy landscape. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Alien Genetic Algorithm for Exploration of Search Space

NASA Astrophysics Data System (ADS)

Patel, Narendra; Padhiyar, Nitin

2010-10-01

Genetic Algorithm (GA) is a widely accepted population based stochastic optimization technique used for single and multi objective optimization problems. Various versions of modifications in GA have been proposed in last three decades mainly addressing two issues, namely increasing convergence rate and increasing probability of global minima. While both these. While addressing the first issue, GA tends to converge to a local optima and addressing the second issue corresponds the large computational efforts. Thus, to reduce the contradictory effects of these two aspects, we propose a modification in GA by adding an alien member in the population at every generation. Addition of an Alien member in the current population at every generation increases the probability of obtaining global minima at the same time maintaining higher convergence rate. With two test cases, we have demonstrated the efficacy of the proposed GA by comparing with the conventional GA.
Virtual local target method for avoiding local minimum in potential field based robot navigation.

PubMed

Zou, Xi-Yong; Zhu, Jing

2003-01-01

A novel robot navigation algorithm with global path generation capability is presented. Local minimum is a most intractable but is an encountered frequently problem in potential field based robot navigation. Through appointing appropriately some virtual local targets on the journey, it can be solved effectively. The key concept employed in this algorithm are the rules that govern when and how to appoint these virtual local targets. When the robot finds itself in danger of local minimum, a virtual local target is appointed to replace the global goal temporarily according to the rules. After the virtual target is reached, the robot continues on its journey by heading towards the global goal. The algorithm prevents the robot from running into local minima anymore. Simulation results showed that it is very effective in complex obstacle environments.
PAH chemistry at eV internal energies. 1. H-shifted isomers

NASA Astrophysics Data System (ADS)

Trinquier, Georges; Simon, Aude; Rapacioli, Mathias; Gadéa, Florent Xavier

2017-06-01

The PAH family of organic compounds (polycyclic aromatic hydrocarbons), involved in several fields of chemistry, has received particular attention in astrochemistry, where their vibrational spectroscopy, thermodynamics, dynamics, and fragmentation properties are now abundantly documented. This survey aims at drawing trends for low spin-multiplicity surfaces of PAHs bearing internal energies in the range 1-10 eV. It addresses some typical alternatives to the ground-state regular structures of PAHs, making explicit possible intramolecular rearrangements leading to high-lying minima. These isomerisations should be taken into consideration when addressing PAH processing in astrophysical conditions. The first part of this double-entry study focuses on the hydrogen-shifted forms, which bear both a carbene center and a saturated carbon. It rests upon DFT calculations mainly performed on two emblematic PAH representatives, coronene and pyrene, in their neutral and mono- and multi-cationic states. Systematically searched for in neutral species, these H-shifted minima are lying 4-5 eV above the regular all-conjugated forms, and are separated by barriers of about 1 eV. General hydrogen-shifting is found to be easier for cationic species as the relative energies of their H-shifted minima are 1-1.5 eV lower than those for neutral species. As much as possible, classical knowledge and concepts of organic chemistry such as aromaticity and Clar's rules are invoked for result interpretation.
Bubble and skyrmion crystals in frustrated magnets with easy-axis anisotropy

DOE PAGES

Hayami, Satoru; Lin, Shi-Zeng; Batista, Cristian D.

2016-05-12

We clarify the conditions for the emergence of multiple-Q structures out of lattice and easy-axis spin anisotropy in frustrated magnets. By considering magnets whose exchange interaction has multiple global minima in momentum space, we find that both types of anisotropy stabilize triple-Q orderings. Moderate anisotropy leads to a magnetic field-induced skyrmion crystal, which evolves into a bubble crystal for increasing spatial and spin anisotropy. Finally, the bubble crystal exhibits a quasi-continuous (devil’s staircase) temperature dependent ordering wave-vector, characteristic of the competition between frustrated exchange and strong easy-axis anisotropy.
Recent Minima of 171 Eclipsing Binary Stars

NASA Astrophysics Data System (ADS)

Samolyk, G.

2015-12-01

This paper continues the publication of times of minima for 171 eclipsing binary stars from observations reported to the AAVSO EB section. Times of minima from observations received by the author from March 2015 thru October 2015 are presented.
Examination of Bursty Electromagnetic Waves Observed During Intervals of Turbulent Magnetosheath Reconnection

NASA Technical Reports Server (NTRS)

Adrian, Mark L.; Wendel, D. E.

2011-01-01

We investigate observations of intense bursts of electromagnetic waves in association with magnetic reconnection in the turbulent magnetosheath. These structured, broadband bursts occur above 80-Hz, often displaying features reminiscent of absorption bands and are observed at local minima in the magnetic field. We present detailed analyses of these intense bursts of electromagnetic waves and quantify their proximity to X- and O-nulls.
Description of third instars of Cochliomyia minima (Diptera: Calliphoridae) from West Indies, and updated identification key.

PubMed

Yusseff-Vanegas, S

2014-09-01

The blow fly Cochliomyia minima Shannon is endemic to the Caribbean, and it has great potential for forensic applications because of its abundance and broad distribution in the region. However, its larval stages are unknown. Here, I update previously published identification keys by describing for the first time the morphology of C. minima larvae. The larvae of C. minima are found to be very similar to those of Cochliomyia macellaria F., but the former can be easily identified by the oral sclerite completely pigmented, visible as a spike between mouth hooks. The description of C. minima larvae in this study will be useful to forensic scientists in the Caribbean region.
Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods

NASA Astrophysics Data System (ADS)

Gilbert, Kathleen M.; Skawinski, William J.; Misra, Milind; Paris, Kristina A.; Naik, Neelam H.; Buono, Ronald A.; Deutsch, Howard M.; Venanzi, Carol A.

2004-11-01

Methylphenidate (MP) binds to the cocaine binding site on the dopamine transporter and inhibits reuptake of dopamine, but does not appear to have the same abuse potential as cocaine. This study, part of a comprehensive effort to identify a drug treatment for cocaine abuse, investigates the effect of choice of calculation technique and of solvent model on the conformational potential energy surface (PES) of MP and a rigid methylphenidate (RMP) analogue which exhibits the same dopamine transporter binding affinity as MP. Conformational analysis was carried out by the AM1 and AM1/SM5.4 semiempirical molecular orbital methods, a molecular mechanics method (Tripos force field with the dielectric set equal to that of vacuum or water) and the HF/6-31G* molecular orbital method in vacuum phase. Although all three methods differ somewhat in the local details of the PES, the general trends are the same for neutral and protonated MP. In vacuum phase, protonation has a distinctive effect in decreasing the regions of space available to the local conformational minima. Solvent has little effect on the PES of the neutral molecule and tends to stabilize the protonated species. The random search (RS) conformational analysis technique using the Tripos force field was found to be capable of locating the minima found by the molecular orbital methods using systematic grid search. This suggests that the RS/Tripos force field/vacuum phase protocol is a reasonable choice for locating the local minima of MP. However, the Tripos force field gave significantly larger phenyl ring rotational barriers than the molecular orbital methods for MP and RMP. For both the neutral and protonated cases, all three methods found the phenyl ring rotational barriers for the RMP conformers/invertamers (denoted as cte, tte, and cta) to be: cte, tte> MP > cta. Solvation has negligible effect on the phenyl ring rotational barrier of RMP. The B3LYP/6-31G* density functional method was used to calculate the phenyl ring rotational barrier for neutral MP and gave results very similar to those of the HF/6-31G* method.
Water Control Data System Software Manual.

DTIC Science & Technology

1983-02-01

latter computes multiple durations of hydrologic data, finds annual maxima and minima, and assigns probabilities to events by computing annual frequency... SOFWAR I:Cp SiFTK~ARE ACQUISITION GROUP (A) (O lCN I AL(ATI AlI Al I ’IU ~ tT I T R r/ pno..s/oa AAT U I I IT Y~ -------- IN o t i i i I \\ ~~S0I’fY
Recovery from Maunder-like Grand Minima in a Babcock–Leighton Solar Dynamo Model

NASA Astrophysics Data System (ADS)

Karak, Bidya Binay; Miesch, Mark

2018-06-01

The Sun occasionally goes through Maunder-like extended grand minima when its magnetic activity drops considerably from the normal activity level for several decades. Many possible theories have been proposed to explain the origin of these minima. However, how the Sun managed to recover from such inactive phases every time is even more enigmatic. The Babcock–Leighton type dynamos, which are successful in explaining many features of the solar cycle remarkably well, are not expected to operate during grand minima due to the lack of a sufficient number of sunspots. In this Letter, we explore the question of how the Sun could recover from grand minima through the Babcock–Leighton dynamo. In our three-dimensional dynamo model, grand minima are produced spontaneously as a result of random variations in the tilt angle of emerging active regions. We find that the Babcock–Leighton process can still operate during grand minima with only a minimal number of sunspots, and that the model can emerge from such phases without the need for an additional generation mechanism for the poloidal field. The essential ingredient in our model is a downward magnetic pumping, which inhibits the diffusion of the magnetic flux across the solar surface.
From Extraction of Local Structures of Protein Energy Landscapes to Improved Decoy Selection in Template-Free Protein Structure Prediction.

PubMed

Akhter, Nasrin; Shehu, Amarda

2018-01-19

Due to the essential role that the three-dimensional conformation of a protein plays in regulating interactions with molecular partners, wet and dry laboratories seek biologically-active conformations of a protein to decode its function. Computational approaches are gaining prominence due to the labor and cost demands of wet laboratory investigations. Template-free methods can now compute thousands of conformations known as decoys, but selecting native conformations from the generated decoys remains challenging. Repeatedly, research has shown that the protein energy functions whose minima are sought in the generation of decoys are unreliable indicators of nativeness. The prevalent approach ignores energy altogether and clusters decoys by conformational similarity. Complementary recent efforts design protein-specific scoring functions or train machine learning models on labeled decoys. In this paper, we show that an informative consideration of energy can be carried out under the energy landscape view. Specifically, we leverage local structures known as basins in the energy landscape probed by a template-free method. We propose and compare various strategies of basin-based decoy selection that we demonstrate are superior to clustering-based strategies. The presented results point to further directions of research for improving decoy selection, including the ability to properly consider the multiplicity of native conformations of proteins.
The effect of boundary shape and minima selection on single limb stance postural stability.

PubMed

Cobb, Stephen C; Joshi, Mukta N; Bazett-Jones, David M; Earl-Boehm, Jennifer E

2012-11-01

The effect of time-to-boundary minima selection and stability limit definition was investigated during eyes open and eyes closed condition single-limb stance postural stability. Anteroposterior and mediolateral time-to-boundary were computed using the mean and standard deviation (SD) of all time-to-boundary minima during a trial, and the mean and SD of only the 10 absolute time-to-boundary minima. Time-to-boundary with rectangular, trapezoidal, and multisegmented polygon defined stability limits were also calculated. Spearman's rank correlation coefficient test results revealed significant medium-large correlations between anteroposterior and mediolateral time-to-boundary scores calculated using both the mean and SD of the 10 absolute time-to-boundary minima and of all the time-to-boundary minima. Friedman test results revealed significant mediolateral time-to-boundary differences between boundary shape definitions. Follow-up Wilcoxon signed rank test results revealed significant differences between the rectangular boundary shape and both the trapezoidal and multisegmented polygon shapes during the eyes open and eyes closed conditions when both the mean and the SD of the time-to-boundary minima were used to represent postural stability. Significant differences were also revealed between the trapezoidal and multisegmented polygon definitions during the eyes open condition when the SD of the time-to-boundary minima was used to represent postural stability. Based on these findings, the overall results (i.e., stable versus unstable participants or groups) of studies computing postural stability using different minima selection can be compared. With respect to boundary shape, the trapezoid or multisegmented polygon shapes may be more appropriate than the rectangular shape as they more closely represent the anatomical shape of the stance foot.
Multiple Hydrogen Bond Tethers for Grazing Formic Acid in Its Complexes with Phenylacetylene.

PubMed

Karir, Ginny; Kumar, Gaurav; Kar, Bishnu Prasad; Viswanathan, K S

2018-03-01

Complexes of phenylacetylene (PhAc) and formic acid (FA) present an interesting picture, where the two submolecules are tethered, sometimes multiply, by hydrogen bonds. The multiple tentacles adopted by PhAc-FA complexes stem from the fact that both submolecules can, in the same complex, serve as proton acceptors and/or proton donors. The acetylenic and phenyl π systems of PhAc can serve as proton acceptors, while the ≡C-H or -C-H of the phenyl ring can act as a proton donor. Likewise, FA also is amphiprotic. Hence, more than 10 hydrogen-bonded structures, involving O-H···π, C-H···π, and C-H···O contacts, were indicated by our computations, some with multiple tentacles. Interestingly, despite the multiple contacts in the complexes, the barrier between some of the structures is small, and hence, FA grazes around PhAc, even while being tethered to it, with hydrogen bonds. We used matrix isolation infrared spectroscopy to experimentally study the PhAc-FA complexes, with which we located global and a few local minima, involving primarily an O-H···π interaction. Experiments were corroborated by ab initio computations, which were performed using MP2 and M06-2X methods, with 6-311++G (d,p) and aug-cc-pVDZ basis sets. Single-point energy calculations were also done at MP2/CBS and CCSD(T)/CBS levels. The nature, strength, and origin of these noncovalent interactions were studied using AIM, NBO, and LMO-EDA analysis.
Convex central configurations for the n-body problem

NASA Astrophysics Data System (ADS)

Xia, Zhihong

We give a simple proof of a classical result of MacMillan and Bartky (Trans. Amer. Math. Soc. 34 (1932) 838) which states that, for any four positive masses and any assigned order, there is a convex planar central configuration. Moreover, we show that the central configurations we find correspond to local minima of the potential function with fixed moment of inertia. This allows us to show that there are at least six local minimum central configurations for the planar four-body problem. We also show that for any assigned order of five masses, there is at least one convex spatial central configuration of local minimum type. Our method also applies to some other cases.

Crossover from localized to cascade relaxations in metallic glasses

DOE PAGES

Fan, Yue; Iwashita, Takuya; Egami, Takeshi

2015-07-21

Thermally activated deformation is investigated in two metallic glass systems with different cooling histories. By probing the atomic displacements and stress changes on the potential energy landscape, two deformation modes, a localized process and cascade process, have observed. The localized deformation involves fewer than 30 atoms and appears in both systems, and its size is invariant with cooling history. However, the cascade deformation is more frequently observed in the fast quenched system than in the slowly quenched system. As a result, the origin of the cascade process in the fast quenched system is attributed to the higher density of localmore » minima on the underlying potential energy landscape.« less
Weevils versus no weevils: a comparison of Salvinia minima populations in Florida and Louisiana

USDA-ARS?s Scientific Manuscript database

Cyrtobagous salviniae Calder and Sands (Coleoptera: Curculionidae) is a successful biological control agents of aquatic weeds including common salvinia, Salvinia minima. Although S. minima has caused significant problems in Louisiana, it rarely forms persistent mats in Florida, perhaps because of t...
Marginal Shape Deep Learning: Applications to Pediatric Lung Field Segmentation.

PubMed

Mansoor, Awais; Cerrolaza, Juan J; Perez, Geovanny; Biggs, Elijah; Nino, Gustavo; Linguraru, Marius George

2017-02-11

Representation learning through deep learning (DL) architecture has shown tremendous potential for identification, localization, and texture classification in various medical imaging modalities. However, DL applications to segmentation of objects especially to deformable objects are rather limited and mostly restricted to pixel classification. In this work, we propose marginal shape deep learning (MaShDL), a framework that extends the application of DL to deformable shape segmentation by using deep classifiers to estimate the shape parameters. MaShDL combines the strength of statistical shape models with the automated feature learning architecture of DL. Unlike the iterative shape parameters estimation approach of classical shape models that often leads to a local minima, the proposed framework is robust to local minima optimization and illumination changes. Furthermore, since the direct application of DL framework to a multi-parameter estimation problem results in a very high complexity, our framework provides an excellent run-time performance solution by independently learning shape parameter classifiers in marginal eigenspaces in the decreasing order of variation. We evaluated MaShDL for segmenting the lung field from 314 normal and abnormal pediatric chest radiographs and obtained a mean Dice similarity coefficient of 0.927 using only the four highest modes of variation (compared to 0.888 with classical ASM 1 (p-value=0.01) using same configuration). To the best of our knowledge this is the first demonstration of using DL framework for parametrized shape learning for the delineation of deformable objects.
Marginal shape deep learning: applications to pediatric lung field segmentation

NASA Astrophysics Data System (ADS)

Mansoor, Awais; Cerrolaza, Juan J.; Perez, Geovany; Biggs, Elijah; Nino, Gustavo; Linguraru, Marius George

2017-02-01

Representation learning through deep learning (DL) architecture has shown tremendous potential for identification, local- ization, and texture classification in various medical imaging modalities. However, DL applications to segmentation of objects especially to deformable objects are rather limited and mostly restricted to pixel classification. In this work, we propose marginal shape deep learning (MaShDL), a framework that extends the application of DL to deformable shape segmentation by using deep classifiers to estimate the shape parameters. MaShDL combines the strength of statistical shape models with the automated feature learning architecture of DL. Unlike the iterative shape parameters estimation approach of classical shape models that often leads to a local minima, the proposed framework is robust to local minima optimization and illumination changes. Furthermore, since the direct application of DL framework to a multi-parameter estimation problem results in a very high complexity, our framework provides an excellent run-time performance solution by independently learning shape parameter classifiers in marginal eigenspaces in the decreasing order of variation. We evaluated MaShDL for segmenting the lung field from 314 normal and abnormal pediatric chest radiographs and obtained a mean Dice similarity coefficient of 0:927 using only the four highest modes of variation (compared to 0:888 with classical ASM1 (p-value=0:01) using same configuration). To the best of our knowledge this is the first demonstration of using DL framework for parametrized shape learning for the delineation of deformable objects.
Marginal Shape Deep Learning: Applications to Pediatric Lung Field Segmentation

PubMed Central

Mansoor, Awais; Cerrolaza, Juan J.; Perez, Geovanny; Biggs, Elijah; Nino, Gustavo; Linguraru, Marius George

2017-01-01

Representation learning through deep learning (DL) architecture has shown tremendous potential for identification, localization, and texture classification in various medical imaging modalities. However, DL applications to segmentation of objects especially to deformable objects are rather limited and mostly restricted to pixel classification. In this work, we propose marginal shape deep learning (MaShDL), a framework that extends the application of DL to deformable shape segmentation by using deep classifiers to estimate the shape parameters. MaShDL combines the strength of statistical shape models with the automated feature learning architecture of DL. Unlike the iterative shape parameters estimation approach of classical shape models that often leads to a local minima, the proposed framework is robust to local minima optimization and illumination changes. Furthermore, since the direct application of DL framework to a multi-parameter estimation problem results in a very high complexity, our framework provides an excellent run-time performance solution by independently learning shape parameter classifiers in marginal eigenspaces in the decreasing order of variation. We evaluated MaShDL for segmenting the lung field from 314 normal and abnormal pediatric chest radiographs and obtained a mean Dice similarity coefficient of 0.927 using only the four highest modes of variation (compared to 0.888 with classical ASM1 (p-value=0.01) using same configuration). To the best of our knowledge this is the first demonstration of using DL framework for parametrized shape learning for the delineation of deformable objects. PMID:28592911
An annealed chaotic maximum neural network for bipartite subgraph problem.

PubMed

Wang, Jiahai; Tang, Zheng; Wang, Ronglong

2004-04-01

In this paper, based on maximum neural network, we propose a new parallel algorithm that can help the maximum neural network escape from local minima by including a transient chaotic neurodynamics for bipartite subgraph problem. The goal of the bipartite subgraph problem, which is an NP- complete problem, is to remove the minimum number of edges in a given graph such that the remaining graph is a bipartite graph. Lee et al. presented a parallel algorithm using the maximum neural model (winner-take-all neuron model) for this NP- complete problem. The maximum neural model always guarantees a valid solution and greatly reduces the search space without a burden on the parameter-tuning. However, the model has a tendency to converge to a local minimum easily because it is based on the steepest descent method. By adding a negative self-feedback to the maximum neural network, we proposed a new parallel algorithm that introduces richer and more flexible chaotic dynamics and can prevent the network from getting stuck at local minima. After the chaotic dynamics vanishes, the proposed algorithm is then fundamentally reined by the gradient descent dynamics and usually converges to a stable equilibrium point. The proposed algorithm has the advantages of both the maximum neural network and the chaotic neurodynamics. A large number of instances have been simulated to verify the proposed algorithm. The simulation results show that our algorithm finds the optimum or near-optimum solution for the bipartite subgraph problem superior to that of the best existing parallel algorithms.
Phase transitions in colloidal fluids: Kinetically or thermodynamically controlled?

NASA Astrophysics Data System (ADS)

Duran-Olivencia, Miguel A.; Yatsyshin, Peter; Lutsko, James F.; Kalliadasis, Serafim

2017-11-01

In recent years, a flurry of experimental observations suggests that most phase transitions occur in a multistage manner and via intermediate phases. These precursors to the final phase are commonly understood as the local minima of the free energy of the system. Inherently, the classical paradigm of nucleation has no capacity to describe neither the origin nor the role played by these precursors in the nucleation pathway. Here we present a systematic theoretical framework capable of describing the precursor phases in a self-consistent way. We demonstrate that nucleation precursors can appear even in situations involving a single free-energy barrier. This contradicts previous phenomenological approaches, which always characterise intermediate phases as the minima of a complex free-energy landscape. We show that a kinetically-induced mechanism temporarily stabilises an intermediate phase, which thus is not the result of a local minimum of the free energy but a consequence of the entropic cost of cluster formation. Moreover, the appearance of precursors does not seem to influence the overall nucleation time, which is governed by the free-energy barrier. The mechanism uncovered in this study can be used to explain recently reported experimental findings in crystallisation. European Research Council - Advanced Grant No. 247031; Engineering and Physical Sciences Research Council - Grant Nos. EP/L020564 and EP/L025159.
Establishing a Dynamic Self-Adaptation Learning Algorithm of the BP Neural Network and Its Applications

NASA Astrophysics Data System (ADS)

Li, Xiaofeng; Xiang, Suying; Zhu, Pengfei; Wu, Min

2015-12-01

In order to avoid the inherent deficiencies of the traditional BP neural network, such as slow convergence speed, that easily leading to local minima, poor generalization ability and difficulty in determining the network structure, the dynamic self-adaptive learning algorithm of the BP neural network is put forward to improve the function of the BP neural network. The new algorithm combines the merit of principal component analysis, particle swarm optimization, correlation analysis and self-adaptive model, hence can effectively solve the problems of selecting structural parameters, initial connection weights and thresholds and learning rates of the BP neural network. This new algorithm not only reduces the human intervention, optimizes the topological structures of BP neural networks and improves the network generalization ability, but also accelerates the convergence speed of a network, avoids trapping into local minima, and enhances network adaptation ability and prediction ability. The dynamic self-adaptive learning algorithm of the BP neural network is used to forecast the total retail sale of consumer goods of Sichuan Province, China. Empirical results indicate that the new algorithm is superior to the traditional BP network algorithm in predicting accuracy and time consumption, which shows the feasibility and effectiveness of the new algorithm.
Timing of AB And eclipses

NASA Astrophysics Data System (ADS)

Kozyreva, V. S.; Ibrahimov, M. A.; Gaynullina, E. R.; Karimov, R. G.; Hafizov, B. M.; Satovskii, B. L.; Krushevska, V. N.; Kuznyetsova, Yu. G.; Bogomazov, A. I.; Irsmambetova, T. R.; Tutukov, A. V.

2018-01-01

This study aims timing the eclipses of the short period low mass binary star AB And. The times of minima are taken from the literature and from our observations in October 2013 (22 times of minima) and in August 2014 (23 times of minima). We find and discuss an inaccuracy in the determination of the types of minima in the previous investigation by Li et al. (2014). We study the secular evolution of the central binary's orbital period and the possibility of the existence of third and fourth companions in the system.
Global optimization of additive potential energy functions: Predicting binary Lennard-Jones clusters

NASA Astrophysics Data System (ADS)

Kolossváry, István; Bowers, Kevin J.

2010-11-01

We present a method for minimizing additive potential-energy functions. Our hidden-force algorithm can be described as an intricate multiplayer tug-of-war game in which teams try to break an impasse by randomly assigning some players to drop their ropes while the others are still tugging until a partial impasse is reached, then, instructing the dropouts to resume tugging, for all teams to come to a new overall impasse. Utilizing our algorithm in a non-Markovian parallel Monte Carlo search, we found 17 new putative global minima for binary Lennard-Jones clusters in the size range of 90-100 particles. The method is efficient enough that an unbiased search was possible; no potential-energy surface symmetries were exploited. All new minima are comprised of three nested polyicosahedral or polytetrahedral shells when viewed as a nested set of Connolly surfaces (though the shell structure has previously gone unscrutinized, known minima are often qualitatively similar). Unlike known minima, in which the outer and inner shells are comprised of the larger and smaller atoms, respectively, in 13 of the new minima, the atoms are not as clearly separated by size. Furthermore, while some known minima have inner shells stabilized by larger atoms, four of the new minima have outer shells stabilized by smaller atoms.
Iterative h-minima-based marker-controlled watershed for cell nucleus segmentation.

PubMed

Koyuncu, Can Fahrettin; Akhan, Ece; Ersahin, Tulin; Cetin-Atalay, Rengul; Gunduz-Demir, Cigdem

2016-04-01

Automated microscopy imaging systems facilitate high-throughput screening in molecular cellular biology research. The first step of these systems is cell nucleus segmentation, which has a great impact on the success of the overall system. The marker-controlled watershed is a technique commonly used by the previous studies for nucleus segmentation. These studies define their markers finding regional minima on the intensity/gradient and/or distance transform maps. They typically use the h-minima transform beforehand to suppress noise on these maps. The selection of the h value is critical; unnecessarily small values do not sufficiently suppress the noise, resulting in false and oversegmented markers, and unnecessarily large ones suppress too many pixels, causing missing and undersegmented markers. Because cell nuclei show different characteristics within an image, the same h value may not work to define correct markers for all the nuclei. To address this issue, in this work, we propose a new watershed algorithm that iteratively identifies its markers, considering a set of different h values. In each iteration, the proposed algorithm defines a set of candidates using a particular h value and selects the markers from those candidates provided that they fulfill the size requirement. Working with widefield fluorescence microscopy images, our experiments reveal that the use of multiple h values in our iterative algorithm leads to better segmentation results, compared to its counterparts. © 2016 International Society for Advancement of Cytometry. © 2016 International Society for Advancement of Cytometry.
A Topside Equatorial Ionospheric Density and Composition Climatology During and After Extreme Solar Minimum

NASA Technical Reports Server (NTRS)

Klenzing, J. H.; Simoes, F.; Ivanov, S.; Heelis, R. A.; Bilitza, D.; Pfaff, R. F.; Rowland, D. E.

2011-01-01

During the recent solar minimum, solar activity reached the lowest levels observed during the space age. This extremely low solar activity has accompanied a number of unexpected observations in the Earth's ionosphere and thermosphere when compared to previous solar minima. Among these are the fact that the ionosphere is significantly contracted beyond expectations based on empirical models. Climatological altitude profiles of ion density and composition measurements near the magnetic dip equator are constructed from the C/NOFS satellite to characterize the shape of the top side ionosphere during the recent solar minimum and into the new solar cycle. The variation of the profiles with respect to local time, season, and solar activity are compared to the IRI-2007 model. Building on initial results reported by Heelis et al. [2009], here we describe the extent of the contracted ionosphere, which is found to persist throughout 2009. The shape of the ionosphere during 2010 is found to be consistent with observations from previous solar minima.
Topside Equatorial Ionospheric Density and Composition During and After Extreme Solar Minimum

NASA Technical Reports Server (NTRS)

Klenzing, J.; Simoes, F.; Ivanov, S.; Heelis, R. A.; Bilitza, D.; Pfaff, R.; Rowland, D.

2011-01-01

During the recent solar minimum, solar activity reached the lowest levels observed during the space age. This extremely low solar activity has accompanied a number of unexpected observations in the Earth s ionosphere-thermosphere system when compared to previous solar minima. Among these are the fact that the ionosphere is significantly contracted beyond expectations based on empirical models. Altitude profiles of ion density and composition measurements near the magnetic dip equator are constructed from the Communication/Navigation Outage Forecast System (C/NOFS) satellite to characterize the shape of the topside ionosphere during the recent solar minimum and into the new solar cycle. The variation of the profiles with respect to local time, season, and solar activity are compared to the IRI-2007 model. Building on initial results reported by Heelis et al. (2009), here we describe the extent of the contracted ionosphere, which is found to persist throughout 2009. The shape of the ionosphere during 2010 is found to be consistent with observations from previous solar minima.
On the ion-pair dissociation mechanisms in the small NaCl·(H2 O)6 cluster: A perspective from reaction path search calculations.

PubMed

Takayanagi, Toshiyuki; Nakatomi, Taiki; Yonetani, Yoshiteru

2018-04-20

We performed reaction path search calculations for the NaCl·(H 2 O) 6 cluster using the global reaction route mapping (GRRM) code to understand the atomic-level mechanisms of the NaCl → Na + + Cl - ionic dissociation induced by water solvents. Low-lying minima, transition states connecting two local minima and corresponding intrinsic reaction coordinates on the potential energy surface are explored. We found that the NaCl distances at the transitions states for the dissociation pathways were distributed in a relatively wide range of 2.7-3.7 Å and that the NaCl distance at the transition state did not correlate with the commonly used solvation coordinates. This suggests that the definition of the transition states with specific structures as well as good reaction coordinate is very difficult for the ionic dissociation process even in a small water cluster. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
The cosmic radiation in the heliosphere at successive solar minima

NASA Technical Reports Server (NTRS)

Mcdonald, Frank B.; Moraal, Harm; Reinecke, J. P. L.; Lal, Nand; Mcguire, Robert E.

1992-01-01

Cosmic ray observations at 1 AU are compared for the last three solar minimum periods along with the 1977/1989 and 1987 Pioneer 10 and Voyager 1 and 2 data from the outer heliosphere. There is good agreement between the 1965 and 1987 Galactic cosmic ray H and He spectra at 1 AU. Significant and complex differences are found between the 1977/1978 and 1987 measurements of the Galactic and anomalous cosmic ray components at 1 and 15 AU. In the outer heliosphere there are negative latitudinal gradients that reach their maximum magnitude when the inclination of the outer heliosphere current sheet is at a minimum. The radial gradients decrease with heliocentric distance as about 1/r exp 0.7 and do not differ significantly at the successive solar minima. The measured radial and latitudinal gradients are used to estimate the particle transport parameters in the outer heliosphere. Using the local interstellar He spectrum of Webber et al. (1987), it is estimated that the modulation boundary is of the order of 160 AU.
Inhomogeneous screening of gate electric field by interface states in graphene FETs

NASA Astrophysics Data System (ADS)

Singh, Anil Kumar; Gupta, Anjan Kumar

2017-09-01

The electronic states at graphene-SiO2 interface and their inhomogeneity is investigated using the back-gate-voltage dependence of local tunnel spectra acquired with a scanning tunneling microscope. The conductance spectra show two, or occasionally three, minima that evolve along the bias-voltage axis with the back gate voltage. This evolution is modeled using tip-gating and interface states. The energy dependent interface states’ density, Dit(E) , required to model the back-gate evolution of the minima, is found to have significant inhomogeneity in its energy-width. A broad Dit(E) leads to an effect similar to a reduction in the Fermi velocity while the narrow Dit(E) leads to the pinning of the Fermi energy close to the Dirac point, as observed in some places, due to enhanced screening of the gate electric field by the narrow Dit(E) . Finally, this also demonstrates STM as a tool to probe the density of interface states in various 2D Dirac materials.
Segmentation in cohesive systems constrained by elastic environments

NASA Astrophysics Data System (ADS)

Novak, I.; Truskinovsky, L.

2017-04-01

The complexity of fracture-induced segmentation in elastically constrained cohesive (fragile) systems originates from the presence of competing interactions. The role of discreteness in such phenomena is of interest in a variety of fields, from hierarchical self-assembly to developmental morphogenesis. In this paper, we study the analytically solvable example of segmentation in a breakable mass-spring chain elastically linked to a deformable lattice structure. We explicitly construct the complete set of local minima of the energy in this prototypical problem and identify among them the states corresponding to the global energy minima. We show that, even in the continuum limit, the dependence of the segmentation topology on the stretching/pre-stress parameter in this problem takes the form of a devil's type staircase. The peculiar nature of this staircase, characterized by locking in rational microstructures, is of particular importance for biological applications, where its structure may serve as an explanation of the robustness of stress-driven segmentation. This article is part of the themed issue 'Patterning through instabilities in complex media: theory and applications.'
Can nonadditive dispersion forces explain chain formation of nanoparticles?

NASA Astrophysics Data System (ADS)

Kwaadgras, Bas W.; Verdult, Maarten W. J.; Dijkstra, Marjolein; van Roij, René

2013-03-01

We study to what extent dielectric nanoparticles prefer to self-assemble into linear chains or into more compact structures. To calculate the Van der Waals (VdW) attraction between the clusters we use the Coupled Dipole Method (CDM), which treats each atom in the nanoparticle as an inducible oscillating point dipole. The VdW attraction then results from the full many-body interactions between the dipoles. For non-capped nanoparticles, we calculate in which configuration the VdW attraction is maximal. We find that in virtually all cases we studied, many-body effects only result in local potential minima at the linear configuration, as opposed to global ones, and that these metastable minima are in most cases rather shallow compared to the thermal energy. In this work, we also compare the CDM results with those from Hamaker-de Boer and Axilrod-Teller theory to investigate the influence of the many-body effects and the accuracy of these two approximate methods.
14 CFR 121.625 - Alternate Airport weather minima.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 3 2014-01-01 2014-01-01 false Alternate Airport weather minima. 121.625... Alternate Airport weather minima. Except as provided in § 121.624 for ETOPS Alternate Airports, no person may list an airport as an alternate in the dispatch or flight release unless the appropriate weather...
14 CFR 121.625 - Alternate Airport weather minima.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 3 2012-01-01 2012-01-01 false Alternate Airport weather minima. 121.625... Alternate Airport weather minima. Except as provided in § 121.624 for ETOPS Alternate Airports, no person may list an airport as an alternate in the dispatch or flight release unless the appropriate weather...

14 CFR 121.625 - Alternate Airport weather minima.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 3 2011-01-01 2011-01-01 false Alternate Airport weather minima. 121.625... Alternate Airport weather minima. Except as provided in § 121.624 for ETOPS Alternate Airports, no person may list an airport as an alternate in the dispatch or flight release unless the appropriate weather...
14 CFR 121.625 - Alternate Airport weather minima.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 3 2013-01-01 2013-01-01 false Alternate Airport weather minima. 121.625... Alternate Airport weather minima. Except as provided in § 121.624 for ETOPS Alternate Airports, no person may list an airport as an alternate in the dispatch or flight release unless the appropriate weather...
14 CFR 121.625 - Alternate Airport weather minima.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 3 2010-01-01 2010-01-01 false Alternate Airport weather minima. 121.625... Alternate Airport weather minima. Except as provided in § 121.624 for ETOPS Alternate Airports, no person may list an airport as an alternate in the dispatch or flight release unless the appropriate weather...
Essential Roles of Local Auxin Biosynthesis in Plant Development and in Adaptation to Environmental Changes.

PubMed

Zhao, Yunde

2018-04-29

It has been a dominant dogma in plant biology that the self-organizing polar auxin transport system is necessary and sufficient to generate auxin maxima and minima that are essential for almost all aspects of plant growth and development. However, in the past few years, it has become clear that local auxin biosynthesis is required for a suite of developmental processes, including embryogenesis, endosperm development, root development, and floral initiation and patterning. Moreover, it was discovered that local auxin biosynthesis maintains optimal plant growth in response to environmental signals, including light, temperature, pathogens, and toxic metals. In this article, I discuss the recent progress in auxin biosynthesis research and the paradigm shift in recognizing the important roles of local auxin biosynthesis in plant biology.
D3h [A-CE3-A]- (E = Al and Ga, A = Si, Ge, Sn, and Pb): A new class of hexatomic mono-anionic species with trigonal bipyramidal carbon

NASA Astrophysics Data System (ADS)

Wu, Yan-Bo; Li, Yan-Qin; Bai, Hui; Lu, Hai-Gang; Li, Si-Dian; Zhai, Hua-Jin; Wang, Zhi-Xiang

2014-03-01

The non-classical trigonal bipyramidal carbon (TBPC) arrangement generally exists as transition states (TSs) in nucleophilic bimolecular substitution (SN2) reactions. Nevertheless, chemists have been curious about whether such a carbon bonding could be stable in equilibrium structures for decades. As the TBPC arrangement was normally realized as cationic species theoretically and experimentally, only one anionic example ([At-C(CN)3-At]-) was computationally devised. Herein, we report the design of a new class of anionic TBPC species by using the strategy similar to that for stabilizing the non-classical planar hypercoordinate carbon. When electron deficient Al and Ga were used as the equatorial ligands, eight D3h [A-CE3-A]- (E = Al and Ga, A = Si, Ge, Sn, and Pb) TBPC structures were found to be the energy minima rather than TSs at both the B3LYP and MP2 levels. Remarkably, the energetic results at the CCSD(T) optimization level further identify [Ge-CAl3-Ge]- and [Sn-CGa3-Sn]- even to be the global minima and [Si-CAl3-Si]- and [Ge-CGa3-Ge]- to be the local minima, only slightly higher than their global minima. The electronic structure analyses reveal that the substantial ionic C-E bonding, the peripheral E-A covalent bonding, and the axial mc-2e (multi center-two electrons) bonding play roles in stabilizing these TBPC structures. The structural simplicity and the high thermodynamic stability suggest that some of these species may be generated and captured in the gas phase. Furthermore, as mono-anionic species, their first vertical detachment energies are differentiable from those of their nearest isomers, which would facilitate their characterization via experiments such as the negative ion photoelectron spectroscopy.
Microstructure from ferroelastic transitions using strain pseudospin clock models in two and three dimensions: A local mean-field analysis

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Lookman, Turab; Shenoy, Subodh R.

2010-09-01

We show how microstructure can arise in first-order ferroelastic structural transitions, in two and three spatial dimensions, through a local mean-field approximation of their pseudospin Hamiltonians, that include anisotropic elastic interactions. Such transitions have symmetry-selected physical strains as their NOP -component order parameters, with Landau free energies that have a single zero-strain “austenite” minimum at high temperatures, and spontaneous-strain “martensite” minima of NV structural variants at low temperatures. The total free energy also has gradient terms, and power-law anisotropic effective interactions, induced by “no-dislocation” St Venant compatibility constraints. In a reduced description, the strains at Landau minima induce temperature dependent, clocklike ZNV+1 Hamiltonians, with NOP -component strain-pseudospin vectors S⃗ pointing to NV+1 discrete values (including zero). We study elastic texturing in five such first-order structural transitions through a local mean-field approximation of their pseudospin Hamiltonians, that include the power-law interactions. As a prototype, we consider the two-variant square/rectangle transition, with a one-component pseudospin taking NV+1=3 values of S=0,±1 , as in a generalized Blume-Capel model. We then consider transitions with two-component (NOP=2) pseudospins: the equilateral to centered rectangle (NV=3) ; the square to oblique polygon (NV=4) ; the triangle to oblique (NV=6) transitions; and finally the three-dimensional (3D) cubic to tetragonal transition (NV=3) . The local mean-field solutions in two-dimensional and 3D yield oriented domain-wall patterns as from continuous-variable strain dynamics, showing the discrete-variable models capture the essential ferroelastic texturings. Other related Hamiltonians illustrate that structural transitions in materials science can be the source of interesting spin models in statistical mechanics.
Reversible switching of liquid crystalline order permits synthesis of homogeneous populations of dipolar patchy microparticles

DOE PAGES

Wang, Xiaoguang; Miller, Daniel S.; de Pablo, Juan J.; ...

2014-08-15

The spontaneous positioning of colloids on the surfaces of micrometer-sized liquid crystal (LC) droplets and their subsequent polymerization offers the basis of a general and facile method for the synthesis of patchy microparticles. The existence of multiple local energetic minima, however, can generate kinetic traps for colloids on the surfaces of the LC droplets and result in heterogeneous populations of patchy microparticles. To address this issue, in this paper it is demonstrated that adsorbate-driven switching of the internal configurations of LC droplets can be used to sweep colloids to a single location on the LC droplet surfaces, thus resulting inmore » the synthesis of homogeneous populations of patchy microparticles. The surface-driven switching of the LC can be triggered by addition of surfactant or salts, and permits the synthesis of dipolar microparticles as well as “Janus-like” microparticles. Finally, by using magnetic colloids, the utility of the approach is illustrated by synthesizing magnetically responsive patchy microdroplets of LC with either dipolar or quadrupolar symmetry that exhibit distinct optical responses upon application of an external magnetic field.« less
Deep Convolutional Extreme Learning Machine and Its Application in Handwritten Digit Classification

PubMed Central

Yang, Xinyi

2016-01-01

In recent years, some deep learning methods have been developed and applied to image classification applications, such as convolutional neuron network (CNN) and deep belief network (DBN). However they are suffering from some problems like local minima, slow convergence rate, and intensive human intervention. In this paper, we propose a rapid learning method, namely, deep convolutional extreme learning machine (DC-ELM), which combines the power of CNN and fast training of ELM. It uses multiple alternate convolution layers and pooling layers to effectively abstract high level features from input images. Then the abstracted features are fed to an ELM classifier, which leads to better generalization performance with faster learning speed. DC-ELM also introduces stochastic pooling in the last hidden layer to reduce dimensionality of features greatly, thus saving much training time and computation resources. We systematically evaluated the performance of DC-ELM on two handwritten digit data sets: MNIST and USPS. Experimental results show that our method achieved better testing accuracy with significantly shorter training time in comparison with deep learning methods and other ELM methods. PMID:27610128
Deep Convolutional Extreme Learning Machine and Its Application in Handwritten Digit Classification.

PubMed

Pang, Shan; Yang, Xinyi

2016-01-01

In recent years, some deep learning methods have been developed and applied to image classification applications, such as convolutional neuron network (CNN) and deep belief network (DBN). However they are suffering from some problems like local minima, slow convergence rate, and intensive human intervention. In this paper, we propose a rapid learning method, namely, deep convolutional extreme learning machine (DC-ELM), which combines the power of CNN and fast training of ELM. It uses multiple alternate convolution layers and pooling layers to effectively abstract high level features from input images. Then the abstracted features are fed to an ELM classifier, which leads to better generalization performance with faster learning speed. DC-ELM also introduces stochastic pooling in the last hidden layer to reduce dimensionality of features greatly, thus saving much training time and computation resources. We systematically evaluated the performance of DC-ELM on two handwritten digit data sets: MNIST and USPS. Experimental results show that our method achieved better testing accuracy with significantly shorter training time in comparison with deep learning methods and other ELM methods.
The adventive status of Salvinia minima and S. molestain the southern United States and the related distribution of the weevil Cyrtobagous salviniae

USGS Publications Warehouse

Jacono, Colette C.; Davern, Tracy R.; Center, Ted D.

2001-01-01

The recent introduction of Salvinia molesta constitutes a serious threat to aquatic systems in the warm temperate regions of the United States. Salvinia minima, the only other member of Salviniaceae present in North America, is considered native by current floras. Evidence is presented which suggests that Salvinia minima was also introduced to North America, probably during the late 1920s and early 1930s. Likely sites of introduction and subsequent range expansions are identified. The accidentally introduced salvinia weevil, putatively Cyrtobagous salviniae, was found to occur widely on S. minima in Florida but is not established in other states. The disparate distribution of this Salvinia herbivore may account for the reduced aggressiveness of S. minima in Florida as compared to its troublesome growth in Texas and LOUisiana, where the weevil is not yet known.
An ultrafast spectroscopic and quantum mechanical investigation of multiple emissions in push-pull pyridinium derivatives bearing different electron donors.

PubMed

Carlotti, B; Benassi, E; Cesaretti, A; Fortuna, C G; Spalletti, A; Barone, V; Elisei, F

2015-08-28

A joint experimental and theoretical approach, involving state-of-the-art femtosecond fluorescence up-conversion measurements and quantum mechanical computations including vibronic effects, was employed to get a deep insight into the excited state dynamics of two cationic dipolar chromophores (Donor-π-Acceptor(+)) where the electron deficient portion is a N-methyl pyridinium and the electron donor a trimethoxyphenyl or a pyrene, respectively. The ultrafast spectroscopic investigation, and the time resolved area normalised emission spectra in particular, revealed a peculiar multiple emissive behaviour and allowed the distinct emitting states to be remarkably distinguished from solvation dynamics, occurring in water in a similar timescale. The two and three emissions experimentally detected for the trimethoxyphenyl and pyrene derivatives, respectively, were associated with specific local emissive minima in the potential energy surface of S1 on the ground of quantum-mechanical calculations. A low polar and planar Locally Excited (LE) state together with a highly polar and Twisted Intramolecular Charge Transfer (TICT) state is identified to be responsible for the dual emission of the trimethoxyphenyl compound. Interestingly, the more complex photobehaviour of the pyrenyl derivative was explained considering the contribution to the fluorescence coming not only from the LE and TICT states but also from a nearly Planar Intramolecular Charge Transfer (PICT) state, with both the TICT and the PICT generated from LE by progressive torsion around the quasi-single bond between the methylpyridinium and the ethene bridge. These findings point to an interconversion between rotamers for the pyrene compound taking place in its excited state against the Non-equilibrated Excited Rotamers (NEER) principle.
VizieR Online Data Catalog: UY UMa and EF Boo compiled time of minima (Yu+, 2017)

NASA Astrophysics Data System (ADS)

Yu, Y.-X.; Zhang, X.-D.; Hu, K.; Xiang, F.-Y.

2017-11-01

In order to construct the (O-C) diagram to analyze the period change of UY UMa, we have performed a careful search for all available times of light minima. A total of 76 times of light minima were collected and listed in Table 2. >From the literatures and two well-known databases (i.e., the O-C gateway (http://var.astro.cz/ocgate) and the Lichtenknecker database of the BAV (http://www.bav-astro.de/LkDB/index.php)), we have collected a total of 75 available times of light minima for EF Boo, which are summarized in Table 3. (3 data files).
Fast-Flowering Mini-Maize: Seed to Seed in 60 Days

PubMed Central

McCaw, Morgan E.; Wallace, Jason G.; Albert, Patrice S.; Buckler, Edward S.; Birchler, James A.

2016-01-01

Two lines of Zea mays were developed as a short-generation model for maize. The Fast-Flowering Mini-Maize (FFMM) lines A and B are robust inbred lines with a significantly shorter generation time, much smaller stature, and better greenhouse adaptation than traditional maize varieties. Five generations a year are typical. FFMM is the result of a modified double-cross hybrid between four fast-flowering lines: Neuffer’s Early ACR (full color), Alexander’s Early Early Synthetic, Tom Thumb Popcorn, and Gaspe Flint, followed by selection for early flowering and desirable morphology throughout an 11-generation selfing regime. Lines A and B were derived from different progeny of the initial hybrid, and crosses between Mini-Maize A and B exhibit heterosis. The ancestry of each genomic region of Mini-Maize A and B was inferred from the four founder populations using genotyping by sequencing. Other genetic and genomic tools for these lines include karyotypes for both lines A and B, kernel genetic markers y1 (white endosperm) and R1-scm2 (purple endosperm and embryo) introgressed into Mini-Maize A, and ∼24× whole-genome resequencing data for Mini-Maize A. PMID:27440866
Vacuum selection on axionic landscapes

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

Wang, Gaoyuan; Battefeld, Thorsten, E-mail: gaoyuan.wang@stud.uni-goettingen.de, E-mail: tbattefe@astro.physik.uni-goettingen.de

2016-04-01

We compute the distribution of minima that are reached dynamically on multi-field axionic landscapes, both numerically and analytically. Such landscapes are well suited for inflationary model building due to the presence of shift symmetries and possible alignment effects (the KNP mechanism). The resulting distribution of dynamically reached minima differs considerably from the naive expectation based on counting all vacua. These differences are more pronounced in the presence of many fields due to dynamical selection effects: while low lying minima are preferred as fields roll down the potential, trajectories are also more likely to get trapped by one of the manymore » nearby minima. We show that common analytic arguments based on random matrix theory in the large D-limit to estimate the distribution of minima are insufficient for quantitative arguments pertaining to the dynamically reached ones. This discrepancy is not restricted to axionic potentials. We provide an empirical expression for the expectation value of such dynamically reached minimas' height and argue that the cosmological constant problem is not alleviated in the absence of anthropic arguments. We further comment on the likelihood of inflation on axionic landscapes in the large D-limit.« less
On Quasi-biennial Oscillations in Chromospheric Macrospicules and Their Potential Relation to the Global Solar Magnetic Field

NASA Astrophysics Data System (ADS)

Kiss, T. S.; Erdélyi, R.

