Sample records for blidingia minima ulvales

  1. Exploring bacteria-induced growth and morphogenesis in the green macroalga order Ulvales (Chlorophyta)

    PubMed Central

    Wichard, Thomas

    2015-01-01

    Green macroalgae, such as Ulvales, lose their typical morphology completely when grown under axenic conditions or in the absence of the appropriate microbiome. As a result, slow growing aberrant phenotypes or even callus-like morphotypes are observed in Ulvales. The cross-kingdom interactions between marine algae and microorganisms are hence not only restricted by the exchange of macronutrients, including vitamins and nutrients, but also by infochemicals such as bacterial morphogenetic compounds. The latter are a fundamental trait mediating the mutualism within the chemosphere where the organisms interact with each other via compounds in their surroundings. Approximately 60 years ago, pilot studies demonstrated that certain bacteria promote growth, whereas other bacteria induce morphogenesis; this is particularly true for the order of Ulvales. However, only slow progress was made towards the underlying mechanism due to the complexity of, for example, algal cultivation techniques, and the lack of standardized experiments in the laboratory. A breakthrough in this research was the discovery of the morphogenetic compound thallusin, which was isolated from an epiphytic bacterium and induces normal germination restoring the foliaceous morphotypes of Monostroma. Owing to the low concentration, the purification and structure elucidation of highly biologically active morphogenetic compounds are still challenging. Recently, it was found that only the combination of two specific bacteria from the Rhodobacteraceae and Flavobacteriaceae can completely recover the growth and morphogenesis of axenic Ulva mutabilis cultures forming a symbiotic tripartite community by chemical communication. This review combines literature detailing evidences of bacteria-induced morphogenesis in Ulvales. A set of standardized experimental approaches is further proposed for the preparation of axenic algal tissues, bacteria isolation, co-cultivation experiments, and the analysis of the chemosphere

  2. 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.

  3. 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

  4. 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...

  5. 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...

  6. 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...

  7. 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...

  8. 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...

  9. 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.

  10. 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

  11. 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)

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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...

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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).

  10. [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.

  11. Isolation and characterization of a cDNA encoding a heat shock protein 70 from a sterile mutant of Ulva pertusa (Ulvales, Chlorophyta).

    PubMed

    Tominaga, Hiroshi; Coury, Daniel Adam; Amano, Hideomi; Kakinuma, Makoto

    2010-03-01

    Synthesis and accumulation of molecular chaperones are universal responses found in all cellular organisms when exposed to a variety of unfavorable conditions. Heat shock protein 70 (Hsp70), which is one of the major classes of molecular chaperones, plays a particularly important role in cellular stress responses, and the Hsp70 system is the most intensely studied in higher plants and algae. Therefore, we isolated and characterized a cDNA clone encoding Hsp70 from a sterile strain of Ulva pertusa (Ulvales, Chlorophyta). The sterile U. pertusa Hsp70 (UpHsp70) cDNA consisted of 2,272 nucleotides and had an open reading frame encoding a polypeptide of 663 amino acid (AA) residues with a molecular mass of 71.7 kDa. Amino acid alignment and phylogenetic analysis of Hsp70s from other organisms showed that UpHsp70 was more similar to cytoplasmic Hsp70s from green algae and higher plants (> or =75%) than to those from other algae and microorganisms. Southern blot analysis indicated that the sterile U. pertusa genome had at least four cytoplasmic Hsp70-encoding genes. UpHsp70 mRNA levels were significantly affected by diurnal changes, rapidly increased by high-temperature stress, and gradually increased by exposure to copper, cadmium, and lead. These results suggest that UpHsp70 plays particularly important roles in adaptation to high-temperature conditions and diurnal changes, and is potentially involved in tolerance to heavy metal toxicity.

  12. 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

  13. 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.

  14. 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.

  15. 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...

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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).

  16. Robust Speech Enhancement Using Two-Stage Filtered Minima Controlled Recursive Averaging

    NASA Astrophysics Data System (ADS)

    Ghourchian, Negar; Selouani, Sid-Ahmed; O'Shaughnessy, Douglas

    In this paper we propose an algorithm for estimating noise in highly non-stationary noisy environments, which is a challenging problem in speech enhancement. This method is based on minima-controlled recursive averaging (MCRA) whereby an accurate, robust and efficient noise power spectrum estimation is demonstrated. We propose a two-stage technique to prevent the appearance of musical noise after enhancement. This algorithm filters the noisy speech to achieve a robust signal with minimum distortion in the first stage. Subsequently, it estimates the residual noise using MCRA and removes it with spectral subtraction. The proposed Filtered MCRA (FMCRA) performance is evaluated using objective tests on the Aurora database under various noisy environments. These measures indicate the higher output SNR and lower output residual noise and distortion.

  17. 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.

  18. Investigations on the feeding habits of the rocky-shore mite Hyadesia fusca (Acari: Astigmata: Hyadesiidae): diet range, food preference, food quality, and the implications for distribution patterns

    NASA Astrophysics Data System (ADS)

    Bücking, Jens

    1998-06-01

    Within the food web of estuarine and marine rocky shore ecosystems phytophagous mites of terrestrial and marine origin constitute an important part as grazers on algae and as a food source for certain arthropods, especially zoophagous mites. This investigation deals with the feeding biology of Hyadesia fusca taking as an example a population located on an artificial rocky shore of the middle Weser estuary in Northern Germany. The species is characterized by a broad diet range; in feeding experiments diatoms, lichens, detritus as well as blue, red and green algae were accepted. Even analyses of faecal pellets produced by field specimen suggest a non-specific feeding habit. However, the influence of certain diets on mortality, offspring number and rearing success showed that the food quality differs significantly. The most suitable food, the Ulvaceae Blidingia, was clearly preferred in a series of pairwise choice tests. These findings correlate with the vertical zonation of the field population i.e.: higher population densities in the vegetation zone dominated by Blidingia. It can be concluded that in addition to abiotic factors food supply could play an important role for distribution patterns of phytophagous mites.

  19. Antioxidant and anti-inflammatory activities of aqueous extract of Centipeda minima.

    PubMed

    Huang, Shyh-Shyun; Chiu, Chuan-Sung; Lin, Tsung-Hui; Lee, Min-Min; Lee, Chao-Ying; Chang, Shu-Jen; Hou, Wen-Chi; Huang, Guan-Jhong; Deng, Jeng-Shyan

    2013-05-20

    Centipeda minima (L.) is traditionally used in Chinese folk medicine for the treatments of rhinitis, sinusitis, relieving pain, reducing swelling, and treating cancer for a long history in Taiwan. However, there is no scientific evidence which supports the use in the literature. The aim of this study was to evaluate the antioxidant and anti-inflammatory activities of the aqueous extract of Centipeda minima (ACM). The following activities were investigated: antioxidant activities [2,2'-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid) (ABTS), DPPH (1,1-diphenyl-2-picrylhydrazyl)], and anti-inflammatory [lipopolysaccharide (LPS) induced nitric oxide (NO) production in RAW264.7 macrophages and paw-edema induced by λ-carrageenan (Carr)]. We also investigated the anti-inflammatory mechanism of ACM via studies of the activities of catalase (CAT), superoxide dismutase (SOD), and glutathione peroxidase (GPx) and the levels of malondialdehyde (MDA) in the edema paw. Serum NO, tumor necrosis factor α (TNF-α), and interleukin-1β (IL-1β) were also measured in vivo. In HPLC analysis, the fingerprint chromatogram of ACM was established. ACM showed the highest TEAC and DPPH radical scavenging activities, respectively. ACM also had highest contents of polyphenol and flavonoid contents. We evaluated that ACM and the reference compound of protocatechualdehyde and caffeic acid decreased the LPS-induced NO production in RAW264.7 cells. Administration of ACM showed a concentration dependent inhibition on paw edema development after Carr treatment in mice. The anti-inflammatory effects of ACM could be via NO, TNF-α, and IL-1β suppressions and associated with the increase in the activities of antioxidant enzymes. Western blotting revealed that ACM decreased Carr-induced inducible nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX-2) expressions. Anti-inflammatory mechanisms of ACM might be correlated to the decrease in the level of Malondialdehyde (MDA), iNOS, and COX-2 via

  20. 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

  1. 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....

  2. 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.

  3. Invertebrate and fish assemblage relations to dissolved Oxygen minima in lowland streams of southwestern Louisiana

    USGS Publications Warehouse

    Justus, B.G.; Mize, Scott V.; Kroes, Daniel; Wallace, James E.