2018-04-01

This study aims to provide further evidence for the potential influence of the global solar magnetic field on localized chromospheric jets, the macrospicules (MS). To find a connection between the long-term variation of properties of MS and other solar activity proxies, including, e.g., the temporal variation of the frequency shift of solar global oscillations, sunspot area, etc., a database overarching seven years of observations was compiled. This database contains 362 MS, based on observations at the 30.4 nm of the Atmospheric Imaging Assembly on board the Solar Dynamics Observatory. Three of the five investigated physical properties of MS show a clear long-term temporal variation after smoothing the raw data. Wavelet analysis of the temporal variation of maximum length, maximum area, and average velocity is carried out. The results reveal a strong pattern of periodicities at around 2 years (also referred to as quasi-biennial oscillations—QBOs). A comparison with solar activity proxies that also possess the properties of QBOs provides some interesting features: the minima and maxima of QBOs of MS properties occur at around the same epoch as the minima and maxima of these activity proxies. For most of the time span investigated, the oscillations are out of phase. This out-of-phase behavior was also corroborated by a cross-correlation analysis. These results suggest that the physical processes that generate and drive the long-term evolution of the global solar activity proxies may be coupled to the short-term local physical processes driving the macrospicules, and, therefore modulate the properties of local dynamics.
Computer aided detection of brain micro-bleeds in traumatic brain injury

NASA Astrophysics Data System (ADS)

van den Heuvel, T. L. A.; Ghafoorian, M.; van der Eerden, A. W.; Goraj, B. M.; Andriessen, T. M. J. C.; ter Haar Romeny, B. M.; Platel, B.

2015-03-01

Brain micro-bleeds (BMBs) are used as surrogate markers for detecting diffuse axonal injury in traumatic brain injury (TBI) patients. The location and number of BMBs have been shown to influence the long-term outcome of TBI. To further study the importance of BMBs for prognosis, accurate localization and quantification are required. The task of annotating BMBs is laborious, complex and prone to error, resulting in a high inter- and intra-reader variability. In this paper we propose a computer-aided detection (CAD) system to automatically detect BMBs in MRI scans of moderate to severe neuro-trauma patients. Our method consists of four steps. Step one: preprocessing of the data. Both susceptibility (SWI) and T1 weighted MRI scans are used. The images are co-registered, a brain-mask is generated, the bias field is corrected, and the image intensities are normalized. Step two: initial candidates for BMBs are selected as local minima in the processed SWI scans. Step three: feature extraction. BMBs appear as round or ovoid signal hypo-intensities on SWI. Twelve features are computed to capture these properties of a BMB. Step four: Classification. To identify BMBs from the set of local minima using their features, different classifiers are trained on a database of 33 expert annotated scans and 18 healthy subjects with no BMBs. Our system uses a leave-one-out strategy to analyze its performance. With a sensitivity of 90% and 1.3 false positives per BMB, our CAD system shows superior results compared to state-of-the-art BMB detection algorithms (developed for non-trauma patients).
NMR study of partially filled skutterudites AxCo4Sb12 (A = Yb, Ba, Sr, Ca) and BaxYbyCo4Sb12.

NASA Astrophysics Data System (ADS)

Tian, Yefan; Sirusi, Ali; Ross, Joseph; Ballikaya, Sedat; Uher, Ctirad; Chen, Yuqi; Sekine, Chihiro

Partially filled Co-Sb skutterudites have been of considerable interest as thermoelectric materials, particularly with multiple filling for which high ZT values can be obtained. This is due in part to control of phonon thermal conductivity, but also the change in composition leads to subtle changes in electronic behavior as well as magnetism due both to rare earth filler atoms and to native defects. We measured 59Co NMR on several partially filled AxCo4Sb12 skutterudites in order to investigate such behavior. From the T-dependent NMR shifts along with T1 relaxation times we can separate metallic shift contributions from those due to local moments. We compare the results to predicted band-edge behavior with multiple minima, and the estimated g factors, by matching this behavior to transport measurements. Also the behavior of Yb-filled samples provides an estimate of the conduction band mediation of the magnetic response, and we also find magnetic shifts in Ba-doped skutterudite which we address in terms of Co mixed-valence behavior. This work was supported by the Robert A. Welch Foundation, Grant No. A-1526. Synthesis work was partly supported by the Center for Solar and Thermal Energy Conversion and a Grant-in-Aid for Scientific Research (B) (No. 23340092) from the Japan Society.
Do rivers really obey power-laws? Using continuous high resolution measurements to define bankfull channel and evaluate downstream hydraulic-scaling over large changes in drainage area

NASA Astrophysics Data System (ADS)

Scher, C.; Tennant, C.; Larsen, L.; Bellugi, D. G.

2016-12-01

Advances in remote-sensing technology allow for cost-effective, accurate, high-resolution mapping of river-channel topography and shallow aquatic bathymetry over large spatial scales. A combination of near-infrared and green spectra airborne laser swath mapping was used to map river channel bathymetry and watershed geometry over 90+ river-kilometers (75-1175 km2) of the Greys River in Wyoming. The day of flight wetted channel was identified from green LiDAR returns, and more than 1800 valley-bottom cross-sections were extracted at regular 50-m intervals. The bankfull channel geometry was identified using a "watershed-based" algorithm that incrementally filled local minima to a "spill" point, thereby constraining areas of local convergence and delineating all the potential channels along the cross-section for each distinct "spill stage." Multiple potential channels in alluvial floodplains and lack of clearly defined channel banks in bedrock reaches challenge identification of the bankfull channel based on topology alone. Here we combine a variety of topological measures, geometrical considerations, and stage levels to define a stage-dependent bankfull channel geometry, and compare the results with day of flight wetted channel data. Initial results suggest that channel hydraulic geometry and basin hydrology power-law scaling may not accurately capture downstream channel adjustments for rivers draining complex mountain topography.
Whole-body Motion Planning with Simple Dynamics and Full Kinematics

DTIC Science & Technology

2014-08-01

optimizations can take an excessively long time to run, and may also suffer from local minima. Thus, this approach can become intractable for complex robots...motions like jumping and climbing. Additionally, the point-mass model suggests that the centroidal angular momentum is zero, which is not valid for motions...use in the DARPA Robotics Challenge. A. Jumping Our first example is to command the robot to jump off the ground, as illustrated in Fig.4. We assign
An Evaluation of the Sniffer Global Optimization Algorithm Using Standard Test Functions

NASA Astrophysics Data System (ADS)

Butler, Roger A. R.; Slaminka, Edward E.

1992-03-01

The performance of Sniffer—a new global optimization algorithm—is compared with that of Simulated Annealing. Using the number of function evaluations as a measure of efficiency, the new algorithm is shown to be significantly better at finding the global minimum of seven standard test functions. Several of the test functions used have many local minima and very steep walls surrounding the global minimum. Such functions are intended to thwart global minimization algorithms.

Metastability in the Spin-1 Blume-Emery-Griffiths Model within Constant Coupling Approximation

NASA Astrophysics Data System (ADS)

Ekiz, C.

2017-02-01

In this paper, the equilibrium properties of spin-1 Blume-Emery-Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.
Training product unit neural networks with genetic algorithms

NASA Technical Reports Server (NTRS)

Janson, D. J.; Frenzel, J. F.; Thelen, D. C.

1991-01-01

The training of product neural networks using genetic algorithms is discussed. Two unusual neural network techniques are combined; product units are employed instead of the traditional summing units and genetic algorithms train the network rather than backpropagation. As an example, a neural netork is trained to calculate the optimum width of transistors in a CMOS switch. It is shown how local minima affect the performance of a genetic algorithm, and one method of overcoming this is presented.
A statistical-based scheduling algorithm in automated data path synthesis

NASA Technical Reports Server (NTRS)

Jeon, Byung Wook; Lursinsap, Chidchanok

1992-01-01

In this paper, we propose a new heuristic scheduling algorithm based on the statistical analysis of the cumulative frequency distribution of operations among control steps. It has a tendency of escaping from local minima and therefore reaching a globally optimal solution. The presented algorithm considers the real world constraints such as chained operations, multicycle operations, and pipelined data paths. The result of the experiment shows that it gives optimal solutions, even though it is greedy in nature.
Improving the Fitness of High-Dimensional Biomechanical Models via Data-Driven Stochastic Exploration

PubMed Central

Bustamante, Carlos D.; Valero-Cuevas, Francisco J.

2010-01-01

The field of complex biomechanical modeling has begun to rely on Monte Carlo techniques to investigate the effects of parameter variability and measurement uncertainty on model outputs, search for optimal parameter combinations, and define model limitations. However, advanced stochastic methods to perform data-driven explorations, such as Markov chain Monte Carlo (MCMC), become necessary as the number of model parameters increases. Here, we demonstrate the feasibility and, what to our knowledge is, the first use of an MCMC approach to improve the fitness of realistically large biomechanical models. We used a Metropolis–Hastings algorithm to search increasingly complex parameter landscapes (3, 8, 24, and 36 dimensions) to uncover underlying distributions of anatomical parameters of a “truth model” of the human thumb on the basis of simulated kinematic data (thumbnail location, orientation, and linear and angular velocities) polluted by zero-mean, uncorrelated multivariate Gaussian “measurement noise.” Driven by these data, ten Markov chains searched each model parameter space for the subspace that best fit the data (posterior distribution). As expected, the convergence time increased, more local minima were found, and marginal distributions broadened as the parameter space complexity increased. In the 36-D scenario, some chains found local minima but the majority of chains converged to the true posterior distribution (confirmed using a cross-validation dataset), thus demonstrating the feasibility and utility of these methods for realistically large biomechanical problems. PMID:19272906
Nonclassicality and decoherence of photon-added squeezed coherent Schrödinger kitten states in a Kerr medium

NASA Astrophysics Data System (ADS)

Chakrabarti, R.; Yogesh, V.

2018-01-01

We study the nonclassicality of the evolution of a superposition of an arbitrary number of photon-added squeezed coherent Schrödinger cat states in a nonlinear Kerr medium. The nonlinearity of the medium gives rise to the periodicities of the quantities such as the Wehrl entropy SQ and the negativity δW of the W-distribution, and a series of local minima of these quantities arise at the rational submultiples of the said period. At these local minima the evolving state coincides with the transient Yurke-Stoler type of photon-added squeezed kitten states, which, for the choice of the phase space variables reflecting their macroscopic nature, show extremely short-lived behavior. Proceeding further we provide the closed form tomograms, which furnish the alternate description of these short-lived states. The increasing complexity in the kitten formations induces more number of interference terms that trigger more quantumness of the corresponding states. The nonclassical depth of the photon-added squeezed kitten states are observed to be of maximum possible value. Employing the Lindblad master equation approach we study the amplitude and the phase damping models for the initial state considered here. In the phase damping model the nonclassicality is not completely erased even in the long time limit when the dynamical quantities, such as the negativity δW and the tomogram, assume nontrivial asymptotic values.
Pathways to exotic metastable silicon allotropes

DOE PAGES

Haberl, Bianca; Strobel, Timothy A.; Bradby, Jodie E.

2016-09-27

The Group 14 element silicon possesses a complex free-energy landscape with many (local) minima, allowing for the formation of a variety of unusual structures, some of which may be stabilized at ambient conditions. Such exotic silicon allotropes represent a significant opportunity to address the ever-increasing demand for novel materials with tailored functionality since these exotic forms are expected to exhibit superlative properties including optimized band gaps for solar power conversion. The application of pressure is a well-recognized and uniquely powerful method to access exotic states of silicon since it promotes large changes to atomic bonding. Conventional high-pressure syntheses, however, lackmore » the capability to access many of these local minima and only four forms of exotic silicon allotropes have been recovered over the last 50 years. However, more recently, signifi- cant advances in high pressure methodologies and the use of novel precursor materials have yielded at least three more recoverable exotic Si structures. This review aims to give an overview of these innovative methods of high-pressure application and precursor selection and the recent discoveries of new Si allotropes. The background context of the conventional pressure methods and multitude of predicted new phases are also provided. Furthermore, this review also offers a perspective for possible access to many further exotic functional allotropes not only of silicon but also of other materials, in a technologically feasible manner« less
Learning, memory, and the role of neural network architecture.

PubMed

Hermundstad, Ann M; Brown, Kevin S; Bassett, Danielle S; Carlson, Jean M

2011-06-01

The performance of information processing systems, from artificial neural networks to natural neuronal ensembles, depends heavily on the underlying system architecture. In this study, we compare the performance of parallel and layered network architectures during sequential tasks that require both acquisition and retention of information, thereby identifying tradeoffs between learning and memory processes. During the task of supervised, sequential function approximation, networks produce and adapt representations of external information. Performance is evaluated by statistically analyzing the error in these representations while varying the initial network state, the structure of the external information, and the time given to learn the information. We link performance to complexity in network architecture by characterizing local error landscape curvature. We find that variations in error landscape structure give rise to tradeoffs in performance; these include the ability of the network to maximize accuracy versus minimize inaccuracy and produce specific versus generalizable representations of information. Parallel networks generate smooth error landscapes with deep, narrow minima, enabling them to find highly specific representations given sufficient time. While accurate, however, these representations are difficult to generalize. In contrast, layered networks generate rough error landscapes with a variety of local minima, allowing them to quickly find coarse representations. Although less accurate, these representations are easily adaptable. The presence of measurable performance tradeoffs in both layered and parallel networks has implications for understanding the behavior of a wide variety of natural and artificial learning systems.
On adaptive learning rate that guarantees convergence in feedforward networks.

PubMed

Behera, Laxmidhar; Kumar, Swagat; Patnaik, Awhan

2006-09-01

This paper investigates new learning algorithms (LF I and LF II) based on Lyapunov function for the training of feedforward neural networks. It is observed that such algorithms have interesting parallel with the popular backpropagation (BP) algorithm where the fixed learning rate is replaced by an adaptive learning rate computed using convergence theorem based on Lyapunov stability theory. LF II, a modified version of LF I, has been introduced with an aim to avoid local minima. This modification also helps in improving the convergence speed in some cases. Conditions for achieving global minimum for these kind of algorithms have been studied in detail. The performances of the proposed algorithms are compared with BP algorithm and extended Kalman filtering (EKF) on three bench-mark function approximation problems: XOR, 3-bit parity, and 8-3 encoder. The comparisons are made in terms of number of learning iterations and computational time required for convergence. It is found that the proposed algorithms (LF I and II) are much faster in convergence than other two algorithms to attain same accuracy. Finally, the comparison is made on a complex two-dimensional (2-D) Gabor function and effect of adaptive learning rate for faster convergence is verified. In a nutshell, the investigations made in this paper help us better understand the learning procedure of feedforward neural networks in terms of adaptive learning rate, convergence speed, and local minima.
Spin-diffusions and diffusive molecular dynamics

NASA Astrophysics Data System (ADS)

Farmer, Brittan; Luskin, Mitchell; Plecháč, Petr; Simpson, Gideon

2017-12-01

Metastable configurations in condensed matter typically fluctuate about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of classical molecular dynamics (MD) methods and has spurned the development of a host of approximate algorithms. One recently proposed method is diffusive MD which aims at integrating a system of ordinary differential equations describing the likelihood of occupancy by one of two species, in the case of a binary alloy, while quasistatically evolving the locations of the atoms. While diffusive MD has shown itself to be efficient and provide agreement with observations, it is fundamentally a model, with unclear connections to classical MD. In this work, we formulate a spin-diffusion stochastic process and show how it can be connected to diffusive MD. The spin-diffusion model couples a classical overdamped Langevin equation to a kinetic Monte Carlo model for exchange amongst the species of a binary alloy. Under suitable assumptions and approximations, spin-diffusion can be shown to lead to diffusive MD type models. The key assumptions and approximations include a well-defined time scale separation, a choice of spin-exchange rates, a low temperature approximation, and a mean field type approximation. We derive several models from different assumptions and show their relationship to diffusive MD. Differences and similarities amongst the models are explored in a simple test problem.
Secondary melting events in Semarkona chondrules revealed by compositional zoning in low-Ca pyroxene

NASA Astrophysics Data System (ADS)

Baecker, Bastian; Rubin, Alan E.; Wasson, John T.

2017-08-01

It is well established that many chondrules contain relict grains formed in previous generations of chondrules. We here describe evidence that chondrules experienced multiple mesostasis melting events while remaining closed systems. Spheroidal chondrule shapes resulted from surface-tension effects following a primary heating event that caused substantial melting (≳40%) of the precursor assemblages. In some high-FeO chondrules in LL3.00 Semarkona, low-Ca pyroxene phenocrysts show multiple overgrowth layers produced by secondary melting events. We characterized these layers with the electron microprobe in terms of Fe, Ca and Cr in two Semarkona chondrules. The first low-Ca pyroxene overgrowth that forms after a minor heating/melting event has low Ca and Fe; concentrations of these incompatibles gradually increase over the next 8 ± 4 μm until falling temperatures and slowing diffusion caused growth to stop. The next melting event remelts and mixes the local mesostasis; cooling causes growth of a normal igneously zoned layer. In the simplest cases, the Ca concentrations at the minima gradually increase towards the edge of the phenocryst. Heat deposition during heating events varied over a wide range; the weakest events produced recognizable changes in slopes (that we call "inflections" rather than minima). Large fractions of the individual phenocrysts were formed by the process that produced the overgrowth layers. It appears that overgrowth formation stopped when the Ca content of the mesostasis became high enough to make high-Ca pyroxene a liquidus phase. Both Semarkona chondrules include olivine phenocrysts similar in size and modal abundance to the low-Ca pyroxene phenocrysts. Olivine compositional profiles show symmetrical, apparently normal zoning except for asymmetries attributable to the presence of relict grains. Surface compositions of different olivine phenocrysts in the same chondrule are very similar to one another, consistent with growth from mesostasis in the present chondrule. Hence, these olivines must have experienced the same heating events as the pyroxenes with overgrowths. As argued in earlier papers, the fraction of chondrules heated to low temperatures (sufficient to melt only mesostasis) during nebular heating and melting processes is much larger than the fraction heated sufficiently to melt half or more of the mafic minerals. Melting is expected to result from flash heating in which heat is transported into the chondrule by radiation.
Pivot methods for global optimization

NASA Astrophysics Data System (ADS)

Stanton, Aaron Fletcher

A new algorithm is presented for the location of the global minimum of a multiple minima problem. It begins with a series of randomly placed probes in phase space, and then uses an iterative redistribution of the worst probes into better regions of phase space until a chosen convergence criterion is fulfilled. The method quickly converges, does not require derivatives, and is resistant to becoming trapped in local minima. Comparison of this algorithm with others using a standard test suite demonstrates that the number of function calls has been decreased conservatively by a factor of about three with the same degrees of accuracy. Two major variations of the method are presented, differing primarily in the method of choosing the probes that act as the basis for the new probes. The first variation, termed the lowest energy pivot method, ranks all probes by their energy and keeps the best probes. The probes being discarded select from those being kept as the basis for the new cycle. In the second variation, the nearest neighbor pivot method, all probes are paired with their nearest neighbor. The member of each pair with the higher energy is relocated in the vicinity of its neighbor. Both methods are tested against a standard test suite of functions to determine their relative efficiency, and the nearest neighbor pivot method is found to be the more efficient. A series of Lennard-Jones clusters is optimized with the nearest neighbor method, and a scaling law is found for cpu time versus the number of particles in the system. The two methods are then compared more explicitly, and finally a study in the use of the pivot method for solving the Schroedinger equation is presented. The nearest neighbor method is found to be able to solve the ground state of the quantum harmonic oscillator from a pure random initialization of the wavefunction.
Apparatus for separating particles utilizing engineered acoustic contrast capture particles

DOEpatents

Kaduchak, Gregory; Ward, Michael D

2014-10-21

An apparatus for separating particles from a medium includes a capillary defining a flow path therein that is in fluid communication with a medium source. The medium source includes engineered acoustic contrast capture particle having a predetermined acoustic contrast. The apparatus includes a vibration generator that is operable to produce at least one acoustic field within the flow path. The acoustic field produces a force potential minima for positive acoustic contrast particles and a force potential minima for negative acoustic contrast particles in the flow path and drives the engineered acoustic contrast capture particles to either the force potential minima for positive acoustic contrast particles or the force potential minima for negative acoustic contrast particles.
Apparatus for separating particles utilizing engineered acoustic contrast capture particles

DOEpatents

Kaduchak, Gregory [Los Alamos, NM; Ward, Michael D [Los Alamos, NM

2011-12-27

An apparatus for separating particles from a medium includes a capillary defining a flow path therein that is in fluid communication with a medium source. The medium source includes engineered acoustic contrast capture particle having a predetermined acoustic contrast. The apparatus includes a vibration generator that is operable to produce at least one acoustic field within the flow path. The acoustic field produces a force potential minima for positive acoustic contrast particles and a force potential minima for negative acoustic contrast particles in the flow path and drives the engineered acoustic contrast capture particles to either the force potential minima for positive acoustic contrast particles or the force potential minima for negative acoustic contrast particles.
Quantum Dynamics Study of the Potential Energy Minima Effect on Energy Efficiency for the F- + CH3Cl → FCH3 + Cl- Reaction.

PubMed

Li, Yida; Wang, Yuping; Wang, Dunyou

2017-04-13

The Polanyi rules on the energy efficiency on reactivity are summarized solely from the locations of barriers on the potential energy surfaces. Here, our quantum dynamics study for the F - + CH 3 Cl → FCH 3 + Cl - reaction shows that the two potential energy minima in the entrance channel on the potential energy surface play an essential role in energy efficiency on reactivity. The reactivity of this reaction is dominated by the low collision energies where two distinctive reaction mechanisms involve the two minima in the entrance channel. Overall, the Cl-CH 3 stretching motion and C-H 3 umbrella motion both are more efficient than the translational motion in promoting this reaction. Although this reaction has a negative energy barrier, our study shows that it is the minima in the entrance channel, together with the energy barrier relative to these minima, that determine the energy efficacy on reactivity.
Active appearance pyramids for object parametrisation and fitting.

PubMed

Zhang, Qiang; Bhalerao, Abhir; Dickenson, Edward; Hutchinson, Charles

2016-08-01

Object class representation is one of the key problems in various medical image analysis tasks. We propose a part-based parametric appearance model we refer to as an Active Appearance Pyramid (AAP). The parts are delineated by multi-scale Local Feature Pyramids (LFPs) for superior spatial specificity and distinctiveness. An AAP models the variability within a population with local translations of multi-scale parts and linear appearance variations of the assembly of the parts. It can fit and represent new instances by adjusting the shape and appearance parameters. The fitting process uses a two-step iterative strategy: local landmark searching followed by shape regularisation. We present a simultaneous local feature searching and appearance fitting algorithm based on the weighted Lucas and Kanade method. A shape regulariser is derived to calculate the maximum likelihood shape with respect to the prior and multiple landmark candidates from multi-scale LFPs, with a compact closed-form solution. We apply the 2D AAP on the modelling of variability in patients with lumbar spinal stenosis (LSS) and validate its performance on 200 studies consisting of routine axial and sagittal MRI scans. Intervertebral sagittal and parasagittal cross-sections are typically used for the diagnosis of LSS, we therefore build three AAPs on L3/4, L4/5 and L5/S1 axial cross-sections and three on parasagittal slices. Experiments show significant improvement in convergence range, robustness to local minima and segmentation precision compared with Constrained Local Models (CLMs), Active Shape Models (ASMs) and Active Appearance Models (AAMs), as well as superior performance in appearance reconstruction compared with AAMs. We also validate the performance on 3D CT volumes of hip joints from 38 studies. Compared to AAMs, AAPs achieve a higher segmentation and reconstruction precision. Moreover, AAPs have a significant improvement in efficiency, consuming about half the memory and less than 10% of the training time and 15% of the testing time. Copyright © 2016 Elsevier B.V. All rights reserved.
Comparison of solar activity during last two minima on turn of Activity Cycles 22/23 and 23/24

NASA Astrophysics Data System (ADS)

Gryciuk, Magdalena; Gburek, Szymon; Siarkowski, Marek; Podgorski, Piotr; Sylwester, Janusz; Farnik, Frantisek

2013-07-01

The subject of our work is the review and comparison of solar activity during the last two solar minima that occurred between recent activity cycles. We use the soft X-ray global solar corona observations covering the two nine-months long time intervals in 1997/98 and 2009. Data from RF15-I multichannel photometer are used for the penultimate minimum. For the last unusually deep and prolonged solar activity minimum in 2009 the data from SphinX spectrophotometer are used. Comparison of measurements from both minima takes place in the overlapping energy range 2-15 keV. We focus on the active region formation, evolution and flaring productivity during respective minima.
From sticky-hard-sphere to Lennard-Jones-type clusters

NASA Astrophysics Data System (ADS)

Trombach, Lukas; Hoy, Robert S.; Wales, David J.; Schwerdtfeger, Peter

2018-04-01

A relation MSHS →LJ between the set of nonisomorphic sticky-hard-sphere clusters MSHS and the sets of local energy minima ML J of the (m ,n ) -Lennard-Jones potential Vmn LJ(r ) =ɛ/n -m [m r-n-n r-m] is established. The number of nonisomorphic stable clusters depends strongly and nontrivially on both m and n and increases exponentially with increasing cluster size N for N ≳10 . While the map from MSHS→MSHS →LJ is noninjective and nonsurjective, the number of Lennard-Jones structures missing from the map is relatively small for cluster sizes up to N =13 , and most of the missing structures correspond to energetically unfavorable minima even for fairly low (m ,n ) . Furthermore, even the softest Lennard-Jones potential predicts that the coordination of 13 spheres around a central sphere is problematic (the Gregory-Newton problem). A more realistic extended Lennard-Jones potential chosen from coupled-cluster calculations for a rare gas dimer leads to a substantial increase in the number of nonisomorphic clusters, even though the potential curve is very similar to a (6,12)-Lennard-Jones potential.
Feature detection on 3D images of dental imprints

NASA Astrophysics Data System (ADS)

Mokhtari, Marielle; Laurendeau, Denis

1994-09-01

A computer vision approach for the extraction of feature points on 3D images of dental imprints is presented. The position of feature points are needed for the measurement of a set of parameters for automatic diagnosis of malocclusion problems in orthodontics. The system for the acquisition of the 3D profile of the imprint, the procedure for the detection of the interstices between teeth, and the approach for the identification of the type of tooth are described, as well as the algorithm for the reconstruction of the surface of each type of tooth. A new approach for the detection of feature points, called the watershed algorithm, is described in detail. The algorithm is a two-stage procedure which tracks the position of local minima at four different scales and produces a final map of the position of the minima. Experimental results of the application of the watershed algorithm on actual 3D images of dental imprints are presented for molars, premolars and canines. The segmentation approach for the analysis of the shape of incisors is also described in detail.
Diurnal water relations of walnut trees - Implications for remote sensing

NASA Technical Reports Server (NTRS)

Weber, James A.; Ustin, Susan L.

1991-01-01

Leaflet water content (WC), relative water content (RWC), and water potential, Phi(lf) were measured as indicators of diurnal change in tree water status in an experimental walnut orchard receiving two irrigation treatments: 100 and 33 percent of potential evapotranspiration (PET). Diurnal change was greatest in Phi(lf) throughout the experimental period, with minima occurring each day in early to mid-afternoon and maxima between midnight and sunrise. Leaflet WC and RWC were lower in the afternoon than at night, but had greater variability so that the diurnal pattern was not as clear. Comparison between the pattern of Phi(lf) and dielectric constants (DCs) measured from probes inserted 2 cm into a tree hole showed that both declined nearly in parallel in the morning. Phi(lf) recovered more rapidly than DC in the afternoon. This temporal discrepancy could be caused by cavitation of xylem elements in the vicinity of the DC probe. Microwave backscatter for L- and X-bands also measured diurnal variation that had local minima in the afternoon, but the pattern among wavelength and polarization signatures was complex.
Segmentation in cohesive systems constrained by elastic environments

PubMed Central

Novak, I.

2017-01-01

The complexity of fracture-induced segmentation in elastically constrained cohesive (fragile) systems originates from the presence of competing interactions. The role of discreteness in such phenomena is of interest in a variety of fields, from hierarchical self-assembly to developmental morphogenesis. In this paper, we study the analytically solvable example of segmentation in a breakable mass–spring chain elastically linked to a deformable lattice structure. We explicitly construct the complete set of local minima of the energy in this prototypical problem and identify among them the states corresponding to the global energy minima. We show that, even in the continuum limit, the dependence of the segmentation topology on the stretching/pre-stress parameter in this problem takes the form of a devil's type staircase. The peculiar nature of this staircase, characterized by locking in rational microstructures, is of particular importance for biological applications, where its structure may serve as an explanation of the robustness of stress-driven segmentation. This article is part of the themed issue ‘Patterning through instabilities in complex media: theory and applications.’ PMID:28373383

From sticky-hard-sphere to Lennard-Jones-type clusters.

PubMed

Trombach, Lukas; Hoy, Robert S; Wales, David J; Schwerdtfeger, Peter

2018-04-01

A relation M_{SHS→LJ} between the set of nonisomorphic sticky-hard-sphere clusters M_{SHS} and the sets of local energy minima M_{LJ} of the (m,n)-Lennard-Jones potential V_{mn}^{LJ}(r)=ɛ/n-m[mr^{-n}-nr^{-m}] is established. The number of nonisomorphic stable clusters depends strongly and nontrivially on both m and n and increases exponentially with increasing cluster size N for N≳10. While the map from M_{SHS}→M_{SHS→LJ} is noninjective and nonsurjective, the number of Lennard-Jones structures missing from the map is relatively small for cluster sizes up to N=13, and most of the missing structures correspond to energetically unfavorable minima even for fairly low (m,n). Furthermore, even the softest Lennard-Jones potential predicts that the coordination of 13 spheres around a central sphere is problematic (the Gregory-Newton problem). A more realistic extended Lennard-Jones potential chosen from coupled-cluster calculations for a rare gas dimer leads to a substantial increase in the number of nonisomorphic clusters, even though the potential curve is very similar to a (6,12)-Lennard-Jones potential.
Visualizing and improving the robustness of phase retrieval algorithms

DOE PAGES

Tripathi, Ashish; Leyffer, Sven; Munson, Todd; ...

2015-06-01

Coherent x-ray diffractive imaging is a novel imaging technique that utilizes phase retrieval and nonlinear optimization methods to image matter at nanometer scales. We explore how the convergence properties of a popular phase retrieval algorithm, Fienup's HIO, behave by introducing a reduced dimensionality problem allowing us to visualize and quantify convergence to local minima and the globally optimal solution. We then introduce generalizations of HIO that improve upon the original algorithm's ability to converge to the globally optimal solution.
Visualizing and improving the robustness of phase retrieval algorithms

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

Tripathi, Ashish; Leyffer, Sven; Munson, Todd

Coherent x-ray diffractive imaging is a novel imaging technique that utilizes phase retrieval and nonlinear optimization methods to image matter at nanometer scales. We explore how the convergence properties of a popular phase retrieval algorithm, Fienup's HIO, behave by introducing a reduced dimensionality problem allowing us to visualize and quantify convergence to local minima and the globally optimal solution. We then introduce generalizations of HIO that improve upon the original algorithm's ability to converge to the globally optimal solution.
Rotation-libration in a hierarchic supramolecular rotor-stator system: arrhenius activation and retardation by local interaction.

PubMed

Wahl, Markus; Stöhr, Meike; Spillmann, Hannes; Jung, Thomas A; Gade, Lutz H

2007-04-07

Fourfold symmetric zinc-octaethylporphyrin (OEP) has been incorporated in the holes of the hexagonal molecular network generated by thermal dehydrogenation of 4,9-diaminoperylene-quinone-3,10-diimine (DPDI) on a Cu(111) surface and displayed hindered rotation; the reorganization between the potential minima, a rotation-libration, which is characterized by an activation energy of ED=0.17+/-0.03 eV, has been monitored in the STM tunnelling currents as a bi-state "switching".
Iterative repair for scheduling and rescheduling

NASA Technical Reports Server (NTRS)

Zweben, Monte; Davis, Eugene; Deale, Michael

1991-01-01

An iterative repair search method is described called constraint based simulated annealing. Simulated annealing is a hill climbing search technique capable of escaping local minima. The utility of the constraint based framework is shown by comparing search performance with and without the constraint framework on a suite of randomly generated problems. Results are also shown of applying the technique to the NASA Space Shuttle ground processing problem. These experiments show that the search methods scales to complex, real world problems and reflects interesting anytime behavior.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghatak, Ananya, E-mail: gananya04@gmail.com; Mandal, Raka Dona Ray, E-mail: rakad.ray@gmail.com; Mandal, Bhabani Prasad, E-mail: bhabani.mandal@gmail.com

We complexify a 1-d potential V(x)=V{sub 0}cosh{sup 2}μ(tanh[(x−μd)/d]+tanh(μ)){sup 2} which exhibits bound, reflecting and free states to study various properties of a non-Hermitian system. This potential turns out a PT-symmetric non-Hermitian potential when one of the parameters (μ,d) becomes imaginary. For the case of μ→iμ, we have an entire real bound state spectrum. Explicit scattering states are constructed to show reciprocity at certain discrete values of energy even though the potential is not parity symmetric. Coexistence of deep energy minima of transmissivity with the multiple spectral singularities (MSS) is observed. We further show that this potential becomes invisible from themore » left (or right) at certain discrete energies. The penetrating states in the other case (d→id) are always reciprocal even though it is PT-invariant and no spectral singularity (SS) is present in this case. The presence of MSS and reflectionlessness is also discussed for the free states in the later case. -- Highlights: •Existence of multiple spectral singularities (MSS) in PT-symmetric non-Hermitian system is shown. •Reciprocity is restored at discrete positive energies even for parity non-invariant complex system. •Co-existence of MSS with deep energy minima of transitivity is obtained. •Possibilities of both unidirectional and bidirectional invisibility are explored for a non-Hermitian system. •Penetrating states are shown to be reciprocal for all energies for PT-symmetric system.« less
Using and comparing metaheuristic algorithms for optimizing bidding strategy viewpoint of profit maximization of generators

NASA Astrophysics Data System (ADS)

Mousavi, Seyed Hosein; Nazemi, Ali; Hafezalkotob, Ashkan

2015-03-01

With the formation of the competitive electricity markets in the world, optimization of bidding strategies has become one of the main discussions in studies related to market designing. Market design is challenged by multiple objectives that need to be satisfied. The solution of those multi-objective problems is searched often over the combined strategy space, and thus requires the simultaneous optimization of multiple parameters. The problem is formulated analytically using the Nash equilibrium concept for games composed of large numbers of players having discrete and large strategy spaces. The solution methodology is based on a characterization of Nash equilibrium in terms of minima of a function and relies on a metaheuristic optimization approach to find these minima. This paper presents some metaheuristic algorithms to simulate how generators bid in the spot electricity market viewpoint of their profit maximization according to the other generators' strategies, such as genetic algorithm (GA), simulated annealing (SA) and hybrid simulated annealing genetic algorithm (HSAGA) and compares their results. As both GA and SA are generic search methods, HSAGA is also a generic search method. The model based on the actual data is implemented in a peak hour of Tehran's wholesale spot market in 2012. The results of the simulations show that GA outperforms SA and HSAGA on computing time, number of function evaluation and computing stability, as well as the results of calculated Nash equilibriums by GA are less various and different from each other than the other algorithms.
The motion of a charged particle on a Riemannian surface under a non-zero magnetic field

NASA Astrophysics Data System (ADS)

Castilho, Cesar Augusto Rodrigues

In this thesis we study the motion of a charged particle on a Riemmanian surface under the influence of a positive magnetic field B. Using Moser's Twist Theorem and ideas from classical pertubation theory we find sufficient conditions to perpetually trap the motion of a particle with a sufficient large charge in a neighborhood of a level set of the magnetic field. The conditions on the level set of the magnetic field that guarantee the trapping are local and hold near all non- degenerate critical local minima or maxima of B. Using sympletic reduction we apply the results of our work to certain S1-invariant magnetic fields on R3.
The Motion of a Charged Particle on a Riemannian Surface under a Non-Zero Magnetic Field

NASA Astrophysics Data System (ADS)

Castilho, César

2001-03-01

In this paper we study the motion of a charged particle on a Riemmanian surface under the influence of a positive magnetic field B. Using Moser's Twist Theorem and ideas from classical pertubation theory we find sufficient conditions to perpetually trap the motion of a particle with a sufficient large charge in a neighborhood of a level set of the magnetic field. The conditions on the level set of the magnetic field that guarantee the trapping are local and hold near all non-degenerate critical local minima or maxima of B. Using symplectic reduction we apply the results of our work to certain S1-invariant magnetic fields on R3.
Coherent electronic wave packet motion in C(60) controlled by the waveform and polarization of few-cycle laser fields.

PubMed

Li, H; Mignolet, B; Wachter, G; Skruszewicz, S; Zherebtsov, S; Süssmann, F; Kessel, A; Trushin, S A; Kling, Nora G; Kübel, M; Ahn, B; Kim, D; Ben-Itzhak, I; Cocke, C L; Fennel, T; Tiggesbäumker, J; Meiwes-Broer, K-H; Lemell, C; Burgdörfer, J; Levine, R D; Remacle, F; Kling, M F

2015-03-27

Strong laser fields can be used to trigger an ultrafast molecular response that involves electronic excitation and ionization dynamics. Here, we report on the experimental control of the spatial localization of the electronic excitation in the C_{60} fullerene exerted by an intense few-cycle (4 fs) pulse at 720 nm. The control is achieved by tailoring the carrier-envelope phase and the polarization of the laser pulse. We find that the maxima and minima of the photoemission-asymmetry parameter along the laser-polarization axis are synchronized with the localization of the coherent electronic wave packet at around the time of ionization.
Minima in generalized oscillator strengths for initially excited hydrogen-like atoms

NASA Technical Reports Server (NTRS)

Matsuzawa, M.; Omidvar, K.; Inokuti, M.

1976-01-01

Generalized oscillator strengths for transitions from an initially excited state of a hydrogenic atom to final states (either discrete or continuum) have complicated structures, including minima and shoulders, as functions of the momentum transfer. Extensive calculations carried out in the present work have revealed certain systematics of these structures. Some implications of the minima to the energy dependence of the inner-shell ionization cross section of heavy atoms by proton impact are discussed.
A hybrid Q-learning sine-cosine-based strategy for addressing the combinatorial test suite minimization problem

PubMed Central

Zamli, Kamal Z.; Din, Fakhrud; Bures, Miroslav

2018-01-01

The sine-cosine algorithm (SCA) is a new population-based meta-heuristic algorithm. In addition to exploiting sine and cosine functions to perform local and global searches (hence the name sine-cosine), the SCA introduces several random and adaptive parameters to facilitate the search process. Although it shows promising results, the search process of the SCA is vulnerable to local minima/maxima due to the adoption of a fixed switch probability and the bounded magnitude of the sine and cosine functions (from -1 to 1). In this paper, we propose a new hybrid Q-learning sine-cosine- based strategy, called the Q-learning sine-cosine algorithm (QLSCA). Within the QLSCA, we eliminate the switching probability. Instead, we rely on the Q-learning algorithm (based on the penalty and reward mechanism) to dynamically identify the best operation during runtime. Additionally, we integrate two new operations (Lévy flight motion and crossover) into the QLSCA to facilitate jumping out of local minima/maxima and enhance the solution diversity. To assess its performance, we adopt the QLSCA for the combinatorial test suite minimization problem. Experimental results reveal that the QLSCA is statistically superior with regard to test suite size reduction compared to recent state-of-the-art strategies, including the original SCA, the particle swarm test generator (PSTG), adaptive particle swarm optimization (APSO) and the cuckoo search strategy (CS) at the 95% confidence level. However, concerning the comparison with discrete particle swarm optimization (DPSO), there is no significant difference in performance at the 95% confidence level. On a positive note, the QLSCA statistically outperforms the DPSO in certain configurations at the 90% confidence level. PMID:29771918
A hybrid Q-learning sine-cosine-based strategy for addressing the combinatorial test suite minimization problem.

PubMed

Zamli, Kamal Z; Din, Fakhrud; Ahmed, Bestoun S; Bures, Miroslav

2018-01-01

The sine-cosine algorithm (SCA) is a new population-based meta-heuristic algorithm. In addition to exploiting sine and cosine functions to perform local and global searches (hence the name sine-cosine), the SCA introduces several random and adaptive parameters to facilitate the search process. Although it shows promising results, the search process of the SCA is vulnerable to local minima/maxima due to the adoption of a fixed switch probability and the bounded magnitude of the sine and cosine functions (from -1 to 1). In this paper, we propose a new hybrid Q-learning sine-cosine- based strategy, called the Q-learning sine-cosine algorithm (QLSCA). Within the QLSCA, we eliminate the switching probability. Instead, we rely on the Q-learning algorithm (based on the penalty and reward mechanism) to dynamically identify the best operation during runtime. Additionally, we integrate two new operations (Lévy flight motion and crossover) into the QLSCA to facilitate jumping out of local minima/maxima and enhance the solution diversity. To assess its performance, we adopt the QLSCA for the combinatorial test suite minimization problem. Experimental results reveal that the QLSCA is statistically superior with regard to test suite size reduction compared to recent state-of-the-art strategies, including the original SCA, the particle swarm test generator (PSTG), adaptive particle swarm optimization (APSO) and the cuckoo search strategy (CS) at the 95% confidence level. However, concerning the comparison with discrete particle swarm optimization (DPSO), there is no significant difference in performance at the 95% confidence level. On a positive note, the QLSCA statistically outperforms the DPSO in certain configurations at the 90% confidence level.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, P.; Purdue University, West Lafayette, Indiana 47907; Verma, K.

Borazine is isoelectronic with benzene and is popularly referred to as inorganic benzene. The study of non-covalent interactions with borazine and comparison with its organic counterpart promises to show interesting similarities and differences. The motivation of the present study of the borazine-water interaction, for the first time, stems from such interesting possibilities. Hydrogen-bonded complexes of borazine and water were studied using matrix isolation infrared spectroscopy and quantum chemical calculations. Computations were performed at M06-2X and MP2 levels of theory using 6-311++G(d,p) and aug-cc-pVDZ basis sets. At both the levels of theory, the complex involving an N–H⋯O interaction, where the N–Hmore » of borazine serves as the proton donor to the oxygen of water was found to be the global minimum, in contrast to the benzene-water system, which showed an H–π interaction. The experimentally observed infrared spectra of the complexes corroborated well with our computations for the complex corresponding to the global minimum. In addition to the global minimum, our computations also located two local minima on the borazine-water potential energy surface. Of the two local minima, one corresponded to a structure where the water was the proton donor to the nitrogen of borazine, approaching the borazine ring from above the plane of the ring; a structure that resembled the global minimum in the benzene-water H–π complex. The second local minimum corresponded to an interaction of the oxygen of water with the boron of borazine, which can be termed as the boron bond. Clearly the borazine-water system presents a richer landscape than the benzene-water system.« less
Conformational Analysis of Retinoic Acids: Effects of Steric Interactions on Nonplanar Conjugated Polyenes

PubMed Central

Cox, Bryan D.; Muccio, Donald D.; Hamilton, Tracy P.

2013-01-01

Retinoic acids and other vitamin A analogs contain a trimethylcyclohexenyl ring in conjugation with a polyene chain joined at carbon-6 (C6) and carbon-7 (C7). A MP2-SCS/cc-pVDZ// B3LYP/6-31G(d) 2-D potential energy surface was computed for all-trans retinoic acid, which had 6 minima (3 enantiomeric pairs). The global minima were distorted s-gauche enantiomers (6–7 = 53°) with half-chair conformations of the ring. Distorted s-gauche enantiomers (6–7 = 55°) with inverted half-chair ring conformations were 1.7 kJ/mol above the global minima. The s-trans enantiomers (6–7 = 164°) were 11.3 kJ/mol above the global minima. Steric energies were computed by the method of Guo and Karplus to identify key structural elements in retinoic acids which determines their conformation. Small molecule crystal structures in the CCDC database with trimethylcyclohexenyl ring and exocyclic double bonds have ring-chain geometries near to one of the 6 energy minima of retinoic acids, except for retinaldehyde iminium cations. PMID:25798372
Conformational Analysis of Retinoic Acids: Effects of Steric Interactions on Nonplanar Conjugated Polyenes.

PubMed

Cox, Bryan D; Muccio, Donald D; Hamilton, Tracy P

2013-05-01

Retinoic acids and other vitamin A analogs contain a trimethylcyclohexenyl ring in conjugation with a polyene chain joined at carbon-6 (C6) and carbon-7 (C7). A MP2-SCS/cc-pVDZ// B3LYP/6-31G(d) 2-D potential energy surface was computed for all- trans retinoic acid, which had 6 minima (3 enantiomeric pairs). The global minima were distorted s-gauche enantiomers ( 6-7 = 53°) with half-chair conformations of the ring. Distorted s-gauche enantiomers ( 6-7 = 55°) with inverted half-chair ring conformations were 1.7 kJ/mol above the global minima. The s-trans enantiomers ( 6-7 = 164°) were 11.3 kJ/mol above the global minima. Steric energies were computed by the method of Guo and Karplus to identify key structural elements in retinoic acids which determines their conformation. Small molecule crystal structures in the CCDC database with trimethylcyclohexenyl ring and exocyclic double bonds have ring-chain geometries near to one of the 6 energy minima of retinoic acids, except for retinaldehyde iminium cations.
Identity of Ṭaṅkārī (Physalis Minima Linn.) in Ayurvedic Classics: A Literature Review

PubMed Central

Kallianpur, Supriya S; Gokarn, Rohit A; Rajashekhar, N

2016-01-01

Proper identification of drugs and their use in proper doses are important for successful treatment. Physalis minima Linn commonly known as country gooseberry has anti-cancerous, anti-diabetic, analgesic, antipyretic and anti-inflammatory potentials. The present paper is aimed to ascertain the proper identity of Ṭaṅkārī (Physalis minima Linn.) in Ayurvedic classics by a meticulous search and hence a review of the drug Ṭaṅkārī (Physalis minima Linn) was carried out in the texts of Ayurveda, modern literature, journals and online publications. The result of the search showed that the name “Ṭaṅkārī” is not found in Vedic lore. In Saṃhitās, it is mentioned in Bhāvaprakāśa. Reference of the drug “Śārṅgeṣṭhā” is found in Bṛhattrayī, Bhela, Kāśyapa, Cakradatta and Vaṅgasena. It is variously named as Cirapoṭikā, Kākatikta, and Vāyasī by ḍalhaṇa and he describes it as gaura (pale), vartula (round), and as having avaguṇṭhita/veṣṭhita (covered) fruit which matches the description of Ṭaṅkārī (P. minima Linn). A search for terms Kākatikta and Vāyasī showed Kākatikta to be synonymous to Śārṅgeṣṭhā and Vāyasī to be synonymous to both Kākatikta and Kākamācī (Solanum nigrum). Madanapāla and Śāligrāma Nighaṇṭus have mentioned the name Cirapoṭikā to be synonymous with Ṭaṅkārī. Śodhala has used the term Parpoṭī as a synonym of Ṭaṅkārī, which is the Gujarati name of P. minima Linn. Recent authors have considered Śārṅgeṣṭhā as either P. minima or Cardiospermum helicabum. The regional names of P. minima are Cirpoṭi (Hindi), Cirboli (Marathi), also the folklore uses and pharmacological activities of P. minima are in accordance with the indications of Śārṅgeṣṭhā in classics. Thus with a complete review of both Ayurveda and modern literatures, it can be concluded that the drug mentioned as Ṭaṅkārī in Bhāvaprakāśa is the same as Śārṅgeṣṭhā mentioned in the classics. Cirapoṭikā and Kākatikta are its synonyms. Cardiospermum helicabum is Karṇaspoṭha, and hence Śārṅgeṣṭhā of classics is P. minima which is supported by the regional names, pharmacological activity and folklore claims. PMID:28182025
Techniques, analysis, and noise in a Salt Lake Valley 4D gravity experiment

USGS Publications Warehouse

Gettings, P.; Chapman, D.S.; Allis, R.

2008-01-01

Repeated high-precision gravity measurements using an automated gravimeter and analysis of time series of 1-Hz samples allowed gravity measurements to be made with an accuracy of 5 ??Gal or better. Nonlinear instrument drift was removed using a new empirical staircase function built from multiple station loops. The new technique was developed between March 1999 and September 2000 in a pilot study conducted in the southern Salt Lake Valley along an east-west profile of eight stations from the Wasatch Mountains to the Jordan River. Gravity changes at eight profile stations were referenced to a set of five stations in the northern Salt Lake Valley, which showed residual signals of <10 ??Gal in amplitude, assuming a reference station near the Great Salt Lake to be stable. Referenced changes showed maximum amplitudes of -40 through +40 ??Gal at profile stations, with minima in summer 1999, maxima in winter 1999-2000, and some decrease through summer 2000. Gravity signals were likely a composite of production-induced changes monitored by well-water levels, elevation changes, precipitation-induced vadose-zone changes, and local irrigation effects for which magnitudes were estimated quantitatively. ?? 2008 Society of Exploration Geophysicists. All rights reserved.
Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

PubMed

Bernetti, Mattia; Masetti, Matteo; Pietrucci, Fabio; Blackledge, Martin; Jensen, Malene Ringkjobing; Recanatini, Maurizio; Mollica, Luca; Cavalli, Andrea

2017-10-19

Intrinsically disordered proteins (IDPs) are emerging as an important class of the proteome. Being able to interact with different molecular targets, they participate in many physiological and pathological activities. However, due to their intrinsically heterogeneous nature, determining the equilibrium properties of IDPs is still a challenge for biophysics. Herein, we applied state-of-the-art enhanced sampling methods to Sev N TAIL , a test case of IDPs, and constructed a bin-based kinetic model to unveil the underlying kinetics. To validate our simulation strategy, we compared the predicted NMR properties against available experimental data. Our simulations reveal a rough free-energy surface comprising multiple local minima, which are separated by low energy barriers. Moreover, we identified interconversion rates between the main kinetic states, which lie in the sub-μs time scales, as suggested in previous works for Sev N TAIL . Therefore, the emerging picture is in agreement with the atomic-level properties possessed by the free IDP in solution. By providing both a thermodynamic and kinetic characterization of this IDP test case, our study demonstrates how computational methods can be effective tools for studying this challenging class of proteins.
Video shot boundary detection using region-growing-based watershed method

NASA Astrophysics Data System (ADS)

Wang, Jinsong; Patel, Nilesh; Grosky, William

2004-10-01

In this paper, a novel shot boundary detection approach is presented, based on the popular region growing segmentation method - Watershed segmentation. In image processing, gray-scale pictures could be considered as topographic reliefs, in which the numerical value of each pixel of a given image represents the elevation at that point. Watershed method segments images by filling up basins with water starting at local minima, and at points where water coming from different basins meet, dams are built. In our method, each frame in the video sequences is first transformed from the feature space into the topographic space based on a density function. Low-level features are extracted from frame to frame. Each frame is then treated as a point in the feature space. The density of each point is defined as the sum of the influence functions of all neighboring data points. The height function that is originally used in Watershed segmentation is then replaced by inverting the density at the point. Thus, all the highest density values are transformed into local minima. Subsequently, Watershed segmentation is performed in the topographic space. The intuitive idea under our method is that frames within a shot are highly agglomerative in the feature space and have higher possibilities to be merged together, while those frames between shots representing the shot changes are not, hence they have less density values and are less likely to be clustered by carefully extracting the markers and choosing the stopping criterion.

Piecewise convexity of artificial neural networks.

PubMed

Rister, Blaine; Rubin, Daniel L

2017-10-01

Although artificial neural networks have shown great promise in applications including computer vision and speech recognition, there remains considerable practical and theoretical difficulty in optimizing their parameters. The seemingly unreasonable success of gradient descent methods in minimizing these non-convex functions remains poorly understood. In this work we offer some theoretical guarantees for networks with piecewise affine activation functions, which have in recent years become the norm. We prove three main results. First, that the network is piecewise convex as a function of the input data. Second, that the network, considered as a function of the parameters in a single layer, all others held constant, is again piecewise convex. Third, that the network as a function of all its parameters is piecewise multi-convex, a generalization of biconvexity. From here we characterize the local minima and stationary points of the training objective, showing that they minimize the objective on certain subsets of the parameter space. We then analyze the performance of two optimization algorithms on multi-convex problems: gradient descent, and a method which repeatedly solves a number of convex sub-problems. We prove necessary convergence conditions for the first algorithm and both necessary and sufficient conditions for the second, after introducing regularization to the objective. Finally, we remark on the remaining difficulty of the global optimization problem. Under the squared error objective, we show that by varying the training data, a single rectifier neuron admits local minima arbitrarily far apart, both in objective value and parameter space. Copyright © 2017 Elsevier Ltd. All rights reserved.
Determining Geometric Parameters of Agricultural Trees from Laser Scanning Data Obtained with Unmanned Aerial Vehicle

NASA Astrophysics Data System (ADS)

Hadas, E.; Jozkow, G.; Walicka, A.; Borkowski, A.

2018-05-01

The estimation of dendrometric parameters has become an important issue for agriculture planning and for the efficient management of orchards. Airborne Laser Scanning (ALS) data is widely used in forestry and many algorithms for automatic estimation of dendrometric parameters of individual forest trees were developed. Unfortunately, due to significant differences between forest and fruit trees, some contradictions exist against adopting the achievements of forestry science to agricultural studies indiscriminately. In this study we present the methodology to identify individual trees in apple orchard and estimate heights of individual trees, using high-density LiDAR data (3200 points/m2) obtained with Unmanned Aerial Vehicle (UAV) equipped with Velodyne HDL32-E sensor. The processing strategy combines the alpha-shape algorithm, principal component analysis (PCA) and detection of local minima. The alpha-shape algorithm is used to separate tree rows. In order to separate trees in a single row, we detect local minima on the canopy profile and slice polygons from alpha-shape results. We successfully separated 92 % of trees in the test area. 6 % of trees in orchard were not separated from each other and 2 % were sliced into two polygons. The RMSE of tree heights determined from the point clouds compared to field measurements was equal to 0.09 m, and the correlation coefficient was equal to 0.96. The results confirm the usefulness of LiDAR data from UAV platform in orchard inventory.
Identification of two conformationally trapped n-propanol-water dimers in a supersonic expansion

NASA Astrophysics Data System (ADS)

Mead, Griffin J.; Alonso, Elena R.; Finneran, Ian A.; Carroll, P. Brandon; Blake, Geoffrey A.

2017-05-01

Two conformers of the n-propanol-water dimer have been observed in a supersonic expansion using chirped-pulse Fourier-transform microwave (CPFTMW) spectroscopy. Structural assignments reveal the n-propanol sub-unit is conformationally trapped, with its methyl group in both Gauche and Trans orientations. Despite different carbon backbone conformations, both dimers display the same water-donor/alcohol-acceptor hydrogen bonding motif. This work builds upon other reported alcohol-water dimers and upon previous work detailing the trapping of small molecules into multiple structural minima in rare gas supersonic expansions.
Flight Schedule and the Circadian Clock Influence on Sleep Loss During Overnight Cargo Operations

NASA Technical Reports Server (NTRS)

Gander, Philippa H.; Gregory, Kevin B.; Rosekind, Mark R.; Shafto, Michael G. (Technical Monitor)

1995-01-01

Thirty-four flight crew members were monitored before, during, and after two 8-day overnight cargo duty patterns which involved multiple flights at night crossing no more than one time zone per 24 h. Rectal temperature, heart rate, and wrist activity were recorded every 2 min. Sleep quantity and quality, and nap timing, were noted in a logbook. To reduce the masking effects of physical activity on temperature, 0.28 C was added to each subject's raw temperature data whenever he reported being asleep. For both masked and unmasked data, daily temperature minima were estimated from the multiple complex demodulated waveform. The temperature minima did not show a progressive adaptation to night duty, which was interrupted by a night off after 5 nights on one trip pattern and after 3 nights on the other. On duty days, the average temperature minimum delayed by about 3 h, occurring near the end of the duty period. Daytime sleep episodes averaged 2.9 h shorter than nighttime sleep episodes, and were rated as lighter, less restorative, and poorer overall. Fifty-three percent of subjects slept more than once per 24 h while they were on night duty, compared to 17% when able to sleep at night. The total sleep per 24 h on duty days averaged 1.2 h less than pretrip. Twenty-nine percent of subjects lost more than 2 h of sleep per 24 h across the 8-day duty patterns. After night duty, subjects awoke around 1400 local time, even when they had slept 2-3 h less than a normal nocturnal sleep episode. Consequently, the duration of morning sleep episodes was correlated with the off-duty time (multiple r(sup 2)=0.44, F=37.23, p less than 0.0001). Anecdotally, crew members complained of being unable to sleep longer and not feeling well-rested. These wakeups were clustered 6 h after the temperature minimum, which suggests that they may have been a response to the circadian wakeup signal. Daytime layovers in which crew members were able to sleep again in the evening ended later (0200-0300) and were longer (average 19.2 h versus 14.8 h) than those in which they slept only once in the morning. Overnight cargo crew members are working around the time of the circadian nadir with an accumulating sleep debt. Two scheduling factors affect sleep loss during these operations: how long before the circadian wakeup signal crew members come off duty, and whether the layover lasts long enough to permit a second sleep episode in the early evening.
Computing frequency by using generalized zero-crossing applied to intrinsic mode functions

NASA Technical Reports Server (NTRS)

Huang, Norden E. (Inventor)

2006-01-01

This invention presents a method for computing Instantaneous Frequency by applying Empirical Mode Decomposition to a signal and using Generalized Zero-Crossing (GZC) and Extrema Sifting. The GZC approach is the most direct, local, and also the most accurate in the mean. Furthermore, this approach will also give a statistical measure of the scattering of the frequency value. For most practical applications, this mean frequency localized down to quarter of a wave period is already a well-accepted result. As this method physically measures the period, or part of it, the values obtained can serve as the best local mean over the period to which it applies. Through Extrema Sifting, instead of the cubic spline fitting, this invention constructs the upper envelope and the lower envelope by connecting local maxima points and local minima points of the signal with straight lines, respectively, when extracting a collection of Intrinsic Mode Functions (IMFs) from a signal under consideration.
Small-Tip-Angle Spokes Pulse Design Using Interleaved Greedy and Local Optimization Methods

PubMed Central

Grissom, William A.; Khalighi, Mohammad-Mehdi; Sacolick, Laura I.; Rutt, Brian K.; Vogel, Mika W.

2013-01-01

Current spokes pulse design methods can be grouped into methods based either on sparse approximation or on iterative local (gradient descent-based) optimization of the transverse-plane spatial frequency locations visited by the spokes. These two classes of methods have complementary strengths and weaknesses: sparse approximation-based methods perform an efficient search over a large swath of candidate spatial frequency locations but most are incompatible with off-resonance compensation, multifrequency designs, and target phase relaxation, while local methods can accommodate off-resonance and target phase relaxation but are sensitive to initialization and suboptimal local cost function minima. This article introduces a method that interleaves local iterations, which optimize the radiofrequency pulses, target phase patterns, and spatial frequency locations, with a greedy method to choose new locations. Simulations and experiments at 3 and 7 T show that the method consistently produces single- and multifrequency spokes pulses with lower flip angle inhomogeneity compared to current methods. PMID:22392822
CCD Times of Minima of Selected Eclipsing Binaries

NASA Astrophysics Data System (ADS)

Zejda, Miloslav

2004-12-01

682 CCD minima observations of 259 eclipsing binaries made mainly by author are presented. The observed stars were chosen mainly from catalogue BRKA of observing programme of BRNO-Variable Star Section of CAS.
Coupled factors influencing detachment of nano- and micro-sized particles from primary minima.

PubMed

Shen, Chongyang; Lazouskaya, Volha; Jin, Yan; Li, Baoguo; Ma, Zhiqiang; Zheng, Wenjuan; Huang, Yuanfang

2012-06-01

This study examined the detachments of nano- and micro-sized colloids from primary minima in the presence of cation exchange by laboratory column experiments. Colloids were initially deposited in columns packed with glass beads at 0.2 M CaCl(2) in the primary minima of Derjaguin-Landau-Verwey-Overbeek (DLVO) interaction energies. Then, the columns were flushed with NaCl solutions with different ionic strengths (i.e., 0.001, 0.01, 0.1 and 0.2 M). Detachments were observed at all ionic strengths and were particularly significant for the nanoparticle. The detachments increased with increasing electrolyte concentration for the nanoparticle whereas increased from 0.001 M to 0.01 M and decreased with further increasing electrolyte concentration for the micro-sized colloid. The observations were attributed to coupled influence of cation exchange, short-range repulsion, surface roughness, surface charge heterogeneity, and deposition in the secondary minima. The detachments of colloids from primary minima challenge the common belief that colloid interaction in primary minimum is irreversible and resistant to disturbance in solution ionic strength and composition. Although the significance of surface roughness, surface charge heterogeneity, and secondary minima on colloid deposition has been widely recognized, our study implies that they also play important roles in colloid detachment. Whereas colloid detachment is frequently associated with decrease of ionic strength, our results show that increase of ionic strength can also cause detachment due to influence of cation exchange. Copyright © 2012 Elsevier B.V. All rights reserved.
How main-chains of proteins explore the free-energy landscape in native states.

PubMed

Senet, Patrick; Maisuradze, Gia G; Foulie, Colette; Delarue, Patrice; Scheraga, Harold A

2008-12-16

Understanding how a single native protein diffuses on its free-energy landscape is essential to understand protein kinetics and function. The dynamics of a protein is complex, with multiple relaxation times reflecting a hierarchical free-energy landscape. Using all-atom molecular dynamics simulations of an alpha/beta protein (crambin) and a beta-sheet polypeptide (BS2) in their "native" states, we demonstrate that the mean-square displacement of dihedral angles, defined by 4 successive C(alpha) atoms, increases as a power law of time, t(alpha), with an exponent alpha between 0.08 and 0.39 (alpha = 1 corresponds to Brownian diffusion), at 300 K. Residues with low exponents are located mainly in well-defined secondary elements and adopt 1 conformational substate. Residues with high exponents are found in loops/turns and chain ends and exist in multiple conformational substates, i.e., they move on multiple-minima free-energy profiles.
How main-chains of proteins explore the free-energy landscape in native states

PubMed Central

Senet, Patrick; Maisuradze, Gia G.; Foulie, Colette; Delarue, Patrice; Scheraga, Harold A.

2008-01-01

Understanding how a single native protein diffuses on its free-energy landscape is essential to understand protein kinetics and function. The dynamics of a protein is complex, with multiple relaxation times reflecting a hierarchical free-energy landscape. Using all-atom molecular dynamics simulations of an α/β protein (crambin) and a β-sheet polypeptide (BS2) in their “native” states, we demonstrate that the mean-square displacement of dihedral angles, defined by 4 successive Cα atoms, increases as a power law of time, tα, with an exponent α between 0.08 and 0.39 (α = 1 corresponds to Brownian diffusion), at 300 K. Residues with low exponents are located mainly in well-defined secondary elements and adopt 1 conformational substate. Residues with high exponents are found in loops/turns and chain ends and exist in multiple conformational substates, i.e., they move on multiple-minima free-energy profiles. PMID:19073932
Detailed Structure of the Tropical Upper Troposphere and Lower Stratosphere as Revealed by Balloon Sonde Observations of Water Vapor, Ozone, Temperature, and Winds During the NASA TCSP and TC4 Campaigns

NASA Technical Reports Server (NTRS)

Selkirk, Henry B.; Vomel, Holger; Canossa, Jessica Maria Valverde; Pfister, Leonhard; Diaz, Jorge Andres; Fernandez, Walter; Amador, Jorge; Stolz, Werner; Peng, Grace S.

2010-01-01

We report on balloon sonde measurements of water vapor and ozone using the cryogenic frost point hygrometer and electrochemical concentration cell ozonesondes made at Alajuela, Costa Rica (10.0 N, 84.2 W) during two NASA airborne campaigns: the Tropical Convective Systems and Processes (TCSP) mission in July 2005 and the Tropical Composition, Clouds, and Climate Coupling Experiment (TC4), July - August 2007. In both campaigns we found an upper troposphere that was frequently supersaturated but no evidence that deep convection had reached the tropopause. The balloon sondes were complemented by campaigns of 4 times daily high-resolution radiosondes from mid-June through mid-August in both years. The radiosonde data reveal vertically propagating equatorial waves that caused a large increase in the variability of temperature in the tropical tropopause layer (TTL). These waves episodically produced cold point tropopauses (CPTs) above 18 km, yet in neither campaign was saturation observed above approx 380 K or 17 km. The averages of the water vapor minima below this level were 5.2 ppmv in TCSP and 4.8 ppmv in TC4, and the individual profile minima all lay at or above approx 360 K. The average minima in this 360 C380 K layer provide a better estimate of the effective stratospheric entry value than the average mixing ratio at the CPT. We refer to this upper portion of the TTL as the tropopause saturation layer and consider it to be the locus of the final dehydration of nascent stratospheric air. As such, it is the local equivalent to the tape head of the water vapor tape recorder.
Understanding density functional theory (DFT) and completing it in practice

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

Bagayoko, Diola

2014-12-15

We review some salient points in the derivation of density functional theory (DFT) and of the local density approximation (LDA) of it. We then articulate an understanding of DFT and LDA that seems to be ignored in the literature. We note the well-established failures of many DFT and LDA calculations to reproduce the measured energy gaps of finite systems and band gaps of semiconductors and insulators. We then illustrate significant differences between the results from self consistent calculations using single trial basis sets and those from computations following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma andmore » Franklin (BZW-EF). Unlike the former, the latter calculations verifiably attain the absolute minima of the occupied energies, as required by DFT. These minima are one of the reasons for the agreement between their results and corresponding, experimental ones for the band gap and a host of other properties. Further, we note predictions of DFT BZW-EF calculations that have been confirmed by experiment. Our subsequent description of the BZW-EF method ends with the application of the Rayleigh theorem in the selection, among the several calculations the method requires, of the one whose results have a full, physics content ascribed to DFT. This application of the Rayleigh theorem adds to or completes DFT, in practice, to preserve the physical content of unoccupied, low energy levels. Discussions, including implications of the method, and a short conclusion follow the description of the method. The successive augmentation of the basis set in the BZW-EF method, needed for the application of the Rayleigh theorem, is also necessary in the search for the absolute minima of the occupied energies, in practice.« less
Effect of multiple engine placement on aeroelastic trim and stability of flying wing aircraft

NASA Astrophysics Data System (ADS)

Mardanpour, Pezhman; Richards, Phillip W.; Nabipour, Omid; Hodges, Dewey H.

2014-01-01

Effects of multiple engine placement on flutter characteristics of a backswept flying wing resembling the HORTEN IV are investigated using the code NATASHA (Nonlinear Aeroelastic Trim And Stability of HALE Aircraft). Four identical engines with defined mass, inertia, and angular momentum are placed in different locations along the span with different offsets from the elastic axis while fixing the location of the aircraft c.g. The aircraft experiences body freedom flutter along with non-oscillatory instabilities that originate from flight dynamics. Multiple engine placement increases flutter speed particularly when the engines are placed in the outboard portion of the wing (60-70% span), forward of the elastic axis, while the lift to drag ratio is affected negligibly. The behavior of the sub- and supercritical eigenvalues is studied for two cases of engine placement. NATASHA captures a hump body-freedom flutter with low frequency for the clean wing case, which disappears as the engines are placed on the wings. In neither case is there any apparent coalescence between the unstable modes. NATASHA captures other non-oscillatory unstable roots with very small amplitude, apparently originating with flight dynamics. For the clean-wing case, in the absence of aerodynamic and gravitational forces, the regions of minimum kinetic energy density for the first and third bending modes are located around 60% span. For the second mode, this kinetic energy density has local minima around the 20% and 80% span. The regions of minimum kinetic energy of these modes are in agreement with calculations that show a noticeable increase in flutter speed if engines are placed forward of the elastic axis at these regions.
Solar Cycle Variability and Grand Minima Induced by Joy's Law Scatter

NASA Astrophysics Data System (ADS)

Karak, Bidya Binay; Miesch, Mark S.

2017-08-01

The strength of the solar cycle varies from one cycle to another in an irregular manner and the extreme example of this irregularity is the Maunder minimum when Sun produced only a few spots for several years. We explore the cause of these variabilities using a 3D Babcock--Leighton dynamo. In this model, based on the toroidal flux at the base of the convection zone, bipolar magnetic regions (BMRs) are produced with flux, tilt angle, and time of emergence all obtain from their observed distributions. The dynamo growth is limited by a tilt quenching.The randomnesses in the BMR emergences make the poloidal field unequal and eventually cause an unequal solar cycle. When observed fluctuations of BMR tilts around Joy's law, i.e., a standard deviation of 15 degrees, are considered, our model produces a variation in the solar cycle comparable to the observed solar cycle variability. Tilt scatter also causes occasional Maunder-like grand minima, although the observed scatter does not reproduce correct statistics of grand minima. However, when we double the tilt scatter, we find grand minima consistent with observations. Importantly, our dynamo model can operate even during grand minima with only a few BMRs, without requiring any additional alpha effect.
Determining the Depth of Infinite Horizontal Cylindrical Sources from Spontaneous Polarization Data

NASA Astrophysics Data System (ADS)

Cooper, G. R. J.; Stettler, E. H.

2017-03-01

Previously published semi-automatic interpretation methods that use ratios of analytic signal amplitudes of orders that differ by one to determine the distance to potential field sources are shown also to apply to self-potential (S.P.) data when the source is a horizontal cylinder. Local minima of the distance (when it becomes closest to zero) give the source depth. The method was applied to an S.P. anomaly from the Bourkes Luck potholes district in Mpumalanga Province, South Africa, and gave results that were confirmed by drilling.
The multiuniverse transition in superfluid 3He

NASA Astrophysics Data System (ADS)

Bunkov, Yury

2013-10-01

The symmetry-breaking phase transitions of the universe and of superfluid 3He may lead to the formation of different states with different order parameters. In both cases the energy potential below the transition temperature has a complicated multidimensional profile with many local minima and saddle points, which correspond to different states. Consequently, not only topological defects, but also islands of different metastable states can be created. Using 3He we can analyse the properties and experimental consequences of such transitions and, in particular, the first-order phase transition between the two low symmetry states.
The multiuniverse transition in superfluid 3He.

PubMed

Bunkov, Yury

2013-10-09

The symmetry-breaking phase transitions of the universe and of superfluid (3)He may lead to the formation of different states with different order parameters. In both cases the energy potential below the transition temperature has a complicated multidimensional profile with many local minima and saddle points, which correspond to different states. Consequently, not only topological defects, but also islands of different metastable states can be created. Using (3)He we can analyse the properties and experimental consequences of such transitions and, in particular, the first-order phase transition between the two low symmetry states.
Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory.

PubMed

Kazachenko, Sergey; Bulusu, Satya; Thakkar, Ajit J

2013-06-14

Putative global minima are reported for methanol clusters (CH3OH)n with n ≤ 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H···O bonds.
CCD Times of Minima of Faint Eclipsing Binaries in 2000

NASA Astrophysics Data System (ADS)

Zejda, Miloslav

2002-06-01

196 CCD minima observations of 122 eclipsing binaries made by the author in 2000 are presented. The observed stars were chosen from the catalogue BRKA of observing programme of BRNO-Variable Star Section of CAS.
HST/STIS Observations of the Local Interstellar Medium toward Very Nearby Stars: A Detailed Analysis of the a Centuari Sight Line

NASA Astrophysics Data System (ADS)

Dann, Julian; Redfield, Seth; Ayres, Thomas R.

2017-01-01

The Local Interstellar Medium (LISM), a region extending about 100 parsecs and in which the Sun is currently immersed, can only be studied using UV/optical absorption features against bright background stars. Perhaps in the future in-situ measurements will be possible (e.g., the Voyager spacecraft or Breakthrough Starshot-style missions). Using high-resolution observations with the Space Telescope Imaging Spectrograph (STIS) on-board the Hubble Space Telescope (HST), we have analyzed several very nearby sight lines to measure physical properties of the LISM. The data used in this study is a part of the Advanced Spectral Library (ASTRAL) Project, an HST Large Treasury Project, in which we have analyzed the spectra of fourteen nearby stars. LISM absorption features in these stellar spectra reveal key information about the abundances, temperature, and turbulence in the intervening gas. We have fit ion transitions in the near-UV for MgII, FeII, CII, DI, SiII, and OII. These absorption features provide direct measurements of the radial velocity, Doppler broadening parameter, and the column density along the line of sight. The presence of multiple local minima in the deep and narrow ISM profile is evidence of multiple clouds moving at different radial velocities.Included in our data set is the a Centauri sight line. We provide a detailed analysis of these new observations and a comparison with previous HST observations that were observed more than 20 years ago. A discussion of the physical properties along this line of sight is provided within the context of a Breakthrough Starshot mission. These high resolution and high signal-to-noise spectra will be important for making accurate estimations of the interstellar environment to help inform such an interstellar mission.We would like to acknowledge NASA HST Grant GO-12278 and GO-13346 awarded by the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., for NASA, under contract NAS 5-26555, and a student fellowship from the Connecticut Space Grant Consortium for their support of this research.

A frozen Gaussian approximation-based multi-level particle swarm optimization for seismic inversion

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

Li, Jinglai, E-mail: jinglaili@sjtu.edu.cn; Lin, Guang, E-mail: lin491@purdue.edu; Computational Sciences and Mathematics Division, Pacific Northwest National Laboratory, Richland, WA 99352

2015-09-01

In this paper, we propose a frozen Gaussian approximation (FGA)-based multi-level particle swarm optimization (MLPSO) method for seismic inversion of high-frequency wave data. The method addresses two challenges in it: First, the optimization problem is highly non-convex, which makes hard for gradient-based methods to reach global minima. This is tackled by MLPSO which can escape from undesired local minima. Second, the character of high-frequency of seismic waves requires a large number of grid points in direct computational methods, and thus renders an extremely high computational demand on the simulation of each sample in MLPSO. We overcome this difficulty by threemore » steps: First, we use FGA to compute high-frequency wave propagation based on asymptotic analysis on phase plane; Then we design a constrained full waveform inversion problem to prevent the optimization search getting into regions of velocity where FGA is not accurate; Last, we solve the constrained optimization problem by MLPSO that employs FGA solvers with different fidelity. The performance of the proposed method is demonstrated by a two-dimensional full-waveform inversion example of the smoothed Marmousi model.« less
Correlating precursory declines in groundwater radon with earthquake magnitude.

PubMed

Kuo, T

2014-01-01

Both studies at the Antung hot spring in eastern Taiwan and at the Paihe spring in southern Taiwan confirm that groundwater radon can be a consistent tracer for strain changes in the crust preceding an earthquake when observed in a low-porosity fractured aquifer surrounded by a ductile formation. Recurrent anomalous declines in groundwater radon were observed at the Antung D1 monitoring well in eastern Taiwan prior to the five earthquakes of magnitude (Mw ): 6.8, 6.1, 5.9, 5.4, and 5.0 that occurred on December 10, 2003; April 1, 2006; April 15, 2006; February 17, 2008; and July 12, 2011, respectively. For earthquakes occurring on the longitudinal valley fault in eastern Taiwan, the observed radon minima decrease as the earthquake magnitude increases. The above correlation has been proven to be useful for early warning local large earthquakes. In southern Taiwan, radon anomalous declines prior to the 2010 Mw 6.3 Jiasian, 2012 Mw 5.9 Wutai, and 2012 ML 5.4 Kaohsiung earthquakes were also recorded at the Paihe spring. For earthquakes occurring on different faults in southern Taiwan, the correlation between the observed radon minima and the earthquake magnitude is not yet possible. © 2013, National Ground Water Association.
Information processing in network architecture of genome controlled signal transduction circuit. A proposed theoretical explanation.

PubMed

Chakraborty, Chiranjib; Sarkar, Bimal Kumar; Patel, Pratiksha; Agoramoorthy, Govindasamy

2012-01-01

In this paper, Shannon information theory has been applied to elaborate cell signaling. It is proposed that in the cellular network architecture, four components viz. source (DNA), transmitter (mRNA), receiver (protein) and destination (another protein) are involved. The message transmits from source (DNA) to transmitter (mRNA) and then passes through a noisy channel reaching finally the receiver (protein). The protein synthesis process is here considered as the noisy channel. Ultimately, signal is transmitted from receiver to destination (another protein). The genome network architecture elements were compared with genetic alphabet L = {A, C, G, T} with a biophysical model based on the popular Shannon information theory. This study found the channel capacity as maximum for zero error (sigma = 0) and at this condition, transition matrix becomes a unit matrix with rank 4. The transition matrix will be erroneous and finally at sigma = 1 channel capacity will be localized maxima with a value of 0.415 due to the increased value at sigma. On the other hand, minima exists at sigma = 0.75, where all transition probabilities become 0.25 and uncertainty will be maximum resulting in channel capacity with the minima value of zero.
Global optimization of ionic Mg(n)F(2n) (n=1-30) clusters.

PubMed

Francisco, E; Martín Pendás, A; Blanco, M A

2005-12-15

The global optimization basin-hopping (BH) method has been used to locate the global minima (GM) of Mg(n)F(2n) (n=1-30) clusters using a Born-Mayer-type potential. Some of the GM were particularly difficult to find, requiring more than 1.5 x 10(4) BH steps. We have found that both the binding energy per MgF2 unit and the effective volume of the GM isomers increase almost linearly with n, and that cluster symmetry decreases with cluster size. The data derived from the BH runs reveal a growing density of local minima just above the GM as n increases. Despite this, the attraction basin around each GM is relatively large, since after all their atomic coordinates are randomly displaced by values as high as 2.0 bohrs, the perturbed structures, upon reoptimization, relax back to the GM in more than 50% of the cases (except for n=10 and 11). The relative stabilities derived from energy second differences suggest that n=8,10,13,15, and 20 are probably the magic numbers for these systems. Mass spectrum experiments would be very useful to clarify this issue.
Electrostatic interaction between stereocilia: II. Influence on the mechanical properties of the hair bundle.

PubMed

Dolgobrodov, S G; Lukashkin, A N; Russell, I J

2000-12-01

This paper is based on our model [Dolgobrodov et al., 2000. Hear. Res., submitted for publication] in which we examine the significance of the polyanionic surface layers of stereocilia for electrostatic interaction between them. We analyse how electrostatic forces modify the mechanical properties of the sensory hair bundle. Different charge distribution profiles within the glycocalyx are considered. When modelling a typical experiment on bundle stiffness measurements, applying an external force to the tallest row of stereocilia shows that the asymptotic stiffness of the hair bundle for negative displacements is always larger than the asymptotic stiffness for positive displacements. This increase in stiffness is monotonic for even charge distribution and shows local minima when the negative charge is concentrated in a thinner layer within the cell coat. The minima can also originate from the co-operative effect of electrostatic repulsion and inter-ciliary links with non-linear mechanical properties. Existing experimental observations are compared with the predictions of the model. We conclude that the forces of electrostatic interaction between stereocilia may influence the mechanical properties of the hair bundle and, being strongly non-linear, contribute to the non-linear phenomena, which have been recorded from the auditory periphery.
Comparison of Nightside Midlatitude Ionospheric Flows from DMSP and SuperDARN During Stormtime Penetration Events

NASA Astrophysics Data System (ADS)

Hairston, M. R.; Coley, W. R.; Ruohoniemi, J. M.

2016-12-01

July through September 2015 was a relatively quiet period punctuated by nine small to moderate geomagnetic storms (Dst minima ranging from -25 to -98 nT). We are conducting a study of the subauroral midlatitude ionospheric zonal flows in the predawn morning sector (magnetic local times ranging from 2.2 to 5.6 hours) using satellite data from DMSP F15 and F16 along with the midlatitude SuperDARN radars. We will present an empirical model of the background quiettime flows based on these data and then compare those flows to the observed stormtimes flows. The stormtime data will be used to explore the extent of the penetration electric field in this predawn region. Additional satellite flow data from other local times (evening and dayside) will also be presented to check for any local time variation in the extent of the penetration electric field.
Experimental evidence for the blue-shifted hydrogen-bonded complexes of CHF3 with π-electron donors.

PubMed

Gopi, R; Ramanathan, N; Sundararajan, K

2017-06-15

Blue-shifted hydrogen-bonded complexes of fluoroform (CHF 3 ) with benzene (C 6 H 6 ) and acetylene (C 2 H 2 ) have been investigated using matrix isolation infrared spectroscopy and ab initio computations. For CHF 3 -C 6 H 6 complex, calculations performed at the B3LYP and MP2 levels of theory using 6-311++G (d,p) and aug-cc-pVDZ basis sets discerned two minima corresponding to a 1:1 hydrogen-bonded complex. The global minimum correlated to a structure, where the interaction is between the hydrogen of CHF 3 and the π-electrons of C 6 H 6 and a weak local minimum was stabilized through H…F interaction. For the CHF 3 -C 2 H 2 complex, computation performed at MP2/aug-cc-pVDZ level of theory yielded two minima, corresponding to the cyclic C-H…π complex A (global) and a linear C-H…F (n-σ) complex B (local). Experimentally a blue-shift of 32.3cm -1 and 7.7cm -1 was observed in the ν 1 C-H stretching mode of CHF 3 sub-molecule in Ar matrix for the 1:1 C-H…π complexes of CHF 3 with C 6 H 6 and C 2 H 2 respectively. Natural bond orbital (NBO), Atoms-in-molecule (AIM) and energy decomposition (EDA) analyses were carried out to explain the blue-shifting and the nature of the interaction in these complexes. Copyright © 2017 Elsevier B.V. All rights reserved.
Recovering Long-wavelength Velocity Models using Spectrogram Inversion with Single- and Multi-frequency Components

NASA Astrophysics Data System (ADS)

Ha, J.; Chung, W.; Shin, S.

2015-12-01

Many waveform inversion algorithms have been proposed in order to construct subsurface velocity structures from seismic data sets. These algorithms have suffered from computational burden, local minima problems, and the lack of low-frequency components. Computational efficiency can be improved by the application of back-propagation techniques and advances in computing hardware. In addition, waveform inversion algorithms, for obtaining long-wavelength velocity models, could avoid both the local minima problem and the effect of the lack of low-frequency components in seismic data. In this study, we proposed spectrogram inversion as a technique for recovering long-wavelength velocity models. In spectrogram inversion, decomposed frequency components from spectrograms of traces, in the observed and calculated data, are utilized to generate traces with reproduced low-frequency components. Moreover, since each decomposed component can reveal the different characteristics of a subsurface structure, several frequency components were utilized to analyze the velocity features in the subsurface. We performed the spectrogram inversion using a modified SEG/SEGE salt A-A' line. Numerical results demonstrate that spectrogram inversion could also recover the long-wavelength velocity features. However, inversion results varied according to the frequency components utilized. Based on the results of inversion using a decomposed single-frequency component, we noticed that robust inversion results are obtained when a dominant frequency component of the spectrogram was utilized. In addition, detailed information on recovered long-wavelength velocity models was obtained using a multi-frequency component combined with single-frequency components. Numerical examples indicate that various detailed analyses of long-wavelength velocity models can be carried out utilizing several frequency components.
Reconciling Structural and Thermodynamic Predictions Using All-Atom and Coarse-Grain Force Fields: The Case of Charged Oligo-Arginine Translocation into DMPC Bilayers

PubMed Central

2015-01-01

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide–water and peptide–membrane interactions allow prediction of free energy minima at the bilayer–water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are −2.51, −4.28, and −5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are −0.83, −3.33, and −3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations. PMID:25290376
Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2014-10-16

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations.
Close packing in curved space by simulated annealing

NASA Astrophysics Data System (ADS)

Wille, L. T.

1987-12-01

The problem of packing spheres of a maximum radius on the surface of a four-dimensional hypersphere is considered. It is shown how near-optimal solutions can be obtained by packing soft spheres, modelled as classical particles interacting under an inverse power potential, followed by a subsequent hardening of the interaction. In order to avoid trapping in high-lying local minima, the simulated annealing method is used to optimise the soft-sphere packing. Several improvements over other work (based on local optimisation of random initial configurations of hard spheres) have been found. The freezing behaviour of this system is discussed as a function of particle number, softness of the potential and cooling rate. Apart from their geometric interest, these results are useful in the study of topological frustration, metallic glasses and quasicrystals.
Detection-dependent kinetics as a probe of folding landscape microstructure.

PubMed

Yang, Wei Yuan; Gruebele, Martin

2004-06-30

The folding landscapes of polypeptides and proteins exhibit a hierarchy of local minima. The causes range from proline isomerization all the way down to microstructure in the free energy caused by residual frustration inherent in even the best 20 amino acid design. The corresponding time scales range from hours to submicroseconds. The smallest microstructures are difficult to detect. We have measured the folding/unfolding kinetics of the engineered trpzip2 peptide at different tryptophan fluorescence wavelengths, each yielding a different rate. Wavelength-dependent folding kinetics on 0.1-2 mus time scales show that different microstructures with a range of solvent exposure and local dynamics are populated. We estimate a lower limit for the roughness of the free energy surface based on the range of rates observed.
Time-dependent local density approximation study of iodine photoionization delay

NASA Astrophysics Data System (ADS)

Magrakvelidze, Maia; Chakraborty, Himadri

2017-04-01

We investigate dipole quantum phases and Wigner-Smith (WS) time delays in the photoionization of iodine using Kohn-Sham time-dependent local density approximation (TDLDA) with the Leeuwen and Baerends exchange-correlation functional. Study of the effects of electron correlations on the absolute as well as relative delays in emissions from both valence 5p and 5s, and core 4d, 4p and 4s levels has been carried out. Particular emphasis is paid to unravel the role of correlations to induce structures in the delay as a function of energy at resonances and Cooper minima. The results should encourage attosecond measurements of iodine photoemission and probe the WS-temporal landscape of an open-shell atomic system. This work was supported by the U.S. National Science Foundation.
Localization or tunneling in asymmetric double-well potentials

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

Song, Dae-Yup, E-mail: dsong@sunchon.ac.kr

An asymmetric double-well potential is considered, assuming that the wells are parabolic around the minima. The WKB wave function of a given energy is constructed inside the barrier between the wells. By matching the WKB function to the exact wave functions of the parabolic wells on both sides of the barrier, for two almost degenerate states, we find a quantization condition for the energy levels which reproduces the known energy splitting formula between the two states. For the other low-lying non-degenerate states, we show that the eigenfunction should be primarily localized in one of the wells with negligible magnitude inmore » the other. Using Dekker’s method (Dekker, 1987), the present analysis generalizes earlier results for weakly biased double-well potentials to systems with arbitrary asymmetry.« less
Maxima and Minima Without Calculus.

ERIC Educational Resources Information Center

Birnbaum, Ian

1982-01-01

Approaches to extrema that do not require calculus are presented to help free maxima/minima problems from the confines of calculus. Many students falsely suppose that these types of problems can only be dealt with through calculus, since few, if any, noncalculus examples are usually presented. (MP)
Allelopathic Activity and Chemical Composition of Rhynchosia minima (L.) DC. Essential Oil from Egypt.

PubMed

Abd El-Gawad, Ahmed M; El-Amier, Yasser A; Bonanomi, Giuliano

2018-01-01

Aromatic plants attract the attention of many researchers worldwide due to their worthy applications in agriculture, human prosperity, and the environment. Essential oil (EO) could be exploited as effective alternatives to synthetic compounds as it has several biological activities including allelopathy. The EO from the aerial parts of Rhynchosia minima was extracted by hydrodistillation and investigated by gas chromatography/mass spectrometry (GC/MS). Different concentrations (50, 100, 150 and 200 μL L -1 ) of the EO were prepared for investigation of their allelopathic potential on two weeds; Dactyloctenium aegyptium and Rumex dentatus. Twenty-eight compounds, mainly sesquiterpenes (69.13%) were determined. The major compounds are α-eudesmol, 2-allyl-5-tert-butylhydroquinone, caryophyllene oxide, trans-caryophyllene, and τ-cadinol. The EO from the R. minima showed a significant inhibition of D. aegyptium and R. dentatus germination, while the seedling growth was stimulated. Therefore, it is not recommended to treat these noxious weeds with the EO of R. minima before the germination. In contrast, the apparent stimulatory effect on the seedling growth offers further studies to use the EO of R. minima to enhance the fitness of different economic crops. However, characterization of green bio-herbicides such as EO (allelochemicals) from wild plants raises a new opportunity for the incorporation of new technology of bio-control against the noxious weeds. © 2018 Wiley-VHCA AG, Zurich, Switzerland.
Sunrise effects on VLF signals propagating over a long north-south path

NASA Astrophysics Data System (ADS)

Clilverd, Mark A.; Thomson, Neil R.; Rodger, Craig J.

1999-07-01

We present a detailed study of the times of amplitude minima observed on the 12-Mm path from NAA (24 kHz, 1 MW, Cutler, Maine) to Faraday, Antarctica, during the period 1990-1995. (NAA is a naval transmitter call sign.) This study represents the first account of the effect of the sunrise terminator when it is parallel to a propagation path at some times of the year. Since the NAA-Faraday path is within 3° of the north-south meridian, parallel orientation happens close to the equinoxes, while the maximum angle of incidence occurs during the solstices. During the solstices the terminator takes a significant length of time to cross the entire propagation path, so modal conversion effects are observed over a range of hours. During the equinoxes, however, the leading edge of the night-day transition region crosses the whole propagation path within 20 min. The interpretation of the timing of minima is consistent with modal conversion taking place as the sunrise terminator crosses the NAA-Faraday transmission path at specific, consistent locations. The timing of minima is remarkably consistent from year to year. Long wave propagation modeling is used to show that the location of nightside minima at an altitude of 45-75 km in the subionospheric waveguide represents the location of the sunrise terminator on the great circle path when dayside minima occur.
Determination of the Lowest-Energy States for the Model Distribution of Trained Restricted Boltzmann Machines Using a 1000 Qubit D-Wave 2X Quantum Computer.

PubMed

Koshka, Yaroslav; Perera, Dilina; Hall, Spencer; Novotny, M A

2017-07-01

The possibility of using a quantum computer D-Wave 2X with more than 1000 qubits to determine the global minimum of the energy landscape of trained restricted Boltzmann machines is investigated. In order to overcome the problem of limited interconnectivity in the D-Wave architecture, the proposed RBM embedding combines multiple qubits to represent a particular RBM unit. The results for the lowest-energy (the ground state) and some of the higher-energy states found by the D-Wave 2X were compared with those of the classical simulated annealing (SA) algorithm. In many cases, the D-Wave machine successfully found the same RBM lowest-energy state as that found by SA. In some examples, the D-Wave machine returned a state corresponding to one of the higher-energy local minima found by SA. The inherently nonperfect embedding of the RBM into the Chimera lattice explored in this work (i.e., multiple qubits combined into a single RBM unit were found not to be guaranteed to be all aligned) and the existence of small, persistent biases in the D-Wave hardware may cause a discrepancy between the D-Wave and the SA results. In some of the investigated cases, introduction of a small bias field into the energy function or optimization of the chain-strength parameter in the D-Wave embedding successfully addressed difficulties of the particular RBM embedding. With further development of the D-Wave hardware, the approach will be suitable for much larger numbers of RBM units.
Spitzer Observations of OGLE-2015-BLG-1212 Reveal a New Path toward Breaking Strong Microlens Degeneracies

NASA Technical Reports Server (NTRS)

Bozza, V.; Shvartzvald, Y.; Udalski, A.; Novati, S.Calchi; Bond, I. A.; Han, C.; Hundertmark, M.; Poleski, R.; Pawlak, M.; Szymanski, M. K.;

2016-01-01

Spitzer microlensing parallax observations of OGLE-2015-BLG-1212 decisively break a degeneracy between planetary and binary solutions that is somewhat ambiguous when only ground-based data are considered. Only eight viable models survive out of an initial set of 32 local minima in the parameter space. These models clearly indicate that the lens is a stellar binary system possibly located within the bulge of our Galaxy, ruling out the planetary alternative. We argue that several types of discrete degeneracies can be broken via such space-based parallax observations.

A Method to Retrieve Rainfall Rate over Land from TRMM Observations

NASA Technical Reports Server (NTRS)

Prabhakara, C.; Iacovazzi, R., Jr.; Yoo, J.-M.

2002-01-01

Tropical Rainfall Measuring Mission (TRMM) Precipitation Radar (PR) observations over mesoscale convective systems (MCSs) reveal that there are localized maxima in the rain rate with a scale of about 10 to 20 km that represent thunderstorms (Cbs). Some of these Cbs are developing or intense, while others are decaying or weak. These Cbs constitute only about 20 % of the rain area of a given MCS. Outside of Cbs, the average rain rate is much weaker than that within Cbs. From an analysis of the PR data, we find that the spatial distribution of rain and its character, convective or stratiform, is highly inhomogeneous. This complex nature of rain exists on a scale comparable to that of a Cb. The 85 GHz brightness temperature, T85, observations of the TRMM Microwave Imager (TMI) radiometer taken over an MCS reflect closely the PR rain rate pattern over land. Local maxima in rain rate shown by PR are observed as local minima in T85. Where there are no minima in T85, PR observations indicate there is light rain. However, the TMI brightness temperature measurements (Tbs) have poor ability to discriminate convective rain from stratiform rain. For this reason, a TMI rain retrieval procedure that depends primarily on the magnitude of Tbs performs poorly. In order to retrieve rain rate from TMI data on land one has to include the spatial distribution information deduced from the T85 data in the retrieval method. Then, quantitative estimation of rain rate can be accomplished. A TMI rain retrieval method developed along these lines can yield estimates of rain rate and its frequency distribution which agree closely with that given by PR. We find the current TRMM project TMI (Version 5) rain retrieval algorithm on land could be improved with the retrieval scheme developed here. To support the conceptual frame work of the rain retrieval method developed here, a theoretical analysis of the TMI brightness temperatures in convective and stratiform regions is presented.

Quantum mechanical characterization of the He4ICl weakly bound complex.