    2012-01-01

    Dissolved oxygen (DO) concentrations in lowland streams are naturally lower than those in upland streams; however, in some regions where monitoring data are lacking, DO criteria originally established for upland streams have been applied to lowland streams. This study investigated the DO concentrations at which fish and invertebrate assemblages at 35 sites located on lowland streams in southwestern Louisiana began to demonstrate biological thresholds.Average threshold values for taxa richness, diversity and abundance metrics were 2.6 and 2.3 mg/L for the invertebrate and fish assemblages, respectively. These thresholds are approximately twice the DO concentration that some native fish species are capable of tolerating and are comparable with DO criteria that have been recently applied to some coastal streams in Louisiana and Texas. DO minima >2.5 mg/L were favoured for all but extremely tolerant taxa. Extremely tolerant taxa had respiratory adaptations that gave them a competitive advantage, and their success when DO minima were <2 mg/L could be related more to reductions in competition or predation than to DO concentration directly.DO generally had an inverse relation to the amount of agriculture in the buffer area; however, DO concentrations at sites with both low and high amounts of agriculture (including three least-disturbed sites) declined to <2.5 mg/L. Thus, although DO fell below a concentration that was identified as an approximate biological threshold, sources of this condition were sometimes natural (allochthonous material) and had little relation to anthropogenic activity.

  4. 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.

  5. Magnetically Sleepy Stars: An X-ray Survey of Candidate Stars in Extended Magnetic Minima

    NASA Astrophysics Data System (ADS)

    Saar, Steven

    2010-09-01

    The Sun occasionally slips into periods of extended magnetic quiescence where the normal magnetic cycle largely ceases (e.g., the Maunder minimum). Understanding these episodes is important for understanding non-linear magnetic dynamos and the Earth's radiation budget. We have developed a new method for determining which stars may be in the stellar analog of these magnetic minima. We propose to study five such stars with Chandra ACIS-S. Combined with archival spectra of more stars, we can 1) explore (by proxy) properties of the solar corona in a Maunder-like minimum, 2) determine what stellar properties affect this state, and 3) investigate the coronal product of the residual turbulent dynamo in a solar mass star.

  6. Atlantic forcing of Western Mediterranean winter rain minima during the last 12,000 years

    NASA Astrophysics Data System (ADS)

    Zielhofer, Christoph; Fletcher, William J.; Mischke, Steffen; De Batist, Marc; Campbell, Jennifer F. E.; Joannin, Sebastien; Tjallingii, Rik; El Hamouti, Najib; Junginger, Annett; Stele, Andreas; Bussmann, Jens; Schneider, Birgit; Lauer, Tobias; Spitzer, Katrin; Strupler, Michael; Brachert, Thomas; Mikdad, Abdeslam

    2017-02-01

    The limited availability of high-resolution continuous archives, insufficient chronological control, and complex hydro-climatic forcing mechanisms lead to many uncertainties in palaeo-hydrological reconstructions for the Western Mediterranean. In this study we present a newly recovered 19.63 m long core from Lake Sidi Ali in the North African Middle Atlas, a transition zone of Atlantic, Western Mediterranean and Saharan air mass trajectories. With a multi-proxy approach based on magnetic susceptibility, carbonate and total organic C content, core-scanning and quantitative XRF, stable isotopes of ostracod shells, charcoal counts, Cedrus pollen abundance, and a first set of diatom data, we reconstruct Western Mediterranean hydro-climatic variability, seasonality and forcing mechanisms during the last 12,000 yr. A robust chronological model based on AMS 14C dated pollen concentrates supports our high-resolution multi-proxy study. Long-term trends reveal low lake levels at the end of the Younger Dryas, during the mid-Holocene interval 6.6 to 5.4 cal ka BP, and during the last 3000 years. In contrast, lake levels are mostly high during the Early and Mid-Holocene. The record also shows sub-millennial- to centennial-scale decreases in Western Mediterranean winter rain at 11.4, 10.3, 9.2, 8.2, 7.2, 6.6, 6.0, 5.4, 5.0, 4.4, 3.5, 2.9, 2.2, 1.9, 1.7, 1.5, 1.0, 0.7, and 0.2 cal ka BP. Early Holocene winter rain minima are in phase with cooling events and millennial-scale meltwater discharges in the sub-polar North Atlantic. Our proxy parameters do not show so far a clear impact of Saharan air masses on Mediterranean hydro-climate in North Africa. However, a significant hydro-climatic shift at the end of the African Humid Period (∼5 ka) indicates a change in climate forcing mechanisms. The Late Holocene climate variability in the Middle Atlas features a multi-centennial-scale NAO-type pattern, with Atlantic cooling and Western Mediterranean winter rain maxima generally

  7. Biosynthesis of lead nanoparticles by the aquatic water fern, Salvinia minima Baker, when exposed to high lead concentration.

    PubMed

    Castro-Longoria, E; Trejo-Guillén, K; Vilchis-Nestor, A R; Avalos-Borja, M; Andrade-Canto, S B; Leal-Alvarado, D A; Santamaría, J M

    2014-02-01

    Salvinia minima Baker is a small floating aquatic fern that is efficient for the removal and storage of heavy metals such as lead and cadmium. In this study, we report that lead removal by S. minima causes large accumulation of lead inside the cells in the form of nanoparticles (PbNPs). The accumulation pattern of lead was analyzed in both, submerged root-like modified fronds (here named "roots"), and in its aerial leaf-like fronds ("leaves"). Analysis by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM) and high resolution transmission electron microscopy (HRTEM) confirmed the biosynthesis of PbNPs by the plant. In both, roots and leaves, PbNPs were found to accumulate almost exclusively at the cell wall and closely associated to the cell membrane. Two types of PbNPs shapes were found in cells of both tissues, those associated to the cell wall were quasi-spherical with 17.2±4.2 nm of diameter, while those associated to the cell membrane/cytoplasm were elongated. Elongated particles were 53.7±29.6 nm in length and 11.1±2.4 nm wide. Infrared spectroscopy (IR) results indicate that cellulose, lignin and pectin are the major components that may be acting as the reducing agents for lead ions; these findings strongly suggest the potential use of this fern to further explore the bio-assisted synthesis of heavy metal nanostructures. Copyright © 2013 Elsevier B.V. All rights reserved.

  8. A concept for reducing oceanic separation minima through the use of a TCAS-derived CDTI

    NASA Technical Reports Server (NTRS)

    Love, W. D.; Mcfarland, A. L.; Ludwick, J. S.

    1984-01-01

    A concept for using a cockpit display of traffic information (CDTI), as derived from a modified version of the Traffic Alert and Collision Avoidance System 2 (TCAS 2), to support reductions in air traffic separation minima for an oceanic track system is presented. The concept, and the TCAS modifications required to support it, are described. The feasibility of the concept is examined from a number of standpoints, including expected benefits, maximum alert rates, and possible transition strategies. Various implementation issues are analyzed. Pilot procedures are suggested for dealing with alert situations. Possible variations of the concept are also examined. Finally, recommendations are presented for other studies and simulation experiments which can be used to further verify the feasibility of the concept.

  9. A gentic survey of Salvinia minima in the southern United States

    USGS Publications Warehouse

    Madeira, Paul T.; Jacono, Colette 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 weevilCyrtobagous 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. minimaoutside of Florida.

  10. 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.

  11. 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.

  12. Depth-dose equivalent relationship for cosmic rays at various solar minima

    NASA Technical Reports Server (NTRS)

    Badhwar, G. D.; Cucinotta, F. A.; O'Neill, P. M.

    1993-01-01

    Galactic cosmic rays (GCR) pose a serious radiation hazard for long-duration missions. In designing a lunar habitat or a Mars transfer vehicle, the radiation exposure determines the GCR shielding thickness, and hence the weight of spacecraft. Using the spherically symmetric diffusion theory of the solar modulation of GCR, and data on the differential energy spectra of H, He, O, and Fe, from 1965 to 1989, it has been shown that (1) the flux is determined by the diffusion parameter which is a function of the time in the solar cycle, and (2) the fluxes in the 1954 and 1976-1977 solar minima were similar and higher than those in 1965. In this paper, we have extended the spherical solar modulation theory back to 1954. The 1954-1955 GCR flux was nearly the same as that from 1976 to 1977; the 1965 flux values were nearly the same as those in 1986. Using this theory we have obtained the GCR spectra for all the nuclei, and calculated the depth dose as a function of Al thickness. It is shown that the shielding required to stay below 0.5 Sv is 17.5 -3/+8 g/sq cm of Al, and 9 -1.5/+5 g/sq cm to stay below 0.6 Sv. The calculated dose equivalent using the ICRP 60 values for quality factors is about 15 percent higher than that calculated using the ICRP 26 value.

  13. Purification, structural characterization and anticancer activity of the novel polysaccharides from Rhynchosia minima root.