PubMed

Valdés, Álvaro; Prosmiti, Rita

2013-08-15

Vibrational calculations are performed for the 12-dimensional He4ICl van der Waals complex using the multiconfiguration time-dependent Hartree (MCTDH) method. The potential energy surface of the cluster is represented as a sum of the triatomic He-ICl ab initio parametrized terms plus the He-He interactions. The topology of the potential presents higher anisotropy compared to the one with a homonuclear dopant, and this is clearly reflected in the structure and energetics of the low-lying conformers of the system. In order to take advantage of the MCTDH method, natural potential fits are employed for the potential energy operator, and also, a mode combination scheme is introduced in order to speed up the computations. Zero-point energy, binding energies, and vibrationally averaged structures of different isomers of the He4ICl cluster are obtained. The present results predict that the (3,1,0) structure, involving three He atoms in the near T-shaped and one He atom in the linear configurations, to be the most stable one in accord with recent experimental findings. Comparisons with previous theoretical and experimental data are presented, and the stability of the high-order conformers is discussed in connection with the multiple minima (global and local) of the underlying potential surface.
Full Waveform Inversion for Seismic Velocity And Anelastic Losses in Heterogeneous Structures

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

Askan, A.; /Carnegie Mellon U.; Akcelik, V.

2009-04-30

We present a least-squares optimization method for solving the nonlinear full waveform inverse problem of determining the crustal velocity and intrinsic attenuation properties of sedimentary valleys in earthquake-prone regions. Given a known earthquake source and a set of seismograms generated by the source, the inverse problem is to reconstruct the anelastic properties of a heterogeneous medium with possibly discontinuous wave velocities. The inverse problem is formulated as a constrained optimization problem, where the constraints are the partial and ordinary differential equations governing the anelastic wave propagation from the source to the receivers in the time domain. This leads to amore » variational formulation in terms of the material model plus the state variables and their adjoints. We employ a wave propagation model in which the intrinsic energy-dissipating nature of the soil medium is modeled by a set of standard linear solids. The least-squares optimization approach to inverse wave propagation presents the well-known difficulties of ill posedness and multiple minima. To overcome ill posedness, we include a total variation regularization functional in the objective function, which annihilates highly oscillatory material property components while preserving discontinuities in the medium. To treat multiple minima, we use a multilevel algorithm that solves a sequence of subproblems on increasingly finer grids with increasingly higher frequency source components to remain within the basin of attraction of the global minimum. We illustrate the methodology with high-resolution inversions for two-dimensional sedimentary models of the San Fernando Valley, under SH-wave excitation. We perform inversions for both the seismic velocity and the intrinsic attenuation using synthetic waveforms at the observer locations as pseudoobserved data.« less
Dynamics Sampling in Transition Pathway Space.

PubMed

Zhou, Hongyu; Tao, Peng

2018-01-09

The minimum energy pathway contains important information describing the transition between two states on a potential energy surface (PES). Chain-of-states methods were developed to efficiently calculate minimum energy pathways connecting two stable states. In the chain-of-states framework, a series of structures are generated and optimized to represent the minimum energy pathway connecting two states. However, multiple pathways may exist connecting two existing states and should be identified to obtain a full view of the transitions. Therefore, we developed an enhanced sampling method, named as the direct pathway dynamics sampling (DPDS) method, to facilitate exploration of a PES for multiple pathways connecting two stable states as well as addition minima and their associated transition pathways. In the DPDS method, molecular dynamics simulations are carried out on the targeting PES within a chain-of-states framework to directly sample the transition pathway space. The simulations of DPDS could be regulated by two parameters controlling distance among states along the pathway and smoothness of the pathway. One advantage of the chain-of-states framework is that no specific reaction coordinates are necessary to generate the reaction pathway, because such information is implicitly represented by the structures along the pathway. The chain-of-states setup in a DPDS method greatly enhances the sufficient sampling in high-energy space between two end states, such as transition states. By removing the constraint on the end states of the pathway, DPDS will also sample pathways connecting minima on a PES in addition to the end points of the starting pathway. This feature makes DPDS an ideal method to directly explore transition pathway space. Three examples demonstrate the efficiency of DPDS methods in sampling the high-energy area important for reactions on the PES.
Fast-flowering mini-maize: seed to seed in 60 days

USDA-ARS?s Scientific Manuscript database

Two lines of Zea mays were developed as a short-generation model for maize. The Fast-Flowering Mini-Maize (FFMM) lines A and B are robust inbred lines with a significantly shorter generation time, much smaller stature, and better greenhouse adaptation than traditional maize varieties. Five generatio...
Kepler-Daten von BR Cyg

NASA Astrophysics Data System (ADS)

Pagel, Lienhard

2015-01-01

In the Kepler field is the eclipsing binary BR Cyg. He is a BAV program star. In the KIC (Kepler Input Catalogue) he is associated with the identifier kplr009899416 [1]. There have been determined 1084 minima and as many secondary minima. Acknowledgement: This paper makes use of data from the Kepler exoplanetarchive.
Linear and nonlinear transparencies in binocular vision.

PubMed Central

Langley, K; Fleet, D J; Hibbard, P B

1998-01-01

When the product of a vertical square-wave grating (contrast envelope) and a horizontal sinusoidal grating (carrier) are viewed binocularly with different disparity cues they can be perceived transparently at different depths. We found, however, that the transparency was asymmetric; it only occurred when the envelope was perceived to be the overlaying surface. When the same two signals were added, the percept of transparency was symmetrical; either signal could be seen in front of or behind the other at different depths. Differences between these multiplicative and additive signal combinations were examined in two experiments. In one, we measured disparity thresholds for transparency as a function of the spatial frequency of the envelope. In the other, we measured disparity discrimination thresholds. In both experiments the thresholds for the multiplicative condition, unlike the additive condition, showed distinct minima at low envelope frequencies. The different sensitivity curves found for multiplicative and additive signal combinations suggest that different processes mediated the disparity signal. The data are consistent with a two-channel model of binocular matching, with multiple depth cues represented at single retinal locations. PMID:9802240
Variation of mesospheric ozone during the highly relativistic electron event in May 1992 as measured by the High Resolution Doppler Imager instrument on UARS

NASA Astrophysics Data System (ADS)

Pesnell, W. Dean; Goldberg, Richard A.; Jackman, Charles H.; Chenette, D. L.; Gaines, E. E.

2000-10-01

Highly relativistic electron precipitation events (HREs) include long-lived enhancements of the flux of electrons with E>1MeV into the Earth's atmosphere. HREs also contain increased fluxes of electrons with energies above 100 keV that have been predicted to cause large depletions of mesospheric ozone. For some of the measured instantaneous values of the electron fluxes during the HRE of May 1992, relative depletions greater than 22% were predicted to occur between altitudes of 55 and 80 km, where HOx reactions cause local minima in both the ozone number density and mixing ratio altitude profiles. These ozone depletions should follow the horizontal distribution of the electron precipitation, having a distinct boundary equatorward of the L=3 magnetic shell. To search for these effects, we have analyzed ozone data from the High Resolution Doppler Imager (HRDI) instrument on UARS. Owing to the multiple, off-track viewing angles of HRDI, observations in the region affected by the electrons are taken at similar local solar times before, during, and after the electron flux increase. Our analysis limits the relative ozone depletion to values <10% during the very intense May 1992 HRE. We do observe decreases in the ozone mixing ratio at several points in the diurnal cycle that may be associated with the transport of water vapor into the mesosphere during May 1992. This masking of the precipitating electron effects by the seasonal variations in water vapor can complicate the detection of those effects.
Hybrid optimization and Bayesian inference techniques for a non-smooth radiation detection problem

DOE PAGES

Stefanescu, Razvan; Schmidt, Kathleen; Hite, Jason; ...

2016-12-12

In this paper, we propose several algorithms to recover the location and intensity of a radiation source located in a simulated 250 × 180 m block of an urban center based on synthetic measurements. Radioactive decay and detection are Poisson random processes, so we employ likelihood functions based on this distribution. Owing to the domain geometry and the proposed response model, the negative logarithm of the likelihood is only piecewise continuous differentiable, and it has multiple local minima. To address these difficulties, we investigate three hybrid algorithms composed of mixed optimization techniques. For global optimization, we consider simulated annealing, particlemore » swarm, and genetic algorithm, which rely solely on objective function evaluations; that is, they do not evaluate the gradient in the objective function. By employing early stopping criteria for the global optimization methods, a pseudo-optimum point is obtained. This is subsequently utilized as the initial value by the deterministic implicit filtering method, which is able to find local extrema in non-smooth functions, to finish the search in a narrow domain. These new hybrid techniques, combining global optimization and implicit filtering address, difficulties associated with the non-smooth response, and their performances, are shown to significantly decrease the computational time over the global optimization methods. To quantify uncertainties associated with the source location and intensity, we employ the delayed rejection adaptive Metropolis and DiffeRential Evolution Adaptive Metropolis algorithms. Finally, marginal densities of the source properties are obtained, and the means of the chains compare accurately with the estimates produced by the hybrid algorithms.« less
Applications of hybrid genetic algorithms in seismic tomography

NASA Astrophysics Data System (ADS)

Soupios, Pantelis; Akca, Irfan; Mpogiatzis, Petros; Basokur, Ahmet T.; Papazachos, Constantinos

2011-11-01

Almost all earth sciences inverse problems are nonlinear and involve a large number of unknown parameters, making the application of analytical inversion methods quite restrictive. In practice, most analytical methods are local in nature and rely on a linearized form of the problem equations, adopting an iterative procedure which typically employs partial derivatives in order to optimize the starting (initial) model by minimizing a misfit (penalty) function. Unfortunately, especially for highly non-linear cases, the final model strongly depends on the initial model, hence it is prone to solution-entrapment in local minima of the misfit function, while the derivative calculation is often computationally inefficient and creates instabilities when numerical approximations are used. An alternative is to employ global techniques which do not rely on partial derivatives, are independent of the misfit form and are computationally robust. Such methods employ pseudo-randomly generated models (sampling an appropriately selected section of the model space) which are assessed in terms of their data-fit. A typical example is the class of methods known as genetic algorithms (GA), which achieves the aforementioned approximation through model representation and manipulations, and has attracted the attention of the earth sciences community during the last decade, with several applications already presented for several geophysical problems. In this paper, we examine the efficiency of the combination of the typical regularized least-squares and genetic methods for a typical seismic tomography problem. The proposed approach combines a local (LOM) and a global (GOM) optimization method, in an attempt to overcome the limitations of each individual approach, such as local minima and slow convergence, respectively. The potential of both optimization methods is tested and compared, both independently and jointly, using the several test models and synthetic refraction travel-time date sets that employ the same experimental geometry, wavelength and geometrical characteristics of the model anomalies. Moreover, real data from a crosswell tomographic project for the subsurface mapping of an ancient wall foundation are used for testing the efficiency of the proposed algorithm. The results show that the combined use of both methods can exploit the benefits of each approach, leading to improved final models and producing realistic velocity models, without significantly increasing the required computation time.
Nonlinear optimization simplified by hypersurface deformation

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

Stillinger, F.H.; Weber, T.A.

1988-09-01

A general strategy is advanced for simplifying nonlinear optimization problems, the ant-lion method. This approach exploits shape modifications of the cost-function hypersurface which distend basins surrounding low-lying minima (including global minima). By intertwining hypersurface deformations with steepest-descent displacements, the search is concentrated on a small relevant subset of all minima. Specific calculations demonstrating the value of this method are reported for the partitioning of two classes of irregular but nonrandom graphs, the prime-factor graphs and the pi graphs. We also indicate how this approach can be applied to the traveling salesman problem and to design layout optimization, and that itmore » may be useful in combination with simulated annealing strategies.« less
Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters

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

Weigend, Florian, E-mail: florian.weigend@kit.edu

2014-10-07

Energy surfaces of metal clusters usually show a large variety of local minima. For homo-metallic species the energetically lowest can be found reliably with genetic algorithms, in combination with density functional theory without system-specific parameters. For mixed-metallic clusters this is much more difficult, as for a given arrangement of nuclei one has to find additionally the best of many possibilities of assigning different metal types to the individual positions. In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, asmore » shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem. Phys. 121, 10380 (2004)]. In the present contribution the extension of a genetic algorithm with the re-assignment of atom types to atom sites is proposed and tested for the search of the global minima of PtHf{sub 12} and [LaPb{sub 7}Bi{sub 7}]{sup 4−}. For both cases the (putative) global minimum is reliably found with the extended technique, which is not the case for the “pure” genetic algorithm.« less
Communication: Potentials of mean force study of ionic liquid ion pair aggregation in polar covalent molecule solvents

NASA Astrophysics Data System (ADS)

Bandlamudi, Santosh Rathan Paul; Benjamin, Kenneth M.

2018-05-01

Molecular dynamics (MD) simulations were conducted for 1-ethyl-3-methylimidazolium methylsulfate [EMIM][MeSO4] dissolved in six polar covalent molecules [acetic acid, acetone, chloroform, dimethyl sulfoxide (DMSO), isopropyl alcohol, and methanol] to understand the free energies of ionic liquid (IL) ion pairing/aggregation in the limit of infinite dilution. Free energy landscapes or potentials of mean force (PMF) were computed using umbrella sampling and the weighted histogram analysis method. The PMF studies showed the strongest IL ion pairing in chloroform, and the strength of IL ion pairing decreases in the order of chloroform, acetone, propanol, acetic acid, DMSO, and methanol. In the limit of infinite dilution, the free energy curves for IL ion aggregation in co-solvents were characterized by two distinct minima [global (˜3.6 Å) and local (˜5.7 Å)], while free energy values at these minima differed significantly for IL in each co-solvent. The PMF studies were extended for determining the free energy of IL ion aggregation as a function of concentration of methanol. Studies showed that as the concentration of methanol increased, the free energy of ion aggregation decreased, suggesting greater ion pair stability, in agreement with previously reported MD clustering and radial distribution function data.
Adults of the Waterfern Weevil, Stenopelmus rufinasus Gyllenhal (Coleoptera: Curculionidae) feed on a Non-Host Plant Salvinia minima Baker, in Louisiana

USDA-ARS?s Scientific Manuscript database

The waterfern weevil, Stenopelmus refinasus Gyllenhal, has previously been reported as host-specific, only feeding on plants in the genus Azolla. We report the first observations of S. rufinasus feeding on a non-host plant, Salvinia minima Baker, within the United States....
Grand minima of solar activity and sociodynamics of culture

NASA Astrophysics Data System (ADS)

Vladimirsky, B. M.

2012-12-01

Indices of creative productivity introduced by C. Murrey were used to verify S. Ertel's conclusion about a global increase in creative productivity during the prolonged minimum of solar activity in 1640-1710. It was found that these indices for mathematicians, philosophers, and scientists increase in the Maunder era by factor of 1.6 in comparison with intervals of the same length before and after the minimum. A similar effect was obtained for mathematicians and philosophers for five earlier equitype minima in total (an increase by a factor of 1.9). The regularity that is revealed is confirmed by the fact that the most important achievements of high-ranking mathematicians and philosophers during the whole time period (2300 years) considered in this study fall on epochs of reduced levels of solar activity. The rise in the probability of the generation of rational ideas during grand minima is reflected also in the fact that they precede the appearance of written language and farming. Ultra-low-frequency electromagnetic fields appear to serve as a physical agent stimulating the activity of the brain's left hemisphere during the epochs of minima.
The Nature of Grand Minima and Maxima from Fully Nonlinear Flux Transport Dynamos

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

Inceoglu, Fadil; Arlt, Rainer; Rempel, Matthias, E-mail: finceoglu@aip.de

We aim to investigate the nature and occurrence characteristics of grand solar minimum and maximum periods, which are observed in the solar proxy records such as {sup 10}Be and {sup 14}C, using a fully nonlinear Babcock–Leighton type flux transport dynamo including momentum and entropy equations. The differential rotation and meridional circulation are generated from the effect of turbulent Reynolds stress and are subjected to back-reaction from the magnetic field. To generate grand minimum- and maximum-like periods in our simulations, we used random fluctuations in the angular momentum transport process, namely the Λ-mechanism, and in the Babcock–Leighton mechanism. To characterize themore » nature and occurrences of the identified grand minima and maxima in our simulations, we used the waiting time distribution analyses, which reflect whether the underlying distribution arises from a random or a memory-bearing process. The results show that, in the majority of the cases, the distributions of grand minima and maxima reveal that the nature of these events originates from memoryless processes. We also found that in our simulations the meridional circulation speed tends to be smaller during grand maximum, while it is faster during grand minimum periods. The radial differential rotation tends to be larger during grand maxima, while it is smaller during grand minima. The latitudinal differential rotation, on the other hand, is found to be larger during grand minima.« less
Rivaling the World's Smallest Reptiles: Discovery of Miniaturized and Microendemic New Species of Leaf Chameleons (Brookesia) from Northern Madagascar

PubMed Central

Glaw, Frank; Köhler, Jörn; Townsend, Ted M.; Vences, Miguel

2012-01-01

Background One clade of Malagasy leaf chameleons, the Brookesia minima group, is known to contain species that rank among the smallest amniotes in the world. We report on a previously unrecognized radiation of these miniaturized lizards comprising four new species described herein. Methodology/Principal Findings The newly discovered species appear to be restricted to single, mostly karstic, localities in extreme northern Madagascar: Brookesia confidens sp. n. from Ankarana, B. desperata sp. n. from Forêt d'Ambre, B. micra sp. n. from the islet Nosy Hara, and B. tristis sp. n. from Montagne des Français. Molecular phylogenetic analyses based on one mitochondrial and two nuclear genes of all nominal species in the B. minima group congruently support that the four new species, together with B. tuberculata from Montagne d'Ambre in northern Madagascar, form a strongly supported clade. This suggests that these species have diversified in geographical proximity in this small area. All species of the B. minima group, including the four newly described ones, are characterized by very deep genetic divergences of 18–32% in the ND2 gene and >6% in the 16S rRNA gene. Despite superficial similarities among all species of this group, their status as separate evolutionary lineages is also supported by moderate to strong differences in external morphology, and by clear differences in hemipenis structure. Conclusion/Significance The newly discovered dwarf chameleon species represent striking cases of miniaturization and microendemism and suggest the possibility of a range size-body size relationship in Malagasy reptiles. The newly described Brookesia micra reaches a maximum snout-vent length in males of 16 mm, and its total length in both sexes is less than 30 mm, ranking it among the smallest amniote vertebrates in the world. With a distribution limited to a very small islet, this species may represent an extreme case of island dwarfism. PMID:22348069
Chemopreventive Agents from Physalis minima Function as Michael Reaction Acceptors

PubMed Central

Men, Ruizhi; Li, Ning; Ding, Chihong; Tang, Yingzhan; Xing, Yachao; Ding, Wanjing; Ma, Zhongjun

2016-01-01

Background: The fruits of some varieties of genus Physalis have been used as delicious fruits and functional food in the Northeast of China. Materials and Methods: To reveal the functional material basis, we performed bioactivity-guided phytochemical research and chemopreventive effect assay of the constituents from Physalis minima. Results: It was demonstrated that the ethyl acetate extract of P. minima L. (EEPM) had potential quinone reductase (QR) inducing activity with induction ratio (IR, QR induction activity) value of 1.47 ± 0.24, and glutathione binding property as potential Michael reaction acceptors (with an α, β-unsaturated ketone moiety). Furthermore, bioactivity-guided phytochemical research led eight compounds (1–8), which were elucidated as 3-isopropyl-5-acetoxycyclohexene-2-one-1 (1), isophysalin B (2), physalin G (3), physalin D (4), physalin I (5), physordinose B (6), stigmasterol-3-O-β-D-glucopyranoside (7) and 5α-6β-dihydroxyphysalin R (8) on the basis of nuclear magnetic resonance spectroscopy analyses and HRESIMS. Then, isophysalin B (2) and physordinose B (6) showed significant QR inducing activity with IR value of 2.80 ± 0.19 and 2.38 ± 0.46, respectively. SUMMARY An ultra-performance liquid chromatographic method with glutathione as the substrate was used to detect the Michael reaction acceptors in extracts of Physalis minima (EPM)We investigated the chemical constituents of EPM guided by biological activity methodIsophysalin B (1) and physordinose B (6) showed strong quinone reductase inducing activity with induction ratio values of 2.80 ± 0.19 and 2.38 ± 0.46This study generated useful information for consumers and many encourage researchers to utilize edible fruits from Physalis as a source of phytochemicals Abbreviations used: EPM: Extracts of Physalis minima, EEPM: Ethyl acetate extract of Physalis minima L., GSH: Glutathione, MRAs: Michael reaction acceptors, QR: Quinone reductase. PMID:27279713
Period variations of Algol-type eclipsing binaries AD And, TWCas and IV Cas

NASA Astrophysics Data System (ADS)

Parimucha, Štefan; Gajdoš, Pavol; Kudak, Viktor; Fedurco, Miroslav; Vaňko, Martin

2018-04-01

We present new analyses of variations in O – C diagrams of three Algol-type eclipsing binary stars: AD And, TW Cas and IV Cas. We have used all published minima times (including visual and photographic) as well as newly determined ones from our and SuperWasp observations. We determined orbital parameters of 3rd bodies in the systems with statistically significant errors, using our code based on genetic algorithms and Markov chain Monte Carlo simulations. We confirmed the multiple nature of AD And and the triple-star model of TW Cas, and we proposed a quadruple-star model of IV Cas.
Instabilities in rapid solidification of multi-component alloys

NASA Astrophysics Data System (ADS)

Altieri, Anthony L.; Davis, Stephen H.

2017-10-01

Rapid solidification of multi-component liquids occurs in many modern applications such as additive manufacturing. In the present work the interface departures from equilibrium consist of the segregation coefficient and liquidus slope depending on front speed, the one-sided, frozen-temperature approximation, and the alloy behaving as the superposition of individual components. Linear-stability theory is applied, showing that the cellular and oscillatory instabilities of the binary case are modified. The addition of components tends to destabilize the interface while the addition of a single large-diffusivity material can entirely suppress the oscillatory mode. Multiple minima in the neutral curve for the cellular mode occur.
A Telescopic Binary Learning Machine for Training Neural Networks.

PubMed

Brunato, Mauro; Battiti, Roberto

2017-03-01

This paper proposes a new algorithm based on multiscale stochastic local search with binary representation for training neural networks [binary learning machine (BLM)]. We study the effects of neighborhood evaluation strategies, the effect of the number of bits per weight and that of the maximum weight range used for mapping binary strings to real values. Following this preliminary investigation, we propose a telescopic multiscale version of local search, where the number of bits is increased in an adaptive manner, leading to a faster search and to local minima of better quality. An analysis related to adapting the number of bits in a dynamic way is presented. The control on the number of bits, which happens in a natural manner in the proposed method, is effective to increase the generalization performance. The learning dynamics are discussed and validated on a highly nonlinear artificial problem and on real-world tasks in many application domains; BLM is finally applied to a problem requiring either feedforward or recurrent architectures for feedback control.

Saddle point localization of molecular wavefunctions.

PubMed

Mellau, Georg Ch; Kyuberis, Alexandra A; Polyansky, Oleg L; Zobov, Nikolai; Field, Robert W

2016-09-15

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1, v3, ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.
Adaptation, Growth, and Resilience in Biological Distribution Networks

NASA Astrophysics Data System (ADS)

Ronellenfitsch, Henrik; Katifori, Eleni

Highly optimized complex transport networks serve crucial functions in many man-made and natural systems such as power grids and plant or animal vasculature. Often, the relevant optimization functional is nonconvex and characterized by many local extrema. In general, finding the global, or nearly global optimum is difficult. In biological systems, it is believed that such an optimal state is slowly achieved through natural selection. However, general coarse grained models for flow networks with local positive feedback rules for the vessel conductivity typically get trapped in low efficiency, local minima. We show how the growth of the underlying tissue, coupled to the dynamical equations for network development, can drive the system to a dramatically improved optimal state. This general model provides a surprisingly simple explanation for the appearance of highly optimized transport networks in biology such as plant and animal vasculature. In addition, we show how the incorporation of spatially collective fluctuating sources yields a minimal model of realistic reticulation in distribution networks and thus resilience against damage.
Local efficiency in fluvial systems: Lessons from Icicle Bend

NASA Astrophysics Data System (ADS)

Jerin, Tasnuba; Phillips, Jonathan

2017-04-01

Development of fluvial systems is often described and modeled in terms of principles related to maxima, minima, or optima of various hydraulic or energy parameters that can generally be encompassed by a principle of efficiency selection (more efficient flow routes tend to be preferentially selected and enhanced). However, efficiency selection is highly localized, and the cumulative effects of these local events may or may not produce more efficient pathways at a broader scale. This is illustrated by the case of Icicle Bend on Shawnee Run, a limestone bedrock stream in central Kentucky. Field evidence indicates that a paleochannel was abandoned during downcutting of the stream, and the relocation was analyzed using a flow partitioning model. The bend represents abandonment of a steeper, straighter, more efficient channel at the reach scale in favor of a longer, currently less steep and less efficient flow path. This apparently occurred owing to capture of Shawnee Run flow by a subsurface karst flow path that was subsequently exhumed. The development of Icicle Bend illustrates the local nature of efficiency selection and the role of historical contingency in geomorphic evolution.
Distributed least-squares estimation of a remote chemical source via convex combination in wireless sensor networks.

PubMed

Cao, Meng-Li; Meng, Qing-Hao; Zeng, Ming; Sun, Biao; Li, Wei; Ding, Cheng-Jun

2014-06-27

This paper investigates the problem of locating a continuous chemical source using the concentration measurements provided by a wireless sensor network (WSN). Such a problem exists in various applications: eliminating explosives or drugs, detecting the leakage of noxious chemicals, etc. The limited power and bandwidth of WSNs have motivated collaborative in-network processing which is the focus of this paper. We propose a novel distributed least-squares estimation (DLSE) method to solve the chemical source localization (CSL) problem using a WSN. The DLSE method is realized by iteratively conducting convex combination of the locally estimated chemical source locations in a distributed manner. Performance assessments of our method are conducted using both simulations and real experiments. In the experiments, we propose a fitting method to identify both the release rate and the eddy diffusivity. The results show that the proposed DLSE method can overcome the negative interference of local minima and saddle points of the objective function, which would hinder the convergence of local search methods, especially in the case of locating a remote chemical source.
Four-Dimensional Golden Search

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

Fenimore, Edward E.

2015-02-25

The Golden search technique is a method to search a multiple-dimension space to find the minimum. It basically subdivides the possible ranges of parameters until it brackets, to within an arbitrarily small distance, the minimum. It has the advantages that (1) the function to be minimized can be non-linear, (2) it does not require derivatives of the function, (3) the convergence criterion does not depend on the magnitude of the function. Thus, if the function is a goodness of fit parameter such as chi-square, the convergence does not depend on the noise being correctly estimated or the function correctly followingmore » the chi-square statistic. And, (4) the convergence criterion does not depend on the shape of the function. Thus, long shallow surfaces can be searched without the problem of premature convergence. As with many methods, the Golden search technique can be confused by surfaces with multiple minima.« less
Structure and stability of M6N8 clusters (M = Si, Ge, Sn, Ti).

PubMed

Davydova, Elena I; Timoshkin, Alexey Y; Frenking, Gernot

2010-06-10

The structures and stabilities of the M(6)N(8) clusters (M = Si, Ge, Sn, Ti) have been theoretically studied at DFT and ab initio levels of theory. Two new isomers have been considered: cage-like molecules and propeller-like molecules. It is shown that only for M = Si are both isomers true minima on the potential energy surface. The thermodynamics of the dissociation process (1/6)M(6)N(8) --> (1/3)M(3)N(4) is discussed. For each M(3)N(4) molecule, four structures with different multiplicity are considered. The thermodynamic analysis shows that independently of the multiplicity of M(3)N(4) nitrides all M(6)N(8) clusters are stable in the gas phase in a wide temperature range and could be potential intermediates in chemical vapor deposition of the nitride materials.
Complex, non-monotonic dose-response curves with multiple maxima: Do we (ever) sample densely enough?

PubMed

Cvrčková, Fatima; Luštinec, Jiří; Žárský, Viktor

2015-01-01

We usually expect the dose-response curves of biological responses to quantifiable stimuli to be simple, either monotonic or exhibiting a single maximum or minimum. Deviations are often viewed as experimental noise. However, detailed measurements in plant primary tissue cultures (stem pith explants of kale and tobacco) exposed to varying doses of sucrose, cytokinins (BA or kinetin) or auxins (IAA or NAA) revealed that growth and several biochemical parameters exhibit multiple reproducible, statistically significant maxima over a wide range of exogenous substance concentrations. This results in complex, non-monotonic dose-response curves, reminiscent of previous reports of analogous observations in both metazoan and plant systems responding to diverse pharmacological treatments. These findings suggest the existence of a hitherto neglected class of biological phenomena resulting in dose-response curves exhibiting periodic patterns of maxima and minima, whose causes remain so far uncharacterized, partly due to insufficient sampling frequency used in many studies.
Antibiotic activity of Emerimicin IV isolated from Emericellopsis minima from Talcahuano Bay, Chile.

PubMed

Inostroza, Alejandro; Lara, Liliana; Paz, Cristian; Perez, Andrés; Galleguillos, Felipe; Hernandez, Victor; Becerra, José; González-Rocha, Gerardo; Silva, Mario

2018-06-01

Due to the increasing emergence of resistance of bacterial pathogens to current antibiotics, we have examined the marine fungi present in sea sediments obtained 200 m offshore to discover new antibacterial compounds active against multidrug-resistant bacteria. One strain, identified as Emericellopsis minima, was isolated from sediments of Talcahuano Bay (Chile). From the liquid culture of E. minima, we isolated Emerimicin IV, a unique fungal peptaibol that exhibited antibacterial activity. The structure of this compound was assigned by interpretation of 1 H NMR and HR-LCMS data. Emerimicin IV showed bacteriostatic activity against clinical isolates of methicillin-resistant Staphylococcus aureus and vancomycin-resistant Enterococcus faecalis with MIC values ranging between 100 and 12.5 μg/mL.
Systems and methods for separating particles utilizing engineered acoustic contrast capture particles

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

Kaduchak, Gregory; Ward, Michael D.

An apparatus for separating particles from a medium includes a capillary defining a flow path therein that is in fluid communication with a medium source. The medium source includes engineered acoustic contrast capture particle having a predetermined acoustic contrast. The apparatus includes a vibration generator that is operable to produce at least one acoustic field within the flow path. The acoustic field produces a force potential minima for positive acoustic contrast particles and a force potential minima for negative acoustic contrast particles in the flow path and drives the engineered acoustic contrast capture particles to either the force potential minimamore » for positive acoustic contrast particles or the force potential minima for negative acoustic contrast particles.« less
Apparatus for separating particles utilizing engineered acoustic contrast capture particles

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

Kaduchak, Gregory; Ward, Michael D

An apparatus for separating particles from a medium includes a capillary defining a flow path therein that is in fluid communication with a medium source. The medium source includes engineered acoustic contrast capture particle having a predetermined acoustic contrast. The apparatus includes a vibration generator that is operable to produce at least one acoustic field within the flow path. The acoustic field produces a force potential minima for positive acoustic contrast particles and a force potential minima for negative acoustic contrast particles in the flow path and drives the engineered acoustic contrast capture particles to either the force potential minimamore » for positive acoustic contrast particles or the force potential minima for negative acoustic contrast particles.« less
Long range stress correlations in the inherent structures of liquids at rest

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

Chowdhury, Sadrul; Abraham, Sneha; Hudson, Toby

2016-03-28

Simulation studies of the atomic shear stress in the local potential energy minima (inherent structures) are reported for binary liquid mixtures in 2D and 3D. These inherent structure stresses are fundamental to slow stress relaxation and high viscosity in supercooled liquids. We find that the atomic shear stress in the inherent structures (IS’s) of both liquids at rest exhibits slowly decaying anisotropic correlations. We show that the stress correlations contribute significantly to the variance of the total shear stress of the IS configurations and consider the origins of the anisotropy and spatial extent of the stress correlations.
Anharmonicity and self-similarity of the free energy landscape of protein G.

PubMed

Pontiggia, F; Colombo, G; Micheletti, C; Orland, H

2007-01-26

The near-native free-energy landscape of protein G is investigated through 0.4-micros-long atomistic molecular dynamics simulations in an explicit solvent. A theoretical and computational framework is used to assess the time dependence of salient thermodynamical features. While the quasiharmonic character of the free energy is found to degrade in a few ns, the slow modes display a very mild dependence on the trajectory duration. This property originates from a striking self-similarity of the free-energy landscape embodied by the consistency of the principal directions of the local minima, where the system dwells for several ns, and of the virtual jumps connecting them.
WKB approximation and tunneling in theories with noncanonical kinetic terms

NASA Astrophysics Data System (ADS)

González, Mariana Carrillo; Masoumi, Ali; Solomon, Adam R.; Trodden, Mark

2017-09-01

Tunneling is a fascinating aspect of quantum mechanics that renders the local minima of a potential meta-stable, with important consequences for particle physics, for the early hot stage of the universe, and more speculatively, for the behavior of the putative multiverse. While this phenomenon has been studied extensively for systems which have canonical kinetic terms, many theories of fundamental physics contain fields with noncanonical kinetic structures. It is therefore desirable to have a detailed framework for calculating tunneling rates and initial states after tunneling for these theories. In this work we present such a rigorous formulation and illustrate its use by applying it to a number of examples.
Free energy landscapes of small peptides in an implicit solvent model determined by force-biased multicanonical molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Watanabe, Yukihisa S.; Kim, Jae Gil; Fukunishi, Yoshifumi; Nakamura, Haruki

2004-12-01

In order to investigate whether the implicit solvent (GB/SA) model could reproduce the free energy landscapes of peptides, the potential of mean forces (PMFs) of eight tripeptides was examined and compared with the PMFs of the explicit water model. The force-biased multicanonical molecular dynamics method was used for the enhanced conformational sampling. Consequently, the GB/SA model reproduced almost all the global and local minima in the PMFs observed with the explicit water model. However, the GB/SA model overestimated frequencies of the structures that are stabilized by intra-peptide hydrogen bonds.
Bursty, Broadband Electromagnetic Waves Associated with Thin Current Layers and Turbulent Magnetosheath Reconnection

NASA Technical Reports Server (NTRS)

Adrian, M. L.; Wendel, D. E.

2011-01-01

We investigate observations of intense bursts of electromagnetic wave energy in association with the thin current layers of turbulent magnetosheath reconnection. These observed emissions form two distinct types: (i) broadband emissions that extend continuously to lOs of Hertz; and (ii) structured bursts of emitted energy that occur above 80-Hz, often displaying features reminiscent of absorption bands and are observed at local minima in the magnetic field. We present detailed analyses of these intense bursts of electromagnetic energy and quantify their proximity to X- and O-nulls, as well as their correlation to the amount of magnetic energy converted by the process of magnetic reconnection.
Weak variations of Lipschitz graphs and stability of phase boundaries

NASA Astrophysics Data System (ADS)

Grabovsky, Yury; Kucher, Vladislav A.; Truskinovsky, Lev

2011-03-01

In the case of Lipschitz extremals of vectorial variational problems, an important class of strong variations originates from smooth deformations of the corresponding non-smooth graphs. These seemingly singular variations, which can be viewed as combinations of weak inner and outer variations, produce directions of differentiability of the functional and lead to singularity-centered necessary conditions on strong local minima: an equality, arising from stationarity, and an inequality, implying configurational stability of the singularity set. To illustrate the underlying coupling between inner and outer variations, we study in detail the case of smooth surfaces of gradient discontinuity representing, for instance, martensitic phase boundaries in non-linear elasticity.
Noniterative estimation of a nonlinear parameter

NASA Technical Reports Server (NTRS)

Bergstroem, A.

1973-01-01

An algorithm is described which solves the parameters X = (x1,x2,...,xm) and p in an approximation problem Ax nearly equal to y(p), where the parameter p occurs nonlinearly in y. Instead of linearization methods, which require an approximate value of p to be supplied as a priori information, and which may lead to the finding of local minima, the proposed algorithm finds the global minimum by permitting the use of series expansions of arbitrary order, exploiting an a priori knowledge that the addition of a particular function, corresponding to a new column in A, will not improve the goodness of the approximation.
Medial-based deformable models in nonconvex shape-spaces for medical image segmentation.

PubMed

McIntosh, Chris; Hamarneh, Ghassan

2012-01-01

We explore the application of genetic algorithms (GA) to deformable models through the proposition of a novel method for medical image segmentation that combines GA with nonconvex, localized, medial-based shape statistics. We replace the more typical gradient descent optimizer used in deformable models with GA, and the convex, implicit, global shape statistics with nonconvex, explicit, localized ones. Specifically, we propose GA to reduce typical deformable model weaknesses pertaining to model initialization, pose estimation and local minima, through the simultaneous evolution of a large number of models. Furthermore, we constrain the evolution, and thus reduce the size of the search-space, by using statistically-based deformable models whose deformations are intuitive (stretch, bulge, bend) and are driven in terms of localized principal modes of variation, instead of modes of variation across the entire shape that often fail to capture localized shape changes. Although GA are not guaranteed to achieve the global optima, our method compares favorably to the prevalent optimization techniques, convex/nonconvex gradient-based optimizers and to globally optimal graph-theoretic combinatorial optimization techniques, when applied to the task of corpus callosum segmentation in 50 mid-sagittal brain magnetic resonance images.
Feasibility of Equivalent Dipole Models for Electroencephalogram-Based Brain Computer Interfaces.

PubMed

Schimpf, Paul H

2017-09-15

This article examines the localization errors of equivalent dipolar sources inverted from the surface electroencephalogram in order to determine the feasibility of using their location as classification parameters for non-invasive brain computer interfaces. Inverse localization errors are examined for two head models: a model represented by four concentric spheres and a realistic model based on medical imagery. It is shown that the spherical model results in localization ambiguity such that a number of dipolar sources, with different azimuths and varying orientations, provide a near match to the electroencephalogram of the best equivalent source. No such ambiguity exists for the elevation of inverted sources, indicating that for spherical head models, only the elevation of inverted sources (and not the azimuth) can be expected to provide meaningful classification parameters for brain-computer interfaces. In a realistic head model, all three parameters of the inverted source location are found to be reliable, providing a more robust set of parameters. In both cases, the residual error hypersurfaces demonstrate local minima, indicating that a search for the best-matching sources should be global. Source localization error vs. signal-to-noise ratio is also demonstrated for both head models.
Toroidal high-spin isomers in the nucleus 304120

NASA Astrophysics Data System (ADS)

Staszczak, A.; Wong, Cheuk-Yin; Kosior, A.

2017-05-01

Background: Strongly deformed oblate superheavy nuclei form an intriguing region where the toroidal nuclear structures may bifurcate from the oblate spheroidal shape. The bifurcation may be facilitated when the nucleus is endowed with a large angular moment about the symmetry axis with I =Iz . The toroidal high-K isomeric states at their local energy minima can be theoretically predicted using the cranked self-consistent Skyrme-Hartree-Fock method. Purpose: We use the cranked Skyrme-Hartree-Fock method to predict the properties of the toroidal high-spin isomers in the superheavy nucleus 120304184. Method: Our method consists of three steps: First, we use the deformation-constrained Skyrme-Hartree-Fock-Bogoliubov approach to search for the nuclear density distributions with toroidal shapes. Next, using these toroidal distributions as starting configurations, we apply an additional cranking constraint of a large angular momentum I =Iz about the symmetry z axis and search for the energy minima of the system as a function of the deformation. In the last step, if a local energy minimum with I =Iz is found, we perform at this point the cranked symmetry- and deformation-unconstrained Skyrme-Hartree-Fock calculations to locate a stable toroidal high-spin isomeric state in free convergence. Results: We have theoretically located two toroidal high-spin isomeric states of 120304184 with an angular momentum I =Iz=81 ℏ (proton 2p-2h, neutron 4p-4h excitation) and I =Iz=208 ℏ (proton 5p-5h, neutron 8p-8h) at the quadrupole moment deformations Q20=-297.7 b and Q20=-300.8 b with energies 79.2 and 101.6 MeV above the spherical ground state, respectively. The nuclear density distributions of the toroidal high-spin isomers 120304184(Iz=81 ℏ and 208 ℏ ) have the maximum density close to the nuclear matter density, 0.16 fm-3, and a torus major to minor radius aspect ratio R /d =3.25 . Conclusions: We demonstrate that aligned angular momenta of Iz=81 ℏ and 208 ℏ arising from multiparticle-multihole excitations in the toroidal system of 120304184 can lead to high-spin isomeric states, even though the toroidal shape of 120304184 without spin is unstable. Toroidal energy minima without spin may be possible for superheavy nuclei with higher atomic numbers, Z ≳122 , as reported previously [7 A. Staszczak and C. Y. Wong, Acta Phys. Pol. B 40, 753 (2008)].

Toroidal high-spin isomers in the nucleus 120 304

DOE PAGES

Staszczak, A.; Wong, Cheuk-Yin; Kosior, A.

2017-05-22

Strongly deformed oblate superheavy nuclei form an intriguing region where the toroidal nuclear structures may bifurcate from the oblate spheroidal shape. The bifurcation may be facilitated when the nucleus is endowed with a large angular moment about the symmetry axis withmore » $$I=I_{z}$$. The toroidal high-$K$ isomeric states at their local energy minima can be theoretically predicted using the cranked self-consistent Skyrme-Hartree-Fock method. We use the cranked Skyrme-Hartree-Fock method to predict the properties of the toroidal high-spin isomers in the superheavy nucleus $$^{304}{120}_{184}$$. This method consists of three steps: first, we use the deformation-constrained Skyrme-Hartree-Fock-Bogoliubov approach to search for the nuclear density distributions with toroidal shapes. Next, using these toroidal distributions as starting configurations we apply an additional cranking constraint of a large angular momentum $$I=I_{z}$$ about the symmetry $z$-axis and search for the energy minima of the system as a function of the deformation. In the last step, if a local energy minimum with $$I=I_{z}$$ is found, we perform at this point the cranked symmetry- and deformation-unconstrained Skyrme-Hartree-Fock calculations to locate a stable toroidal high-spin isomeric state in free convergence. Furthemore, we have theoretically located two toroidal high-spin isomeric states of $$^{304}{120}_{184}$$ with an angular momentum $I$=$$I_z$$=81$$\\hbar$$ (proton 2p-2h, neutron 4p-4h excitation) and $I$=$$I_z$$=208$$\\hbar$$ (proton 5p-5h, neutron 8p-8h) at the quadrupole moment deformations $$Q_{20}=-297.7$$~b and $$Q_{20}=-300.8$$~b with energies 79.2 MeV and 101.6 MeV above the spherical ground state, respectively. The nuclear density distributions of the toroidal high-spin isomers $$^{304}{120}_{184}(I_z$$=81$$\\hbar$$ and 208$$\\hbar$$) have the maximum density close to the nuclear matter density, 0.16 fm$$^{-3}$$, and a torus major to minor radius aspect ratio $R/d=3.25$. Here, we demonstrate that aligned angular momenta of $$I_z$$=81$$\\hbar$$ and 208$$\\hbar$$ arising from multi-particle-multi-hole excitations in the toroidal system of $$^{304}{120}_{184}$$ can lead to high-spin isomeric states, even though the toroidal shape of $$^{304}120_{184}$$ without spin is unstable. Toroidal energy minima without spin may be possible for superheavy nuclei with higher atomic numbers, $$Z\\gtrsim$$122, as reported previously [A. Staszczak and C. Y. Wong,Acta Phys. Pol. B 40 , 753 (2008)].« less
A fucoidan fraction purified from Chnoospora minima; a potential inhibitor of LPS-induced inflammatory responses.

PubMed

Fernando, I P Shanura; Sanjeewa, K K Asanka; Samarakoon, Kalpa W; Lee, Won Woo; Kim, Hyun-Soo; Kang, Nalae; Ranasinghe, P; Lee, Hyi-Seung; Jeon, You-Jin

2017-11-01

Fucoidans are an interesting group of bioactive sulfated polysaccharides abundant in brown seaweeds. The current study highlights the enrichment and extraction of fucoidan from Chnoospora minima by means of enzyme-assistant extraction using Celluclast and evaluation of its anti-inflammatory potential through in vitro and in vivo studies. The purified C. minima fucoidan (F2,4) inhibited the nitrous oxide (NO) production (IC 50 =27.82±0.88μg/ml) and expression of PGE 2 through the subsequent downregulation of iNOS and COX-2 expression in lipopolysaccharide (LPS) stimulated RAW 264.7 macrophages. F2,4 downregulated TNF-α, IL1-β, and IL-6 in RAW 264.7 macrophages in a dose-dependent manner and suppressed NO and ROS production in LPS stimulated zebrafish embryos while exerting a protective effect against the cell damage caused by LPS. Polysaccharide structural characterization was performed using FTIR, HPAE-PAD analysis of the monosaccharide content and NMR spectroscopy. Current findings confirm the potential anti-inflammatory activity of fucoidan purified from C. minima and elaborate its potential application as a functional ingredient in consumer products. Copyright © 2017 Elsevier B.V. All rights reserved.
Weiss oscillations and particle-hole symmetry at the half-filled Landau level

NASA Astrophysics Data System (ADS)

Cheung, Alfred K. C.; Raghu, S.; Mulligan, Michael

2017-06-01

Particle-hole symmetry in the lowest Landau level of the two-dimensional electron gas requires the electrical Hall conductivity to equal ±e2/2 h at half filling. We study the consequences of weakly broken particle-hole symmetry for magnetoresistance oscillations about half filling in the presence of an applied periodic one-dimensional electrostatic potential using the Dirac composite fermion theory proposed by Son [Son, Phys. Rev. X 5, 031027 (2015), 10.1103/PhysRevX.5.031027]. At fixed electron density, the oscillation minima are asymmetrically biased towards higher magnetic fields, while at fixed magnetic field the oscillations occur symmetrically as the electron density is varied about half filling. We find an approximate "sum rule" obeyed for all pairs of oscillation minima that can be tested in experiment. The locations of the magnetoresistance oscillation minima for the composite fermion theory of Halperin, Lee, and Read (HLR) and its particle-hole conjugate agree exactly. Within the current experimental resolution, the locations of the oscillation minima produced by the Dirac composite fermion coincide with those of HLR. These results may indicate that all three composite fermion theories describe the same long-wavelength physics.
Weiss oscillations and particle-hole symmetry at the half-filled Landau level

DOE PAGES

Cheung, Alfred K. C.; Raghu, S.; Mulligan, Michael

2017-06-15

Particle-hole symmetry in the lowest Landau level of the two-dimensional electron gas requires the electrical Hall conductivity to equal ± e 2/2h at half filling. Here, we study the consequences of weakly broken particle-hole symmetry for magnetoresistance oscillations about half filling in the presence of an applied periodic one-dimensional electrostatic potential using the Dirac composite fermion theory proposed by Son [Son, Phys. Rev. X 5, 031027 (2015)]. At fixed electron density, the oscillation minima are asymmetrically biased towards higher magnetic fields, while at fixed magnetic field the oscillations occur symmetrically as the electron density is varied about half filling. Wemore » find an approximate “sum rule” obeyed for all pairs of oscillation minima that can be tested in experiment. The locations of the magnetoresistance oscillation minima for the composite fermion theory of Halperin, Lee, and Read (HLR) and its particle-hole conjugate agree exactly. Within the current experimental resolution, the locations of the oscillation minima produced by the Dirac composite fermion coincide with those of HLR. These results may indicate that all three composite fermion theories describe the same long-wavelength physics.« less
Geomagnetic detection of the sectorial solar magnetic field and the historical peculiarity of minimum 23-24

USGS Publications Warehouse

Love, Jeffrey J.; Rigler, J.