    PubMed

    Jia, Xuejing; Zhang, Chao; Qiu, Jianfeng; Wang, Lili; Bao, Jiaolin; Wang, Kai; Zhang, Yulin; Chen, Meiwan; Wan, Jianbo; Su, Huanxing; Han, Jianping; He, Chengwei

    2015-11-05

    Three novel acidic polysaccharides termed PRM1, PRM3 and PRM5 were purified from Rhynchosia minima root using DEAE-52 cellulose and sephadex G-150 column chromatography. Their structures were characterized by ultraviolet (UV) and Fourier transform infrared (FTIR) spectrometry, gel permeation chromatography (GPC), gas chromatography-mass spectrometry (GC-MS), and differential scanning colorimeter (DSC) analysis. The uronic acid contents of PRM1, PRM3 and PRM5 were 30.7%, 12.7% and 47.7%, respectively. PRM1 (143.2 kDa), PRM3 (105.3 kDa) and PRM5 (162.1 kDa) were heteropolysaccharides because they were composed of arabinose, mannose, glucose and galactose. Their enthalpy values were 201.0, 111.0 and 206.8 J/g, respectively. PRM3 and PRM1 exhibited strong in vitro anticancer activity against lung cancer A549 and liver cancer HepG2 cells in a dose-dependent manner. These findings suggested that PRM1 and PRM3 could be potentially developed as natural anticancer agents. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. 3D ELECTRON DENSITY DISTRIBUTIONS IN THE SOLAR CORONA DURING SOLAR MINIMA: ASSESSMENT FOR MORE REALISTIC SOLAR WIND MODELING

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

    Patoul, Judith de; Foullon, Claire; Riley, Pete, E-mail: j.depatoul@exeter.ac.uk, E-mail: c.foullon@exeter.ac.uk, E-mail: rileype@saic.com

    Knowledge of the electron density distribution in the solar corona put constraints on the magnetic field configurations for coronal modeling and on initial conditions for solar wind modeling. We work with polarized SOHO/LASCO-C2 images from the last two recent minima of solar activity (1996–1997 and 2008–2010), devoid of coronal mass ejections. The goals are to derive the 4D electron density distributions in the corona by applying a newly developed time-dependent tomographic reconstruction method and to compare the results between the two solar minima and with two magnetohydrodynamic models. First, we confirm that the values of the density distribution in thermodynamic models aremore » more realistic than in polytropic ones. The tomography provides more accurate distributions in the polar regions, and we find that the density in tomographic and thermodynamic solutions varies with the solar cycle in both polar and equatorial regions. Second, we find that the highest-density structures do not always correspond to the predicted large-scale heliospheric current sheet or its helmet streamer but can follow the locations of pseudo-streamers. We deduce that tomography offers reliable density distributions in the corona, reproducing the slow time evolution of coronal structures, without prior knowledge of the coronal magnetic field over a full rotation. Finally, we suggest that the highest-density structures show a differential rotation well above the surface depending on how they are magnetically connected to the surface. Such valuable information on the rotation of large-scale structures could help to connect the sources of the solar wind to their in situ counterparts in future missions such as Solar Orbiter and Solar Probe Plus.« less

  15. The Fe K Line Region Of η Carinae Around The X-ray Minima

    NASA Astrophysics Data System (ADS)

    Leyder, Jean-Christophe; Corcoran, M. F.; Henley, D. B.; Hamaguchi, K.; Ishibashi, K.; Pittard, J.

    2011-09-01

    We studied the Fe K line region of η Carinae with high-resolution X-ray Chandra grating spectra, using observations covering key phases around the last two X-ray minima (i.e. in 2003.5 and 2009). The line centroids are slightly redshifted, as opposed to the blueshifted lines observed at lower X-ray energies. This is the first observational evidence that the plasma producing the iron line emission is dynamically distinct from the plasma responsible for K-shell emission at lower energies, and is in agreement with the general colliding wind shock model. Gaussian modeling of the Fe XXV K-shell triplet blend shows apparent variations in centroid velocity, which are difficult to interpret as orbital motion of the companion star. Significant variability in the doppler broadening of the Fe K fluorescence emission line at 6.4 keV suggests that the formation of this line occurs in the wind of η Carinae at some particular phases. Of particular interest is the presence of a red wing in the profile of the Fe XXV triplet. This emission probably arises from iron in ionization states below Fe XXIV. Different mechanisms that might explain this emission will be discussed, e.g. an extremely bright, relatively cool, and heavily absorbed equilibrium plasma; emission from unshocked photoionized wind material; or assuming a fraction of the thermal plasma is not in ionization equilibrium.

  16. Identification of up-regulated genes from the metal-hyperaccumulator aquatic fern Salvinia minima Baker, in response to lead exposure.

    PubMed

    Leal-Alvarado, Daniel A; Martínez-Hernández, A; Calderón-Vázquez, C L; Uh-Ramos, D; Fuentes, G; Ramírez-Prado, J H; Sáenz-Carbonell, L; Santamaría, J M

    2017-12-01

    Lead (Pb) is one of the most serious environmental pollutants. The aquatic fern Salvinia minima Baker is capable to hyper-accumulate Pb in their tissues. However, the molecular mechanisms involved in its Pb accumulation and tolerance capacity are not fully understood. In order to investigate the molecular mechanisms that are activated by S. minima in response to Pb, we constructed a suppression subtractive hybridization library (SSH) in response to an exposure to 40μM of Pb(NO 3 ) 2 for 12h. 365 lead-related differentially expressed sequences tags (ESTs) were isolated and sequenced. Among these ESTs, 143 unique cDNA (97 were registered at the GenBank and 46 ESTs were not registered, because they did not meet the GenBank conditions). Those ESTs were identified and classified into 3 groups according to Blast2GO. In terms of metabolic pathways, they were grouped into 29 KEGG pathways. Among the ESTs, we identified some that might be part of the mechanism that this fern may have to deal with this metal, including abiotic-stress-related transcription factors, some that might be involved in tolerance mechanisms such as ROS scavenging, membrane protection, and those of cell homeostasis recovery. To validate the SSH library, 4 genes were randomly selected from the library and analyzed by qRT-PCR. These 4 genes were transcriptionally up-regulated in response to lead in at least one of the two tested tissues (roots and leaves). The present library is one of the few genomics approaches to study the response to metal stress in an aquatic fern, representing novel molecular information and tools to understand the molecular physiology of its Pb tolerance and hyperaccumulation capacity. Further research is required to elucidate the functions of the lead-induced genes that remain classified as unknown, to perhaps reveal novel molecular mechanisms of Pb tolerance and accumulation capacity in aquatic plants. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Amylase production by Preussia minima, a fungus of endophytic origin: optimization of fermentation conditions and analysis of fungal secretome by LC-MS

    PubMed Central

    2014-01-01

    Background Environmental screening programs are used to find new enzymes that may be utilized in large-scale industrial processes. Among microbial sources of new enzymes, the rationale for screening fungal endophytes as a potential source of such enzymes relates to the hypothesised mutualistic relationship between the endophyte and its host plant. There is a need for new microbial amylases that are active at low temperature and alkaline conditions as these would find industrial applications as detergents. Results An α-amylase produced by Preussia minima, isolated from the Australian native plant, Eremophilia longifolia, was purified to homogeneity through fractional acetone precipitation and Sephadex G-200 gel filtration, followed by DEAE-Sepharose ion exchange chromatography. The purified α-amylase showed a molecular mass of 70 kDa which was confirmed by zymography. Temperature and pH optima were 25°C and pH 9, respectively. The enzyme was activated and stabilized mainly by the metal ions manganese and calcium. Enzyme activity was also studied using different carbon and nitrogen sources. It was observed that enzyme activity was highest (138 U/mg) with starch as the carbon source and L-asparagine as the nitrogen source. Bioreactor studies showed that enzyme activity was comparable to that obtained in shaker cultures, which encourages scale-up fermentation for enzyme production. Following in-gel digestion of the purified protein by trypsin, a 9-mer peptide was sequenced and analysed by LC-ESI-MS/MS. The partial amino acid sequence of the purified enzyme presented similarity to α-amylase from Magnaporthe oryzae. Conclusions The findings of the present study indicate that the purified α-amylase exhibits a number of promising properties that make it a strong candidate for application in the detergent industry. To our knowledge, this is the first amylase isolated from a Preussia minima strain of endophytic origin. PMID:24602289

  18. Amylase production by Preussia minima, a fungus of endophytic origin: optimization of fermentation conditions and analysis of fungal secretome by LC-MS.