2012-01-01

[1] Analysis is made of the geomagnetic-activityaaindex covering solar cycle 11 to the beginning of 24, 1868–2011. Autocorrelation shows 27.0-d recurrent geomagnetic activity that is well-known to be prominent during solar-cycle minima; some minima also exhibit a smaller amount of 13.5-d recurrence. Previous work has shown that the recent solar minimum 23–24 exhibited 9.0 and 6.7-d recurrence in geomagnetic and heliospheric data, but those recurrence intervals were not prominently present during the preceding minima 21–22 and 22–23. Using annual-averages and solar-cycle averages of autocorrelations of the historicalaadata, we put these observations into a long-term perspective: none of the 12 minima preceding 23–24 exhibited prominent 9.0 and 6.7-d geomagnetic activity recurrence. We show that the detection of these recurrence intervals can be traced to an unusual combination of sectorial spherical-harmonic structure in the solar magnetic field and anomalously low sunspot number. We speculate that 9.0 and 6.7-d recurrence is related to transient large-scale, low-latitude organization of the solar dynamo, such as seen in some numerical simulations.
Weiss oscillations and particle-hole symmetry at the half-filled Landau level

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

Cheung, Alfred K. C.; Raghu, S.; Mulligan, Michael

Particle-hole symmetry in the lowest Landau level of the two-dimensional electron gas requires the electrical Hall conductivity to equal ± e 2/2h at half filling. Here, we study the consequences of weakly broken particle-hole symmetry for magnetoresistance oscillations about half filling in the presence of an applied periodic one-dimensional electrostatic potential using the Dirac composite fermion theory proposed by Son [Son, Phys. Rev. X 5, 031027 (2015)]. At fixed electron density, the oscillation minima are asymmetrically biased towards higher magnetic fields, while at fixed magnetic field the oscillations occur symmetrically as the electron density is varied about half filling. Wemore » find an approximate “sum rule” obeyed for all pairs of oscillation minima that can be tested in experiment. The locations of the magnetoresistance oscillation minima for the composite fermion theory of Halperin, Lee, and Read (HLR) and its particle-hole conjugate agree exactly. Within the current experimental resolution, the locations of the oscillation minima produced by the Dirac composite fermion coincide with those of HLR. These results may indicate that all three composite fermion theories describe the same long-wavelength physics.« less
Urban Policies and Earthquake Risk Mitigation

NASA Astrophysics Data System (ADS)

Sarlo, Antonella

2008-07-01

The paper aims at proposing some considerations about some recent experiences of research carried out on the theme of earthquake risk mitigation and combining policies and actions of mitigation with urban development strategies. The objective was to go beyond the classical methodological approach aiming at defining a "technical" evaluation of the earthquake risk through a procedure which can correlate the three "components" of danger, exposure and vulnerability. These researches experiment, in terms of methodology and application, with a new category of interpretation and strategy: the so-called Struttura Urbana Minima (Minimum urban structure). Actually, the introduction of the Struttura Urbana Minima establishes a different approach towards the theme of safety in the field of earthquake risk, since it leads to a wider viewpoint, combining the building aspect of the issue with the purely urban one, involving not only town planning, but also social and managerial implications. In this sense the constituent logic of these researches is strengthened by two fundamental issues: - The social awareness of earthquake; - The inclusion of mitigation policies in the ordinary strategies for town and territory management. Three main aspects of the first point, that is of the "social awareness of earthquake", characterize this issue and demand to be considered within a prevention policy: - The central role of the risk as a social production, - The central role of the local community consent, - The central role of the local community capability to plan Therefore, consent, considered not only as acceptance, but above all as participation in the elaboration and implementation of choices, plays a crucial role in the wider issue of prevention policies. As far as the second point is concerned, the inclusion of preventive mitigation policies in ordinary strategies for the town and territory management demands the identification of criteria of choice and priorities of intervention and, as a consequence, the opportunity to promote an approach to the theme of mitigation policies realized through strategic principles and systemic logics able to shift the problem from the building to the town. The critical aspects of this theme are tied to three main issues: - The sharing of the way of interpreting town planning, - The integration of multiple objectives in one intervention tool, - The measures which can be adopted for an effective prevention policy. The above-mentioned elements have inspired these researches experimented on Calabrian towns. In particular, in this paper the experience carried out on Reggio Calabria is proposed. Its cultural roots derive from the principles and criteria experimented in small Calabrian towns, but it modifies them according to the complexity of the urban settlement, introducing also some experimental concepts and methodological approaches.
The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the Stephen, Gatterman and Houben-Hoesch reactions

NASA Astrophysics Data System (ADS)

Alagona, Giuliano; Tomasi, Jacopo

The mechanism of addition of HCl to the triple bond of RCN (R=H, CH,) is studied by means of ab initio SCF and CI calculations. Geometries and energies of minima (initial H-bonded complexes, products) and saddle points (transition state) are completed by a determination of the intrinsic reaction coordinate and of a relatively large portion of the energy hypersurface. The evolution of the electronic structure along the reaction coordinate is interpreted using localized orbitals. Particular attention is paid to the effect of chemical substitution, for which a new test, based on the electrostatic forces acting on nuclei along the reaction coordinate, has been employed. CI calculations performed over canonical and localized orbitals are compared to determine whether the latter formulation is more convenient for non-equilibrium geometries.
Three-dimensional morphologies of inclined equiaxed dendrites growing under forced convection by phase-field-lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Sakane, Shinji; Takaki, Tomohiro; Ohno, Munekazu; Shibuta, Yasushi; Shimokawabe, Takashi; Aoki, Takayuki

2018-02-01

Three-dimensional growth morphologies of equiaxed dendrites growing under forced convection, with their preferred growth direction inclined from the flow direction, were investigated by performing large-scale phase-field lattice Boltzmann simulations on a graphical-processing-unit supercomputer. The tip velocities of the dendrite arms with their preferred growth directions inclined toward the upstream and downstream directions increased and decreased, respectively, as a result of forced convection. In addition, the tip velocities decreased monotonically as the angle between the preferred growth direction and the upstream direction increased. Here, the degree of acceleration of the upstream tips was larger than the degree of deceleration of the downstream tips. The angles between the actual tip growth directions and the preferred growth direction of the dendrite arms exhibited a characteristic change with two local maxima and two local minima.
Individual electron and hole localization in submonolayer InN quantum sheets embedded in GaN

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

Feix, F., E-mail: feix@pdi-berlin.de; Flissikowski, T.; Chèze, C.

2016-07-25

We investigate sub-monolayer InN quantum sheets embedded in GaN(0001) by temperature-dependent photoluminescence spectroscopy under both continuous-wave and pulsed excitation. Both the peak energy and the linewidth of the emission band associated with the quantum sheets exhibit an anomalous dependence on temperature indicative of carrier localization. Photoluminescence transients reveal a power law decay at low temperatures reflecting that the recombining electrons and holes occupy spatially separate, individual potential minima reminiscent of conventional (In,Ga)N(0001) quantum wells exhibiting the characteristic disorder of a random alloy. At elevated temperatures, carrier delocalization sets in and is accompanied by a thermally activated quenching of the emission.more » We ascribe the strong nonradiative recombination to extended states in the GaN barriers and confirm our assumption by a simple rate-equation model.« less
Going beyond the second virial coefficient in the hadron resonance gas model

NASA Astrophysics Data System (ADS)

Bugaev, K. A.; Sagun, V. V.; Ivanytskyi, A. I.; Yakimenko, I. P.; Nikonov, E. G.; Taranenko, A. V.; Zinovjev, G. M.

2018-02-01

We develop a novel formulation of the hadron resonance gas model which, besides a hard-core repulsion, explicitly accounts for the surface tension induced by the interaction between the particles. Such an equation of state allows us to go beyond the Van der Waals approximation for any number of different hard-core radii. A comparison with the Carnahan-Starling equation of state shows that the new model is valid for packing fractions 0.2-0.22, while the usual Van der Waals model is inapplicable at packing fractions above 0.1-0.11. Moreover, it is shown that the equation of state with induced surface tension is softer than the one of hard spheres and remains causal at higher particle densities. The great advantage of our model is that there are only two equations to be solved and neither their number nor their form depend on the values of the hard-core radii used for different hadronic resonances. Such an advantage leads to a significant mathematical simplification compared to other versions of truly multi-component hadron resonance gas models. Using this equation of state we obtain a high-quality fit of the ALICE hadron multiplicities measured at the center-of-mass energy 2.76 TeV per nucleon and we find that the dependence of χ2 / ndf on the temperature has a single global minimum in the traditional hadron resonance gas model with the multi-component hard-core repulsion. Also we find two local minima of χ2 / ndf in the model in which the proper volume of each hadron is proportional to its mass. However, it is shown that in the latter model a second local minimum located at higher temperatures always appears far above the limit of its applicability.
B.R.N.O. Contributions #40 Times of minima

NASA Astrophysics Data System (ADS)

Juryšek, J.; Hoňková, K.; Šmelcer, L.; Mašek, M.; Lehký, M.; Bílek, F.; Mazanec, J.; Hanžl, D.; Magris, M.; Nosál, P.; Bragagnolo, U.; Medulka, T.; Vraš&tacute; ák, M.; Urbaník, M.; Auer, R. F.; Sergey, I.; Jacobsen, J.; Alessandroni, M. R.; Andreatta, C.; Antonio, Ch. F.; Artola, R.; Audejean, M.; Balanzino, L.; Banfi, M.; Bazán, R. S.; Borgonovo, M.; Cagaš, P.; Čaloud, J.; Campos, F.; Čapková, H.; Černíková, V.; Červinka, L.; Chiavassa, A.; Dřevěný, R.; Durantini, L. H.; Ferraro, M. E.; Ferrero, G.; Girardini, C.; Gudmundsson, S.; Guzzo, P.; Guevara, N.; Hladík, B.; Horník, M.; Jakš, S.; Janoštiak, L.; Jelínek, M.; Kalášek, J.; Kalmbach, R.; Kubica, T.; Kučáková, H.; Liška, J.; Lomoz, F.; López, O. Ch.; Lovato, B. M.; Morero, S.; Mrllák, R.; Mrňák, P.; Persha, G.; Pignata, R.; Pintr, P.; Popov, A.; Portillo, L. F. T.; Quiñones, C.; Rodriguez, E.; Ruocco, N.; Scaggiante, F.; Scavuzzo, A.; Šebela, P.; Šimkovič, S.; Školník, V.; Skubák, P.; Smolka, M.; Špecián, M.; Šuchaň, J.; Tornatore, M.; Trnka, J.; Tylšar, M.; Walter, F.; Zardin, D.; Zejda, M.; Zíbar, M.; Ziková, A.

2017-03-01

This paper presents 3394 times of minima for 1096 objects acquired by 82 members and cooperating observers of the Variable Star and Exoplanet Section of the Czech Astronomical Society (B.R.N.O. Observing project). Observations were carried out between October 2014 and November 2016. Some newly discovered stars by the observers of project B.R.N.O. are included in the list.
Conjugate gradient determination of optimal plane changes for a class of three-impulse transfers between noncoplanar circular orbits

NASA Technical Reports Server (NTRS)

Burrows, R. R.

1972-01-01

A particular type of three-impulse transfer between two circular orbits is analyzed. The possibility of three plane changes is recognized, and the problem is to optimally distribute these plane changes to minimize the sum of the individual impulses. Numerical difficulties and their solution are discussed. Numerical results obtained from a conjugate gradient technique are presented for both the case where the individual plane changes are unconstrained and for the case where they are constrained. Possibly not unexpectedly, multiple minima are found. The techniques presented could be extended to the finite burn case, but primarily the contents are addressed to preliminary mission design and vehicle sizing.
Parameter identification in ODE models with oscillatory dynamics: a Fourier regularization approach

NASA Astrophysics Data System (ADS)

Chiara D'Autilia, Maria; Sgura, Ivonne; Bozzini, Benedetto

2017-12-01

In this paper we consider a parameter identification problem (PIP) for data oscillating in time, that can be described in terms of the dynamics of some ordinary differential equation (ODE) model, resulting in an optimization problem constrained by the ODEs. In problems with this type of data structure, simple application of the direct method of control theory (discretize-then-optimize) yields a least-squares cost function exhibiting multiple ‘low’ minima. Since in this situation any optimization algorithm is liable to fail in the approximation of a good solution, here we propose a Fourier regularization approach that is able to identify an iso-frequency manifold {{ S}} of codimension-one in the parameter space \
Assessing the statistical robustness of inter- and intra-basinal carbon isotope chemostratigraphic correlation

NASA Astrophysics Data System (ADS)

Hay, C.; Creveling, J. R.; Huybers, P. J.

2016-12-01

Excursions in the stable carbon isotopic composition of carbonate rocks (δ13Ccarb) can facilitate correlation of Precambrian and Phanerozoic sedimentary successions at a higher temporal resolution than radiometric and biostratigraphic frameworks typically afford. Within the bounds of litho- and biostratigraphic constraints, stratigraphers often correlate isotopic patterns between distant stratigraphic sections through visual alignment of local maxima and minima of isotopic values. The reproducibility of this method can prove challenging and, thus, evaluating the statistical robustness of intrabasinal composite carbon isotope curves, and global correlations to these reference curves, remains difficult. To assess the reproducibility of stratigraphic alignment of δ13Ccarb data, and correlations between carbon isotope excursions, we employ a numerical dynamic time warping methodology that stretches and squeezes the time axis of a record to obtain an optimal correlation (in a least-squares sense) between time-uncertain series of data. In particular, we assess various alignments between series of Early Cambrian δ13Ccarb data with respect to plausible matches. We first show that an alignment of these records obtained visually, and published previously, is broadly reproducible using dynamic time warping. Alternative alignments with similar goodness of fits are also obtainable, and their stratigraphic plausibility are discussed. This approach should be generalizable to an algorithm for the purposes of developing a library of plausible alignments between multiple time-uncertain stratigraphic records.
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations

NASA Astrophysics Data System (ADS)

Monroe, Jacob I.; Shirts, Michael R.

2014-04-01

Molecular containers such as cucurbit[7]uril (CB7) and the octa-acid (OA) host are ideal simplified model test systems for optimizing and analyzing methods for computing free energies of binding intended for use with biologically relevant protein-ligand complexes. To this end, we have performed initially blind free energy calculations to determine the free energies of binding for ligands of both the CB7 and OA hosts. A subset of the selected guest molecules were those included in the SAMPL4 prediction challenge. Using expanded ensemble simulations in the dimension of coupling host-guest intermolecular interactions, we are able to show that our estimates in most cases can be demonstrated to fully converge and that the errors in our estimates are due almost entirely to the assigned force field parameters and the choice of environmental conditions used to model experiment. We confirm the convergence through the use of alternative simulation methodologies and thermodynamic pathways, analyzing sampled conformations, and directly observing changes of the free energy with respect to simulation time. Our results demonstrate the benefits of enhanced sampling of multiple local free energy minima made possible by the use of expanded ensemble molecular dynamics and may indicate the presence of significant problems with current transferable force fields for organic molecules when used for calculating binding affinities, especially in non-protein chemistries.
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.

PubMed

Monroe, Jacob I; Shirts, Michael R

2014-04-01

Molecular containers such as cucurbit[7]uril (CB7) and the octa-acid (OA) host are ideal simplified model test systems for optimizing and analyzing methods for computing free energies of binding intended for use with biologically relevant protein-ligand complexes. To this end, we have performed initially blind free energy calculations to determine the free energies of binding for ligands of both the CB7 and OA hosts. A subset of the selected guest molecules were those included in the SAMPL4 prediction challenge. Using expanded ensemble simulations in the dimension of coupling host-guest intermolecular interactions, we are able to show that our estimates in most cases can be demonstrated to fully converge and that the errors in our estimates are due almost entirely to the assigned force field parameters and the choice of environmental conditions used to model experiment. We confirm the convergence through the use of alternative simulation methodologies and thermodynamic pathways, analyzing sampled conformations, and directly observing changes of the free energy with respect to simulation time. Our results demonstrate the benefits of enhanced sampling of multiple local free energy minima made possible by the use of expanded ensemble molecular dynamics and may indicate the presence of significant problems with current transferable force fields for organic molecules when used for calculating binding affinities, especially in non-protein chemistries.
Determination of elastic moduli from measured acoustic velocities.

PubMed

Brown, J Michael

2018-06-01

Methods are evaluated in solution of the inverse problem associated with determination of elastic moduli for crystals of arbitrary symmetry from elastic wave velocities measured in many crystallographic directions. A package of MATLAB functions provides a robust and flexible environment for analysis of ultrasonic, Brillouin, or Impulsive Stimulated Light Scattering datasets. Three inverse algorithms are considered: the gradient-based methods of Levenberg-Marquardt and Backus-Gilbert, and a non-gradient-based (Nelder-Mead) simplex approach. Several data types are considered: body wave velocities alone, surface wave velocities plus a side constraint on X-ray-diffraction-based axes compressibilities, or joint body and surface wave velocities. The numerical algorithms are validated through comparisons with prior published results and through analysis of synthetic datasets. Although all approaches succeed in finding low-misfit solutions, the Levenberg-Marquardt method consistently demonstrates effectiveness and computational efficiency. However, linearized gradient-based methods, when applied to a strongly non-linear problem, may not adequately converge to the global minimum. The simplex method, while slower, is less susceptible to being trapped in local misfit minima. A "multi-start" strategy (initiate searches from more than one initial guess) provides better assurance that global minima have been located. Numerical estimates of parameter uncertainties based on Monte Carlo simulations are compared to formal uncertainties based on covariance calculations. Copyright © 2018 Elsevier B.V. All rights reserved.
Theoretical Studies of Interactions between O-Phosphorylated and Standard Amino-Acid Side-Chain Models in Water

PubMed Central

Wiśniewska, Marta; Sobolewski, Emil; Ołdziej, Stanisław; Liwo, Adam; Scheraga, Harold A.; Makowski, Mariusz

2015-01-01

Phosphorylation is a common post-translational modification of the amino-acid side chains (serine, tyrosine, and threonine) that contain hydroxyl groups. The transfer of the negatively charged phosphate group from an ATP molecule to such amino-acid side chains leads to changes in the local conformations of proteins and the pattern of interactions with other amino-acid side-chains. A convenient characteristic of the side chain–side chain interactions in the context of an aqueous environment is the potential of mean force (PMF) in water. A series of umbrella-sampling molecular dynamic (MD) simulations with the AMBER force field were carried out for pairs of O-phosphorylated serine (pSer), threonine (pThr), and tyrosine, (pTyr) with natural amino acids in a TIP3P water model as a solvent at 298 K. The weighted-histogram analysis method was used to calculate the four-dimensional potentials of mean force. The results demonstrate that the positions and depths of the contact minima and the positions and heights of the desolvation maxima, including their dependence on the relative orientation depend on the character of the interacting pairs. More distinct minima are observed for oppositely charged pairs such as, e.g., O-phosphorylated side-chains and positively charged ones, such as the side-chains of lysine and arginine. PMID:26100791
The role of Shabansky orbits in the generation of compression-related EMIC waves

NASA Astrophysics Data System (ADS)

McCollough, J. P.; Elkington, S. R.; Baker, D.

2009-12-01

Electromagnetic ion-cyclotron (EMIC) waves arise from temperature anisotropies in trapped warm plasma populations. In particular, EMIC waves at high L values near local noon are often found to be related to magnetospheric compression events. There are several possible mechanisms that can generate these temperature anisotropies: energizing processes, including adiabatic compression and shock-induced and radial transport; and non-energizing processes, such as drift shell splitting and the effects of off-equatorial minima on particle populations. In this work we investigate the role of off-equatorial minima in the generation of temperature anisotropies both at the magnetic equator and at higher latitudes. There are two kinds of behavior particles undergo in response: particles with high equatorial pitch angles (EPAs) are forced to execute so-called Shabanksy orbits and mirror at high latitudes without passing through the equator, and those with lower EPAs will pass through the equator with higher EPAs than before; as a result, perpendicular energies increase at the cost of parallel energies. By using a 3D particle tracing code in a tunable analytic compressed-dipole field, we parameterize the effects of Shabansky orbits on the anisotropy of the warm plasma. These results as well as evidence from simulations of a real event in which EMIC waves were observed (the compression event of 29 June 2007) are presented.

Einstein-Podolsky-Rosen-like separability indicators for two-mode Gaussian states

NASA Astrophysics Data System (ADS)

Marian, Paulina; Marian, Tudor A.

2018-02-01

We investigate the separability of the two-mode Gaussian states (TMGSs) by using the variances of a pair of Einstein-Podolsky-Rosen (EPR)-like observables. Our starting point is inspired by the general necessary condition of separability introduced by Duan et al (2000 Phys. Rev. Lett. 84 2722). We evaluate the minima of the normalized forms of both the product and sum of such variances, as well as that of a regularized sum. Making use of Simon’s separability criterion, which is based on the condition of positivity of the partial transpose (PPT) of the density matrix (Simon 2000 Phys. Rev. Lett. 84 2726), we prove that these minima are separability indicators in their own right. They appear to quantify the greatest amount of EPR-like correlations that can be created in a TMGS by means of local operations. Furthermore, we reconsider the EPR-like approach to the separability of TMGSs which was developed by Duan et al with no reference to the PPT condition. By optimizing the regularized form of their EPR-like uncertainty sum, we derive a separability indicator for any TMGS. We prove that the corresponding EPR-like condition of separability is manifestly equivalent to Simon’s PPT one. The consistency of these two distinct approaches (EPR-like and PPT) affords a better understanding of the examined separability problem, whose explicit solution found long ago by Simon covers all situations of interest.
Flow-duration-frequency behaviour of British rivers based on annual minima data

NASA Astrophysics Data System (ADS)

Zaidman, Maxine D.; Keller, Virginie; Young, Andrew R.; Cadman, Daniel

2003-06-01

A comparison of different probability distribution models for describing the flow-duration-frequency behaviour of annual minima flow events in British rivers is reported. Twenty-five catchments were included in the study, each having stable and natural flow records of at least 30 years in length. Time series of annual minima D-day average flows were derived for each record using durations ( D) of 1, 7, 30, 60, 90, and 365 days and used to construct low flow frequency curves. In each case the Gringorten plotting position formula was used to determine probabilities (of non-exceedance). Four distribution types—Generalised Extreme Value (GEV), Generalised Logistic (GL), Pearson Type-3 (PE3) and Generalised Pareto (GP)—were used to model the probability distribution function for each site. L-moments were used to parameterise individual models, whilst goodness-of-fit tests were used to assess their match to the sample data. The study showed that where short durations (i.e. 60 days or less) were considered, high storage catchments tended to be best represented by GL and GEV distribution models whilst low storage catchments were best described by PE3 or GEV models. However, these models produced reasonable results only within a limited range (e.g. models for high storage catchments did not produce sensible estimates of return periods where the prescribed flow was less than 10% of the mean flow). For annual minima series derived using long duration flow averages (e.g. more than 90 days), GP and GEV models were generally more applicable. The study suggests that longer duration minima do not conform to the same distribution types as short durations, and that catchment properties can influence the type of distribution selected.
Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances

NASA Astrophysics Data System (ADS)

Schaefer, Bastian; Goedecker, Stefan; Goedecker Group Team

Based on Lennard-Jones, Silicon, Sodium-Chloride and Gold clusters, it was found that uphill barrier energies of transition states between directly connected minima tend to increase with increasing structural differences of the two minima. Based on this insight it also turned out that post-processing minima hopping data at a negligible computational cost allows to obtain qualitative topological information on potential energy surfaces that can be stored in so called qualitative connectivity databases. These qualitative connectivity databases are used for generating fingerprint disconnectivity graphs that allow to obtain a first qualitative idea on thermodynamic and kinetic properties of a system of interest. This research was supported by the NCCR MARVEL, funded by the Swiss National Science Foundation. Computer time was provided by the Swiss National Supercomputing Centre (CSCS) under Project ID No. s499.
Increasing Slew Performance of Reaction Wheel Attitude Control Systems

DTIC Science & Technology

2013-09-01

vectors in any arbitrary direction creates the momentum envelope (Chapter IV). The shape of the reaction wheel momentum envelope is a polyhedron [15...performance. This procedural limitation further reduces the operable reaction wheel momentum space polyhedron to the largest inscribed sphere, which...respective plane. These minima are also the global minima, each marked in magenta. The four-wheel polyhedron is again shown in three orthogonal views in
Is There a CME Rate Floor? CME and Magnetic Flux Values for the Last Four Solar Cycle Minima

NASA Astrophysics Data System (ADS)

Webb, D. F.; Howard, R. A.; St. Cyr, O. C.; Vourlidas, A.

2017-12-01

The recent prolonged activity minimum has led to the question of whether there is a base level of the solar magnetic field evolution that yields a “floor” in activity levels and also in the solar wind magnetic field strength. Recently, a flux transport model coupled with magneto-frictional simulations has been used to simulate the continuous magnetic field evolution in the global solar corona for over 15 years, from 1996 to 2012. Flux rope eruptions in the simulations are estimated (Yeates), and the results are in remarkable agreement with the shape of the SOlar Heliospheric Observatory/Large Angle and Spectrometric Coronagraph Experiment coronal mass ejection (CME) rate distribution. The eruption rates at the two recent minima approximate the observed-corrected CME rates, supporting the idea of a base level of solar magnetic activity. In this paper, we address this issue by comparing annual averages of the CME occurrence rates during the last four solar cycle minima with several tracers of the global solar magnetic field. We conclude that CME activity never ceases during a cycle, but maintains a base level of 1 CME every 1.5 to ∼3 days during minima. We discuss the sources of these CMEs.
Analysis of B3LYP and MP2 conformational population distributions in trans-nicotine, acetylcholine, and ABT-594

NASA Astrophysics Data System (ADS)

Mora, M.; Castro, M. E.; Niño, A.; Melendez, F. J.; Muñoz-Caro, C.

This work presents an analysis of the equivalence of MP2 and DFT (B3LYP functional) conformational populations. As a test case, we select three cholinergic agents (trans-nicotine, acetylcholine, and the nicotinic analgesic ABT-594), where the minima on the conformational energy hypersurfaces expand a large range of energies (˜0-30 kJ mol-1). From energetic and structural data obtained in vacuo at the MP2 and B3LYP/cc-pVDZ levels, we build conformational partition functions, including the effect of the conformational kinetic energy and the rotovibrational coupling. Our results at a physiological temperature (37°C) show qualitative agreement in all cases. Quantitative agreement, however, is only found for trans-nicotine and ABT-594. In the first case, energy minima differ by <0.2 kJ mol-1. Therefore, the equivalence of structural results translates in the equivalence of the conformational distribution. For ABT-594, the minima are separated by as much as 8.0 kJ mol-1, and the conformational energy determines the conformational distribution. In this case, the slight relative variation of conformational energy, between B3LYP and MP2, does not affect the population, since the secondary minima are high in energy and very low in population.
Minima de L'intégrale D'action du Problème Newtoniende 4 Corps de Masses Égales Dans R3: Orbites `Hip-Hop'

NASA Astrophysics Data System (ADS)

Chenciner, Alain; Venturelli, Andrea

2000-09-01

We consider the problem of 4 bodies of equal masses in R 3 for the Newtonian r-1 potential. We address the question of the absolute minima of the action integral among (anti)symmetric loops of class H 1 whose period is fixed. It is the simplest case for which the results of [4] (corrected in [5]) do not apply: the minima cannot be the relative equilibria whose configuration is an absolute minimum of the potential among the configurations having a given moment of inertia with respect to their center of mass. This is because the regular tetrahedron cannot have a relative equilibrium motion in R 3 (see [2]). We show that the absolute minima of the action are not homographic motions. We also show that if we force the configuration to admit a certain type of symmetry of order 4, the absolute minimum is a collisionless orbit whose configuration ‘hesitates’ between the central configuration of the square and the one of the tetrahedron. We call these orbits ‘hip-hop’. A similar result holds in case of a symmetry of order 3 where the central configuration of the equilateral triangle with a body at the center of mass replaces the square.
Plasma phenomena observed in the MAP/WINE campaign

NASA Technical Reports Server (NTRS)

Friedrich, M.

1989-01-01

The wealth of plasma data gathered in the MAP/WINE campaign allows insight into the generation of electron densities on a large, and the nature of the ions on a small scale. The associated measurements of winds and charged particles help to understand the morphology of the midlatitude ionization which turns out to correlate poorly with geomagnetic activity, but at least slightly with the prevailing winds. A somewhat clearer connection seems to exist between stratospheric warmings and radio wave absorption minima. On the local scale the interpretation of the rocket measurements of positive ions was helped by simultaneous observations of temperatures and atomic oxygen. The relevance of the description winter anomaly for high latitude electron density profiles are examined.
Water-soluble Au13 clusters protected by binary thiolates: Structural accommodation and the use for chemosensing

NASA Astrophysics Data System (ADS)

Ding, Weihua; Huang, Chuanqi; Guan, Lingmei; Liu, Xianhu; Luo, Zhixun; Li, Weixue

2017-05-01

Here we report a successful synthesis of water-soluble 13-atoms gold clusters under the monolayer protection of binary thiolates, glutathione and penicillamine, under a molecular formula of Au13(SG)5(PA)7. This monolayer-protected cluster (MPC) finds decent stability and is demonstrated to possess an icosahedral geometry pertaining to structural accommodation in contrast to a planar bare Au13 of local minima energy. Natural bond orbital (NBO) analysis depicts the interaction patterns between gold and the ligands, enlightening to understand the origin of enhanced stability of the Au13 MPCs. Further, the water-soluble Au13 MPCs are found to be a decent candidate for chemosensing and bioimaging.
Hopf solitons on compact manifolds

NASA Astrophysics Data System (ADS)

Ward, R. S.

2018-02-01

Hopf solitons in the Skyrme-Faddeev system on R3 typically have a complicated structure, in particular when the Hopf number Q is large. By contrast, if we work on a compact 3-manifold M, and the energy functional consists only of the Skyrme term (the strong-coupling limit), then the picture simplifies. There is a topological lower bound E ≥ Q on the energy, and the local minima of E can look simple even for large Q. The aim here is to describe and investigate some of these solutions, when M is S3, T3, or S2 × S1. In addition, we review the more elementary baby-Skyrme system, with M being S2 or T2.
The effect of tidal forces on the minimum energy configurations of the full three-body problem

NASA Astrophysics Data System (ADS)

Levine, Edward

We investigate the evolution of minimum energy configurations for the Full Three Body Problem (3BP). A stable ternary asteroid system will gradually become unstable due to the Yarkovsky-O'Keefe-Radzievskii-Paddack (YORP) effect and an unpredictable trajectory will ensue. Through the interaction of tidal torques, energy in the system will dissipate in the form of heat until a stable minimum energy configuration is reached. We present a simulation that describes the dynamical evolution of three bodies under the mutual effects of gravity and tidal torques. Simulations show that bodies do not get stuck in local minima and transition to the predicted minimum energy configuration.
Fast globally optimal segmentation of cells in fluorescence microscopy images.

PubMed

Bergeest, Jan-Philip; Rohr, Karl

2011-01-01

Accurate and efficient segmentation of cells in fluorescence microscopy images is of central importance for the quantification of protein expression in high-throughput screening applications. We propose a new approach for segmenting cell nuclei which is based on active contours and convex energy functionals. Compared to previous work, our approach determines the global solution. Thus, the approach does not suffer from local minima and the segmentation result does not depend on the initialization. We also suggest a numeric approach for efficiently computing the solution. The performance of our approach has been evaluated using fluorescence microscopy images of different cell types. We have also performed a quantitative comparison with previous segmentation approaches.
Structures and Binding Energies of the Naphthalene Dimer in Its Ground and Excited States.

PubMed

Dubinets, N O; Safonov, A A; Bagaturyants, A A

2016-05-05

Possible structures of the naphthalene dimer corresponding to local energy minima in the ground and excited (excimer) electronic states are comprehensively investigated using DFT-D and TDDFT-D methods with a special accent on the excimer structures. The corresponding binding and electronic transition energies are calculated, and the nature of the electronic states in different structures is analyzed. Several parallel (stacked) and T-shaped structures were found in both the ground and excited (excimer) states in a rather narrow energy range. The T-shaped structure with the lowest energy in the excited state exhibits a marked charge transfer from the upright molecule to the base one.
Stochastic Formalism for Thermally Driven Distribution Frontier: A Nonempirical Approach to the Potential Escape Problem

NASA Astrophysics Data System (ADS)

Akashi, Ryosuke; Nagornov, Yuri S.

2018-06-01

We develop a non-empirical scheme to search for the minimum-energy escape paths from the minima of the potential surface to unknown saddle points nearby. A stochastic algorithm is constructed to move the walkers up the surface through the potential valleys. This method employs only the local gradient and diagonal part of the Hessian matrix of the potential. An application to a two-dimensional model potential is presented to demonstrate the successful finding of the paths to the saddle points. The present scheme could serve as a starting point toward first-principles simulation of rare events across the potential basins free from empirical collective variables.
Climate change, multiple stressors, and the decline of ectotherms.

PubMed

Rohr, Jason R; Palmer, Brent D

2013-08-01

Climate change is believed to be causing declines of ectothermic vertebrates, but there is little evidence that climatic conditions associated with declines have exceeded critical (i.e., acutely lethal) maxima or minima, and most relevant studies are correlative, anecdotal, or short-term (hours). We conducted an 11-week factorial experiment to examine the effects of temperature (22 °C or 27 °C), moisture (wet or dry), and atrazine (an herbicide; 0, 4, 40, 400 μg/L exposure as embryos and larvae) on the survival, growth, behavior, and foraging rates of postmetamorphic streamside salamanders (Ambystoma barbouri), a species of conservation concern. The tested climatic conditions were between the critical maxima and minima of streamside salamanders; thus, this experiment quantified the long-term effects of climate change within the noncritical range of this species. Despite a suite of behavioral adaptations to warm and dry conditions (e.g., burrowing, refuge use, huddling with conspecifics, and a reduction in activity), streamside salamanders exhibited significant loss of mass and significant mortality in all but the cool and moist conditions, which were closest to the climatic conditions in which they are most active in nature. A temperature of 27 °C represented a greater mortality risk than dry conditions; death occurred rapidly at this temperature and more gradually under cool and dry conditions. Foraging decreased under dry conditions, which suggests there were opportunity costs to water conservation. Exposure to the herbicide atrazine additively decreased water-conserving behaviors, foraging efficiency, mass, and time to death. Hence, the hypothesis that moderate climate change can cause population declines is even more plausible under scenarios with multiple stressors. These results suggest that climate change within the noncritical range of species and pollution may reduce individual performance by altering metabolic demands, hydration, and foraging effort and may facilitate population declines of amphibians and perhaps other ectothermic vertebrates. © 2013 Society for Conservation Biology.
Topographic effects on infrasound propagation.

PubMed

McKenna, Mihan H; Gibson, Robert G; Walker, Bob E; McKenna, Jason; Winslow, Nathan W; Kofford, Aaron S

2012-01-01

Infrasound data were collected using portable arrays in a region of variable terrain elevation to quantify the effects of topography on observed signal amplitude and waveform features at distances less than 25 km from partially contained explosive sources during the Frozen Rock Experiment (FRE) in 2006. Observed infrasound signals varied in amplitude and waveform complexity, indicating propagation effects that are due in part to repeated local maxima and minima in the topography on the scale of the dominant wavelengths of the observed data. Numerical simulations using an empirically derived pressure source function combining published FRE accelerometer data and historical data from Project ESSEX, a time-domain parabolic equation model that accounted for local terrain elevation through terrain-masking, and local meteorological atmospheric profiles were able to explain some but not all of the observed signal features. Specifically, the simulations matched the timing of the observed infrasound signals but underestimated the waveform amplitude observed behind terrain features, suggesting complex scattering and absorption of energy associated with variable topography influences infrasonic energy more than previously observed. © 2012 Acoustical Society of America.
Free energy landscape of a biomolecule in dihedral principal component space: sampling convergence and correspondence between structures and minima.

PubMed

Maisuradze, Gia G; Leitner, David M

2007-05-15

Dihedral principal component analysis (dPCA) has recently been developed and shown to display complex features of the free energy landscape of a biomolecule that may be absent in the free energy landscape plotted in principal component space due to mixing of internal and overall rotational motion that can occur in principal component analysis (PCA) [Mu et al., Proteins: Struct Funct Bioinfo 2005;58:45-52]. Another difficulty in the implementation of PCA is sampling convergence, which we address here for both dPCA and PCA using a tetrapeptide as an example. We find that for both methods the sampling convergence can be reached over a similar time. Minima in the free energy landscape in the space of the two largest dihedral principal components often correspond to unique structures, though we also find some distinct minima to correspond to the same structure. 2007 Wiley-Liss, Inc.
On the origin of a very close similarity between the spectra of the supernova type 1 in NGC 3198 and the absorption of DQ HeR

NASA Technical Reports Server (NTRS)

Mustel, E. R.

1979-01-01

The type 1 supernova discovered late in 1966 in NGC 3198 has broad minima in its spectrum break down into a number of significantly narrower absorption bands. The broad minima of tau, sigma and mu, which usually show no details in the spectra of type supernovas, contain a number of narrow absorption bands. The reality of most of these absorption bands is demonstrated by comparison of recordings of spectra of the supernova presented for two moments in time. These minima (particularly of tau and mu,) are a result of blending of several broad absorption bands. The minimum of tau should be a blend of intensive and very broad Fe absorption lines, in which the lower level is metastable. The wavelengths of these line are: 5169, 5198, 5235, 5276, 5317, 5363A.
Is there a stable B2Π state for the CNO molecule?

NASA Astrophysics Data System (ADS)

Marian, Christel; Hess, Bernd A.; Schöttke, Sigrid; Buenker, Robert J.

1987-07-01

We report MRD-CI calculations on the ground state X2Π and the excited states A2Σ + and B2Π of the CNO molecule in linear geometry. The surfaces for oxygen and carbon extraction are calculated using a limited CI expansion of 47 configuration state functions; in the vicinity of the minima obtained with this procedure large-scale CI calculations are carried out including deter-mination of the spin-orbit splitting of the 2Π states of the minima. We find that the B2Π state will be difficult to detect spectroscopically due to an avoided crossing just at the equilibrium geometry of the ground state at RCN = 2.25 a.u., RNO = 2.30 a.u. Accordingly we find two shallow minima for B2Π at RCN = 2.33 a.u., RNO = 2.91 a.u. and RCN = 2.78 a.u., RNO = 2.28 a.u., respectively.
Many-body optimization using an ab initio monte carlo method.

PubMed

Haubein, Ned C; McMillan, Scott A; Broadbelt, Linda J

2003-01-01

Advances in computing power have made it possible to study solvated molecules using ab initio quantum chemistry. Inclusion of discrete solvent molecules is required to determine geometric information about solute/solvent clusters. Monte Carlo methods are well suited to finding minima in many-body systems, and ab initio methods are applicable to the widest range of systems. A first principles Monte Carlo (FPMC) method was developed to find minima in many-body systems, and emphasis was placed on implementing moves that increase the likelihood of finding minimum energy structures. Partial optimization and molecular interchange moves aid in finding minima and overcome the incomplete sampling that is unavoidable when using ab initio methods. FPMC was validated by studying the boron trifluoride-water system, and then the method was used to examine the methyl carbenium ion in water to demonstrate its application to solvation problems.

Simultaneous NMR characterisation of multiple minima in the free energy landscape of an RNA UUCG tetraloop.

PubMed

Borkar, Aditi N; Vallurupalli, Pramodh; Camilloni, Carlo; Kay, Lewis E; Vendruscolo, Michele

2017-01-25

RNA molecules in solution tend to undergo structural fluctuations of relatively large amplitude and to populate a range of different conformations some of which with low populations. It is still very challenging, however, to characterise the structures of these low populated states and to understand their functional roles. In the present study, we address this problem by using NMR residual dipolar couplings (RDCs) as structural restraints in replica-averaged metadynamics (RAM) simulations. By applying this approach to a 14-mer RNA hairpin containing the prototypical UUCG tetraloop motif, we show that it is possible to construct the free energy landscape of this RNA molecule. This free energy landscapes reveals the surprisingly rich dynamics of the UUCG tetraloop and identifies the multiple substates that exist in equilibrium owing to thermal fluctuations. The approach that we present is general and can be applied to the study of the free energy landscapes of other RNA or RNA-protein systems.
Total ozone influence on the surface UV-B radiation in the late spring-summer 1963-1997: An analysis of multiple timescales

NASA Astrophysics Data System (ADS)

KrzyśCin, Janusz W.

2000-02-01

Monthly means and minima of total ozone for the late springs and summers (May-August) of 1963-1997 have been examined for the European Dobson stations (Arosa, Belsk, Hohenpeissenberg, Hradec Kralove, Uccle). It is shown that long-term tendencies in total ozone means were almost similar to those in the total ozone minima. Analyses of the late spring/summer means of UV daily doses, total ozone, and global solar radiation (proxy for the overall atmospheric transparency), measured at Belsk (52°N, 21°E) for the period 1976-1996, show that an importance of the total ozone changes for the UV-B level increases with the timescale. Decadal variations in total ozone are the main source of the UV trend at Belsk. Frequency of appearance of extreme daily total ozone values in the selected late spring/summer season seems to be important for analyses of the ozone forcing in the interannual timescale. Regional and temporal differences in the number of days with extreme low ozone values are discussed using the total ozone extrema taken at Arosa, Belsk, and Hradec Kralove in the 1963-1997 period. A statistical model is developed for diagnosis of the next day value of the UV-B level. The changes in the overall atmospheric transparency are essential for the UV-B level when the day-to-day variations in the UV forcing factors are examined.
Structures and electron affinities of the di-arsenic fluorides As2Fn/As2Fn- (n=1-8).

PubMed

Kasalová, Veronika; Schaefer, Henry F

2005-04-15

Developments in the preparation of new materials for microelectronics are focusing new attention on molecular systems incorporating several arsenic atoms. A systematic investigation of the As2Fn/As2Fn- systems was carried out using Density Functional Theory methods and a DZP++ quality basis set. Global and low-lying local geometric minima and relative energies are discussed and compared. The three types of neutral-anion separations reported in this work are: the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). Harmonic vibrational frequencies pertaining to the global minimum for each compound are reported. From the first four studied species (As2Fn, n=1-4), all neutral molecules and their anions are shown to be stable with respect to As-As bond breaking. The neutral As2F molecule and its anion are predicted to have Cs symmetry. We find the trans F-As-As-F isomer of C2h symmetry and a pyramidalized vinylidene-like As-As-F2- isomer of Cs symmetry to be the global minima for the As2F2 and As2F2- species, respectively. The lowest lying minima of As2F3 and As2F3- are vinyl radical-like structures F-As-As-F2 of Cs symmetry. The neutral As2F4 global minimum is a trans-bent (like Si2H4) F2-As-As-F2 isomer of C2 symmetry, while its anion is predicted to have an unusual fluorine-bridged (C(1)) structure. The global minima of the neutral As2Fn species, n=5-8, are weakly bound complexes, held together by dipole-dipole interactions. All such structures have the AsFm-AsFn form, where (m,n) is (2,3) for As2F5, (3,3) for As2F6, (4,3) for As2F7), and (5,3) for As2F8. For As2F8 the beautiful pentavalent F4As-AsF4 structure (analogous to the stable AsF5 molecule) lies about 30 kcal/mol above the AsF3 . . . AsF5 complex. The stability of AsF(5) depends crucially on the strong As-F bonds, and replacing one of these with an As-As bond (in F4As-AsF4) has a very negative impact on the molecule's stability. The anions As2Fn-, n=5-8, are shown to be stable with respect to the As-As bond breaking, and we predict that all of them have fluorine-bridged or fluorine-linked structures. The zero-point vibrational energy corrected adiabatic electron affinities are predicted to be 2.28 eV (As2F), 1.95 eV (As2F2), 2.39 eV (As2F3), 1.71 eV (As2F4), 2.72 eV (As2F5), 1.79 eV (As2F6), 5.26 eV (As2F7), and 3.40 eV (As2F8) from the BHLYP method. Vertical detachment energies are rather large, especially for species with fluorine-bridged global minima, having values up to 6.45 eV (As2F7, BHLYP).
Seeking Global Minima

NASA Astrophysics Data System (ADS)

Tajuddin, Wan Ahmad

1994-02-01

Ease in finding the configuration at the global energy minimum in a symmetric neural network is important for combinatorial optimization problems. We carry out a comprehensive survey of available strategies for seeking global minima by comparing their performances in the binary representation problem. We recall our previous comparison of steepest descent with analog dynamics, genetic hill-climbing, simulated diffusion, simulated annealing, threshold accepting and simulated tunneling. To this, we add comparisons to other strategies including taboo search and one with field-ordered updating.
Two-Color V and R CCD Photometry of the SW Sex-Type Eclipsing Cataclysmic Variable V1315 Aql

NASA Astrophysics Data System (ADS)

Andronov, I. L.; Baklanov, A. V.; Burwitz, V.

2005-08-01

The V-R color index shows a complicated behaviour during the eclipse, being largest at the brightness minimum, but showing asymmetric minima at phases -0.07 and +0.13. The hump at the light curve occurs after the eclipse, contrary to systems with the "hot spot". The phases of minima in V and R are 0.0092(17) and 0.0062(17), respectively, for the mean date JD=2453202.
The complex lightcurve of 1992 NA

NASA Technical Reports Server (NTRS)

Wisniewski, Wieslaw Z.; Harris, A. W.

1994-01-01

Amor asteroid 1992 NA was monitored during three nights at a large phase angle of -65 deg. The lightcurves obtained did not reveal a repeatable curve with two maxima and two minima. However, some features suggested a periodicity with three maxima and three minima. A satisfactory composite lightcurve of this form was obtained by means of an 'eyeball' fit and by Fourier analysis. Individual and composite lightcurves are presented. The observed colors are consistent with the C class.
Optical Model and Cross Section Uncertainties

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

Herman,M.W.; Pigni, M.T.; Dietrich, F.S.

2009-10-05

Distinct minima and maxima in the neutron total cross section uncertainties were observed in model calculations using spherical optical potential. We found this oscillating structure to be a general feature of quantum mechanical wave scattering. Specifically, we analyzed neutron interaction with 56Fe from 1 keV up to 65 MeV, and investigated physical origin of the minima.We discuss their potential importance for practical applications as well as the implications for the uncertainties in total and absorption cross sections.
Wave function delocalization and large-amplitude vibrations of helium on corrugated aromatic microsurfaces: tetracene.He and pentacene.He van der Waals complexes.

PubMed

Xu, Minzhong; Bacić, Zlatko

2007-08-09

We report accurate quantum three-dimensional calculations of highly excited intermolecular vibrational states of the van der Waals (vdW) complexes tetracene.He and pentacene.He in the S1 excited electronic state. The aromatic molecules were taken to be rigid and the intermolecular potential energy surfaces (IPESs) were modeled as a sum of atom-atom Lennard-Jones pair potentials. The IPESs are corrugated in the direction of the long (x) axis of the aromatic molecules, due to the presence of the symmetrically equivalent global double minimum for tetracene.He, and a triple minimum (central global minimum and two equivalent local minima) for pentacene.He, on each side of the aromatic plane. Both IPESs have two additional minor equivalent local minima further away from the center of the molecule. The vdW vibrational states analyzed in this work cover about 80% of the well depths of the IPESs. The mode coupling is generally weak for those states whose out-of-plane (z) mode is unexcited. However, the z-mode fundamental is strongly coupled to the short-axis (y) in-plane mode, so that the pure z-mode excitation could not be identified. The He atom exhibits large in-plane spatial delocalizaton already in the ground vdW vibrational state, which increases rapidly upon the excitation of the in-plane x and y modes, with little hindrance by the corrugation of the aromatic microsurfaces. For the vdW vibrational energies considered, the He atom spatial delocalization reaches Deltax and Deltay values of approximately 5 and 4 A, respectively, and is limited only by the finite size of the aromatic substrates. Side-crossing delocalization of the wave functions on both sides of the molecular plane is found at excitation energies >30 cm(-1), giving rise to the energy splittings of the pairs of states symmetric/antisymmetric with respect to the aromatic plane; the splittings show strong vdW vibrational mode specificity.
A molecular dynamics study of slow base flipping in DNA using conformational flooding.

PubMed

Bouvier, Benjamin; Grubmüller, Helmut

2007-08-01

Individual DNA bases are known to be able to flip out of the helical stack, providing enzymes with access to the genetic information otherwise hidden inside the helix. Consequently, base flipping is a necessary first step to many more complex biological processes such as DNA transcription or replication. Much remains unknown about this elementary step, despite a wealth of experimental and theoretical studies. From the theoretical point of view, the involved timescale of milliseconds or longer requires the use of enhanced sampling techniques. In contrast to previous theoretical studies employing umbrella sampling along a predefined flipping coordinate, this study attempts to induce flipping without prior knowledge of the pathway, using information from a molecular dynamics simulation of a B-DNA fragment and the conformational flooding method. The relevance to base flipping of the principal components of the simulation is assayed, and a combination of modes optimally related to the flipping of the base through either helical groove is derived for each of the two bases of the central guanine-cytosine basepair. By applying an artificial flooding potential along these collective coordinates, the flipping mechanism is accelerated to within the scope of molecular dynamics simulations. The associated free energy surface is found to feature local minima corresponding to partially flipped states, particularly relevant to flipping in isolated DNA; further transitions from these minima to the fully flipped conformation are accelerated by additional flooding potentials. The associated free energy profiles feature similar barrier heights for both bases and pathways; the flipped state beyond is a broad and rugged attraction basin, only a few kcal/mol higher in energy than the closed conformation. This result diverges from previous works but echoes some aspects of recent experimental findings, justifying the need for novel approaches to this difficult problem: this contribution represents a first step in this direction. Important structural factors involved in flipping, both local (sugar-phosphate backbone dihedral angles) and global (helical axis bend), are also identified.
Fullerene faraday cage keeps magnetic properties of inner cluster pristine.

PubMed

Avdoshenko, Stanislav M

2018-04-21

Any single molecular magnets (SMMs) perspective for application is as good as its magnetization stability in ambient conditions. Endohedral metallofullerenes (EMFs) provide a solid basis for promising SMMs. In this study, we investigated the behavior of functionalized EMFs on a gold surface (EMF-L-Au). Having followed the systems molecular dynamics paths, we observed that the chemically locked inner cluster inside fullerene cage will remain locked even at room temperature due to the ligand-effect. We have located multiple possible minima with different charge arrangements between EMF-L-Au fragments. Remarkably, the charge state of the EMF inner cluster remained virtually constant and so magnetic properties are expected to be untouched. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
Application of time series analysis on molecular dynamics simulations of proteins: a study of different conformational spaces by principal component analysis.

PubMed

Alakent, Burak; Doruker, Pemra; Camurdan, Mehmet C

2004-09-08

Time series analysis is applied on the collective coordinates obtained from principal component analysis of independent molecular dynamics simulations of alpha-amylase inhibitor tendamistat and immunity protein of colicin E7 based on the Calpha coordinates history. Even though the principal component directions obtained for each run are considerably different, the dynamics information obtained from these runs are surprisingly similar in terms of time series models and parameters. There are two main differences in the dynamics of the two proteins: the higher density of low frequencies and the larger step sizes for the interminima motions of colicin E7 than those of alpha-amylase inhibitor, which may be attributed to the higher number of residues of colicin E7 and/or the structural differences of the two proteins. The cumulative density function of the low frequencies in each run conforms to the expectations from the normal mode analysis. When different runs of alpha-amylase inhibitor are projected on the same set of eigenvectors, it is found that principal components obtained from a certain conformational region of a protein has a moderate explanation power in other conformational regions and the local minima are similar to a certain extent, while the height of the energy barriers in between the minima significantly change. As a final remark, time series analysis tools are further exploited in this study with the motive of explaining the equilibrium fluctuations of proteins. Copyright 2004 American Institute of Physics
Application of time series analysis on molecular dynamics simulations of proteins: A study of different conformational spaces by principal component analysis

NASA Astrophysics Data System (ADS)

Alakent, Burak; Doruker, Pemra; Camurdan, Mehmet C.

2004-09-01

Time series analysis is applied on the collective coordinates obtained from principal component analysis of independent molecular dynamics simulations of α-amylase inhibitor tendamistat and immunity protein of colicin E7 based on the Cα coordinates history. Even though the principal component directions obtained for each run are considerably different, the dynamics information obtained from these runs are surprisingly similar in terms of time series models and parameters. There are two main differences in the dynamics of the two proteins: the higher density of low frequencies and the larger step sizes for the interminima motions of colicin E7 than those of α-amylase inhibitor, which may be attributed to the higher number of residues of colicin E7 and/or the structural differences of the two proteins. The cumulative density function of the low frequencies in each run conforms to the expectations from the normal mode analysis. When different runs of α-amylase inhibitor are projected on the same set of eigenvectors, it is found that principal components obtained from a certain conformational region of a protein has a moderate explanation power in other conformational regions and the local minima are similar to a certain extent, while the height of the energy barriers in between the minima significantly change. As a final remark, time series analysis tools are further exploited in this study with the motive of explaining the equilibrium fluctuations of proteins.
Noise in Graphene Superlattices Grown on Hexagonal Boron Nitride.

PubMed

Li, Xuefei; Lu, Xiaobo; Li, Tiaoyang; Yang, Wei; Fang, Jianming; Zhang, Guangyu; Wu, Yanqing

2015-11-24

Existing in almost all electronic systems, the current noise spectral density, originated from the fluctuation of current, is by nature far more sensitive than the mean value of current, the most common characteristic parameter in electronic devices. Existing models on its origin of either carrier number or mobility are adopted in practically all electronic devices. For the past few decades, there has been no experimental evidence for direct association between 1/f noise and any other kinetic phenomena in solid state devices. Here, in the study of a van der Waals heterostructure of graphene on hexagonal BN superlattice, satellite Dirac points have been characterized through 1/f noise spectral density with pronounced local minima and asymmetric magnitude associated with its unique energy dispersion spectrum, which can only be revealed by scanning tunneling microscopy and low temperature magneto-transport measurement. More importantly, these features even emerge in the noise spectra of devices showing no minima in electric current, and are robust at all temperatures down to 4.3 K. In addition, graphene on h-BN exhibits a record low noise level of 1.6 × 10(-9) μm(2) Hz(-1) at 10 Hz, more than 1 order of magnitude lower than previous results for graphene on SiO2. Such an epitaxial van der Waals material system not only enables an unprecedented characterization of fundamentals in solids by 1/f noise, but its superior interface also provides a key and feasible solution for further improvement of the noise level for graphene devices.
Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

NASA Astrophysics Data System (ADS)

Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

2017-03-01

The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.
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.
Ordovician sponges from west-central and east-central Alaska and western Yukon Territory, Canada

USGS Publications Warehouse

Rigby, J.K.; Blodgett, R.B.; Britt, B.B.

2008-01-01

Moderate collections of fossil sponges have been recovered over a several-year period from a few scattered localities in west-central and east-central Alaska, and from westernmost Yukon Territory of Canada. Two fragments of the demosponge agelasiid cliefdenellid, Cliefdenella alaskaensis Stock, 1981, and mostly small unidentifiable additional fragments were recovered from a limestone debris flow bed in the White Mountain area, McGrath A-4 Quadrangle in west-central Alaska. Fragments of the agelasiid actinomorph girtyocoeliids Girtyocoeliana epiporata (Rigby & Potter, 1986) and Girtyocoelia minima n. sp., plus a specimen of the vaceletid colospongiid Corymbospongia amplia Rigby, Karl, Blodgett & Baichtal, 2005, were collected from probable Ashgillian age beds in the Livengood B-5 Quadrangle in east-central Alaska. A more extensive suite of corymbospongiids, including Corymbospongia betella Rigby, Potter & Blodgett, 1988, C. mica Rigby & Potter, 1986, and C.(?) perforata Rigby & Potter, 1986, along with the vaceletiid colospongiids Pseudo-imperatoria minima? (Rigby & Potter, 1986), and Pseudoimperatoria media (Rigby & Potter, 1986), and with the heteractinid Nucha naucum? Pickett & Jell, 1983, were recovered from uppermost part of the Jones Ridge Limestone (Ashgillian), on the south flank of Jones Ridge, in the Sheep Mountain Quadrangle, in westernmost Yukon Territory, Canada. The fossil sponges from the McGrath A-4 and Livengood B-5 quadrangles were recovered from attached Siberian terranes, and those from the Sheep Mountain Quadrangle were recovered from an allochthonous Laurentian terrane in the Yukon Territory.
New Light-Time Curve of Eclipsing Binary AM Leo

NASA Astrophysics Data System (ADS)

Gorda, S. Yu.; Matveeva, E. A.

2017-12-01

We present 72 photoelectric and CCD times of minima of eclipsing binary AM Leo obtained mainly during at Kourovka Astronomical Observatory of the Ural Federal University in Russia. We obtained new values of period of 50.5 years and eccentricity of 0.28 of the orbit of the eclipsing pair around the mass center of the system AM Leo with the third body. These results have been received taking into account the times of minima taken from literature and obtained from to .
Method and apparatus for thickness measurement using microwaves

DOEpatents

Woskov, Paul [Bedford, MA; Lamar, David A [West Richland, WA

2001-01-01

The method for measuring the thickness of a material which transmits a detectable amount of microwave radiation includes irradiating the material with coherent microwave radiation tuned over a frequency range. Reflected microwave radiation is detected, the reflected radiation having maxima and minima over the frequency range as a result of coherent interference of microwaves reflected from reflecting surfaces of the material. The thickness of the material is determined from the period of the maxima and minima along with knowledge of the index of refraction of the material.
Oxygen-induced recombination centers in as-grown Czochralski silicon crystals

NASA Technical Reports Server (NTRS)

Nauka, K.; Gatos, H. C.; Lagowski, J.

1983-01-01

Simultaneous quantitative microprofiles of the interstitial oxygen concentration and of the excess carrier lifetime are obtained in Czochralski-grown Si crystals employing double laser absorption scanning. It is found that oxygen concentration maxima and minima along the crystal growth direction coincide with lifetime minima and maxima, respectively. Another finding is that the magnitude of oxygen-induced lifetime changes increases dramatically in going from the center to the periphery of the crystal. The findings discussed imply that 'as-grown' oxygen precipitates figure in lifetime-limiting processes.
Hybrid insolation forcing of Pliocene monsoon dynamics in West Africa

NASA Astrophysics Data System (ADS)

Kuechler, Rony R.; Dupont, Lydie M.; Schefuß, Enno

2018-01-01

The Pliocene is regarded as a potential analogue for future climate with conditions generally warmer-than-today and higher-than-preindustrial atmospheric CO2 levels. Here we present the first orbitally resolved records of continental hydrology and vegetation changes from West Africa for two Pliocene time intervals (5.0-4.6 Ma, 3.6-3.0 Ma), which we compare with records from the last glacial cycle (Kuechler et al., 2013). Our results indicate that changes in local insolation alone are insufficient to explain the full degree of hydrologic variations. Generally two modes of interacting insolation forcings are observed: during eccentricity maxima, when precession was strong, the West African monsoon was driven by summer insolation; during eccentricity minima, when precession-driven variations in local insolation were minimal, obliquity-driven changes in the summer latitudinal insolation gradient became dominant. This hybrid monsoonal forcing concept explains orbitally controlled tropical climate changes, incorporating the forcing mechanism of latitudinal gradients for the Pliocene, which probably increased in importance during subsequent Northern Hemisphere glaciations.

Navigation of autonomous vehicles for oil spill cleaning in dynamic and uncertain environments

NASA Astrophysics Data System (ADS)

Jin, Xin; Ray, Asok

2014-04-01

In the context of oil spill cleaning by autonomous vehicles in dynamic and uncertain environments, this paper presents a multi-resolution algorithm that seamlessly integrates the concepts of local navigation and global navigation based on the sensory information; the objective here is to enable adaptive decision making and online replanning of vehicle paths. The proposed algorithm provides a complete coverage of the search area for clean-up of the oil spills and does not suffer from the problem of having local minima, which is commonly encountered in potential-field-based methods. The efficacy of the algorithm is tested on a high-fidelity player/stage simulator for oil spill cleaning in a harbour, where the underlying oil weathering process is modelled as 2D random-walk particle tracking. A preliminary version of this paper was presented by X. Jin and A. Ray as 'Coverage Control of Autonomous Vehicles for Oil Spill Cleaning in Dynamic and Uncertain Environments', Proceedings of the American Control Conference, Washington, DC, June 2013, pp. 2600-2605.
Multivariate Copula Analysis Toolbox (MvCAT): Describing dependence and underlying uncertainty using a Bayesian framework

NASA Astrophysics Data System (ADS)

Sadegh, Mojtaba; Ragno, Elisa; AghaKouchak, Amir

2017-06-01

We present a newly developed Multivariate Copula Analysis Toolbox (MvCAT) which includes a wide range of copula families with different levels of complexity. MvCAT employs a Bayesian framework with a residual-based Gaussian likelihood function for inferring copula parameters and estimating the underlying uncertainties. The contribution of this paper is threefold: (a) providing a Bayesian framework to approximate the predictive uncertainties of fitted copulas, (b) introducing a hybrid-evolution Markov Chain Monte Carlo (MCMC) approach designed for numerical estimation of the posterior distribution of copula parameters, and (c) enabling the community to explore a wide range of copulas and evaluate them relative to the fitting uncertainties. We show that the commonly used local optimization methods for copula parameter estimation often get trapped in local minima. The proposed method, however, addresses this limitation and improves describing the dependence structure. MvCAT also enables evaluation of uncertainties relative to the length of record, which is fundamental to a wide range of applications such as multivariate frequency analysis.
Efficient Compressed Sensing Based MRI Reconstruction using Nonconvex Total Variation Penalties

NASA Astrophysics Data System (ADS)

Lazzaro, D.; Loli Piccolomini, E.; Zama, F.

2016-10-01

This work addresses the problem of Magnetic Resonance Image Reconstruction from highly sub-sampled measurements in the Fourier domain. It is modeled as a constrained minimization problem, where the objective function is a non-convex function of the gradient of the unknown image and the constraints are given by the data fidelity term. We propose an algorithm, Fast Non Convex Reweighted (FNCR), where the constrained problem is solved by a reweighting scheme, as a strategy to overcome the non-convexity of the objective function, with an adaptive adjustment of the penalization parameter. We propose a fast iterative algorithm and we can prove that it converges to a local minimum because the constrained problem satisfies the Kurdyka-Lojasiewicz property. Moreover the adaptation of non convex l0 approximation and penalization parameters, by means of a continuation technique, allows us to obtain good quality solutions, avoiding to get stuck in unwanted local minima. Some numerical experiments performed on MRI sub-sampled data show the efficiency of the algorithm and the accuracy of the solution.
Generation and detection of pure valley current by electrically induced Berry curvature in bilayer graphene

NASA Astrophysics Data System (ADS)

Shimazaki, Y.; Yamamoto, M.; Borzenets, I. V.; Watanabe, K.; Taniguchi, T.; Tarucha, S.

2015-12-01

The field of `Valleytronics’ has recently been attracting growing interest as a promising concept for the next generation electronics, because non-dissipative pure valley currents with no accompanying net charge flow can be manipulated for computational use, akin to pure spin currents. Valley is a quantum number defined in an electronic system whose energy bands contain energetically degenerate but non-equivalent local minima (conduction band) or maxima (valence band) due to a certain crystal structure. Specifically, spatial inversion symmetry broken two-dimensional honeycomb lattice systems exhibiting Berry curvature is a subset of possible systems that enable optical, magnetic and electrical control of the valley degree of freedom. Here we use dual-gated bilayer graphene to electrically induce and control broken inversion symmetry (or Berry curvature) as well as the carrier density for generating and detecting the pure valley current. In the insulating regime, at zero-magnetic field, we observe a large nonlocal resistance that scales cubically with the local resistivity, which is evidence of pure valley current.
Combining pressure and temperature control in dynamics on energy landscapes

NASA Astrophysics Data System (ADS)

Hoffmann, Karl Heinz; Christian Schön, J.

2017-05-01

Complex systems from science, technology or mathematics usually appear to be very different in their specific dynamical evolution. However, the concept of an energy landscape with its basins corresponding to locally ergodic regions separated by energy barriers provides a unifying approach to the description of complex systems dynamics. In such systems one is often confronted with the task to control the dynamics such that a certain basin is reached with the highest possible probability. Typically one aims for the global minimum, e.g. when dealing with global optimization problems, but frequently other local minima such as the metastable compounds in materials science are of primary interest. Here we show how this task can be solved by applying control theory using magnesium fluoride as an example system, where different modifications of MgF2 are considered as targets. In particular, we generalize previous work restricted to temperature controls only and present controls which simultaneously adjust temperature and pressure in an optimal fashion.
Using Minimum-Surface Bodies for Iteration Space Partitioning

NASA Technical Reports Server (NTRS)

Frumlin, Michael; VanderWijngaart, Rob F.; Biegel, Bryan (Technical Monitor)

2001-01-01

A number of known techniques for improving cache performance in scientific computations involve the reordering of the iteration space. Some of these reorderings can be considered as coverings of the iteration space with the sets having good surface-to-volume ratio. Use of such sets reduces the number of cache misses in computations of local operators having the iteration space as a domain. We study coverings of iteration spaces represented by structured and unstructured grids. For structured grids we introduce a covering based on successive minima tiles of the interference lattice of the grid. We show that the covering has good surface-to-volume ratio and present a computer experiment showing actual reduction of the cache misses achieved by using these tiles. For unstructured grids no cache efficient covering can be guaranteed. We present a triangulation of a 3-dimensional cube such that any local operator on the corresponding grid has significantly larger number of cache misses than a similar operator on a structured grid.
Energy barriers, entropy barriers, and non-Arrhenius behavior in a minimal glassy model.

PubMed

Du, Xin; Weeks, Eric R

2016-06-01

We study glassy dynamics using a simulation of three soft Brownian particles confined to a two-dimensional circular region. If the circular region is large, the disks freely rearrange, but rearrangements are rarer for smaller system sizes. We directly measure a one-dimensional free-energy landscape characterizing the dynamics. This landscape has two local minima corresponding to the two distinct disk configurations, separated by a free-energy barrier that governs the rearrangement rate. We study several different interaction potentials and demonstrate that the free-energy barrier is composed of a potential-energy barrier and an entropic barrier. The heights of both of these barriers depend on temperature and system size, demonstrating how non-Arrhenius behavior can arise close to the glass transition.
2 D-Conductivity of thin Pd films condensed at low temperatures

NASA Astrophysics Data System (ADS)

Dumpich, G.; Kristen, H.; Wassermann, E. F.

1983-09-01

Resistance measurements have been made on quenched condensed Pd films with thicknesses between 25 Å and 350Å. The films are prepared under different evaporation conditions by varying the system pressure between 10-8 and 10-5 mbar. Resistance minima with a logarithmic increase of the sheet resistance are observed for thick films ( d<350Å) condensed under intentionally “bad” (10-5 mbar) vacuum conditions, as well as for thin films ( d<50Å) condensed at pressures around 10-8 mbar. Structure investigations show that the thick films are granular. For these films the relation of granularity to 2 D localization is discussed. The thin films are continuous and the logarithmic resistance increase is in agreement with predictions of 2 D-theories.
'Extremotaxis': computing with a bacterial-inspired algorithm.

PubMed

Nicolau, Dan V; Burrage, Kevin; Nicolau, Dan V; Maini, Philip K

2008-01-01

We present a general-purpose optimization algorithm inspired by "run-and-tumble", the biased random walk chemotactic swimming strategy used by the bacterium Escherichia coli to locate regions of high nutrient concentration The method uses particles (corresponding to bacteria) that swim through the variable space (corresponding to the attractant concentration profile). By constantly performing temporal comparisons, the particles drift towards the minimum or maximum of the function of interest. We illustrate the use of our method with four examples. We also present a discrete version of the algorithm. The new algorithm is expected to be useful in combinatorial optimization problems involving many variables, where the functional landscape is apparently stochastic and has local minima, but preserves some derivative structure at intermediate scales.
Memory effects in soap film arrangements

NASA Astrophysics Data System (ADS)

Vandewalle, Nicolas; Dorbolo, Stephane; Lumay, Geoffroy; Schockmel, Julien; Noirhomme, Martial

2012-02-01

We report experiments on soap film configurations in a triangular prism for which the shape factor can be changed continuously. Two stable configurations can be observed for a range of the shape factor h. A hysteretic behaviour is found, due to the occurence of another local minima in the free energy. Experiments demonstrate that soap films can be trapped in a particular configuration being different from a global surface minimization. This metastability can be evidenced from a geometrical model based on idealized structures. Depending on the configuration, providing clues on the structural relaxations taking place into 3D foams, such as T1 rearrangements. The composition of the liquid is also investigated leading to dynamical picture of the transition. (Phys. Rev. E 83, 021403 (2011))
Density variations of plastic carriers in metallic glasses during aging

NASA Astrophysics Data System (ADS)

Fan, Yue; Iwashita, Takuya; Egami, Takeshi

Thermally induced deformation in metallic glasses was investigated by sampling the potential energy landscape (PEL) and probing the changes in the atomic properties (e.g. energy, displacement, stress). We demonstrate that there exists a universal plastic carrier in amorphous materials, which corresponds to the hopping between local minima on PEL. However very interestingly, the density of plastic carrier is largely affected by the aging history of the glasses. The higher fictive temperature (i . e . fast cooling rate), the larger density of plastic carrier is contained in the system. In particular, we observe a scaling of ρ~exp(- α/Tfic) , which is consistent with the prediction of shear transformation zone theory. The work is supported by U.S. Department of Energy.
Learning-based controller for biotechnology processing, and method of using

DOEpatents

Johnson, John A.; Stoner, Daphne L.; Larsen, Eric D.; Miller, Karen S.; Tolle, Charles R.

2004-09-14

The present invention relates to process control where some of the controllable parameters are difficult or impossible to characterize. The present invention relates to process control in biotechnology of such systems, but not limited to. Additionally, the present invention relates to process control in biotechnology minerals processing. In the inventive method, an application of the present invention manipulates a minerals bioprocess to find local exterma (maxima or minima) for selected output variables/process goals by using a learning-based controller for bioprocess oxidation of minerals during hydrometallurgical processing. The learning-based controller operates with or without human supervision and works to find processor optima without previously defined optima due to the non-characterized nature of the process being manipulated.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Li; Fuhrer, Tobias; Schaefer, Bastian

Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not directly suitable as fingerprints to distinguish structures. Based on a characterization of the local environment of all atoms in a cell, we introduce crystal fingerprints that can be calculated easily and define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures.more » The new method can be a useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms, and high-throughput screenings.« less
Implications of Extended Solar Minima

NASA Technical Reports Server (NTRS)

Adams, Mitzi L.; Davis, J. M.

2009-01-01

Since the discovery of periodicity in the solar cycle, the historical record of sunspot number has been carefully examined, attempting to make predictions about the next cycle. Much emphasis has been on predicting the maximum amplitude and length of the next cycle. Because current space-based and suborbital instruments are designed to study active phenomena, there is considerable interest in estimating the length and depth of the current minimum. We have developed criteria for the definition of a minimum and applied it to the historical sunspot record starting in 1749. In doing so, we find that 1) the current minimum is not yet unusually long and 2) there is no obvious way of predicting when, using our definition, the current minimum may end. However, by grouping the data into 22- year cycles there is an interesting pattern of extended minima that recurs every fourth or fifth 22-year cycle. A preliminary comparison of this pattern with other records, suggests the possibility of a correlation between extended minima and lower levels of solar irradiance.
Ultrasound-Assisted Extraction, Antioxidant and Anticancer Activities of the Polysaccharides from Rhynchosia minima Root.

PubMed

Jia, Xuejing; Zhang, Chao; Hu, Jie; He, Muxue; Bao, Jiaolin; Wang, Kai; Li, Peng; Chen, Meiwan; Wan, Jianbo; Su, Huanxing; Zhang, Qingwen; He, Chengwei

2015-11-23

Box-Behnken design (BBD), one of the most common response surface methodology (RSM) methods, was used to optimize the experimental conditions for ultrasound-assisted extraction of polysaccharides from Rhynchosia minima root (PRM). The antioxidant abilities and anticancer activity of purified polysaccharide fractions were also measured. The results showed that optimal extraction parameters were as follows: ultrasound exposure time, 21 min; ratio of water to material, 46 mL/g; ultrasound extraction temperature, 63 °C. Under these conditions, the maximum yield of PRM was 16.95%±0.07%. Furthermore, the main monosaccharides of purified fractions were Ara and Gal. PRM3 and PRM5 exhibited remarkable DPPH radical scavenging activities and reducing power in vitro. PRM3 showed strong inhibitory activities on the growth of MCF-7 cells in vitro. The above results indicate that polysaccharides from R. minima root have the potential to be developed as natural antioxidants and anticancer ingredients for the food and pharmaceutical industries.
Identifying reliable independent components via split-half comparisons

PubMed Central

Groppe, David M.; Makeig, Scott; Kutas, Marta

2011-01-01

Independent component analysis (ICA) is a family of unsupervised learning algorithms that have proven useful for the analysis of the electroencephalogram (EEG) and magnetoencephalogram (MEG). ICA decomposes an EEG/MEG data set into a basis of maximally temporally independent components (ICs) that are learned from the data. As with any statistic, a concern with using ICA is the degree to which the estimated ICs are reliable. An IC may not be reliable if ICA was trained on insufficient data, if ICA training was stopped prematurely or at a local minimum (for some algorithms), or if multiple global minima were present. Consequently, evidence of ICA reliability is critical for the credibility of ICA results. In this paper, we present a new algorithm for assessing the reliability of ICs based on applying ICA separately to split-halves of a data set. This algorithm improves upon existing methods in that it considers both IC scalp topographies and activations, uses a probabilistically interpretable threshold for accepting ICs as reliable, and requires applying ICA only three times per data set. As evidence of the method’s validity, we show that the method can perform comparably to more time intensive bootstrap resampling and depends in a reasonable manner on the amount of training data. Finally, using the method we illustrate the importance of checking the reliability of ICs by demonstrating that IC reliability is dramatically increased by removing the mean EEG at each channel for each epoch of data rather than the mean EEG in a prestimulus baseline. PMID:19162199
H2, fixed architecture, control design for large scale systems. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Mercadal, Mathieu

1990-01-01

The H2, fixed architecture, control problem is a classic linear quadratic Gaussian (LQG) problem whose solution is constrained to be a linear time invariant compensator with a decentralized processing structure. The compensator can be made of p independent subcontrollers, each of which has a fixed order and connects selected sensors to selected actuators. The H2, fixed architecture, control problem allows the design of simplified feedback systems needed to control large scale systems. Its solution becomes more complicated, however, as more constraints are introduced. This work derives the necessary conditions for optimality for the problem and studies their properties. It is found that the filter and control problems couple when the architecture constraints are introduced, and that the different subcontrollers must be coordinated in order to achieve global system performance. The problem requires the simultaneous solution of highly coupled matrix equations. The use of homotopy is investigated as a numerical tool, and its convergence properties studied. It is found that the general constrained problem may have multiple stabilizing solutions, and that these solutions may be local minima or saddle points for the quadratic cost. The nature of the solution is not invariant when the parameters of the system are changed. Bifurcations occur, and a solution may continuously transform into a nonstabilizing compensator. Using a modified homotopy procedure, fixed architecture compensators are derived for models of large flexible structures to help understand the properties of the constrained solutions and compare them to the corresponding unconstrained ones.
Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries.

PubMed

Zhu, YinBo; Wang, FengChao; Bai, Jaeil; Zeng, Xiao Cheng; Wu, HengAn

2015-12-22

Evaluation of the tensile/compression limit of a solid under conditions of tension or compression is often performed to provide mechanical properties that are critical for structure design and assessment. Algara-Siller et al. recently demonstrated that when water is constrained between two sheets of graphene, it becomes a two-dimensional (2D) liquid and then is turned into an intriguing monolayer solid with a square pattern under high lateral pressure [ Nature , 2015 , 519 , 443 - 445 ]. From a mechanics point of view, this liquid-to-solid transformation characterizes the compression limit (or metastability limit) of the 2D monolayer water. Here, we perform a simulation study of the compression limit of 2D monolayer, bilayer, and trilayer water constrained in graphene nanocapillaries. At 300 K, a myriad of 2D ice polymorphs (both crystalline-like and amorphous) are formed from the liquid water at different widths of the nanocapillaries, ranging from 6.0 to11.6 Å. For monolayer water, the compression limit is typically a few hundred MPa, while for the bilayer and trilayer water, the compression limit is 1.5 GPa or higher, reflecting the ultrahigh van der Waals pressure within the graphene nanocapillaries. The compression-limit (phase) diagram is obtained at the nanocapillary width versus pressure (h-P) plane, based on the comprehensive molecular dynamics simulations at numerous thermodynamic states as well as on the Clapeyron equation. Interestingly, the compression-limit curves exhibit multiple local minima.
BeerOz, a set of Matlab routines for the quantitative interpretation of spectrophotometric measurements of metal speciation in solution

NASA Astrophysics Data System (ADS)

Brugger, Joël

2007-02-01

The modelling of the speciation and mobility of metals under surface and hydrothermal conditions relies on the availability of accurate thermodynamic properties for all relevant minerals, aqueous species, gases and surface species. Spectroscopic techniques obeying the Beer-Lambert law can be used to obtain thermodynamic properties for reactions among aqueous species (e.g., ligand substitution; protonation). BeerOz is a set of Matlab routines designed to perform both qualitative and quantitative analysis of spectroscopic data following the Beer-Lambert law. BeerOz is modular and can be customised for particular experimental strategies or for simultaneous refinement of several datasets obtained using different techniques. Distribution of species calculations are performed using an implementation of the EQBRM code, which allows for customised activity coefficient calculations. BeerOz also contains routines to study the n-dimensional solution space, in order to provide realistic estimates of errors and test for the existence of multiple local minima and correlation between the different refined variables. The paper reviews the physical principles underlying the qualitative and quantitative analysis of spectroscopic data collected on aqueous speciation, in particular for studying successive ligand replacement reactions, and presents the non-linear least-squares algorithm implemented in BeerOz. The discussion is illustrated using UV-Vis spectra collected on acidic Fe(III) solutions containing varying LiCl concentrations, and showing the change from the hexaaquo Fe(H 2O) 63+ complex to the tetrahedral FeCl 4- complex.
Measurement of energy landscape roughness of folded and unfolded proteins

PubMed Central

Milanesi, Lilia; Waltho, Jonathan P.; Hunter, Christopher A.; Shaw, Daniel J.; Beddard, Godfrey S.; Reid, Gavin D.; Dev, Sagarika; Volk, Martin

2012-01-01

The dynamics of protein conformational changes, from protein folding to smaller changes, such as those involved in ligand binding, are governed by the properties of the conformational energy landscape. Different techniques have been used to follow the motion of a protein over this landscape and thus quantify its properties. However, these techniques often are limited to short timescales and low-energy conformations. Here, we describe a general approach that overcomes these limitations. Starting from a nonnative conformation held by an aromatic disulfide bond, we use time-resolved spectroscopy to observe nonequilibrium backbone dynamics over nine orders of magnitude in time, from picoseconds to milliseconds, after photolysis of the disulfide bond. We find that the reencounter probability of residues that initially are in close contact decreases with time following an unusual power law that persists over the full time range and is independent of the primary sequence. Model simulations show that this power law arises from subdiffusional motion, indicating a wide distribution of trapping times in local minima of the energy landscape, and enable us to quantify the roughness of the energy landscape (4–5 kBT). Surprisingly, even under denaturing conditions, the energy landscape remains highly rugged with deep traps (>20 kBT) that result from multiple nonnative interactions and are sufficient for trapping on the millisecond timescale. Finally, we suggest that the subdiffusional motion of the protein backbone found here may promote rapid folding of proteins with low contact order by enhancing contact formation between nearby residues. PMID:23150572

Magnetic to magnetic and kinetic to magnetic energy transfers at the top of the Earth's core

NASA Astrophysics Data System (ADS)

Huguet, Ludovic; Amit, Hagay; Alboussière, Thierry

2016-11-01

We develop the theory for the magnetic to magnetic and kinetic to magnetic energy transfer between different spherical harmonic degrees due to the interaction of fluid flow and radial magnetic field at the top of the Earth's core. We show that non-zero secular variation of the total magnetic energy could be significant and may provide evidence for the existence of stretching secular variation, which suggests the existence of radial motions at the top of the Earth's core-whole core convection or MAC waves. However, the uncertainties of the small scales of the geomagnetic field prevent a definite conclusion. Combining core field and flow models we calculate the detailed magnetic to magnetic and kinetic to magnetic energy transfer matrices. The magnetic to magnetic energy transfer shows a complex behaviour with local and non-local transfers. The spectra of magnetic to magnetic energy transfers show clear maxima and minima, suggesting an energy cascade. The kinetic to magnetic energy transfers, which are much weaker due to the weak poloidal flow, are either local or non-local between degree one and higher degrees. The patterns observed in the matrices resemble energy transfer patterns that are typically found in 3-D MHD numerical simulations.
Free energy calculations of short peptide chains using Adaptively Biased Molecular Dynamics

NASA Astrophysics Data System (ADS)

Karpusenka, Vadzim; Babin, Volodymyr; Roland, Christopher; Sagui, Celeste

2008-10-01

We performed a computational study of monomer peptides composed of methionine, alanine, leucine, glutamate, lysine (all amino acids with a helix-forming propensities); and proline, glycine tyrosine, serine, arginine (which all have poor helix-forming propensities). The free energy landscapes as a function of the handedness and radius of gyration have been calculated using the recently introduced Adaptively Biased Molecular Dynamics (ABMD) method, combined with replica exchange, multiple walkers, and post-processing Umbrella Correction (UC). Minima that correspond to some of the left- and right-handed 310-, α- and π-helixes were identified by secondary structure assignment methods (DSSP, Stride). The resulting free energy surface (FES) and the subsequent steered molecular dynamics (SMD) simulation results are in agreement with the empirical evidence of preferred secondary structures for the peptide chains considered.
Multibeam 3D Underwater SLAM with Probabilistic Registration.

PubMed

Palomer, Albert; Ridao, Pere; Ribas, David

2016-04-20

This paper describes a pose-based underwater 3D Simultaneous Localization and Mapping (SLAM) using a multibeam echosounder to produce high consistency underwater maps. The proposed algorithm compounds swath profiles of the seafloor with dead reckoning localization to build surface patches (i.e., point clouds). An Iterative Closest Point (ICP) with a probabilistic implementation is then used to register the point clouds, taking into account their uncertainties. The registration process is divided in two steps: (1) point-to-point association for coarse registration and (2) point-to-plane association for fine registration. The point clouds of the surfaces to be registered are sub-sampled in order to decrease both the computation time and also the potential of falling into local minima during the registration. In addition, a heuristic is used to decrease the complexity of the association step of the ICP from O(n2) to O(n) . The performance of the SLAM framework is tested using two real world datasets: First, a 2.5D bathymetric dataset obtained with the usual down-looking multibeam sonar configuration, and second, a full 3D underwater dataset acquired with a multibeam sonar mounted on a pan and tilt unit.
Empirical Model of the Location of the Main Ionospheric Trough

NASA Astrophysics Data System (ADS)

Deminov, M. G.; Shubin, V. N.

2018-05-01

The empirical model of the location of the main ionospheric trough (MIT) is developed based on an analysis of data from CHAMP satellite measured at the altitudes of 350-450 km during 2000-2007; the model is presented in the form of the analytical dependence of the invariant latitude of the trough minimum Φm on the magnetic local time (MLT), the geomagnetic activity, and the geographical longitude for the Northern and Southern Hemispheres. The time-weighted average index Kp(τ), the coefficient of which τ = 0.6 is determined by the requirement of the model minimum deviation from experimental data, is used as an indicator of geomagnetic activity. The model has no limitations, either in local time or geomagnetic activity. However, the initial set of MIT minima mainly contains data dealing with an interval of 16-08 MLT for Kp(τ) < 6; therefore, the model is rather qualitative outside this interval. It is also established that (a) the use of solar local time (SLT) instead of MLT increases the model error no more than by 5-10%; (b) the amplitude of the longitudinal effect at the latitude of MIT minimum in geomagnetic (invariant) coordinates is ten times lower than that in geographical coordinates.
Estimating cellular parameters through optimization procedures: elementary principles and applications.

PubMed

Kimura, Akatsuki; Celani, Antonio; Nagao, Hiromichi; Stasevich, Timothy; Nakamura, Kazuyuki

2015-01-01

Construction of quantitative models is a primary goal of quantitative biology, which aims to understand cellular and organismal phenomena in a quantitative manner. In this article, we introduce optimization procedures to search for parameters in a quantitative model that can reproduce experimental data. The aim of optimization is to minimize the sum of squared errors (SSE) in a prediction or to maximize likelihood. A (local) maximum of likelihood or (local) minimum of the SSE can efficiently be identified using gradient approaches. Addition of a stochastic process enables us to identify the global maximum/minimum without becoming trapped in local maxima/minima. Sampling approaches take advantage of increasing computational power to test numerous sets of parameters in order to determine the optimum set. By combining Bayesian inference with gradient or sampling approaches, we can estimate both the optimum parameters and the form of the likelihood function related to the parameters. Finally, we introduce four examples of research that utilize parameter optimization to obtain biological insights from quantified data: transcriptional regulation, bacterial chemotaxis, morphogenesis, and cell cycle regulation. With practical knowledge of parameter optimization, cell and developmental biologists can develop realistic models that reproduce their observations and thus, obtain mechanistic insights into phenomena of interest.
Autonomous Modelling of X-ray Spectra Using Robust Global Optimization Methods

NASA Astrophysics Data System (ADS)

Rogers, Adam; Safi-Harb, Samar; Fiege, Jason

2015-08-01

The standard approach to model fitting in X-ray astronomy is by means of local optimization methods. However, these local optimizers suffer from a number of problems, such as a tendency for the fit parameters to become trapped in local minima, and can require an involved process of detailed user intervention to guide them through the optimization process. In this work we introduce a general GUI-driven global optimization method for fitting models to X-ray data, written in MATLAB, which searches for optimal models with minimal user interaction. We directly interface with the commonly used XSPEC libraries to access the full complement of pre-existing spectral models that describe a wide range of physics appropriate for modelling astrophysical sources, including supernova remnants and compact objects. Our algorithm is powered by the Ferret genetic algorithm and Locust particle swarm optimizer from the Qubist Global Optimization Toolbox, which are robust at finding families of solutions and identifying degeneracies. This technique will be particularly instrumental for multi-parameter models and high-fidelity data. In this presentation, we provide details of the code and use our techniques to analyze X-ray data obtained from a variety of astrophysical sources.
Minimizing Cache Misses Using Minimum-Surface Bodies

NASA Technical Reports Server (NTRS)

Frumkin, Michael; VanderWijngaart, Rob; Biegel, Bryan (Technical Monitor)

2002-01-01

A number of known techniques for improving cache performance in scientific computations involve the reordering of the iteration space. Some of these reorderings can be considered as coverings of the iteration space with the sets having good surface-to-volume ratio. Use of such sets reduces the number of cache misses in computations of local operators having the iteration space as a domain. First, we derive lower bounds which any algorithm must suffer while computing a local operator on a grid. Then we explore coverings of iteration spaces represented by structured and unstructured grids which allow us to approach these lower bounds. For structured grids we introduce a covering by successive minima tiles of the interference lattice of the grid. We show that the covering has low surface-to-volume ratio and present a computer experiment showing actual reduction of the cache misses achieved by using these tiles. For planar unstructured grids we show existence of a covering which reduces the number of cache misses to the level of structured grids. On the other hand, we present a triangulation of a 3-dimensional cube such that any local operator on the corresponding grid has significantly larger number of cache misses than a similar operator on a structured grid.
A TRMM Microwave Radiometer Rain Rate Estimation Method with Convective and Stratiform Discrimination

NASA Technical Reports Server (NTRS)

Prabhakara, C.; Iacovazzi, R., Jr.; Weinman, J. A.; Dalu, G.

1999-01-01

Tropical Rainfall Measuring Mission (TRMM) Microwave Imager (TMI) radiometer brightness temperature data in the 85 GHz channel (T85) reveal distinct local minima (T85min) in a regional map containing a Mesoscale Convective System (MCS). This is because of relatively small footprint size (approximately 5.5 km) and strong extinction properties in this channel of the TMI. A map of surface rain rate for that region, deduced from simultaneous measurements made by the Precipitation Radar (PR) on board the TRMM satellite, reveals that these T85(sub min), produced by scattering, correspond to local PR rain maxima. Utilizing the PR rain rate map as a guide, we infer empirically from TMI data the presence of three different kinds of thunderstorms or Cbs. These Cbs are classified as young, mature, and decaying types, and are assumed to have a scale of about 20 km on the average. Two parameters are used to classify these three kinds of Cbs based on the T85 data: a) the magnitude of scattering depression deduced from local T85(sub min) and b) the mean horizontal gradient of T85 around such minima. Knowing the category of a given Cb, we can estimate the rain rate associated with it. Such estimation is done with the help of relationships linking T85min to rain rate in each Cb type. Similarly, a weak background rain rate in all the areas where T85 is less than 260 K is deduced with another relationship linking T85 to rain rate. In our rain retrieval model, this background rain constitutes stratiform rain where the Cbs are absent. Initially, these relationships are optimized or tuned utilizing the PR and TMI data of a few MCS events. After such tuning, the model is applied to independent MCS cases. The areal distribution of light (1-10 mm/hr), moderate (10-20 mm/hr), and intense (>= 20 mm/hr) rain rates are retrieved satisfactorily. Accuracy in the estimates of the light, moderate, and intense rain areas and the mean rain rates associated with such areas in these independent MCS cases is on the average about 15 %. Taking advantage of this ability of our retrieval method, one could derive the latent heat input into the atmosphere over the 760 km wide swath of the TMI radiometer in the tropics.
Basics of SAR Polarimetry II

DTIC Science & Technology

2007-02-01

on the Poincare sphere are considered, which reduces to 3K ε for the mono-static reciprocal case. It plays an essential role in Czyz’s alternate...from above derivations that the co-pol-null minima ’ 1cn ρ and ’ 2cn ρ lie in a plane spanned by the co-pol-maxima (cross-pol-minima) and the ...maxima ( 2211 , xncmxncm ρρρρ == ) and the pair ( S1, S2 ) of cross-pol maxima ( ’ 2,1xm ρ ) lie in one main cross-sectional plane of the
Energy as a witness of multipartite entanglement in chains of arbitrary spins

NASA Astrophysics Data System (ADS)

Troiani, F.; Siloi, I.

2012-09-01

We develop a general approach for deriving the energy minima of biseparable states in chains of arbitrary spins s, and we report numerical results for spin values s≤5/2 (with N≤8). The minima provide a set of threshold values for exchange energy that allow us to detect different degrees of multipartite entanglement in one-dimensional spin systems. We finally demonstrate that the Heisenberg exchange Hamiltonian of N spins has a nondegenerate N-partite entangled ground state, and it can thus witness such correlations in all finite spin chains.
The new approach for infrared target tracking based on the particle filter algorithm

NASA Astrophysics Data System (ADS)

Sun, Hang; Han, Hong-xia

2011-08-01

Target tracking on the complex background in the infrared image sequence is hot research field. It provides the important basis in some fields such as video monitoring, precision, and video compression human-computer interaction. As a typical algorithms in the target tracking framework based on filtering and data connection, the particle filter with non-parameter estimation characteristic have ability to deal with nonlinear and non-Gaussian problems so it were widely used. There are various forms of density in the particle filter algorithm to make it valid when target occlusion occurred or recover tracking back from failure in track procedure, but in order to capture the change of the state space, it need a certain amount of particles to ensure samples is enough, and this number will increase in accompany with dimension and increase exponentially, this led to the increased amount of calculation is presented. In this paper particle filter algorithm and the Mean shift will be combined. Aiming at deficiencies of the classic mean shift Tracking algorithm easily trapped into local minima and Unable to get global optimal under the complex background. From these two perspectives that "adaptive multiple information fusion" and "with particle filter framework combining", we expand the classic Mean Shift tracking framework .Based on the previous perspective, we proposed an improved Mean Shift infrared target tracking algorithm based on multiple information fusion. In the analysis of the infrared characteristics of target basis, Algorithm firstly extracted target gray and edge character and Proposed to guide the above two characteristics by the moving of the target information thus we can get new sports guide grayscale characteristics and motion guide border feature. Then proposes a new adaptive fusion mechanism, used these two new information adaptive to integrate into the Mean Shift tracking framework. Finally we designed a kind of automatic target model updating strategy to further improve tracking performance. Experimental results show that this algorithm can compensate shortcoming of the particle filter has too much computation, and can effectively overcome the fault that mean shift is easy to fall into local extreme value instead of global maximum value .Last because of the gray and fusion target motion information, this approach also inhibit interference from the background, ultimately improve the stability and the real-time of the target track.
Balancing the Role of Priors in Multi-Observer Segmentation Evaluation

PubMed Central

Huang, Xiaolei; Wang, Wei; Lopresti, Daniel; Long, Rodney; Antani, Sameer; Xue, Zhiyun; Thoma, George

2009-01-01

Comparison of a group of multiple observer segmentations is known to be a challenging problem. A good segmentation evaluation method would allow different segmentations not only to be compared, but to be combined to generate a “true” segmentation with higher consensus. Numerous multi-observer segmentation evaluation approaches have been proposed in the literature, and STAPLE in particular probabilistically estimates the true segmentation by optimal combination of observed segmentations and a prior model of the truth. An Expectation–Maximization (EM) algorithm, STAPLE’S convergence to the desired local minima depends on good initializations for the truth prior and the observer-performance prior. However, accurate modeling of the initial truth prior is nontrivial. Moreover, among the two priors, the truth prior always dominates so that in certain scenarios when meaningful observer-performance priors are available, STAPLE can not take advantage of that information. In this paper, we propose a Bayesian decision formulation of the problem that permits the two types of prior knowledge to be integrated in a complementary manner in four cases with differing application purposes: (1) with known truth prior; (2) with observer prior; (3) with neither truth prior nor observer prior; and (4) with both truth prior and observer prior. The third and fourth cases are not discussed (or effectively ignored) by STAPLE, and in our research we propose a new method to combine multiple-observer segmentations based on the maximum a posterior (MAP) principle, which respects the observer prior regardless of the availability of the truth prior. Based on the four scenarios, we have developed a web-based software application that implements the flexible segmentation evaluation framework for digitized uterine cervix images. Experiment results show that our framework has flexibility in effectively integrating different priors for multi-observer segmentation evaluation and it also generates results comparing favorably to those by the STAPLE algorithm and the Majority Vote Rule. PMID:20523759
Opportunities and challenges to conserve water on the landscape in snow-dominated forests: The quest for the radiative minima and more...

NASA Astrophysics Data System (ADS)

Link, T. E.; Kumar, M.; Pomeroy, J. W.; Seyednasrollah, B.; Ellis, C. R.; Lawler, R.; Essery, R.