    PubMed

    Zaferanloo, Bita; Bhattacharjee, Shatabdi; Ghorbani, Mahmood M; Mahon, Peter J; Palombo, Enzo A

    2014-03-07

    Environmental screening programs are used to find new enzymes that may be utilized in large-scale industrial processes. Among microbial sources of new enzymes, the rationale for screening fungal endophytes as a potential source of such enzymes relates to the hypothesised mutualistic relationship between the endophyte and its host plant. There is a need for new microbial amylases that are active at low temperature and alkaline conditions as these would find industrial applications as detergents. An α-amylase produced by Preussia minima, isolated from the Australian native plant, Eremophilia longifolia, was purified to homogeneity through fractional acetone precipitation and Sephadex G-200 gel filtration, followed by DEAE-Sepharose ion exchange chromatography. The purified α-amylase showed a molecular mass of 70 kDa which was confirmed by zymography. Temperature and pH optima were 25°C and pH 9, respectively. The enzyme was activated and stabilized mainly by the metal ions manganese and calcium. Enzyme activity was also studied using different carbon and nitrogen sources. It was observed that enzyme activity was highest (138 U/mg) with starch as the carbon source and L-asparagine as the nitrogen source. Bioreactor studies showed that enzyme activity was comparable to that obtained in shaker cultures, which encourages scale-up fermentation for enzyme production. Following in-gel digestion of the purified protein by trypsin, a 9-mer peptide was sequenced and analysed by LC-ESI-MS/MS. The partial amino acid sequence of the purified enzyme presented similarity to α-amylase from Magnaporthe oryzae. The findings of the present study indicate that the purified α-amylase exhibits a number of promising properties that make it a strong candidate for application in the detergent industry. To our knowledge, this is the first amylase isolated from a Preussia minima strain of endophytic origin.

  19. Curvature and the visual perception of shape: theory on information along object boundaries and the minima rule revisited.

    PubMed

    Lim, Ik Soo; Leek, E Charles

    2012-07-01

    Previous empirical studies have shown that information along visual contours is known to be concentrated in regions of high magnitude of curvature, and, for closed contours, segments of negative curvature (i.e., concave segments) carry greater perceptual relevance than corresponding regions of positive curvature (i.e., convex segments). Lately, Feldman and Singh (2005, Psychological Review, 112, 243-252) proposed a mathematical derivation to yield information content as a function of curvature along a contour. Here, we highlight several fundamental errors in their derivation and in its associated implementation, which are problematic in both mathematical and psychological senses. Instead, we propose an alternative mathematical formulation for information measure of contour curvature that addresses these issues. Additionally, unlike in previous work, we extend this approach to 3-dimensional (3D) shape by providing a formal measure of information content for surface curvature and outline a modified version of the minima rule relating to part segmentation using curvature in 3D shape. Copyright 2012 APA, all rights reserved.

  20. 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

  1. Mediterranean (Annually?) Laminated Sediments of Miocene to Pleistocene age; a Study of Seasonal Variability During Precession Minima.

    NASA Astrophysics Data System (ADS)

    Huiskamp, F. P.; Hilgen, F. J.; Lourens, L. J.

    2001-05-01

    Laminated sediments are increasingly sought as an excellent archive of paleo-environmental change at a very high temporal resolution comparable to that of ice cores, tree rings and corals. They are found in widely different settings ranging from lacustrine and shallow to deep marine depositional environments. Laminated sediments dominantly reflect the annual cycle, but they can also have a daily or interannual origin or record episodic events such as storm floods. In the Mediterranean Neogene the most conspicuous type of sedimentary cycles is the alternation of homogeneous marls and brown to black coloured, often well-laminated beds enriched in organic carbon, termed sapropels. Sapropels are not distributed evenly or randomly in the stratigraphic succession but display characteristic cycle patterns which reflect the influence of the three orbital parameters (precession, obliquity, and eccentricity). Individual sapropels are related to precession minima and sapropel clusters to eccentricity maxima. Besides sapropels, several other types of laminites are found throughout the Mediterranean. We intend to study diatomites and diatomitic sapropels of Messinian to Pleistocene age which are present in several land sections in Southern Italy. Initial research focuses on the description and classification of laminations found in two Late Pliocene sapropels from the Vrica section of southern Italy. They may provide considerable insight into the biological and sedimentation responses to climate forcing at times of maximum seasonal contrast (i.e. precession minima). In this respect, it is of crucial importance to determine whether the laminations are of annual origin. At a later stage research will also focus on diatomites of various ages in order to compare the different types of laminations present. Such laminated sapropels and diatomites may be used as an excellent geochronometer to detect multi-annual to centennial periodicities in the Mediterranean paleoclimate. Image

  2. Leaching of lead by ammonium salts and EDTA from Salvinia minima biomass produced during aquatic phytoremediation.

    PubMed

    Núñez-López, Roberto Aurelio; Meas, Yunny; Gama, Silvia Citlalli; Borges, Raúl Ortega; Olguín, Eugenia J

    2008-06-15

    Plant biomass harvested after heavy-metal phytoremediation must be considered as a hazardous waste that should be contained or treated appropriately before disposal or reuse. As a potential method to detoxify the biomass and to convert this material to a suitable fertilizer or mulch, leaching of lead (Pb) from Salvinia minima biomass was studied by testing water, several aqueous ammonium salts, and EDTA solution as lead extractants. The research was carried out in two phases: (i) a leaching study to determine the lead-extraction efficiency of the different leachants, and (ii) a thermodynamic analysis to identify the likely reactions and stable Pb(II) species formed in the leaching systems of the most efficient leachants. Experimentally, lead concentrations measured in leached biomass and in leachates were significantly different among the various leachants. It was determined that the extraction strength of the leachants followed the order: EDTA>ammonium oxalate>water approximately ammonium nitrate>ammonium acetate, achieving Pb extraction efficiencies of 99%, 70%, 7.2%, 6.9% and 1.3%, respectively, in single-stage extractions. The thermodynamic study indicated that the dominant species produced by the leaching process should be the soluble species PbEDTA2- for EDTA system, and the insoluble Pb(COO)2S precipitate for the oxalate system.

  3. A close-up view on ITS2 evolution and speciation - a case study in the Ulvophyceae (Chlorophyta, Viridiplantae)

    PubMed Central

    2011-01-01

    Background The second Internal Transcriber Spacer (ITS2) is a fast evolving part of the nuclear-encoded rRNA operon located between the 5.8S and 28S rRNA genes. Based on crossing experiments it has been proposed that even a single Compensatory Base Change (CBC) in helices 2 and 3 of the ITS2 indicates sexual incompatibility and thus separates biological species. Taxa without any CBC in these ITS2 regions were designated as a 'CBC clade'. However, in depth comparative analyses of ITS2 secondary structures, ITS2 phylogeny, the origin of CBCs, and their relationship to biological species have rarely been performed. To gain 'close-up' insights into ITS2 evolution, (1) 86 sequences of ITS2 including secondary structures have been investigated in the green algal order Ulvales (Chlorophyta, Viridiplantae), (2) after recording all existing substitutions, CBCs and hemi-CBCs (hCBCs) were mapped upon the ITS2 phylogeny, rather than merely comparing ITS2 characters among pairs of taxa, and (3) the relation between CBCs, hCBCs, CBC clades, and the taxonomic level of organisms was investigated in detail. Results High sequence and length conservation allowed the generation of an ITS2 consensus secondary structure, and introduction of a novel numbering system of ITS2 nucleotides and base pairs. Alignments and analyses were based on this structural information, leading to the following results: (1) in the Ulvales, the presence of a CBC is not linked to any particular taxonomic level, (2) most CBC 'clades' sensu Coleman are paraphyletic, and should rather be termed CBC grades. (3) the phenetic approach of pairwise comparison of sequences can be misleading, and thus, CBCs/hCBCs must be investigated in their evolutionary context, including homoplasy events (4) CBCs and hCBCs in ITS2 helices evolved independently, and we found no evidence for a CBC that originated via a two-fold hCBC substitution. Conclusions Our case study revealed several discrepancies between ITS2 evolution in the

  4. Differential metabolism of diastereoisomeric diterpenes by Preussia minima, found as endophytic fungus in Cupressus lusitanica.

    PubMed

    Ud Din, Zia; de Medeiros, L S; Abreu, L M; Pfenning, Ludwig H; Lopes Jymeni, D B; Rodrigues-Filho, E

    2018-08-01

    The plant diastereoisomeric diterpenes ent-pimara-8(14)-15-dien-19-oic acid, obtained from Viguiera arenaria, and isopimara-8(14)-15-dien-18-oic acid, isolated from Cupressus lusitanica, were distinctly functionalized by the enzymes produced in whole cell cultures of the fungus Preussia minima, isolated from surface sterilized stems of C. lusitanica. The ent-pimaradienoic acid was transformed into the known 7β-hydroxy-ent-pimara-8(14)-15-dien-19-oic acid, and into the novel diterpenes 7-oxo-8 β-hydroxy-ent-pimara-8(14)-15-dien-19-oic and 7-oxo-9β-hydroxy-ent-pimara-8(14)-15-dien-19-oic acids. Isopimara-8(14)-15-dien-18-oic acid was converted into novel diterpenes 11α-hydroxyisopimara-8(14)-15-dien-18-oic acid, 7β,11α-dihydroxyisopimara-8(14)-15-dien-18-oic acid, and 1β,11α-dihydroxyisopimara-8(14)-15-dien-18-oic acid, along with the known 7β-hydroxyisopimara-8(14)-15-dien-18-oic acid. All compounds were isolated and fully characterized by 1D and 2D NMR, especially 13 C NMR. The diterpene bioproduct 7-oxo-9β-hydroxy-ent-pimara-8(14)-15-dien-19-oic acid is an isomer of sphaeropsidin C, a phytotoxin that affects cypress trees produced by Shaeropsis sapinea, one of the main phytopathogen of Cupressus. The differential metabolism of the diterpene isomers used as substrates for biotransformation was interpreted with the help of computational molecular docking calculations, considering as target enzymes those of cytochrome P450 group. Copyright © 2018 Elsevier Inc. All rights reserved.

  5. Ion-Stockmayer clusters: Minima, classical thermodynamics, and variational ground state estimates of Li+(CH3NO2)n (n = 1-20)

    NASA Astrophysics Data System (ADS)

    Curotto, E.

    2015-12-01

    Structural optimizations, classical NVT ensemble, and variational Monte Carlo simulations of ion Stockmayer clusters parameterized to approximate the Li+(CH3NO2)n (n = 1-20) systems are performed. The Metropolis algorithm enhanced by the parallel tempering strategy is used to measure internal energies and heat capacities, and a parallel version of the genetic algorithm is employed to obtain the most important minima. The first solvation sheath is octahedral and this feature remains the dominant theme in the structure of clusters with n ≥ 6. The first "magic number" is identified using the adiabatic solvent dissociation energy, and it marks the completion of the second solvation layer for the lithium ion-nitromethane clusters. It corresponds to the n = 18 system, a solvated ion with the first sheath having octahedral symmetry, weakly bound to an eight-membered and a four-membered ring crowning a vertex of the octahedron. Variational Monte Carlo estimates of the adiabatic solvent dissociation energy reveal that quantum effects further enhance the stability of the n = 18 system relative to its neighbors.

  6. Salinity minima, water masses and surface circulation in the Eastern Tropical Pacific off Mexico and surrounding areas

    NASA Astrophysics Data System (ADS)

    Portela, Esther; Beier, Emilio; Godínez, Victor; Castro, Rubén; Desmond Barton, Eric

    2016-04-01

    The seasonal variations of the water masses and their interactions are analyzed in the Tropical Pacific off Mexico (TPOM) and four contiguous areas of on the basis of new extensive hydrographic database. The regional water masses intervals are redefined in terms of Absolute Salinity (SA) in g kg-1 and Conservative Temperature (Θ) according to TEOS - 10. The California Current System Water (CCSW) mass is introduced as an improved description of the former California Current Water (CCW) together with the Subarctic Water (SAW) to describe better the characteristics of the components of the California Current System. Hydrographic data, Precipitation-Evaporation balance and geostrophic currents were used to investigate the origin and seasonality of two salinity minima in the area. The shallow salinity minimum of around 33.5 g kg-1 originated in the California Current System and became saltier but less dense water as it traveled to the southeast. It can be identified as a mixture of CCSW and tropical waters. The surface salinity minimum of 32 - 33 g kg-1 was seen as a sharp surface feature in the TPOM from August to November. It was produced by the arrival of tropical waters from the south in combination with the net precipitation in the area during these months. This result provides new evidence of the presence of the poleward-flowing Mexican Coastal Current and, for the first time, of its seasonal pattern of variation.

  7. Study of the Formation and Evolution of Precipitation Induced Sea Surface Salinity Minima in the Tropical Pacific Using HYCOM

    NASA Astrophysics Data System (ADS)

    Gallagher, R. L.

    2016-02-01

    During heavy rain events in the tropics, areas of relatively low salinity water collect on the ocean surface. Rainfall events increase the buoyancy of the ocean surface and impact upper ocean salinity and temperature profiles. This resists downward mixing and as a result can persist (SPURS II planning group, 2012; Oceanography 28(1) 150-159). Salinity at the surface adjusts through advective and diffusive mixing processes (Scott, J. et al, 2013; AGU Fall meeting abstracts). This project investigates the upper ocean salinity response in both advection and diffusion dominated regions. The changes in ocean surface salinity are tracked before, during, and after rainfall events. Data from a standard oceanographic model, HYCOM, are used to identify areas where each surface process is significant. Rainfall events are identified using a TRMM dataset. It provides a tropical rainfall analysis which uses amalgamated satellite data to develop detailed global precipitation grids between 50 o north and south latitude. TRMM is useful due its high temporal and spatial resolutions. The salinity response in HYCOM is tested against simple theoretical advective and diffusive mixing models. The magnitude of sea surface salinity minima, their persistence and the precision by which HYCOM can resolve these phenomena are of interest.

  8. Delayed build-up of Arctic ice sheets during 400,000-year minima in insolation variability.

    PubMed

    Hao, Qingzhen; Wang, Luo; Oldfield, Frank; Peng, Shuzhen; Qin, Li; Song, Yang; Xu, Bing; Qiao, Yansong; Bloemendal, Jan; Guo, Zhengtang

    2012-10-18

    Knowledge of the past variability of climate at high northern latitudes during astronomical analogues of the present interglacial may help to inform our understanding of future climate change. Unfortunately, long-term continuous records of ice-sheet variability in the Northern Hemisphere only are scarce because records of benthic (18)O content represent an integrated signal of changes in ice volume in both polar regions. However, variations in Northern Hemisphere ice sheets influence the Siberian High (an atmospheric pressure system), so variations in the East Asian winter monsoon (EAWM)--as recorded in the aeolian dust deposits on the Chinese Loess Plateau--can serve as a useful proxy of Arctic climate variability before the ice-core record begins. Here we present an EAWM proxy record using grain-size variations in two parallel loess sections representative of sequences across the whole of the Chinese Loess Plateau over the past 900,000 years. The results show that during periods of low eccentricity and precessional variability at approximately 400,000-year intervals, the grain-size-inferred intensity of the EAWM remains weak for up to 20,000 years after the end of the interglacial episode of high summer monsoon activity and strong pedogenesis. In contrast, there is a rapid increase in the EAWM after the end of most other interglacials. We conclude that, for both the 400,000-year interglacials, the weak EAWM winds maintain a mild, non-glacial climate at high northern latitudes for much longer than expected from the conventional loess and marine oxygen isotope records. During these times, the less-severe summer insolation minima at 65° N (ref. 4) would have suppressed ice and snow accumulation, leading to a weak Siberian High and, consequently, weak EAWM winds.

  9. Cytotoxic Activities of Physalis minima L. Chloroform Extract on Human Lung Adenocarcinoma NCI-H23 Cell Lines by Induction of Apoptosis

    PubMed Central

    Leong, Ooi Kheng; Muhammad, Tengku Sifzizul Tengku; Sulaiman, Shaida Fariza

    2011-01-01

    Physalis minima L. is reputed for having anticancer property. In this study, the chloroform extract of this plant exhibited remarkable cytotoxic activities on NCI-H23 (human lung adenocarcinoma) cell line at dose- and time-dependent manners (after 24, 48 and 72 h of incubation). Analysis of cell-death mechanism demonstrated that the extract exerted apoptotic programed cell death in NCI-H23 cells with typical DNA fragmentation, which is a biochemical hallmark of apoptosis. Morphological observation using transmission electron microscope (TEM) also displayed apoptotic characteristics in the treated cells, including clumping and margination of chromatins, followed by convolution of the nuclear and budding of the cells to produce membrane-bound apoptotic bodies. Different stages of apoptotic programed cell death as well as phosphatidylserine externalization were confirmed using annexin V and propidium iodide staining. Furthermore, acute exposure to the extract produced a significant regulation of c-myc, caspase-3 and p53 mRNA expression in this cell line. Due to its apoptotic effect on NCI-H23 cells, it is strongly suggested that the extract could be further developed as an anticancer drug. PMID:19541726

  10. Signatures of the Primordial Universe from Its Emptiness: Measurement of Baryon Acoustic Oscillations from Minima of the Density Field.