2012-12-01

In mountainous, forested environments, vegetation exerts a strong control on snowcover dynamics that affect ecohydrological processes, streamflow regimes, and riparian health. Snowcover deposition and ablation patterns in forests are controlled by a complex combination of canopy interception processes coupled with radiative and turbulent heat flux patterns related to topographic and canopy cover variations. In seasonal snow environments, snowcover ablation dynamics in forests are dominated by net radiation. Recent research indicates that in small canopy gaps a net radiation minima relative to both open and forested environments can occur, but depends strongly on solar angle, gap size, slope, canopy height and stem density. The optimal gap size to minimize radiation to snow was estimated to have a diameter between 1 and 2 times the surrounding vegetation height. Physically-based snowmelt simulations indicate that gaps may increase SWE and desynchronize snowmelt by approximately 3 weeks between north and south facing slopes, relative to undisturbed forests. On east and west facing slopes, small gaps cause melt to be slightly delayed relative to intact forests, and have a minimal effect on melt synchronicity between slopes. Recent research focused on canopy thinning also indicates that a net radiation minima occurs in canopies of intermediate densities. Physically-based radiative transfer simulations using a discrete tree-based model indicate that in mid-latitude level forests, the annually-integrated radiative minima occurs at a tree spacing of 2.65 relative to the canopy height. The radiative minima was found to occur in denser forests on south-facing slopes and sparser forests on north-facing slopes. The radiative minimums in thinned forests are controlled by solar angle, crown geometry and density, tree spacing, slope, and aspect. These results indicate that both gap and homogeneous forest thinning may be used to reduce snowmelt rates or alter melt synchronicity, but the exact configuration will be highly spatially variable. Development of management strategies to conserve water on the landscape to enhance forest and riparian health in a changing climate must also rigorously evaluate the effects of canopy thinning and specific hydrometeorological conditions on net radiation, turbulent fluxes, and snow interception processes.
Ab Initio and Analytic Intermolecular Potentials for Ar–CH3OH

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

Tasic, Uros; Alexeev, Yuri; Vayner, Grigoriy

2006-09-20

Ab initio calculations at the CCSD(T)/aug-cc-pVTZ level of theory were used to characterize the Ar–CH₃y6tOH intermolecular potential energy surface (PES). Potential energy curves were calculated for four different Ar + CH₃OH orientations and used to derive an analytic function for the intermolecular PES. A sum of Ar–C, Ar–O, Ar–H(C), and Ar–H(O) two-body potentials gives an excellent fit to these potential energy curves up to 100 kcal mol¯¹, and adding an additional r¯¹n term to the Buckingham two-body potential results in only a minor improvement in the fit. Three Ar–CH₃OH van der Waals minima were found from the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ calculations. Themore » structure of the global minimum is in overall good agreement with experiment (X.-C. Tan, L. Sun and R. L. Kuczkowski, J. Mol. Spectrosc., 1995, 171, 248). It is T-shaped with the hydroxyl H-atom syn with respect to Ar. Extrapolated to the complete basis set (CBS) limit, the global minimum has a well depth of 0.72 kcal mol¯¹ with basis set superposition error (BSSE) correction. The aug-cc-pVTZ basis set gives a well depth only 0.10 kcal mol¯¹ smaller than this value. The well depths of the other two minima are within 0.16 kcal mol¯¹ of the global minimum. The analytic Ar–CH₃OH intermolecular potential also identifies these three minima as the only van der Waals minima and the structures predicted by the analytic potential are similar to the ab initio structures. The analytic potential identifies the same global minimum and the predicted well depths for the minima are within 0.05 kcal mol¯1 of the ab initio values. Combining this Ar–CH₃OH intermolecular potential with a potential for a OH-terminated alkylthiolate self-assembled monolayer surface (i.e., HO-SAM) provides a potential to model Ar + HO-SAM collisions.« less
MONSS: A multi-objective nonlinear simplex search approach

NASA Astrophysics Data System (ADS)

Zapotecas-Martínez, Saúl; Coello Coello, Carlos A.

2016-01-01

This article presents a novel methodology for dealing with continuous box-constrained multi-objective optimization problems (MOPs). The proposed algorithm adopts a nonlinear simplex search scheme in order to obtain multiple elements of the Pareto optimal set. The search is directed by a well-distributed set of weight vectors, each of which defines a scalarization problem that is solved by deforming a simplex according to the movements described by Nelder and Mead's method. Considering an MOP with n decision variables, the simplex is constructed using n+1 solutions which minimize different scalarization problems defined by n+1 neighbor weight vectors. All solutions found in the search are used to update a set of solutions considered to be the minima for each separate problem. In this way, the proposed algorithm collectively obtains multiple trade-offs among the different conflicting objectives, while maintaining a proper representation of the Pareto optimal front. In this article, it is shown that a well-designed strategy using just mathematical programming techniques can be competitive with respect to the state-of-the-art multi-objective evolutionary algorithms against which it was compared.
Evaluation of a Pair-Wise Conflict Detection and Resolution Algorithm in a Multiple Aircraft Scenario

NASA Technical Reports Server (NTRS)

Carreno, Victor A.

2002-01-01

The KB3D algorithm is a pairwise conflict detection and resolution (CD&R) algorithm. It detects and generates trajectory vectoring for an aircraft which has been predicted to be in an airspace minima violation within a given look-ahead time. It has been proven, using mechanized theorem proving techniques, that for a pair of aircraft, KB3D produces at least one vectoring solution and that all solutions produced are correct. Although solutions produced by the algorithm are mathematically correct, they might not be physically executable by an aircraft or might not solve multiple aircraft conflicts. This paper describes a simple solution selection method which assesses all solutions generated by KB3D and determines the solution to be executed. The solution selection method and KB3D are evaluated using a simulation in which N aircraft fly in a free-flight environment and each aircraft in the simulation uses KB3D to maintain separation. Specifically, the solution selection method filters KB3D solutions which are procedurally undesirable or physically not executable and uses a predetermined criteria for selection.
Reinterpreting the Anomalous Mole Fraction Effect: The Ryanodine Receptor Case Study

PubMed Central

Gillespie, Dirk; Giri, Janhavi; Fill, Michael

2009-01-01

Abstract The origin of the anomalous mole fraction effect (AMFE) in calcium channels is explored with a model of the ryanodine receptor. This model predicted and experiments verified new AMFEs in the cardiac isoform. In mole fraction experiments, conductance is measured in mixtures of ion species X and Y as their relative amounts (mole fractions) vary. This curve can have a minimum (an AMFE). The traditional interpretation of the AMFE is that multiple interacting ions move through the pore in a single file. Mole fraction curves without minima (no AMFEs) are generally interpreted as X displacing Y from the pore in a proportion larger than its bath mole fraction (preferential selectivity). We find that the AMFE is also caused by preferential selectivity of X over Y, if X and Y have similar conductances. This is a prediction applicable to any channel and provides a fundamentally different explanation of the AMFE that does not require single filing or multiple occupancy: preferential selectivity causes the resistances to current flow in the baths, channel vestibules, and selectivity filter to change differently with mole fraction, and produce the AMFE. PMID:19843453
Time and Space Resolved High Harmonic Imaging of Electron Tunnelling from Molecules

NASA Astrophysics Data System (ADS)

Smirnova, O.

2009-05-01

High harmonic generation in intense laser fields carries the promise of combining sub-Angstrom spatial and attosecond temporal resolution of electronic structures and dynamics in molecules, see e.g. [1-3]. High harmonic emission occurs when an electron detached from a molecule by an intense laser field recombines with the parent ion [4]. Similar to Young's double-slit experiment, recombination to several ``lobes'' of the same molecular orbital can produce interference minima and maxima in harmonic intensities [1]. These minima (maxima) carry structural information -- they occur when the de-Broglie wavelength of the recombining electron matches distances between the centers. We demonstrate both theoretically and experimentally that amplitude minima (maxima) in the harmonic spectra can also have dynamical origin, reflecting multi-electron dynamics in the molecule. We use high harmonic spectra to record this dynamics and reconstruct the position of the hole left in the molecule after ionization. Experimental data are consistent with the hole starting in different places as the ionization dynamics changes from tunnelling to the multi-photon regime. Importantly, hole localization and subsequent attosecond dynamics are induced even in the tunnelling limit. Thus, even ``static'' tunnelling induced by a tip of a tunnelling microscope will generate similar attosecond dynamics in a sample. We anticipate that our approach will become standard in disentangling spatial and temporal information from high harmonic spectra of molecules.[4pt] In collaboration with Serguei Patchkovskii, National Research Council, 100 Sussex Drive, Ottawa, Ontario K1A 0R6, Canada; Yann Mairesse, NRC Canada and CELIA, Universit'e Bordeaux I, UMR 5107 (CNRS, Bordeaux 1, CEA), 351 Cours de la Lib'eration, 33405 Talence Cedex, France; Nirit Dudovich, NRC Canada and Department of Physics of Complex Systems, Weizmann Institute of Science, Rehovot 76100, Israel; David Villeneuve, Paul Corkum, NRC Canada; and Misha Yu. Ivanov, NRC Canada and Imperial College of Science, Technology and Medicine, London SW7 2BW, United Kingdom. [4pt] [1] Lein, M., et al. Phys. Rev. Lett. 88, 183903 (2002).[0pt] [2] Itatani, J. et al. Nature 432, 834 (2004).[0pt] [3] Baker, S. et al Science 312, 424 (2006).[0pt] [4] Corkum, P. B.Phys. Rev. Lett. 71, 1994 (1993).
Implementing Badhwar-O'Neill Galactic Cosmic Ray Model for the Analysis of Space Radiation Exposure

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; O'Neill, Patrick M.; Slaba, Tony C.

2014-01-01

For the analysis of radiation risks to astronauts and planning exploratory space missions, accurate energy spectrum of galactic cosmic radiation (GCR) is necessary. Characterization of the ionizing radiation environment is challenging because the interplanetary plasma and radiation fields are modulated by solar disturbances and the radiation doses received by astronauts in interplanetary space are likewise influenced. A model of the Badhwar-O'Neill 2011 (BO11) GCR environment, which is represented by GCR deceleration potential theta, has been derived by utilizing all of the GCR measurements from balloons, satellites, and the newer NASA Advanced Composition Explorer (ACE). In the BO11 model, the solar modulation level is derived from the mean international sunspot numbers with time-delay, which has been calibrated with actual flight instrument measurements to produce better GCR flux data fit during solar minima. GCR fluxes provided by the BO11 model were compared with various spacecraft measurements at 1 AU, and further comparisons were made for the tissue equivalent proportional counters measurements at low Earth orbits using the high-charge and energy transport (HZETRN) code and various GCR models. For the comparison of the absorbed dose and dose equivalent calculations with the measurements by Radiation Assessment Detector (RAD) at Gale crater on Mars, the intensities and energies of GCR entering the heliosphere were calculated by using the BO11 model, which accounts for time-dependent attenuation of the local interstellar spectrum of each element. The BO11 model, which has emphasized for the last 24 solar minima, showed in relatively good agreement with the RAD data for the first 200 sols, but it was resulted in to be less well during near the solar maximum of solar cycle 24 due to subtleties in the changing heliospheric conditions. By performing the error analysis of the BO11 model and the optimization in reducing overall uncertainty, the resultant BO13 model corrects the fit at solar maxima as well as being accurate at solar minima. The BO13 model is implemented to the NASA Space Cancer Risk model for the assessment of radiation risks. Overall cumulative probability distribution of solar modulation parameters represents the percentile rank of the average interplanetary GCR environment, and the probabilistic radiation risks can be assessed for various levels of GCR environment to support mission design and operational planning for future manned space exploration missions.
Quantum dynamics of the vibrations of helium bound to the nanosurface of a large planar organic molecule: phthalocyanine . He van der Waals complex.

PubMed

Gibbons, Brittney R; Xu, Minzhong; Bacić, Zlatko

2009-04-23

We report rigorous quantum three-dimensional calculations of highly excited intermolecular vibrational states of the van der Waals (vdW) complex phthalocyanine.He (Pc.He). The Pc molecule was treated as rigid and the intermolecular potential energy surface (IPES) was represented as a sum of atom-atom Lennard-Jones pair potentials. The IPES has four equivalent global minima on the diagonals of the square-shaped Pc, inside its five-membered rings, and four slightly shallower local minima between them, creating a distinctive corrugation pattern of the molecular nanosurface. The vdW vibrational states analyzed in this work extend to about two-thirds of the well depth of the IPES. For the assignment of the in-plane (xy) vdW vibrational excitations it was necessary to resort to two sets of quantum numbers, the Cartesian quantum numbers [nu(x), nu(y)] and the quantum numbers (v, l) of the 2D isotropic oscillator, depending on the nodal structure and the symmetry of the wave functions. The delocalization of the He atom parallel to the molecular surface is large already in the ground vdW state. It increases rapidly with the number of quanta in the in-plane vdW vibrations, with the maximum root-mean-square amplitudes Deltax and Deltay of about 7 au at the excitation energies around 40 cm(-1). The wave functions of the highly excited states tend to be delocalized over the entire nanosurface and often have a square shape, reflecting that of the substrate.

Tidal effects in differentiated viscoelastic bodies: a numerical approach

NASA Astrophysics Data System (ADS)

Walterová, M.; Běhounková, M.

2017-09-01

The majority of confirmed terrestrial exoplanets orbits close to their host stars and their evolution was likely altered by tidal interaction. Nevertheless, due to their viscoelastic properties on the tidal frequencies, their response cannot be described exactly by standardly employed constant-lag models. We therefore introduce a tidal model based on the numerical evaluation of a continuum mechanics problem describing the deformation of viscoelastic (Maxwell or Andrade) planetary mantles subjected to external force. We apply the method on a model Earth-size planet orbiting a low-mass star and study the effect of the orbital eccentricity, the mantle viscosity and the chosen rheology on the tidal dissipation, the complex Love numbers and the tidal torque. The number of stable spin states (i.e., zero tidal torque) grows with increasing mantle viscosity, similarly to the analytical model of Correia et al. (Astron Astrophys 571:A50, 2014) for homogeneous bodies. This behavior is only slightly influenced by the rheology used. Similarly, the Love numbers do not distinctly depend on the considered rheological model. The increase in viscosity affects the amplitude of their variations. The tidal heating described by the Maxwell rheology attains local minima associated with low spin-orbit resonances, with depth and shape depending on both the eccentricity and the viscosity. For the Andrade rheology, the minima at low resonances are very shallow and the tidal heating for all viscosities resembles a "fluid limit." The tidal heating is the quantity influenced the most by the rheology, having thus possible impact on the internal thermal evolution.
Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F2, Cl2, and Br2.

PubMed

Berg, Matthias; Accardi, Antonio; Paulus, Beate; Schmidt, Burkhard

2014-08-21

The present work is concerned with the weak interactions between hydrogen and halogen molecules, i.e., the interactions of pairs H2-X2 with X = F, Cl, Br, which are dominated by dispersion and quadrupole-quadrupole forces. The global minimum of the four-dimensional (4D) coupled cluster with singles and doubles and perturbative triples (CCSD(T)) pair potentials is always a T shaped structure where H2 acts as the hat of the T, with well depths (De) of 1.3, 2.4, and 3.1 kJ/mol for F2, Cl2, and Br2, respectively. MP2/AVQZ results, in reasonable agreement with CCSD(T) results extrapolated to the basis set limit, are used for detailed scans of the potentials. Due to the large difference in the rotational constants of the monomers, in the adiabatic approximation, one can solve the rotational Schrödinger equation for H2 in the potential of the X2 molecule. This yields effective two-dimensional rotationally adiabatic potential energy surfaces where pH2 and oH2 are point-like particles. These potentials for the H2-X2 complexes have global and local minima for effective linear and T-shaped complexes, respectively, which are separated by 0.4-1.0 kJ/mol, where oH2 binds stronger than pH2 to X2, due to higher alignment to minima structures of the 4D-pair potential. Further, we provide fits of an analytical function to the rotationally adiabatic potentials.
Investigations of the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies.

PubMed

Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

2017-03-05

The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species. Copyright © 2016 Elsevier B.V. All rights reserved.
Were multiple stressors a 'perfect storm' for northern Gulf of Mexico bottlenose dolphins (Tursiops truncatus) in 2011?

PubMed

Carmichael, Ruth H; Graham, William M; Aven, Allen; Worthy, Graham; Howden, Stephan

2012-01-01

An unusual number of near term and neonatal bottlenose dolphin (Tursiops truncatus) mortalities occurred in the northern Gulf of Mexico (nGOM) in 2011, during the first calving season after two well documented environmental perturbations; sustained cold weather in 2010 and the Deepwater Horizon oil spill (DWHOS). Preceding the stranding event, large volumes of cold freshwater entered the nGOM due to unusually large snowmelt on the adjacent watershed, providing a third potential stressor. We consider the possibility that this extreme cold and freshwater event contributed to the pattern of perinatal dolphin strandings along the nGOM coast. During the 4-month period starting January 2011, 186 bottlenose dolphins, including 46% perinatal calves (nearly double the percentage for the same time period from 2003-2010) washed ashore from Louisiana to western Florida. Comparison of the frequency distribution of strandings to flow rates and water temperature at a monitoring buoy outside Mobile Bay, Alabama (the 4(th) largest freshwater drainage in the U.S.) and along the nGOM coast showed that dolphin strandings peaked in Julian weeks 5, 8, and 12 (February and March), following water temperature minima by 2-3 weeks. If dolphin condition was already poor due to depleted food resources, bacterial infection, or other factors, it is plausible that the spring freshet contributed to the timing and location of the unique stranding event in early 2011. These data provide strong observational evidence to assess links between the timing of the DWHOS, other local environmental stressors, and mortality of a top local predator. Targeted analyses of tissues from stranded dolphins will be essential to define a cause of death, and our findings highlight the importance of considering environmental data along with biological samples to interpret stranding patterns during and after an unusual mortality event.
Contrasts between chemical and physical estimates of baseflow help discern multiple sources of water contributing to rivers

NASA Astrophysics Data System (ADS)

Cartwright, I.; Gilfedder, B.; Hofmann, H.

2013-05-01

This study compares geochemical and physical methods of estimating baseflow in the upper reaches of the Barwon River, southeast Australia. Estimates of baseflow from physical techniques such as local minima and recursive digital filters are higher than those based on chemical mass balance using continuous electrical conductivity (EC). Between 2001 and 2011 the baseflow flux calculated using chemical mass balance is between 1.8 × 103 and 1.5 × 104 ML yr-1 (15 to 25% of the total discharge in any one year) whereas recursive digital filters yield baseflow fluxes of 3.6 × 103 to 3.8 × 104 ML yr-1 (19 to 52% of discharge) and the local minimum method yields baseflow fluxes of 3.2 × 103 to 2.5 × 104 ML yr-1 (13 to 44% of discharge). These differences most probably reflect how the different techniques characterise baseflow. Physical methods probably aggregate much of the water from delayed sources as baseflow. However, as many delayed transient water stores (such as bank return flow or floodplain storage) are likely to be geochemically similar to surface runoff, chemical mass balance calculations aggregate them with the surface runoff component. The mismatch between geochemical and physical estimates is greatest following periods of high discharge in winter, implying that these transient stores of water feed the river for several weeks to months. Consistent with these interpretations, modelling of bank storage indicates that bank return flows provide water to the river for several weeks after flood events. EC vs. discharge variations during individual flow events also imply that an inflow of low EC water stored within the banks or on the floodplain occurs as discharge falls. The joint use of physical and geochemical techniques allows a better understanding of the different components of water that contribute to river flow, which is important for the management and protection of water resources.
Dynamic Inertia Weight Binary Bat Algorithm with Neighborhood Search

PubMed Central

2017-01-01

Binary bat algorithm (BBA) is a binary version of the bat algorithm (BA). It has been proven that BBA is competitive compared to other binary heuristic algorithms. Since the update processes of velocity in the algorithm are consistent with BA, in some cases, this algorithm also faces the premature convergence problem. This paper proposes an improved binary bat algorithm (IBBA) to solve this problem. To evaluate the performance of IBBA, standard benchmark functions and zero-one knapsack problems have been employed. The numeric results obtained by benchmark functions experiment prove that the proposed approach greatly outperforms the original BBA and binary particle swarm optimization (BPSO). Compared with several other heuristic algorithms on zero-one knapsack problems, it also verifies that the proposed algorithm is more able to avoid local minima. PMID:28634487
Dynamic Inertia Weight Binary Bat Algorithm with Neighborhood Search.

PubMed

Huang, Xingwang; Zeng, Xuewen; Han, Rui

2017-01-01

Binary bat algorithm (BBA) is a binary version of the bat algorithm (BA). It has been proven that BBA is competitive compared to other binary heuristic algorithms. Since the update processes of velocity in the algorithm are consistent with BA, in some cases, this algorithm also faces the premature convergence problem. This paper proposes an improved binary bat algorithm (IBBA) to solve this problem. To evaluate the performance of IBBA, standard benchmark functions and zero-one knapsack problems have been employed. The numeric results obtained by benchmark functions experiment prove that the proposed approach greatly outperforms the original BBA and binary particle swarm optimization (BPSO). Compared with several other heuristic algorithms on zero-one knapsack problems, it also verifies that the proposed algorithm is more able to avoid local minima.
Puckering transitions in cyclohexane: Revisited

NASA Astrophysics Data System (ADS)

Kang, Young Kee; Park, Hae Sook

2018-06-01

The interconversion pathways along the puckering transitions in cyclohexane were explored on the two-dimensional projection of the Cremer-Pople sphere using DFT methods and the CCSD(T), MP2, and dispersion-corrected DFT methods with various basis sets were assessed for the relative energies of local minima and transition states for the representative puckering transition pathways. The ωB97X-D/cc-pVTZ and ωB97X-D/def2-QZVP levels of theory well reproduced the relative energies with RMSD = 0.13 kcal/mol against the CCSD(T)/CBS-limit energies. The calculated activation parameters for chair to twist-boat interconversion of cyclohexane at the ωB97X-D/cc-pVTZ//(PCM) M06-2X/6-31+G(d) level of theory were consistent with the observed values.
Geological criteria and geophysical methods of natural bitumen deposits preparation to the development

NASA Astrophysics Data System (ADS)

Uspensky, B. V.; Borovsky, M. Ya; Vafin, R. F.; Valeeva, S. E.; Mudarisova, R. A.

2018-05-01

The article considers the provisions of the ontogenesis of the following factors in the formation of natural bitumen clusters in the Permian deposits of the Melekesskiy region: genetic, geodynamic, structural and hydrogeological. It is shown that tectonically weakened zones and zones of Neogene incisions development are fixed by high-precision gravimetry in the form of intense local minima of gravity. A favorable factor contributing to the "strengthening" of anomalous geophysical effects is the coincidence of the locations of these geological section heterogeneities in the plan. It is recommended at the stage of experimental-industrial operation a complex of geophysical methods for monitoring the processes of natural bitumen deposits development by means of secondary impact on the formation. High-precision magnetic, thermal and electrical prospecting in various modifications are used.
A quasi-physical algorithm for the structure optimization in an off-lattice protein model.

PubMed

Liu, Jing-Fa; Huang, Wen-Qi

2006-02-01

In this paper, we study an off-lattice protein AB model with two species of monomers, hydrophobic and hydrophilic, and present a heuristic quasi-physical algorithm. First, by elaborately simulating the movement of the smooth solids in the physical world, we find low-energy conformations for a given monomer chain. A subsequent off-trap strategy is then proposed to trigger a jump for a stuck situation in order to get out of the local minima. The algorithm has been tested in the three-dimensional AB model for all sequences with lengths of 13-55 monomers. In several cases, we renew the putative ground state energy values. The numerical results show that the proposed methods are very promising for finding the ground states of proteins.
On the Circulation Manifold for Two Adjacent Lifting Sections

NASA Technical Reports Server (NTRS)

Zannetti, Luca; Iollo, Angelo

1998-01-01

The circulation functional relative to two adjacent lifting sections is studied for two cases. In the first case we consider two adjacent circles. The circulation is computed as a function of the displacement of the secondary circle along the axis joining the two centers and of the angle of attack of the secondary circle, The gradient of such functional is computed by deriving a set of elliptic functions with respect both to their argument and to their Period. In the second case studied, we considered a wing-flap configuration. The circulation is computed by some implicit mappings, whose differentials with respect to the variation of the geometrical configuration in the physical space are found by divided differences. Configurations giving rise to local maxima and minima in the circulation manifold are presented.
Swarm-wavelet based extreme learning machine for finger movement classification on transradial amputees.

PubMed

Anam, Khairul; Al-Jumaily, Adel

2014-01-01

The use of a small number of surface electromyography (EMG) channels on the transradial amputee in a myoelectric controller is a big challenge. This paper proposes a pattern recognition system using an extreme learning machine (ELM) optimized by particle swarm optimization (PSO). PSO is mutated by wavelet function to avoid trapped in a local minima. The proposed system is used to classify eleven imagined finger motions on five amputees by using only two EMG channels. The optimal performance of wavelet-PSO was compared to a grid-search method and standard PSO. The experimental results show that the proposed system is the most accurate classifier among other tested classifiers. It could classify 11 finger motions with the average accuracy of about 94 % across five amputees.
Bursty, Broadband Electromagnetic Waves Associated with Three-Dimensional Nulls Observed in Turbulent Magnetosheath Reconnection

NASA Technical Reports Server (NTRS)

Adrian, Mark L.; Wendel, D. E.

2012-01-01

We investigate observations of intense bursts of electromagnetic wave energy in association with the thin current layers of turbulent magnetosheath reconnection. These observed emissions - typically detected in the layers immediately outside of the current layer proper - form two distinct types: (i) broadband emissions that extend continuously to lOs of Hertz; and (ii) structured bursts of emitted energy that occur above 80-Hz, often displaying features reminiscent of absorption bands and are observed near the local minima in the magnetic field. We present detailed analyses of these intense bursts of electromagnetic energy and quantify their proximity to X-IO-nulls and magnetic spine connected null pairs, as well as their correlation - if any - to the amount of magnetic energy converted by the process of magnetic reconnection.
Study of the Structural Stability in Intermetallics Using Displacive Transformation Paths

NASA Astrophysics Data System (ADS)

Sob, M.; Wang, L. G.; Vitek, V.

1997-03-01

Relative structural stability of TiAl, FeAl, NiAl and NiTi is studied by investigating displacive phase transformation paths. These include the well known tetragonal (Bain's) and trigonal deformation paths which correspond to large homogeneous straining, and also more complex paths that include the shuffling of atomic planes. The results of full-potential APW total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to some deformation modes. There may or may not be symmetry-dictated energy extrema corresponding to cubic lattices depending on the atomic ordering. However, other energy extrema that are not imposed by symmetry requirements occur along the transformation paths. Configurations corresponding to energy minima may represent metastable structures that can play an important role in interfaces and other extended defects.
Fast detection of the fuzzy communities based on leader-driven algorithm

NASA Astrophysics Data System (ADS)

Fang, Changjian; Mu, Dejun; Deng, Zhenghong; Hu, Jun; Yi, Chen-He

2018-03-01

In this paper, we present the leader-driven algorithm (LDA) for learning community structure in networks. The algorithm allows one to find overlapping clusters in a network, an important aspect of real networks, especially social networks. The algorithm requires no input parameters and learns the number of clusters naturally from the network. It accomplishes this using leadership centrality in a clever manner. It identifies local minima of leadership centrality as followers which belong only to one cluster, and the remaining nodes are leaders which connect clusters. In this way, the number of clusters can be learned using only the network structure. The LDA is also an extremely fast algorithm, having runtime linear in the network size. Thus, this algorithm can be used to efficiently cluster extremely large networks.
Recoil Inversion in the Photodissociation of Carbonyl Sulfide near 234 nm.

PubMed

Sofikitis, Dimitris; Suarez, Jaime; Schmidt, Johan A; Rakitzis, T Peter; Farantos, Stavros C; Janssen, Maurice H M

2017-06-23

We report the observation of recoil inversion of the CO (v=0, J_{CO}=66) state in the UV dissociation of lab-frame oriented carbonyl sulfide (OCS). This state is ejected in the opposite direction with respect to all other (>30) states and in absence of any OCS rotation, thus resulting in spatial filtering of this particular high-J rovibrational state. This inversion is caused by resonances occurring in shallow local minima of the molecular potential, which bring the sulfur closer to the oxygen than the carbon atom, and is a striking example where such subtleties severely modify the photofragment trajectories. The resonant behavior is observed only in the photofragment trajectories and not in their population, showing that stereodynamic measurements from oriented molecules offer an indispensable probe for exploring energy landscapes.
Skeletonization applied to magnetic resonance angiography images

NASA Astrophysics Data System (ADS)

Nystroem, Ingela

1998-06-01

When interpreting and analyzing magnetic resonance angiography images, the 3D overall tree structure and the thickness of the blood vessels are of interest. This shape information may be easier to obtain from the skeleton of the blood vessels. Skeletonization of digital volume objects denotes either reduction to a 2D structure consisting of 3D surfaces, and curves, or reduction to a 1D structure consisting of 3D curves only. Thin elongated objects, such as blood vessels, are well suited for reduction to curve skeletons. Our results indicate that the tree structure of the vascular system is well represented by the skeleton. Positions for possible artery stenoses may be identified by locating local minima in curve skeletons, where the skeletal voxels are labeled with the distance to the original background.
Sculpting bespoke mountains: Determining free energies with basis expansions

NASA Astrophysics Data System (ADS)

Whitmer, Jonathan K.; Fluitt, Aaron M.; Antony, Lucas; Qin, Jian; McGovern, Michael; de Pablo, Juan J.

2015-07-01

The intriguing behavior of a wide variety of physical systems, ranging from amorphous solids or glasses to proteins, is a direct manifestation of underlying free energy landscapes riddled with local minima separated by large barriers. Exploring such landscapes has arguably become one of statistical physics's great challenges. A new method is proposed here for uniform sampling of rugged free energy surfaces. The method, which relies on special Green's functions to approximate the Dirac delta function, improves significantly on existing simulation techniques by providing a boundary-agnostic approach that is capable of mapping complex features in multidimensional free energy surfaces. The usefulness of the proposed approach is established in the context of a simple model glass former and model proteins, demonstrating improved convergence and accuracy over existing methods.
Matrix isolation infrared spectra and photochemistry of hydantoin.

PubMed

Ildiz, Gulce Ogruc; Nunes, Cláudio M; Fausto, Rui

2013-01-31

Hydantoin (C(3)H(4)N(2)O(2), 2,4-imidazolidinedione) was isolated in argon matrix at 10 K and its infrared spectrum and unimolecular photochemistry were investigated. The molecular structure of the compound was studied both at the DFT(B3LYP) and MP2 levels of approximation with valence triple- and quadruple-ζ basis sets (6-311++G(d,p); cc-pVQZ). It was concluded that the minima in the potential energy surfaces of the molecule correspond to C(1) symmetry structures. However, the energy barrier separating the two-equivalent-by-symmetry minima stays below their zero-point energy, which makes the C(s) symmetry structure, which separates the two minima, the experimentally relevant one. The electronic structure of the molecule was studied in detail by performing the Natural Bond Orbital analysis of its electronic configuration within the DFT(B3LYP)/cc-pVQZ space. The infrared spectrum of the matrix isolated compound was fully assigned also with help of the theoretically predicted spectrum. Upon irradiation at λ = 230 nm, matrix-isolated hydantoin was found to photofragment into isocyanic acid, CO, and methylenimine.
The first orbital parameters and period variation of the short-period eclipsing binary AQ Boo

NASA Astrophysics Data System (ADS)

Wang, Shuai; Zhang, Liyun; Pi, Qingfeng; Han, Xianming L.; Zhang, Xiliang; Lu, Hongpeng; Wang, Daimei; Li, TongAn

2016-10-01

We obtained the first VRI CCD light curves of the short-period contact eclipsing binary AQ Boo, which was observed on March 22 and April 19 in 2014 at Xinglong station of National Astronomical Observatories, and on January 20, 21 and February 28 in 2015 at Kunming station of Yunnan Observatories of Chinese Academy of Sciences, China. Using our six newly obtained minima and the minima that other authors obtained previously, we revised the ephemeris of AQ Boo. By fitting the O-C (observed minus calculated) values of the minima, the orbital period of AQ Boo shows a decreasing tendency P˙ = - 1.47(0.17) ×10-7 days/year. We interpret the phenomenon by mass transfer from the secondary (more massive) component to the primary (less massive) one. By using the updated Wilson & Devinney program, we also derived the photometric orbital parameters of AQ Boo for the first time. We conclude that AQ Boo is a near contact binary with a low contact factor of 14.43%, and will become an over-contact system as the mass transfer continues.

Minimum of the order parameter fluctuations of seismicity before major earthquakes in Japan.

PubMed

Sarlis, Nicholas V; Skordas, Efthimios S; Varotsos, Panayiotis A; Nagao, Toshiyasu; Kamogawa, Masashi; Tanaka, Haruo; Uyeda, Seiya

2013-08-20

It has been shown that some dynamic features hidden in the time series of complex systems can be uncovered if we analyze them in a time domain called natural time χ. The order parameter of seismicity introduced in this time domain is the variance of χ weighted for normalized energy of each earthquake. Here, we analyze the Japan seismic catalog in natural time from January 1, 1984 to March 11, 2011, the day of the M9 Tohoku earthquake, by considering a sliding natural time window of fixed length comprised of the number of events that would occur in a few months. We find that the fluctuations of the order parameter of seismicity exhibit distinct minima a few months before all of the shallow earthquakes of magnitude 7.6 or larger that occurred during this 27-y period in the Japanese area. Among the minima, the minimum before the M9 Tohoku earthquake was the deepest. It appears that there are two kinds of minima, namely precursory and nonprecursory, to large earthquakes.
Localization from near-source quasi-static electromagnetic fields

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

Mosher, John Compton

1993-09-01

A wide range of research has been published on the problem of estimating the parameters of electromagnetic and acoustical sources from measurements of signals measured at an array of sensors. In the quasi-static electromagnetic cases examined here, the signal variation from a point source is relatively slow with respect to the signal propagation and the spacing of the array of sensors. As such, the location of the point sources can only be determined from the spatial diversity of the received signal across the array. The inverse source localization problem is complicated by unknown model order and strong local minima. Themore » nonlinear optimization problem is posed for solving for the parameters of the quasi-static source model. The transient nature of the sources can be exploited to allow subspace approaches to separate out the signal portion of the spatial correlation matrix. Decomposition techniques are examined for improved processing, and an adaptation of MUtiple SIgnal Characterization (MUSIC) is presented for solving the source localization problem. Recent results on calculating the Cramer-Rao error lower bounds are extended to the multidimensional problem here. This thesis focuses on the problem of source localization in magnetoencephalography (MEG), with a secondary application to thunderstorm source localization. Comparisons are also made between MEG and its electrical equivalent, electroencephalography (EEG). The error lower bounds are examined in detail for several MEG and EEG configurations, as well as localizing thunderstorm cells over Cape Canaveral and Kennedy Space Center. Time-eigenspectrum is introduced as a parsing technique for improving the performance of the optimization problem.« less
The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

PubMed

Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

2008-01-21

Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view.
Statistical mechanics of neocortical interactions. Derivation of short-term-memory capacity

NASA Astrophysics Data System (ADS)

Ingber, Lester

1984-06-01

A theory developed by the author to describe macroscopic neocortical interactions demonstrates that empirical values of chemical and electrical parameters of synaptic interactions establish several minima of the path-integral Lagrangian as a function of excitatory and inhibitory columnar firings. The number of possible minima, their time scales of hysteresis and probable reverberations, and their nearest-neighbor columnar interactions are all consistent with well-established empirical rules of human short-term memory. Thus, aspects of conscious experience are derived from neuronal firing patterns, using modern methods of nonlinear nonequilibrium statistical mechanics to develop realistic explicit synaptic interactions.
Comparative Magnetic Minima: Characterizing Quiet Times in the Sun and Stars. Symposium of the International Astronomical Union (286th) Held in Mendoza, Argentina on October 3-7, 2011

DTIC Science & Technology

2011-10-01

11:15 – 11:45 Invited Talk – Stars in Magnetic Grand Minima: Where Are They and What Are They Like? Steven Saar (Presentation file) 11:45 – 12:00...of Archaeology and Ancient History, University Rd, Leicester LE1 7RH, United Kingdom IAUS 279 Death of Massive Stars: Supernovae and Gamma-Ray Bursts...of Astronomy & Astrophysics, 525 Davey Lab, University Park, PA 16802, USA IAUS 283 Planetary Nebulae: an Eye to the Future A. MANCHADO, Instituto de
Photometric geodesy of main-belt asteroids. III - Additional lightcurves

NASA Technical Reports Server (NTRS)

Weidenschilling, S. J.; Chapman, C. R.; Davis, D. R.; Greenberg, R.; Levy, D. H.

1990-01-01

A total of 107 complete or partial lightcurves are presented for 59 different asteroids over the 1982-1989 period. Unusual lightcurves with unequal minima and maxima at large amplitudes are preferentially seen for M-type asteroids. Some asteroids, such as 16 Psyche and 201 Penelope, exhibit lightcurves combining large amplitude with very unequal brightness for both maxima and both minima, even at small phase angles. An M-type asteroid is believed to consist of a metal core of a differentiated parent body that has had its rocky mantle completely removed by one or more large impacts.
Derivative, maxima and minima in a graphical context

NASA Astrophysics Data System (ADS)

Rivera-Figueroa, Antonio; Ponce-Campuzano, Juan Carlos

2013-03-01

A deeper learning of the properties and applications of the derivative for the study of functions may be achieved when teachers present lessons within a highly graphic context, linking the geometric illustrations to formal proofs. Each concept is better understood and more easily retained when it is presented and explained visually using graphs. In this article, we explore the conditions of necessity or sufficiency of the criteria for determining the maxima and minima of a function. The implications for the teaching of derivatives and functions in undergraduate courses are discussed in light of our analysis of textbooks.
Photometric geodesy of main-belt asteroids. III. Additional lightcurves

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

Weidenschilling, S.J.; Chapman, C.R.; Davis, D.R.

1990-08-01

A total of 107 complete or partial lightcurves are presented for 59 different asteroids over the 1982-1989 period. Unusual lightcurves with unequal minima and maxima at large amplitudes are preferentially seen for M-type asteroids. Some asteroids, such as 16 Psyche and 201 Penelope, exhibit lightcurves combining large amplitude with very unequal brightness for both maxima and both minima, even at small phase angles. An M-type asteroid is believed to consist of a metal core of a differentiated parent body that has had its rocky mantle completely removed by one or more large impacts. 39 refs.
The Effect of the Ionosphere on Radiowave Signals and Systems Performance Based on Ionospheric Effects Symposium Held on 1-3 May 1990

DTIC Science & Technology

1990-05-03

winter and a minimum in summer ; in contrast, at sunspot maximum the seasonal peaks tend to occur around the equinoxes and the minima in summer . ’riis is...more clearly seen in Figures 4(b) ahnd 4(c). Note that around sunspot maximum the summer noon value may be less than the summer midnight value. (3) The...seasonal variation of the midnight values show summer peaks and winter minima with high values near the peaks of the sunspot cycles and low values
Essential amino acids interacting with flavonoids: A theoretical approach

NASA Astrophysics Data System (ADS)

Codorniu-Hernández, Edelsys; Mesa-Ibirico, Ariel; Hernández-Santiesteban, Richel; Montero-Cabrera, Luis A.; Martínez-Luzardo, Francisco; Santana-Romero, Jorge L.; Borrmann, Tobias; Stohrer, Wolf-D.

The interaction of two flavonoid species (resorcinolic and fluoroglucinolic) with the 20 essential amino acids was studied by the multiple minima hypersurface (MMH) procedures, through the AM1 and PM3 semiempirical methods. Remarkable thermodynamic data related to the properties of the molecular association of these compounds were obtained, which will be of great utility for future investigations concerning the interaction of flavonoids with proteins. These results are compared with experimental and classical force field results reported in the available literature, and new evidences and criteria are shown. The hydrophilic amino acids demonstrated high affinity in the interaction with flavonoid molecules; the complexes with lysine are especially extremely stable. An affinity order for the interaction of both flavonoid species with the essential amino acids is suggested. Our theoretical results are compared with experimental evidence on flavonoid interactions with proteins of biomedical interest.
Computational quest for spherical C12B68 fullerenes with "magic" π-electrons and quasi-planar tetra-coordinated carbon.

PubMed

Li, Fengyu; Jiang, De-en; Chen, Zhongfang

2014-02-01

Inspired by the exciting properties of B80 clusters and the novel chemical bonding of planar tetra-coordinated carbon (ptC), we computationally investigated C12B68 clusters by substituting 12 boron atoms to 12 carbon in the B80 framework. Three types of C12B68 configurations, namely core-shell, boron-trapped and fullerene-like, were examined. The fullerene-like C12B68 clusters are featured with multiple quasi-planar tetra-coordinated carbon moieties; though with "magic" (72) number of electrons, they are not highly aromatic due to the limitations of Hirsch's rule for clusters with more than 50 π electrons. These C12B68 fullerenes are not global minima, but the appreciable HOMO-LUMO gaps, spherical aromaticity, and the thermal stability indicate their reasonable stabilities.
Thermal analysis of fractures at Cerberus Fossae, Mars: Detection of air convection in the porous debris apron

NASA Astrophysics Data System (ADS)

Antoine, R.; Lopez, T.; Baratoux, D.; Rabinowicz, M.; Kurita, K.

2011-08-01

This study investigates the cause of high nighttime temperatures within Cerberus Fossae, a system of fractures affecting the Central Elysium Planitia. The inner parts (walls and floor) of the fractures are up to 40 K warmer than the surrounding plains. However, several temperature profiles exhibit a local temperature minima occurring in the central part of the fractures. We examined first the influence of cooling efficiency at night in the case of a strong reduction of the sky proportion induced by the fracture's geometry. However, the lack of correlation between temperature and sky proportion, calculated from extracted Mars Orbiter Laser Altimeter (MOLA) profiles argues against this hypothesis. Albedo variations were considered but appear to be limited within the fractures, and are generally not correlated with the temperatures. Variations of the thermal properties of bedrocks exposures, debris aprons and sand dunes inferred from high-resolution images do not either correlate with temperature variations within the fractures. As none of these factors taken alone, or combined, can satisfactorily explain the temperature variations within and near the fracture, we suggest that geothermal heat transported by air convection within the porous debris aprons may contribute to explain high temperatures at night and the local minima on the fracture floor. The conditions for the occurrence of the suggested phenomenon and the consequences on the surface temperature are numerically explored. A conservative geothermal gradient of 20 mW/m 2 was used in the simulations, this value being consistent with either inferred lithosphere elastic thicknesses below the shield volcanoes of the Tharsis dome or values predicted from numerical simulations of the thermal evolution of Mars. The model results indicate that temperature differences of 10-20 K between the central and upper parts of the fracture are explained in the case of high Darcy velocities which require high permeability values (5 × 10 -6 m 2). The presence of coarse material composing the debris aprons may explain why this key criteria was met in the context of Cerberus Fossae.
New insights into the folding of a β-sheet miniprotein in a reduced space of collective hydrogen bond variables: application to a hydrodynamic analysis of the folding flow.

PubMed

Kalgin, Igor V; Caflisch, Amedeo; Chekmarev, Sergei F; Karplus, Martin

2013-05-23

A new analysis of the 20 μs equilibrium folding/unfolding molecular dynamics simulations of the three-stranded antiparallel β-sheet miniprotein (beta3s) in implicit solvent is presented. The conformation space is reduced in dimensionality by introduction of linear combinations of hydrogen bond distances as the collective variables making use of a specially adapted principal component analysis (PCA); i.e., to make structured conformations more pronounced, only the formed bonds are included in determining the principal components. It is shown that a three-dimensional (3D) subspace gives a meaningful representation of the folding behavior. The first component, to which eight native hydrogen bonds make the major contribution (four in each beta hairpin), is found to play the role of the reaction coordinate for the overall folding process, while the second and third components distinguish the structured conformations. The representative points of the trajectory in the 3D space are grouped into conformational clusters that correspond to locally stable conformations of beta3s identified in earlier work. A simplified kinetic network based on the three components is constructed, and it is complemented by a hydrodynamic analysis. The latter, making use of "passive tracers" in 3D space, indicates that the folding flow is much more complex than suggested by the kinetic network. A 2D representation of streamlines shows there are vortices which correspond to repeated local rearrangement, not only around minima of the free energy surface but also in flat regions between minima. The vortices revealed by the hydrodynamic analysis are apparently not evident in folding pathways generated by transition-path sampling. Making use of the fact that the values of the collective hydrogen bond variables are linearly related to the Cartesian coordinate space, the RMSD between clusters is determined. Interestingly, the transition rates show an approximate exponential correlation with distance in the hydrogen bond subspace. Comparison with the many published studies shows good agreement with the present analysis for the parts that can be compared, supporting the robust character of our understanding of this "hydrogen atom" of protein folding.
Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

PubMed

Sevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K; Galli, Giulia; Gygi, Francois; de Pablo, Juan J

2018-05-14

We present a seamless coupling of a suite of codes designed to perform advanced sampling simulations, with a first-principles molecular dynamics (MD) engine. As an illustrative example, we discuss results for the free energy and potential surfaces of the alanine dipeptide obtained using both local and hybrid density functionals (DFT), and we compare them with those of a widely used classical force field, Amber99sb. In our calculations, the efficiency of first-principles MD using hybrid functionals is augmented by hierarchical sampling, where hybrid free energy calculations are initiated using estimates obtained with local functionals. We find that the free energy surfaces obtained from classical and first-principles calculations differ. Compared to DFT results, the classical force field overestimates the internal energy contribution of high free energy states, and it underestimates the entropic contribution along the entire free energy profile. Using the string method, we illustrate how these differences lead to different transition pathways connecting the metastable minima of the alanine dipeptide. In larger peptides, those differences would lead to qualitatively different results for the equilibrium structure and conformation of these molecules.
The effects of rotational flow, viscosity, thickness, and shape on transonic flutter dip phenomena

NASA Technical Reports Server (NTRS)

Reddy, T. S. R.; Srivastava, Rakesh; Kaza, Krishna Rao V.

1988-01-01

The transonic flutter dip phenomena on thin airfoils, which are employed for propfan blades, is investigated using an integrated Euler/Navier-Stokes code and a two degrees of freedom typical section structural model. As a part of the code validation, the flutter characteristics of the NACA 64A010 airfoil are also investigated. In addition, the effects of artificial dissipation models, rotational flow, initial conditions, mean angle of attack, viscosity, airfoil thickness and shape on flutter are investigated. The results obtained with a Euler code for the NACA 64A010 airfoil are in reasonable agreement with published results obtained by using transonic small disturbance and Euler codes. The two artificial dissipation models, one based on the local pressure gradient scaled by a common factor and the other based on the local pressure gradient scaled by a spectral radius, predicted the same flutter speeds except in the recovery region for the case studied. The effects of rotational flow, initial conditions, mean angle of attack, and viscosity for the Reynold's number studied seem to be negligible or small on the minima of the flutter dip.
A quantum chemistry study on surface reactivity of pristine and carbon-substituted AlN nanotubes

NASA Astrophysics Data System (ADS)

Mahdaviani, Amir; Esrafili, Mehdi D.; Esrafili, Ali; Behzadi, Hadi

2013-09-01

A density functional theory investigation was performed to predict the surface reactivity of pristine and carbon-substituted (6,0) single-walled aluminum nitride nanotubes (AlNNTs). The properties determined include the electrostatic potentials VS(r) and average local ionization energies ĪS(r) on the surfaces of the investigated tubes. According to computed VS(r) results, the Al/N atoms in edge or cap regions show a different reactivity pattern than those at the middle portion of the tubes. Due to the carbon-substitution at the either Al or N sites of the tubes, the negative regions associated with nitrogen atoms are stronger than before. The prediction of surface reactivity and regioselectivity using average local ionization energies has been verified by atomic hydrogen chemisorption energies calculated for AlNNTs at the B3LYP/6-31 G* level. There is an acceptable correlation between the minima of ĪS(r) and the atomic hydrogen chemisorption energies, demonstrating that ĪS(r) provides an effective means for rapidly and economically assessing the relative reactivities of finite sized AlNNTs.
The q-G method : A q-version of the Steepest Descent method for global optimization.

PubMed

Soterroni, Aline C; Galski, Roberto L; Scarabello, Marluce C; Ramos, Fernando M

2015-01-01

In this work, the q-Gradient (q-G) method, a q-version of the Steepest Descent method, is presented. The main idea behind the q-G method is the use of the negative of the q-gradient vector of the objective function as the search direction. The q-gradient vector, or simply the q-gradient, is a generalization of the classical gradient vector based on the concept of Jackson's derivative from the q-calculus. Its use provides the algorithm an effective mechanism for escaping from local minima. The q-G method reduces to the Steepest Descent method when the parameter q tends to 1. The algorithm has three free parameters and it is implemented so that the search process gradually shifts from global exploration in the beginning to local exploitation in the end. We evaluated the q-G method on 34 test functions, and compared its performance with 34 optimization algorithms, including derivative-free algorithms and the Steepest Descent method. Our results show that the q-G method is competitive and has a great potential for solving multimodal optimization problems.
Cascading a systolic array and a feedforward neural network for navigation and obstacle avoidance using potential fields

NASA Technical Reports Server (NTRS)

Plumer, Edward S.