    PubMed

    Kitaura, Francisco-Shu; Chuang, Chia-Hsun; Liang, Yu; Zhao, Cheng; Tao, Charling; Rodríguez-Torres, Sergio; Eisenstein, Daniel J; Gil-Marín, Héctor; Kneib, Jean-Paul; McBride, Cameron; Percival, Will J; Ross, Ashley J; Sánchez, Ariel G; Tinker, Jeremy; Tojeiro, Rita; Vargas-Magana, Mariana; Zhao, Gong-Bo

    2016-04-29

    Sound waves from the primordial fluctuations of the Universe imprinted in the large-scale structure, called baryon acoustic oscillations (BAOs), can be used as standard rulers to measure the scale of the Universe. These oscillations have already been detected in the distribution of galaxies. Here we propose to measure BAOs from the troughs (minima) of the density field. Based on two sets of accurate mock halo catalogues with and without BAOs in the seed initial conditions, we demonstrate that the BAO signal cannot be obtained from the clustering of classical disjoint voids, but it is clearly detected from overlapping voids. The latter represent an estimate of all troughs of the density field. We compute them from the empty circumsphere centers constrained by tetrahedra of galaxies using Delaunay triangulation. Our theoretical models based on an unprecedented large set of detailed simulated void catalogues are remarkably well confirmed by observational data. We use the largest recently publicly available sample of luminous red galaxies from SDSS-III BOSS DR11 to unveil for the first time a >3σ BAO detection from voids in observations. Since voids are nearly isotropically expanding regions, their centers represent the most quiet places in the Universe, keeping in mind the cosmos origin and providing a new promising window in the analysis of the cosmological large-scale structure from galaxy surveys.

  11. Effect of seasonality and Cr(VI) on starch-sucrose partitioning and related enzymes in floating leaves of Salvinia minima.

    PubMed

    Rosa, Mariana; Prado, Carolina; Chocobar-Ponce, Silvana; Pagano, Eduardo; Prado, Fernando

    2017-09-01

    Effects of seasonality and increasing Cr(VI) concentrations on leaf starch-sucrose partitioning, sucrose- and starch-related enzyme activities, and carbon allocation toward leaf development were analyzed in fronds (floating leaves) of the floating fern Salvinia minima. Carbohydrates and enzyme activities of Cr-exposed fronds showed different patterns in winter and summer. Total soluble sugars, starch, glucose and fructose increased in winter fronds, while sucrose was higher in summer ones. Starch and soluble carbohydrates, except glucose, increased under increasing Cr(VI) concentrations in winter fronds, while in summer ones only sucrose increased under Cr(VI) treatment. In summer fronds starch, total soluble sugars, fructose and glucose practically stayed without changes in all assayed Cr(VI) concentrations. Enzyme activities related to starch and sucrose metabolisms (e.g. ADPGase, SPS, SS and AI) were higher in winter fronds than in summer ones. Total amylase and cFBPase activities were higher in summer fronds. Cr(VI) treatment increased enzyme activities, except ADPGase, in both winter and summer fronds but no clear pattern changes were observed. Data of this study show clearly that carbohydrate metabolism is differently perturbed by both seasonality and Cr(VI) treatment in summer and winter fronds, which affects leaf starch-sucrose partitioning and specific leaf area (SLA) in terms of carbon investment. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  12. Mitochondrion-to-Chloroplast DNA Transfers and Intragenomic Proliferation of Chloroplast Group II Introns in Gloeotilopsis Green Algae (Ulotrichales, Ulvophyceae)

    PubMed Central

    Turmel, Monique; Otis, Christian; Lemieux, Claude

    2016-01-01

    Abstract To probe organelle genome evolution in the Ulvales/Ulotrichales clade, the newly sequenced chloroplast and mitochondrial genomes of Gloeotilopsis planctonica and Gloeotilopsis sarcinoidea (Ulotrichales) were compared with those of Pseudendoclonium akinetum (Ulotrichales) and of the few other green algae previously sampled in the Ulvophyceae. At 105,236 bp, the G. planctonica mitochondrial DNA (mtDNA) is the largest mitochondrial genome reported so far among chlorophytes, whereas the 221,431-bp G. planctonica and 262,888-bp G. sarcinoidea chloroplast DNAs (cpDNAs) are the largest chloroplast genomes analyzed among the Ulvophyceae. Gains of non-coding sequences largely account for the expansion of these genomes. Both Gloeotilopsis cpDNAs lack the inverted repeat (IR) typically found in green plants, indicating that two independent IR losses occurred in the Ulvales/Ulotrichales. Our comparison of the Pseudendoclonium and Gloeotilopsis cpDNAs offered clues regarding the mechanism of IR loss in the Ulotrichales, suggesting that internal sequences from the rDNA operon were differentially lost from the two original IR copies during this process. Our analyses also unveiled a number of genetic novelties. Short mtDNA fragments were discovered in two distinct regions of the G. sarcinoidea cpDNA, providing the first evidence for intracellular inter-organelle gene migration in green algae. We identified for the first time in green algal organelles, group II introns with LAGLIDADG ORFs as well as group II introns inserted into untranslated gene regions. We discovered many group II introns occupying sites not previously documented for the chloroplast genome and demonstrated that a number of them arose by intragenomic proliferation, most likely through retrohoming. PMID:27503298

  13. 3D electron density distributions in the solar corona during solar minima: assessment for more realistic solar wind modeling

    NASA Astrophysics Data System (ADS)

    de Patoul, J.; Foullon, C.; Riley, P.

    2015-12-01

    Knowledge of the electron density distribution in the solar corona put constraints on the magnetic field configurations for coronal modeling, and on initial conditions for solar wind modeling. We work with polarized SOHO/LASCO-C2 images from the last two recent minima of solar activity (1996-1997 and 2008-2010), devoid of coronal mass ejections. We derive the 4D electron density distributions in the corona by applying a newly developed time-dependent tomographic reconstruction method. First we compare the density distributions obtained from tomography with magnetohydrodynamic (MHD) solutions. The tomography provides more accurate distributions of electron densities in the polar regions, and we find that the observed density varies with the solar cycle in both polar and equatorial regions. Second, we find that the highest-density structures do not always correspond to the predicted large-scale heliospheric current sheet or its helmet streamer but can follow the locations of pseudo-streamers. We conclude that tomography offers reliable density distribution in the corona, reproducing the slow time evolution of coronal structures, without prior knowledge of the coronal magnetic field over a full rotation. Finally, we suggest that the highest-density structures show a differential rotation well above the surface depending on how it is magnetically connected to the surface. Such valuable information on the rotation of large-scale structures could help to connect the sources of the solar wind to their in-situ counterparts in future missions such as Solar Orbiter and Solar Probe Plus. This research combined with the MHD coronal modeling efforts has the potential to increase the reliability for future space weather forecasting.

  14. Mitochondrion-to-Chloroplast DNA Transfers and Intragenomic Proliferation of Chloroplast Group II Introns in Gloeotilopsis Green Algae (Ulotrichales, Ulvophyceae).

    PubMed

    Turmel, Monique; Otis, Christian; Lemieux, Claude

    2016-09-19

    To probe organelle genome evolution in the Ulvales/Ulotrichales clade, the newly sequenced chloroplast and mitochondrial genomes of Gloeotilopsis planctonica and Gloeotilopsis sarcinoidea (Ulotrichales) were compared with those of Pseudendoclonium akinetum (Ulotrichales) and of the few other green algae previously sampled in the Ulvophyceae. At 105,236 bp, the G planctonica mitochondrial DNA (mtDNA) is the largest mitochondrial genome reported so far among chlorophytes, whereas the 221,431-bp G planctonica and 262,888-bp G sarcinoidea chloroplast DNAs (cpDNAs) are the largest chloroplast genomes analyzed among the Ulvophyceae. Gains of non-coding sequences largely account for the expansion of these genomes. Both Gloeotilopsis cpDNAs lack the inverted repeat (IR) typically found in green plants, indicating that two independent IR losses occurred in the Ulvales/Ulotrichales. Our comparison of the Pseudendoclonium and Gloeotilopsis cpDNAs offered clues regarding the mechanism of IR loss in the Ulotrichales, suggesting that internal sequences from the rDNA operon were differentially lost from the two original IR copies during this process. Our analyses also unveiled a number of genetic novelties. Short mtDNA fragments were discovered in two distinct regions of the G sarcinoidea cpDNA, providing the first evidence for intracellular inter-organelle gene migration in green algae. We identified for the first time in green algal organelles, group II introns with LAGLIDADG ORFs as well as group II introns inserted into untranslated gene regions. We discovered many group II introns occupying sites not previously documented for the chloroplast genome and demonstrated that a number of them arose by intragenomic proliferation, most likely through retrohoming. © The Author 2016. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution.

  15. VizieR Online Data Catalog: TU UMa light curves and maxima, CL Aur minima (Liska+, 2016)

    NASA Astrophysics Data System (ADS)

    Liska, J.; Skarka, M.; Mikulasek, Z.; Zejda, M.; Chrastina, M.

    2016-02-01

    Differential photometry for RR Lyrae star TU UMa in the 1st and 2nd file. The measurements were obtained using 24-inch and 1-inch telescopes, respectively. The observations were performed at the Masaryk University Observatory in Brno (3 nights, 24-inch), and at the private observatory in Brno (16 nights, 1-inch) in the Czech Republic from December 2013 to June 2014. Observing equipments consisted of 24-inch Newtonian telescope (600/2780mm, diameter/focal length) and a Moravian Instruments CCD camera G2-4000 with Stromgren photometric filters vby, and of 1-inch refractor (a photographic lens Sonnar 4/135mm, lens focal ratio/focal length) and ATIK 16IC CCD camera with green photometric filter with similar throughput as the Johnson V filter. Exposures were v - 60s, b - 30s, y - 30s, green - 30s. For the small aperture telescope, five frames were combined to a single image to achieve a better signal-to-noise ratio. The time resolution of a such combined frame is about 170s. CCD images were calibrated in a standard way (dark frame and flat field corrections). The C-Munipack software (Motl 2009) was used for this processing as well as for differential photometry. The comparison star BD+30 2165 was the same for both instruments, but the control stars were BD+30 2164 (for the 24-inch telescope) and HD 99593 (for the 1-inch telescope). The 3rd file contains maxima timings of TU UMa adopted from the GEOS RR Lyr database, from the latest publications, together with maxima timings determined in our study. Times of maxima were calculated from our observations, sky-surveys data (Hipparcos, NSVS, Pi of the Sky, SuperWASP), photographic measurements (project DASCH), and from several published datasets, in which the maxima were omitted or badly determined - Boenigk (1958AcA.....8...13B), Liakos, Niarchos (2011IBVS.6099....1L, 2011IBVS.5990....1L), Liu, Janes (1989ApJS...69..593L), Preston et al. (1961ApJ...133..484P). The 4th file contains minima timings of eclipsing binary CL Aur

  16. Ion-Stockmayer clusters: Minima, classical thermodynamics, and variational ground state estimates of Li{sup +}(CH{sub 3}NO{sub 2}){sub n} (n = 1–20)

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

    Curotto, E., E-mail: curotto@arcadia.edu

    2015-12-07

    Structural optimizations, classical NVT ensemble, and variational Monte Carlo simulations of ion Stockmayer clusters parameterized to approximate the Li{sup +}(CH{sub 3}NO{sub 2}){sub n} (n = 1–20) systems are performed. The Metropolis algorithm enhanced by the parallel tempering strategy is used to measure internal energies and heat capacities, and a parallel version of the genetic algorithm is employed to obtain the most important minima. The first solvation sheath is octahedral and this feature remains the dominant theme in the structure of clusters with n ≥ 6. The first “magic number” is identified using the adiabatic solvent dissociation energy, and it marksmore » the completion of the second solvation layer for the lithium ion-nitromethane clusters. It corresponds to the n = 18 system, a solvated ion with the first sheath having octahedral symmetry, weakly bound to an eight-membered and a four-membered ring crowning a vertex of the octahedron. Variational Monte Carlo estimates of the adiabatic solvent dissociation energy reveal that quantum effects further enhance the stability of the n = 18 system relative to its neighbors.« less

  17. Sequencing of small RNAs of the fern Pleopeltis minima (Polypodiaceae) offers insight into the evolution of the microrna repertoire in land plants

    PubMed Central

    Berruezo, Florencia; de Souza, Flávio S. J.; Picca, Pablo I.; Nemirovsky, Sergio I.; Martínez Tosar, Leandro; Rivero, Mercedes; Mentaberry, Alejandro N.

    2017-01-01

    MicroRNAs (miRNAs) are short, single stranded RNA molecules that regulate the stability and translation of messenger RNAs in diverse eukaryotic groups. Several miRNA genes are of ancient origin and have been maintained in the genomes of animal and plant taxa for hundreds of millions of years, playing key roles in development and physiology. In the last decade, genome and small RNA (sRNA) sequencing of several plant species have helped unveil the evolutionary history of land plants. Among these, the fern group (monilophytes) occupies a key phylogenetic position, as it represents the closest extant cousin taxon of seed plants, i.e. gymno- and angiosperms. However, in spite of their evolutionary, economic and ecological importance, no fern genome has been sequenced yet and few genomic resources are available for this group. Here, we sequenced the small RNA fraction of an epiphytic South American fern, Pleopeltis minima (Polypodiaceae), and compared it to plant miRNA databases, allowing for the identification of miRNA families that are shared by all land plants, shared by all vascular plants (tracheophytes) or shared by euphyllophytes (ferns and seed plants) only. Using the recently described transcriptome of another fern, Lygodium japonicum, we also estimated the degree of conservation of fern miRNA targets in relation to other plant groups. Our results pinpoint the origin of several miRNA families in the land plant evolutionary tree with more precision and are a resource for future genomic and functional studies of fern miRNAs. PMID:28494025

  18. Sequencing of small RNAs of the fern Pleopeltis minima (Polypodiaceae) offers insight into the evolution of the microrna repertoire in land plants.

    PubMed

    Berruezo, Florencia; de Souza, Flávio S J; Picca, Pablo I; Nemirovsky, Sergio I; Martínez Tosar, Leandro; Rivero, Mercedes; Mentaberry, Alejandro N; Zelada, Alicia M

    2017-01-01

    MicroRNAs (miRNAs) are short, single stranded RNA molecules that regulate the stability and translation of messenger RNAs in diverse eukaryotic groups. Several miRNA genes are of ancient origin and have been maintained in the genomes of animal and plant taxa for hundreds of millions of years, playing key roles in development and physiology. In the last decade, genome and small RNA (sRNA) sequencing of several plant species have helped unveil the evolutionary history of land plants. Among these, the fern group (monilophytes) occupies a key phylogenetic position, as it represents the closest extant cousin taxon of seed plants, i.e. gymno- and angiosperms. However, in spite of their evolutionary, economic and ecological importance, no fern genome has been sequenced yet and few genomic resources are available for this group. Here, we sequenced the small RNA fraction of an epiphytic South American fern, Pleopeltis minima (Polypodiaceae), and compared it to plant miRNA databases, allowing for the identification of miRNA families that are shared by all land plants, shared by all vascular plants (tracheophytes) or shared by euphyllophytes (ferns and seed plants) only. Using the recently described transcriptome of another fern, Lygodium japonicum, we also estimated the degree of conservation of fern miRNA targets in relation to other plant groups. Our results pinpoint the origin of several miRNA families in the land plant evolutionary tree with more precision and are a resource for future genomic and functional studies of fern miRNAs.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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

    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.

  5. 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

  6. 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.

  7. High-level ab initio calculations for the four low-lying families of minima of (H2O)(20): 1. Estimates of MP2/CBS binding energies and comparison with empirical potentials

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

    Fanourgakis, Georgios S.; Apra, Edoardo; Xantheas, Sotiris S.

    2004-08-08

    We report estimates of complete basis set (CBS) limits at the second-order Møller-Plesset perturbation level of theory (MP2) for the binding energies of the lowest lying isomers within each of the four major families of minima of (H2O)20. These were obtained by performing MP2 calculations with the family of correlation-consistent basis sets up to quadruple zeta quality, augmented with additional diffuse functions (aug-cc-pVnZ, n=D, T, Q). The MP2/CBS estimates are: -200.1 kcal/mol (dodecahedron, 30 hydrogen bonds), -212.6 kcal/mol (fused cubes, 36 hydrogen bonds), -215.0 (face-sharing pentagonal prisms, 35 hydrogen bonds) and –217.9 kcal/mol (edge-sharing pentagonal prisms, 34 hydrogen bonds). Themore » energetic ordering of the various (H2O)20 isomers does not follow monotonically the number of hydrogen bonds as in the case of smaller clusters such as the different isomers of the water hexamer. The dodecahedron lies ca. 18 kcal/mol higher in energy than the most stable edge-sharing pentagonal prism isomer. The TIP4P, ASP-W4, TTM2-R, AMOEBA and TTM2-F empirical potentials also predict the energetic stabilization of the edge-sharing pentagonal prisms with respect to the dodecahedron, albeit they universally underestimate the cluster binding energies with respect to the MP2/CBS result. Among them, the TTM2-F potential was found to predict the absolute cluster binding energies to within < 1% from the corresponding MP2/CBS values, whereas the error for the rest of the potentials considered in this study ranges from 3-5%.« less

  8. Activities: Activities to Introduce Maxima-Minima Problems.

    ERIC Educational Resources Information Center

    Pleacher, David

    1991-01-01

    Presented are student activities that involve two standard problems from geometry and calculus--the volume of a box and the bank shot on a pool table. Problem solving is emphasized as a method of inquiry and application with descriptions of the results using graphical, numerical, and physical models. (JJK)

  9. 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".

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. Low-Lying Energy Isomers and Global Minima of Aqueous Nanoclusters: Structures and Spectroscopic Features of the Pentagonal Dodecahedron (H2O)20 and (H3O)+(H2O)20

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

    Xantheas, Sotiris S.