1991-01-01

A technique is developed for vehicle navigation and control in the presence of obstacles. A potential function was devised that peaks at the surface of obstacles and has its minimum at the proper vehicle destination. This function is computed using a systolic array and is guaranteed not to have local minima. A feedfoward neural network is then used to control the steering of the vehicle using local potential field information. In this case, the vehicle is a trailer truck backing up. Previous work has demonstrated the capability of a neural network to control steering of such a trailer truck backing to a loading platform, but without obstacles. Now, the neural network was able to learn to navigate a trailer truck around obstacles while backing toward its destination. The network is trained in an obstacle free space to follow the negative gradient of the field, after which the network is able to control and navigate the truck to its target destination in a space of obstacles which may be stationary or movable.
[Diversity and abundance of molluscs in Thalassia testudinum prairie of the Bay of Mochinma, Mochima National Park, Venezuela].

PubMed

Prieto, Antulio; Sant, Sybil; Méndez, Elizabeth; Lodeiros, César

2003-06-01

The diversity and abundance of benthic malacological communities associated to Thalassia testudinum beds was studied at four localities of Mochima Bay, Sucre state, Venezuela. At each locality, samples were taken monthly on perpendicular transect at different depths (0-4 m), from January 1991 to December 1991, using a quadrate (0.25 m2) for collecting mollusks and sediments. A total of 2,988 organisms of infauna and epifauna belonging to 81 species of the classes Gastropoda (41) and Bivalvia (40) were collected. More abundant species were Anadara notabilis, Codakia orbicularis, Cerithium litteratum, Cerithium eburneum, Batillaria minima, Modiolus squamosus, Modulus modulus, Chione cancellata, Turritella variegata, Arca zebra, y Laevicardium laevigatum. There were significant differences in number of organisms between depth and month at La Gabarra which presented the highest value of total (4.51 bits/ind) and monthly diversity (2.71-3.90 bits/ind). Biomass and abundance were low in the Mochima Bay while Varadero station presented the highest value. The bivalve A. notabilis and gastropod M. modulus were species common to the four stations.
Global Search Methods for Stellarator Design

NASA Astrophysics Data System (ADS)

Mynick, H. E.; Pomphrey, N.

2001-10-01

We have implemented a new variant Stellopt-DE of the stellarator optimizer Stellopt used by the NCSX team.(A. Reiman, G. Fu, S. Hirshman, D. Monticello, et al., EPS Meeting on Controlled Fusion and Plasma Physics Research, Maastricht, the Netherlands, June 14-18, 1999, (European Physical Society, Petit-Lancy, 1999).) It is based on the ``differential evolution'' (DE) algorithm,(R. Storn, K. Price, U.C. Berkeley Technical Report TR-95-012, ICSI (March, 1995).) a global search method which is far less prone than local algorithms such as the Levenberg-Marquardt method presently used in Stellopt to become trapped in local suboptimal minima of the cost function \\chi. Explorations of stellarator configuration space z to which the DE method has been applied will be presented. Additionally, an accompanying effort to understand the results of this more global exploration has found that a wide range of Quasi-Axisymmetric Stellarators (QAS) previously studied fall into a small number of classes, and we obtain maps of \\chi(z) from which one can see the relative positions of these QAS, and the reasons for the classes into which they fall.

[Can the local energy minimization refine the PDB structures of different resolution universally?].

PubMed

Godzi, M G; Gromova, A P; Oferkin, I V; Mironov, P V

2009-01-01

The local energy minimization was statistically validated as the refinement strategy for PDB structure pairs of different resolution. Thirteen pairs of structures with the only difference in resolution were extracted from PDB, and the structures of 11 identical proteins obtained by different X-ray diffraction techniques were represented. The distribution of RMSD value was calculated for these pairs before and after the local energy minimization of each structure. The MMFF94 field was used for energy calculations, and the quasi-Newton method was used for local energy minimization. By comparison of these two RMSD distributions, the local energy minimization was proved to statistically increase the structural differences in pairs so that it cannot be used for refinement purposes. To explore the prospects of complex refinement strategies based on energy minimization, randomized structures were obtained by moving the initial PDB structures as far as the minimized structures had been moved in a multidimensional space of atomic coordinates. For these randomized structures, the RMSD distribution was calculated and compared with that for minimized structures. The significant differences in their mean values proved the energy surface of the protein to have only few minima near the conformations of different resolution obtained by X-ray diffraction for PDB. Some other results obtained by exploring the energy surface near these conformations are also presented. These results are expected to be very useful for the development of new protein refinement strategies based on energy minimization.
Photometric and Polarimetric Activity of the Herbig Ae Star VX Cas

NASA Astrophysics Data System (ADS)

Shakhovskoi, D. N.; Rostopchina, A. N.; Grinin, V. P.; Minikulov, N. Kh.

2003-04-01

We present the results of our simultaneous photometric and polarimetric observations of the Herbig Ae/Be star VX Cas acquired in 1987 2001. The star belongs to the UX Ori subtype of young variable stars and exhibits a rather low level of photometric activity: only six Algol-like minima with amplitudes ΔV>1m were recorded in 15 years of observations. Two of these minima, in 1998 and 2001, were the deepest in the history of the star’s photometric studies, with V amplitudes of about 2m. In each case, the dimming was accompanied by an increase in the linear polarization in agreement with the law expected for variable circumstellar extinction. The highest V polarization was about 5%. Observations of VX Cas in the deep minima revealed a turnover of the color tracks, typical of stars of this type and due to an increased contribution from radiation scattered in the circumstellar disk. We separated the observed polarization of VX Cas into interstellar (P is) and intrinsic (P in) components. Their position angles differ by approximately 60°, with P is dominating in the bright state and P in dominating during the deep minima. The competition of these two polarization components leads to changes in both the degree and position angle of the polarization during the star’s brightness variations. Generally speaking, in terms of the behavior of the brightness, color indices, and linear polarization, VX Cas is similar to other UX Ori stars studied by us earlier. A number of episodes of photometric and polarimetric activity suggest that, in their motion along highly eccentric orbits, circumstellar gas and dust clouds can enter the close vicinity of the star (and be disrupted there).
First report of a gryporhynchid tapeworm (Cestoda: Cyclophyllidea) from New Zealand and from an eleotrid fish, described from metacestodes and in vitro-grown worms.

PubMed

Presswell, B; Poulin, R; Randhawa, H S

2012-12-01

Metacestodes are often found in the body cavity of the common bully (Gobiomorphus cotidianus McDowall), from freshwater habitats in Otago, New Zealand. Identification of metacestodes relies only on the number, size and shape of the rostellar hooks. To attempt species determination, we cultivated metacestodes in vitro for up to 23 days, during which they matured to at least the male stage of development, although female organs were not discernable. Identified as members of the genus Paradilepis Hsü, 1935 (family Gryporhynchidae), these specimens are compared to previously described species, in particular P. minima (Goss, 1940), from Australia, the closest species, both geographically and morphologically. Although the size of scolex, suckers and proglottids differ significantly from those of P. minima, we are cautious about interpreting 'adults' grown in vitro, because we are unsure whether the artificial conditions alter development. For this reason, and because of the lack of female organs, we refrain from erecting a new species, and refer to the specimens as Paradilepis cf. minima until such time as the adults are found in the definitive host. With this proviso we present here a description of the in vitro-grown worms and the metacestodes as a preliminary study of this cestode. A molecular analysis of small subunit (SSU) rDNA sequences, shows the position of P. cf. minima and another gryporhynchid, Neogryporhynchus cheilancristrotus (Wedl, 1855), to be equivocal, but confirms their exclusion from the Dilepididae and Hymenolepididae. This is the first record of a gryporhynchid from New Zealand, and the first from the fish family Eleotridae.
Prediction of conformationally dependent atomic multipole moments in carbohydrates

PubMed Central

Cardamone, Salvatore

2015-01-01

The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an “atom in a molecule,” thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol−1 for open chains and just over 90% an error of maximum 4 kJ mol−1 for rings. © 2015 Wiley Periodicals, Inc. PMID:26547500
Prediction of conformationally dependent atomic multipole moments in carbohydrates.

PubMed

Cardamone, Salvatore; Popelier, Paul L A

2015-12-15

The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol(-1) for open chains and just over 90% an error of maximum 4 kJ mol(-1) for rings. © 2015 Wiley Periodicals, Inc.
Excitonic energy transfer in light-harvesting complexes in purple bacteria

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

Ye Jun; Sun Kewei; Zhao Yang

Two distinct approaches, the Frenkel-Dirac time-dependent variation and the Haken-Strobl model, are adopted to study energy transfer dynamics in single-ring and double-ring light-harvesting (LH) systems in purple bacteria. It is found that the inclusion of long-range dipolar interactions in the two methods results in significant increase in intra- or inter-ring exciton transfer efficiency. The dependence of exciton transfer efficiency on trapping positions on single rings of LH2 (B850) and LH1 is similar to that in toy models with nearest-neighbor coupling only. However, owing to the symmetry breaking caused by the dimerization of BChls and dipolar couplings, such dependence has beenmore » largely suppressed. In the studies of coupled-ring systems, both methods reveal an interesting role of dipolar interactions in increasing energy transfer efficiency by introducing multiple intra/inter-ring transfer paths. Importantly, the time scale (4 ps) of inter-ring exciton transfer obtained from polaron dynamics is in good agreement with previous studies. In a double-ring LH2 system, non-nearest neighbor interactions can induce symmetry breaking, which leads to global and local minima of the average trapping time in the presence of a non-zero dephasing rate, suggesting that environment dephasing helps preserve quantum coherent energy transfer when the perfect circular symmetry in the hypothetic system is broken. This study reveals that dipolar coupling between chromophores may play an important role in the high energy transfer efficiency in the LH systems of purple bacteria and many other natural photosynthetic systems.« less
Solar cycles and depositional processes in annual 10Be from two varved lake sediment records

NASA Astrophysics Data System (ADS)

Czymzik, Markus; Muscheler, Raimund; Brauer, Achim; Adolphi, Florian; Ott, Florian; Kienel, Ulrike; Dräger, Nadine; Słowiński, Michał; Aldahan, Ala; Possnert, Göran

2015-10-01

Beryllium 10 concentrations (10Becon) were measured at annual resolution from varved sediment cores of Lakes Tiefer See (TSK) and Czechowskie (JC) for the period 1983-2009 (∼solar cycles 22 and 23). Calibrating the 10Becon time-series against complementing proxy records from the same archive as well as local precipitation and neutron monitor data, reflecting solar forced changes in atmospheric radionuclide production, allowed (i) identifying the main depositional processes and (ii) evaluating the potential for solar activity reconstruction. 10Becon in TSK and JC sediments are significantly correlated to varying neutron monitor counts (TSK: r = 0.5, p = 0.05, n = 16; JC: r = 0.46, p = 0.03, n = 22). However, the further correlations with changes in organic carbon contents in TSK as well as varying organic carbon and detrital matter contents in JC point to catchment specific biases in the 10Becon time-series. In an attempt to correct for these biases multiple regression analysis was applied to extract an atmospheric 10Be production signal (10Beatmosphere). To increase the signal to noise ratio a 10Be composite record (10Becomposite) was calculated from the TSK and JC 10Beatmosphere time-series. 10Becomposite is significantly correlated to variations in the neutron monitor record (r = 0.49, p = 0.01, n = 25) and matches the expected amplitude changes in 10Be production between solar cycle minima and maxima. This calibration study on 10Be from two sites indicates the large potential but also, partly site-specific, limitations of 10Be in varved lake sediments for solar activity reconstruction.
Optimization and uncertainty assessment of strongly nonlinear groundwater models with high parameter dimensionality

NASA Astrophysics Data System (ADS)

Keating, Elizabeth H.; Doherty, John; Vrugt, Jasper A.; Kang, Qinjun

2010-10-01

Highly parameterized and CPU-intensive groundwater models are increasingly being used to understand and predict flow and transport through aquifers. Despite their frequent use, these models pose significant challenges for parameter estimation and predictive uncertainty analysis algorithms, particularly global methods which usually require very large numbers of forward runs. Here we present a general methodology for parameter estimation and uncertainty analysis that can be utilized in these situations. Our proposed method includes extraction of a surrogate model that mimics key characteristics of a full process model, followed by testing and implementation of a pragmatic uncertainty analysis technique, called null-space Monte Carlo (NSMC), that merges the strengths of gradient-based search and parameter dimensionality reduction. As part of the surrogate model analysis, the results of NSMC are compared with a formal Bayesian approach using the DiffeRential Evolution Adaptive Metropolis (DREAM) algorithm. Such a comparison has never been accomplished before, especially in the context of high parameter dimensionality. Despite the highly nonlinear nature of the inverse problem, the existence of multiple local minima, and the relatively large parameter dimensionality, both methods performed well and results compare favorably with each other. Experiences gained from the surrogate model analysis are then transferred to calibrate the full highly parameterized and CPU intensive groundwater model and to explore predictive uncertainty of predictions made by that model. The methodology presented here is generally applicable to any highly parameterized and CPU-intensive environmental model, where efficient methods such as NSMC provide the only practical means for conducting predictive uncertainty analysis.
Possible metastable rhombohedral states of the bcc transition metals

NASA Astrophysics Data System (ADS)

Mehl, Michael; Finkenstadt, Daniel

2007-03-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a = 1, a maximum at c/a = √2, and an elastically unstable local minimum at c/a > √2. A rhombohedral strain is an alternative method of connecting the bcc and fcc structures. The primitive lattice keeps R3m symmetry, with the angle α changing from 109.4^o (bcc), to 90^o (simple cubic), to 60^o (fcc). We studied this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both a full-potential LAPW and PAW VASP. Except for Ta, the energy E(α) has a local maximum at α=60^o, with local minima near 55^o and 70^o, the later having lower energy. We studied the elastic stability of the 70^o minimum structure. Only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4 GPa, while the other three elements are unstable. We discuss the possibility that Tungsten is actually metastable in this structure. We also consider the possible epitaxial growth of this structure. M. J. Mehl, A. Aguayo, L. L. Boyer, and R. De Coss, Phys. Rev. B 70, 014105 (2004).
Nearly metastable rhombohedral phases of bcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Finkenstadt, Daniel

2008-02-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a=1 , a maximum at c/a=2 , and an elastically unstable local minimum at c/a>2 . An alternative path connecting the bcc and fcc structures is the rhombohedral lattice. The primitive lattice has R3¯m symmetry, with the angle α changing from 109.4° (bcc), to 90° (simple cubic), to 60 ° (fcc). We study this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both all-electron linearized augmented plane wave and projector augmented wave VASP codes. Except for Ta, the energy E(α) has a local maximum at α=60° , with local minima near 55° and 70° , the latter having lower energy, suggesting the possibility of a metastable rhombohedral state for these materials. We first examine the elastic stability of the 70° minimum structure, and determine that only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4GPa . We then consider the possibility that tungsten is actually metastable in this structure by looking at its vibrational and third-order elastic stability.
Geometry-aware multiscale image registration via OBBTree-based polyaffine log-demons.

PubMed

Seiler, Christof; Pennec, Xavier; Reyes, Mauricio

2011-01-01

Non-linear image registration is an important tool in many areas of image analysis. For instance, in morphometric studies of a population of brains, free-form deformations between images are analyzed to describe the structural anatomical variability. Such a simple deformation model is justified by the absence of an easy expressible prior about the shape changes. Applying the same algorithms used in brain imaging to orthopedic images might not be optimal due to the difference in the underlying prior on the inter-subject deformations. In particular, using an un-informed deformation prior often leads to local minima far from the expected solution. To improve robustness and promote anatomically meaningful deformations, we propose a locally affine and geometry-aware registration algorithm that automatically adapts to the data. We build upon the log-domain demons algorithm and introduce a new type of OBBTree-based regularization in the registration with a natural multiscale structure. The regularization model is composed of a hierarchy of locally affine transformations via their logarithms. Experiments on mandibles show improved accuracy and robustness when used to initialize the demons, and even similar performance by direct comparison to the demons, with a significantly lower degree of freedom. This closes the gap between polyaffine and non-rigid registration and opens new ways to statistically analyze the registration results.
New Features for Neuron Classification.

PubMed

Hernández-Pérez, Leonardo A; Delgado-Castillo, Duniel; Martín-Pérez, Rainer; Orozco-Morales, Rubén; Lorenzo-Ginori, Juan V

2018-04-28

This paper addresses the problem of obtaining new neuron features capable of improving results of neuron classification. Most studies on neuron classification using morphological features have been based on Euclidean geometry. Here three one-dimensional (1D) time series are derived from the three-dimensional (3D) structure of neuron instead, and afterwards a spatial time series is finally constructed from which the features are calculated. Digitally reconstructed neurons were separated into control and pathological sets, which are related to three categories of alterations caused by epilepsy, Alzheimer's disease (long and local projections), and ischemia. These neuron sets were then subjected to supervised classification and the results were compared considering three sets of features: morphological, features obtained from the time series and a combination of both. The best results were obtained using features from the time series, which outperformed the classification using only morphological features, showing higher correct classification rates with differences of 5.15, 3.75, 5.33% for epilepsy and Alzheimer's disease (long and local projections) respectively. The morphological features were better for the ischemia set with a difference of 3.05%. Features like variance, Spearman auto-correlation, partial auto-correlation, mutual information, local minima and maxima, all related to the time series, exhibited the best performance. Also we compared different evaluators, among which ReliefF was the best ranked.
Acoustic concentration of particles in fluid flow

DOEpatents

Ward, Michael D.; Kaduchak, Gregory

2010-11-23

An apparatus for acoustic concentration of particles in a fluid flow includes a substantially acoustically transparent membrane and a vibration generator that define a fluid flow path therebetween. The fluid flow path is in fluid communication with a fluid source and a fluid outlet and the vibration generator is disposed adjacent the fluid flow path and is capable of producing an acoustic field in the fluid flow path. The acoustic field produces at least one pressure minima in the fluid flow path at a predetermined location within the fluid flow path and forces predetermined particles in the fluid flow path to the at least one pressure minima.
Viscosity minima in binary mixtures of ionic liquids + molecular solvents.

PubMed

Tariq, M; Shimizu, K; Esperança, J M S S; Canongia Lopes, J N; Rebelo, L P N

2015-05-28

The viscosity (η) of four binary mixtures (ionic liquids plus molecular solvents, ILs+MSs) was measured in the 283.15 < T/K < 363.15 temperature range. Different IL/MS combinations were selected in such a way that the corresponding η(T) functions exhibit crossover temperatures at which both pure components present identical viscosity values. Consequently, most of the obtained mixture isotherms, η(x), exhibit clear viscosity minima in the studied T-x range. The results are interpreted using auxiliary molecular dynamics (MD) simulation data in order to correlate the observed η(T,x) trends with the interactions in each mixture, including the balance between electrostatic forces and hydrogen bonding.
On the sound field radiated by a tuning fork

NASA Astrophysics Data System (ADS)

Russell, Daniel A.

2000-12-01

When a sounding tuning fork is brought close to the ear, and rotated about its long axis, four distinct maxima and minima are heard. However, when the same tuning fork is rotated while being held at arm's length from the ear only two maxima and minima are heard. Misconceptions concerning this phenomenon are addressed and the fundamental mode of the fork is described in terms of a linear quadrupole source. Measured directivity patterns in the near field and far field of several forks agree very well with theoretical predictions for a linear quadrupole. Other modes of vibration are shown to radiate as dipole and lateral quadrupole sources.
Power-law distributions for the areas of the basins of attraction on a potential energy landscape.

PubMed

Massen, Claire P; Doye, Jonathan P K

2007-03-01

Energy landscape approaches have become increasingly popular for analyzing a wide variety of chemical physics phenomena. Basic to many of these applications has been the inherent structure mapping, which divides up the potential energy landscape into basins of attraction surrounding the minima. Here, we probe the nature of this division by introducing a method to compute the basin area distribution and applying it to some archetypal supercooled liquids. We find that this probability distribution is a power law over a large number of decades with the lower-energy minima having larger basins of attraction. Interestingly, the exponent for this power law is approximately the same as that for a high-dimensional Apollonian packing, providing further support for the suggestion that there is a strong analogy between the way the energy landscape is divided into basins, and the way that space is packed in self-similar, space-filling hypersphere packings, such as the Apollonian packing. These results suggest that the basins of attraction provide a fractal-like tiling of the energy landscape, and that a scale-free pattern of connections between the minima is a general property of energy landscapes.
On the optimization of mitred overlaps in transformer cores

NASA Astrophysics Data System (ADS)

Bengtsson, C.; Pfützner, H.; Schönhuber, P.

1989-05-01

The influence of the overlap length a on the no-load loss P and excitation power S of single phase model cores was measured for different sheet widths w. It was found that the optimum overlap length a0 shows a non-linear increase with w. The appearance of such minima, however, was irregular, and in many cases, the lowest no-load loss was obtained at the smallest investigated overlap length, an effect which may result from the assembling conditions. Minima in P will appear as a consequence of a balance between loss contributions resulting from normal flux in the overlap region, from increased longitudinal flux due to flux transfer between sheets, and from the triangular cut-outs at the inner corners of the cores. However, the dependence of a0 on w is attributed only to the triangular cut-outs. The flatness of the minima in combination with their irregular appearance, makes the effect difficult to be used in practice. It is concluded that in power transformers, the overlap length should be chosen as small as possible within the limitations set by stability requirements of the core. This is especially important in cores with a high operating flux density.
On the origin of pure optical rotation in twisted-cross metamaterials

PubMed Central

Barr, Lauren E.; Díaz-Rubio, Ana; Tremain, Ben; Carbonell, Jorge; Sánchez-Dehesa, José; Hendry, Euan; Hibbins, Alastair P.

2016-01-01

We present an experimental and computational study of the response of twisted-cross metamaterials that provide near dispersionless optical rotation across a broad band of frequencies from 19 GHz to 37 GHz. We compare two distinct geometries: firstly, a bilayer structure comprised of arrays of metallic crosses where the crosses in the second layer are twisted about the layer normal; and secondly where the second layer is replaced by the complementary to the original, i.e. an array of cross-shaped holes. Through numerical modelling we determine the origin of rotatory effects in these two structures. In both, pure optical rotation occurs in a frequency band between two transmission minima, where alignment of electric and magnetic dipole moments occurs. In the cross/cross metamaterial, the transmission minima occur at the symmetric and antisymmetric resonances of the coupled crosses. By contrast, in the cross/complementary-cross structure the transmission minima are associated with the dipole and quadrupole modes of the cross, the frequencies of which appear intrinsic to the cross layer alone. Hence the bandwidth of optical rotation is found to be relatively independent of layer separation. PMID:27457405
CHARACTERISTICS OF SOLAR MERIDIONAL FLOWS DURING SOLAR CYCLE 23

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

Basu, Sarbani; Antia, H. M., E-mail: sarbani.basu@yale.ed, E-mail: antia@tifr.res.i

2010-07-01

We have analyzed available full-disk data from the Michelson Doppler Imager on board SOHO using the 'ring diagram' technique to determine the behavior of solar meridional flows over solar cycle 23 in the outer 2% of the solar radius. We find that the dominant component of meridional flows during solar maximum was much lower than that during the minima at the beginning of cycles 23 and 24. There were differences in the flow velocities even between the two minima. The meridional flows show a migrating pattern with higher-velocity flows migrating toward the equator as activity increases. Additionally, we find thatmore » the migrating pattern of the meridional flow matches those of sunspot butterfly diagram and the zonal flows in the shallow layers. A high-latitude band in meridional flow appears around 2004, well before the current activity minimum. A Legendre polynomial decomposition of the meridional flows shows that the latitudinal pattern of the flow was also different during the maximum as compared to that during the two minima. The different components of the flow have different time dependences, and the dependence is different at different depths.« less
A genetic survey of Salvinia minima in the southern United States

USGS Publications Warehouse

Madeira, Paul T.; Jacono, C.C.; Tipping, Phil; Van, Thai K.; Center, Ted D.

2003-01-01

The genetic relationships among 68 samples of Salvinia minima (Salviniaceae) were investigated using RAPD analysis. Neighbor joining, principle components, and AMOVA analyses were used to detect differences among geographically referenced samples within and outside of Florida. Genetic distances (Nei and Li) range up to 0.48, although most are under 0.30, still relatively high levels for an introduced, clonally reproducing plant. Despite the diversity AMOVA analysis yielded no indication that the Florida plants, as a group, were significantly different from the plants sampled elsewhere in its adventive, North American range. A single, genetically dissimilar population probably exists in the recent (1998) horticultural introduction to Mississippi. When the samples were grouped into 10 regional (but artificial) units and analyzed using AMOVA the between region variance was only 7.7%. Genetic similarity among these regions may indicate introduction and dispersal from common sources. The reduced aggressiveness of Florida populations (compared to other states) may be due to herbivory. The weevil Cyrtobagous salviniae, a selective feeder, is found in Florida but not other states. The genetic similarity also suggests that there are no obvious genetic obstacles to the establishment or efficacy of C. salviniae as a biological control agent on S. minima outside of Florida.

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

Sarlis, N. V., E-mail: nsarlis@phys.uoa.gr; Christopoulos, S.-R. G.; Skordas, E. S.

It has been recently shown [N. V. Sarlis, Phys. Rev. E 84, 022101 (2011) and N. V. Sarlis and S.-R. G. Christopoulos, Chaos 22, 023123 (2012)] that earthquakes of magnitude M greater or equal to 7 are globally correlated. Such correlations were identified by studying the variance κ{sub 1} of natural time which has been proposed as an order parameter for seismicity. Here, we study the fluctuations of this order parameter using the Global Centroid Moment Tensor catalog for a magnitude threshold M{sub thres} = 5.0 and focus on its behavior before major earthquakes. Natural time analysis reveals that distinct minima ofmore » the fluctuations of the order parameter of seismicity appear within almost five and a half months on average before all major earthquakes of magnitude larger than 8.4. This phenomenon corroborates the recent finding [N. V. Sarlis et al., Proc. Natl. Acad. Sci. U.S.A. 110, 13734 (2013)] that similar minima of the seismicity order parameter fluctuations had preceded all major shallow earthquakes in Japan. Moreover, on the basis of these minima a statistically significant binary prediction method for earthquakes of magnitude larger than 8.4 with hit rate 100% and false alarm rate 6.67% is suggested.« less
GEMAS: Spatial pattern analysis of Ni by using digital image processing techniques on European agricultural soil data

NASA Astrophysics Data System (ADS)

Jordan, Gyozo; Petrik, Attila; De Vivo, Benedetto; Albanese, Stefano; Demetriades, Alecos; Sadeghi, Martiya

2017-04-01

Several studies have investigated the spatial distribution of chemical elements in topsoil (0-20 cm) within the framework of the EuroGeoSurveys Geochemistry Expert Group's 'Geochemical Mapping of Agricultural and Grazing Land Soil' project . Most of these studies used geostatistical analyses and interpolated concentration maps, Exploratory and Compositional Data and Analysis to identify anomalous patterns. The objective of our investigation is to demonstrate the use of digital image processing techniques for reproducible spatial pattern recognition and quantitative spatial feature characterisation. A single element (Ni) concentration in agricultural topsoil is used to perform the detailed spatial analysis, and to relate these features to possible underlying processes. In this study, simple univariate statistical methods were implemented first, and Tukey's inner-fence criterion was used to delineate statistical outliers. The linear and triangular irregular network (TIN) interpolation was used on the outlier-free Ni data points, which was resampled to a 10*10 km grid. Successive moving average smoothing was applied to generalise the TIN model and to suppress small- and at the same time enhance significant large-scale features of Nickel concentration spatial distribution patterns in European topsoil. The TIN map smoothed with a moving average filter revealed the spatial trends and patterns without losing much detail, and it was used as the input into digital image processing, such as local maxima and minima determination, digital cross sections, gradient magnitude and gradient direction calculation, second derivative profile curvature calculation, edge detection, local variability assessment, lineament density and directional variogram analyses. The detailed image processing analysis revealed several NE-SW, E-W and NW-SE oriented elongated features, which coincide with different spatial parameter classes and alignment with local maxima and minima. The NE-SW oriented linear pattern is the dominant feature to the south of the last glaciation limit. Some of these linear features are parallel to the suture zone of the Iapetus Ocean, while the others follow the Alpine and Carpathian Chains. The highest variability zones of Ni concentration in topsoil are located in the Alps and in the Balkans where mafic and ultramafic rocks outcrop. The predominant NE-SW oriented pattern is also captured by the strong anisotropy in the semi-variograms in this direction. A single major E-W oriented north-facing feature runs along the southern border of the last glaciation zone. This zone also coincides with a series of local maxima in Ni concentration along the glaciofluvial deposits. The NW-SE elongated spatial features are less dominant and are located in the Pyrenees and Scandinavia. This study demonstrates the efficiency of systematic image processing analysis in identifying and characterising spatial geochemical patterns that often remain uncovered by the usual visual map interpretation techniques.
Associative memory in an analog iterated-map neural network

NASA Astrophysics Data System (ADS)

Marcus, C. M.; Waugh, F. R.; Westervelt, R. M.

1990-03-01

The behavior of an analog neural network with parallel dynamics is studied analytically and numerically for two associative-memory learning algorithms, the Hebb rule and the pseudoinverse rule. Phase diagrams in the parameter space of analog gain β and storage ratio α are presented. For both learning rules, the networks have large ``recall'' phases in which retrieval states exist and convergence to a fixed point is guaranteed by a global stability criterion. We also demonstrate numerically that using a reduced analog gain increases the probability of recall starting from a random initial state. This phenomenon is comparable to thermal annealing used to escape local minima but has the advantage of being deterministic, and therefore easily implemented in electronic hardware. Similarities and differences between analog neural networks and networks with two-state neurons at finite temperature are also discussed.
Dual stage potential field method for robotic path planning

NASA Astrophysics Data System (ADS)

Singh, Pradyumna Kumar; Parida, Pramod Kumar

2018-04-01

Path planning for autonomous mobile robots are the root for all autonomous mobile systems. Various methods are used for optimization of path to be followed by the autonomous mobile robots. Artificial potential field based path planning method is one of the most used methods for the researchers. Various algorithms have been proposed using the potential field approach. But in most of the common problems are encounters while heading towards the goal or target. i.e. local minima problem, zero potential regions problem, complex shaped obstacles problem, target near obstacle problem. In this paper we provide a new algorithm in which two types of potential functions are used one after another. The former one is to use to get the probable points and later one for getting the optimum path. In this algorithm we consider only the static obstacle and goal.
Signal processing methods for in-situ creep specimen monitoring

NASA Astrophysics Data System (ADS)

Guers, Manton J.; Tittmann, Bernhard R.

2018-04-01

Previous work investigated using guided waves for monitoring creep deformation during accelerated life testing. The basic objective was to relate observed changes in the time-of-flight to changes in the environmental temperature and specimen gage length. The work presented in this paper investigated several signal processing strategies for possible application in the in-situ monitoring system. Signal processing methods for both group velocity (wave-packet envelope) and phase velocity (peak tracking) time-of-flight were considered. Although the Analytic Envelope found via the Hilbert transform is commonly applied for group velocity measurements, erratic behavior in the indicated time-of-flight was observed when this technique was applied to the in-situ data. The peak tracking strategies tested had generally linear trends, and tracking local minima in the raw waveform ultimately showed the most consistent results.
Impact of Chaos Functions on Modern Swarm Optimizers.

PubMed

Emary, E; Zawbaa, Hossam M

2016-01-01

Exploration and exploitation are two essential components for any optimization algorithm. Much exploration leads to oscillation and premature convergence while too much exploitation slows down the optimization algorithm and the optimizer may be stuck in local minima. Therefore, balancing the rates of exploration and exploitation at the optimization lifetime is a challenge. This study evaluates the impact of using chaos-based control of exploration/exploitation rates against using the systematic native control. Three modern algorithms were used in the study namely grey wolf optimizer (GWO), antlion optimizer (ALO) and moth-flame optimizer (MFO) in the domain of machine learning for feature selection. Results on a set of standard machine learning data using a set of assessment indicators prove advance in optimization algorithm performance when using variational repeated periods of declined exploration rates over using systematically decreased exploration rates.
A Darwinian approach to control-structure design

NASA Technical Reports Server (NTRS)

Zimmerman, David C.

1993-01-01

Genetic algorithms (GA's), as introduced by Holland (1975), are one form of directed random search. The form of direction is based on Darwin's 'survival of the fittest' theories. GA's are radically different from the more traditional design optimization techniques. GA's work with a coding of the design variables, as opposed to working with the design variables directly. The search is conducted from a population of designs (i.e., from a large number of points in the design space), unlike the traditional algorithms which search from a single design point. The GA requires only objective function information, as opposed to gradient or other auxiliary information. Finally, the GA is based on probabilistic transition rules, as opposed to deterministic rules. These features allow the GA to attack problems with local-global minima, discontinuous design spaces and mixed variable problems, all in a single, consistent framework.
Dissipative vibrational model for chiral recognition in olfaction

NASA Astrophysics Data System (ADS)

Tirandaz, Arash; Taher Ghahramani, Farhad; Shafiee, Afshin

2015-09-01

We examine the olfactory discrimination of left- and right-handed enantiomers of chiral odorants based on the odorant-mediated electron transport from a donor to an acceptor of the olfactory receptors embodied in a biological environment. The chiral odorant is effectively described by an asymmetric double-well potential whose minima are associated to the left- and right-handed enantiomers. The introduced asymmetry is considered an overall measure of chiral interactions. The biological environment is conveniently modeled as a bath of harmonic oscillators. The resulting spin-boson model is adapted by a polaron transformation to derive the corresponding Born-Markov master equation with which we obtain the elastic and inelastic electron tunneling rates. We show that the inelastic tunneling through left- and right-handed enantiomers occurs with different rates. The discrimination mechanism depends on the ratio of tunneling frequency to localization frequency.
Comparison of Se and Te clusters produced by ion bombardment

NASA Astrophysics Data System (ADS)

Trzyna, Małgorzata

2017-01-01

Nanostructures based on tellurium and selenium are materials used as components for the manufacturing topological insulators. Therefore it is crucial to precisely characterize these materials. In this work the emission of selenium and tellurium cluster ions, sputtered by Bi+ primary ion guns, was investigated by using Time-of-Flight Secondary Ion Mass Spectrometry (TOF SIMS). It has been found that BixTex and BixSex clusters appear in addition to Sex and Tex clusters in the mass range up to 1300 m/z. Local maxima or minima (magic numbers) are observed in the ion intensity versus a number of atoms per cluster for both positive and negative ions spectra for all types of clusters and primary ions used. These extrema can be attributed to different yield and stability of certain clusters but also to fragmentation of high-mass clusters.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerr, W.C.; Graham, A.J.; Department of Physics and Astronomy, Appalachian State University, Boone, North Carolina 28608

We obtain the nucleation rate of critical droplets for an elastic string moving in a {phi}{sup 6} local potential and subject to noise and damping forces. The critical droplet is a bound soliton-antisoliton pair that carries a section of the string out of the metastable central minimum into one of the stable side minima. The frequencies of small oscillations about the critical droplet are obtained from a Heun equation. We solve the Fokker-Planck equation for the phase-space probability density by projecting it onto the eigenfunction basis obtained from the Heun equation. We employ Farkas' 'flux-overpopulation' method to obtain boundary conditionsmore » for solving the Fokker-Planck equation; these restrict the validity of our solution to the moderate to heavy damping regime. We present results for the rate as a function of temperature, well depth, and damping.« less
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study.

PubMed

Kachmar, Ali; Carignano, Marcelo; Laino, Teodoro; Iannuzzi, Marcella; Hutter, Jürg

2017-08-10

Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided by a metadynamics approach we study the free-energy landscape for lithium ions at infinite dilution in ethylammonium nitrate, a protic ionic liquid. We analyze the local structure of the liquid around the lithium cation and obtain a quantitative picture in agreement with experimental findings. Our simulations show that the lowest two free energy minima correspond to conformations with the lithium ion being solvated either by three or four nitrate ions with a transition barrier between them of 0.2 eV. Other less probable conformations having different solvation pattern are also investigated. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Attosecond relative delay among xenon 5p, 5s, and 4d photoionization

NASA Astrophysics Data System (ADS)

Magrakvelidze, Maia; Madjet, Mohamed; Chakraborty, Himadri

2017-04-01

Attosecond Wigner-Smith (WS) time delays of the photoemissions of Xe valence 5p, 5s, and core 4d electrons are investigated in details using the time-dependent local density approximation (TDLDA). Electron correlations determine the energy-dependent structures in ionization phases of the dipole channels and in the resulting WS delays at various shape resonances, induced by the collective motion of 4d electrons, and at various Cooper minima. We find that our calculation closely agrees with the streaking measurement for the delay of 4d relative to 5s, and predicts accelerated emission of 5p with respect to 4d as was experimentally observed at similar photon energies for Xe atoms adsorbed on the tungsten surface. This work was supported by the U.S. National Science Foundation.
Recovery of the parameters of cancellous bone by inversion of effective velocities, and transmission and reflection coefficients

NASA Astrophysics Data System (ADS)

Buchanan, James L.; Gilbert, Robert P.; Ou, Miao-jung Y.

2011-12-01

Estimating the parameters of an elastic or poroelastic medium from reflected or transmitted acoustic data is an important but difficult problem. Use of the Nelder-Mead simplex method to minimize an objective function measuring the discrepancy between some observable and its value calculated from a model for a trial set of parameters has been tried by several authors. In this paper, the difficulty with this direct approach, which is the existence of numerous local minima of the objective function, is documented for the in vitro experiment in which a specimen in a water tank is subject to an ultrasonic pulse. An indirect approach, based on the numerical solution of the equations for a set of ‘effective’ velocities and transmission coefficients, is then observed empirically to ameliorate the difficulties posed by the direct approach.
Range image registration based on hash map and moth-flame optimization

NASA Astrophysics Data System (ADS)

Zou, Li; Ge, Baozhen; Chen, Lei

2018-03-01

Over the past decade, evolutionary algorithms (EAs) have been introduced to solve range image registration problems because of their robustness and high precision. However, EA-based range image registration algorithms are time-consuming. To reduce the computational time, an EA-based range image registration algorithm using hash map and moth-flame optimization is proposed. In this registration algorithm, a hash map is used to avoid over-exploitation in registration process. Additionally, we present a search equation that is better at exploration and a restart mechanism to avoid being trapped in local minima. We compare the proposed registration algorithm with the registration algorithms using moth-flame optimization and several state-of-the-art EA-based registration algorithms. The experimental results show that the proposed algorithm has a lower computational cost than other algorithms and achieves similar registration precision.
MULTIPLE OUTFLOWS IN THE GIANT ERUPTION OF A MASSIVE STAR

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

Humphreys, Roberta M.; Gordon, Michael S.; Jones, Terry J.

The supernova impostor PSN J09132750+7627410 in NGC 2748 reached a maximum luminosity of ≈−14 mag. It was quickly realized that it was not a true supernova, but another example of a nonterminal giant eruption. PSN J09132750+7627410 is distinguished by multiple P Cygni absorption minima in the Balmer emission lines that correspond to outflow velocities of −400, −1100, and −1600 km s{sup −1}. Multiple outflows have been observed in only a few other objects. In this paper we describe the evolution of the spectrum and the P Cygni profiles for 3 months past maximum, the post-maximum formation of a cool, densemore » wind, and the identification of a possible progenitor. One of the possible progenitors is an infrared source. Its pre-eruption spectral energy distribution suggests a bolometric luminosity of −8.3 mag and a dust temperature of 780 K. If it is the progenitor, it is above the AGB limit, unlike the intermediate-luminosity red transients. The three P Cygni profiles could be due to ejecta from the current eruption, the wind of the progenitor, or previous mass-loss events. We suggest that they were all formed as part of the same high-mass-loss event and are due to material ejected at different velocities or energies. We also suggest that multiple outflows during giant eruptions may be more common than reported.« less
The effects of constant and diel-fluctuating temperature acclimation on the thermal tolerance, swimming capacity, specific dynamic action and growth performance of juvenile Chinese bream.

PubMed

Peng, Jing; Cao, Zhen-Dong; Fu, Shi-Jian

2014-10-01

We investigated the effects of constant and diel-fluctuating temperature acclimation on the thermal tolerance, swimming capacity, specific dynamic action (SDA) and growth performance of juvenile Chinese bream (Parabramis pekinensis). The critical thermal maxima (CTmax), critical thermal minima (CTmin), lethal thermal maxima (LTmax), lethal thermal minima (LTmin), critical swimming speed (Ucrit) and fast-start escape response after 30 d acclimation to three constant temperatures (15, 20 and 25 °C) and one diel-fluctuating temperature (20±5 °C) were measured. In addition, feeding rate (FR), feeding efficiency (FE) and specific growth rate (SGR) were measured. The diel-fluctuating temperature group showed lower CTmin than the 20 °C group but a similar CTmax, indicating a wider thermal scope. SDA linearly increased with the temperature. Temperature variation between 20 and 25 °C had little effect on either swimming or growth performance. However, fish in the 15 °C group exhibited much poorer swimming and growth performance than those in the 20 °C group. Ucrit decreased slightly under low acclimation temperature due to the pronounced improvement in swimming efficiency under cold temperature. Fish in the diel-fluctuating temperature group fed more but exhibited similar SGR compared to 20 °C group, possibly due in part to an increase in energy expenditure to cope with the temperature fluctuation. The narrower thermal scope and lower CTmax of Chinese bream together with the conservation of CTmax with temperature acclimation, suggests that local water temperature elevations may have more profound effects on Chinese bream than on other fish species in the Three Gorges Reservoir. Copyright © 2014 Elsevier Inc. All rights reserved.
A reexamination of the QBO period modulation by the solar cycle

NASA Astrophysics Data System (ADS)

Fischer, P.; Tung, K. K.

2008-04-01

Using the updated Singapore wind from 1953 to 2007 for the lower stratosphere 70-10 hPa, courtesy of Barbara Naujokat of Free University of Berlin, we examine the variation of the period of the Quasi-Biennial Oscillation (QBO) as a function of height and its modulation in time by the 11-year solar cycle. The analysis is supplemented by the ERA-40 reanalysis up to 1 hPa. Previously, it was reported that the descent of the easterly shear zone tends to stall near 30 hPa during solar minimum, leading to a lengthened QBO westerly duration near 44-50 hPa and the reported anticorrelation of the westerly duration and the solar cycle. Using an objective method, continuous wavelet transform (CWT), for the determination of local QBO period, we find that the whole QBO period is almost invariant with respect to height, so that the stalling mechanism affects only the partition of the whole period between easterly and westerly durations. Using this longest data set available for equatorial stratospheric wind, which spans five and half solar cycles (six solar minima), we find that in three solar minima, the QBO period is lengthened, while in the remaining almost three solar cycles, the QBO period is lengthened instead at solar maxima. We suggest that the decadal variation of the QBO period originates in the upper stratosphere, where the solar-ozone radiative influence is strong. The solar modulation of the QBO period is found to be nonstationary; the averaged effect cannot be determined unless the data record is much longer. In shorter records, the correlation can change sign, as we have found in segments of the longest record available, with or without lag.
Toward a detailed understanding of search trajectories in fragment assembly approaches to protein structure prediction

PubMed Central

Handl, Julia; Lovell, Simon C.

2016-01-01

ABSTRACT Energy functions, fragment libraries, and search methods constitute three key components of fragment‐assembly methods for protein structure prediction, which are all crucial for their ability to generate high‐accuracy predictions. All of these components are tightly coupled; efficient searching becomes more important as the quality of fragment libraries decreases. Given these relationships, there is currently a poor understanding of the strengths and weaknesses of the sampling approaches currently used in fragment‐assembly techniques. Here, we determine how the performance of search techniques can be assessed in a meaningful manner, given the above problems. We describe a set of techniques that aim to reduce the impact of the energy function, and assess exploration in view of the search space defined by a given fragment library. We illustrate our approach using Rosetta and EdaFold, and show how certain features of these methods encourage or limit conformational exploration. We demonstrate that individual trajectories of Rosetta are susceptible to local minima in the energy landscape, and that this can be linked to non‐uniform sampling across the protein chain. We show that EdaFold's novel approach can help balance broad exploration with locating good low‐energy conformations. This occurs through two mechanisms which cannot be readily differentiated using standard performance measures: exclusion of false minima, followed by an increasingly focused search in low‐energy regions of conformational space. Measures such as ours can be helpful in characterizing new fragment‐based methods in terms of the quality of conformational exploration realized. Proteins 2016; 84:411–426. © 2016 The Authors Proteins: Structure, Function, and Bioinformatics Published by Wiley Periodicals, Inc. PMID:26799916
Functional group placement in protein binding sites: a comparison of GRID and MCSS

NASA Astrophysics Data System (ADS)

Bitetti-Putzer, Ryan; Joseph-McCarthy, Diane; Hogle, James M.; Karplus, Martin

2001-10-01

One approach to combinatorial ligand design begins by determining optimal locations (i.e., local potential energy minima) for functional groups in the binding site of a target macromolecule. MCSS and GRID are two methods, based on significantly different algorithms, which are used for this purpose. A comparison of the two methods for the same functional groups is reported. Calculations were performed for nonpolar and polar functional groups in the internal hydrophobic pocket of the poliovirus capsid protein, and on the binding surface of the src SH3 domain. The two approaches are shown to agree qualitatively; i.e., the global characteristics of the functional group maps generated by MCSS and GRID are similar. However, there are significant differences in the relative interaction energies of the two sets of minima, a consequence of the different functional form used to evaluate polar interactions (electrostatics and hydrogen bonding) in the two methods. The single sphere representation used by GRID affords only positional information, supplemented by the identification of hydrogen bonding interactions. By contrast, the multi-atom representation of most MCSS groups yields in both positional and orientational information. The two methods are most similar for small functional groups, while for larger functional groups MCSS yields results consistent with GRID but superior in detail. These results are in accord with the somewhat different purposes for which the two methods were developed. GRID has been used mainly to introduce functionalities at specific positions in lead compounds, in which case the orientation is predetermined by the structure of the latter. The orientational information provided by MCSS is important for its use in the de novo design of large, multi-functional ligands, as well as for improving lead compounds.
Effect of Methyl Substitution on the N-H···O Interaction in Complexes of Pyrrole with Water, Methanol, and Dimethyl Ether: Matrix Isolation Infrared Spectroscopy and ab Initio Computational Studies.

PubMed

Sarkar, Shubhra; Ramanathan, N; Sundararajan, K

2018-03-08

Hydrogen-bonded interactions of pyrrole with water and methanol have been studied using matrix isolation infrared spectroscopy and compared with the calculation performed on dimethyl ether. Computations carried out at MP2/aug-cc-pVDZ level of theory yielded two minima for the pyrrole-water and pyrrole-methanol complexes. The global and local minima correspond to the N-H···O and O-H···π complexes, respectively, where the N-H group of pyrrole interacts with oxygen of water/methanol and O-H of water and methanol interacts with the π cloud of pyrrole. Computations performed on the pyrrole-dimethyl ether gave only N-H···O type complex. From the experimental vibrational wavenumber shifts in the N-H stretching and N-H bending modes of pyrrole, as well as in the O-H stretching modes of water and methanol, the 1:1 N-H···O complexes were discerned. The strength of the N-H···O hydrogen bond and the corresponding shift in the N-H stretching vibrational wavenumbers increases in the order pyrrole-water < pyrrole-methanol < pyrrole-dimethyl ether, where a proton is successively replaced by a methyl group. Apart from the 1:1 complexes, higher clusters of 2:1 and 1:2 pyrrole-water and pyrrole-methanol complexes were also generated in N 2 matrix. Atoms in molecules and natural bond orbital analyses were carried out at the MP2/aug-cc-pVDZ level to understand the nature of interaction in the 1:1 pyrrole-water, pyrrole-methanol and pyrrole-dimethyl ether complexes.

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