    We rely on a hierarchy of methods to identify the low-lying isomers for the pentagonal dodecahedron (H2O)20 and the H3O+(H2O)20 clusters. Initial screening of isomers was performed with classical potentials [TIP4P, TTM2-F, TTM2.1-F for (H2O)20 and ASP for H3O+(H2O)20] and the networks obtained with those potentials were subsequently reoptimized at the DFT (B3LYP) and MP2 levels of theory. For the pentagonal dodecahedron (H2O)20 it was found that DFT (B3LYP) and MP2 produced the same global minimum. However, this was not the case for the H3O+(H2O)20 cluster, for which MP2 produced a different network for the global minimum when compared tomore » DFT (B3LYP). All low-lying minima of H3O+(H2O)20 correspond to hydrogen bonding networks having 9 ''free'' OH bonds and the hydronium ion on the surface of the cluster. The fact that DFT (B3LYP) and MP2 produce different results and issues related to the use of a smaller basis set, explains the discrepancy between the current results and the structure previously suggested [Science 304, 1137 (2004)] for the global minimum of the H3O+(H2O)20 cluster. Additionally, the IR spectra of the MP2 global minimum are closer to the experimentally measured ones than the spectra of the previously suggested DFT global minimum. The latter exhibit additional bands in the most red-shifted region of the OH stretching vibrations (corresponding to the ''fingerprint'' of the underlying hydrogen bonding network), which are absent from both the experimental as well as the spectra of the new structure suggested for the global minimum of this cluster.« less

  15. Derivative, Maxima and Minima in a Graphical Context

    ERIC Educational Resources Information Center

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

    2013-01-01

    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.…

  16. Periodicity and eclipse minima timing of CM Draconis.

    NASA Astrophysics Data System (ADS)

    Vázquez-Martín, S.; Deeg, H. J.; Dreizler, S.; von Essen, C.; Kozhevnikov, V. P.

    2015-05-01

    Periodic deviations from a linear ephemeris of a binary star's eclipses can indicate the presence of a third body in orbit around both. Hints for such companion around the M4.5/M4.5 binary CMDra were published by Deeg et al. (2008). The assignment of a planet in the CMDra system can however only be accepted if the earlier observed periodicity trends can be verified through further observations over several years. For eclipsing binary stars of low mass, the method of eclipse minimum timing allows one to set mass limits for the detection of a third body. Deeg et al. (2008) concluded that the two possibilities for the source of CMDra's timing variations that remain valid are a planet of a few Jupiter masses on a two decade-long orbit, or an object on a century-to-millenium long orbit with masses 1.5M_J < M_{p} < 0.1M_{⊙}. However, they concluded that it is necessary to do continued observations of the timing of CMDra's eclipses to be decisive regarding the continued viability of the sinusoidal-fit-model, and hence, about the validity of a Jovian-type planet in a circumbinary orbiting around the system. Here we update the analysis of Deeg et al. (2008), including further data presented in Morales et al. (2009r) and new observations taken at Ural Observatory (2008-2013). Eclipse minimum times were obtained using the Kwee-van-Woerden method.

  17. "Minima Pedagogica": Education, Thinking and Experience in Adorno

    ERIC Educational Resources Information Center

    Snir, Itay

    2017-01-01

    This article attempts to think of thinking as the essence of critical education. While contemporary education tends to stress the conveying of knowledge and skills needed to succeed in the present-day information society, the present article turns to the work of Theodor W. Adorno to develop alternative thinking about education, thinking and the…

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. [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.

  4. Strong sea forcing and warmer winter during solar minima ˜2765 yr B.P. recorded in the growth bands of Crassostrea sp . from the confluence of river Ganges, Eastern India

    NASA Astrophysics Data System (ADS)

    Banerjee, Yogaraj; Ghosh, Prosenjit; Bhushan, Ravi; Rahul, P.

    2018-06-01

    Long term variation of solar activity plays a key role in controlling climatic oscillations during glacial-interglacial cycles. The records of such climatic shifts can be retrieved from sedimentary archives in overbank deposits found in the estuary regions of major rivers in the tropics which are fed by glaciers. In this study we have shown the effect of solar variability on regional climate by altering the river discharge and incursion of warm water pool into the region adjoining Bay of Bengal during seasonal dry period. The incremental growth bands present in the modern day Meretrix sp and Late Holocene Crassostrea sp. were examined for reconstruction of temperature and water composition at the head bay region of the river Ganges. The conventional C14 techniques on fossil oyster yielded age of 2765 ± 130 yr B.P., which coincides with a solar minima. Analysis of clumped isotope thermometry on the growth bands provided temperature estimates for the growth of shells. The temperature estimates for the modern shell, suggesting range of values showed a range between 13° and 42°C, close to the observed temperatures recorded in the climatological data while the fossil shell had a range of values between 22° and 38°C. The δ18O measured in the aragonite together with the estimated temperature were used to deduce the water composition during growth at equilibrium condition. The water δ18O varied between -4.78‰ and 1.2‰ for the modern sample, close to the observed values of water measured near this locality, while the range in water composition inferred for the paleo samples was from -2.37‰ to 0.82‰, suggesting a stronger influence of sea water throughout the year. The results are consistent with the argument of infiltration of water from neighbouring warm water pool into the estuary. A similar approach can be extended to evaluate the effects of climate variability due to differential action of river discharge into the sea at seasonal time scales based on

  5. 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.

  6. 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

  7. 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

  8. 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.

  9. Characterization of the X~ 2A1, A~ 2B1, and X~ 2Π electronic states of the Ga2H molecule and the X~ 2A' and A~ 2A'' isomerization transition states connecting the three minima

    NASA Astrophysics Data System (ADS)

    Wang, Hongyan; Wang, Suyun; Yan, Ge; Yamaguchi, Yukio; Schaefer, Henry F.

    2006-01-01

    A wide range of highly correlated ab initio methods has been used to predict the geometrical parameters of the linear (X˜Π2) and H-bridged (X˜A12 and ÃB12) Ga2H isomers and two isomerization transition states (X˜A'2 and ÃA″2) connecting the three minima. Dipole moments and vibrational frequencies are also obtained. The global minimum X˜A12 ground state of the H-bridged GaHGa isomer is predicted to lie only 1.6 [1.9 with the zero-point vibrational energy (ZPVE) corrections] kcalmol-1 below the ÃB12 state. The X˜A12 state lies 5.4kcalmol-1 below the X˜Π2 ground state of the linear GaGaH isomer at the coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] level of theory with the augmented correlation-consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis set. The full triples coupled-cluster method is found to alter these CCSD(T) predictions by as much as 0.3kcalmol-1. The forward isomerization barriers from the linear ground state to the X˜A'2 and ÃA″2 transition states are determined to be 3.3 and 5.3kcalmol-1, respectively. The reverse isomerization barrier between the X˜A12 GaHGa structure and the X˜Π2 GaGaH structure is predicted to be 8.6 (8.2 with the ZPVE corrections) kcalmol-1 at the aug-cc-pVQZ CCSD(T) level of theory.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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

  15. 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

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. Divergent copies of the large inverted repeat in the chloroplast genomes of ulvophycean green algae.

    PubMed

    Turmel, Monique; Otis, Christian; Lemieux, Claude

    2017-04-20

    The chloroplast genomes of many algae and almost all land plants carry two identical copies of a large inverted repeat (IR) sequence that can pair for flip-flop recombination and undergo expansion/contraction. Although the IR has been lost multiple times during the evolution of the green algae, the underlying mechanisms are still largely unknown. A recent comparison of IR-lacking and IR-containing chloroplast genomes of chlorophytes from the Ulvophyceae (Ulotrichales) suggested that differential elimination of genes from the IR copies might lead to IR loss. To gain deeper insights into the evolutionary history of the chloroplast genome in the Ulvophyceae, we analyzed the genomes of Ignatius tetrasporus and Pseudocharacium americanum (Ignatiales, an order not previously sampled), Dangemannia microcystis (Oltmannsiellopsidales), Pseudoneochloris marina (Ulvales) and also Chamaetrichon capsulatum and Trichosarcina mucosa (Ulotrichales). Our comparison of these six chloroplast genomes with those previously reported for nine ulvophyceans revealed unsuspected variability. All newly examined genomes feature an IR, but remarkably, the copies of the IR present in the Ignatiales, Pseudoneochloris, and Chamaetrichon diverge in sequence, with the tRNA genes from the rRNA operon missing in one IR copy. The implications of this unprecedented finding for the mechanism of IR loss and flip-flop recombination are discussed.

  1. 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.

  2. First observed roost site of Vervain Hummingbird (mellisuga minima)

    Treesearch

    P.B. Hamel

    2012-01-01

    An observation of a roost site of a male Vervain Hummingbird in the Dominican Republic on 7 November 2010 is the first for this species. The bird chose an entirely exposed position on a very thin twig,

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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 .

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Deciphering Solar Magnetic Activity: On Grand Minima in Solar Activity

    NASA Astrophysics Data System (ADS)

    Mcintosh, Scott; Leamon, Robert

    2015-07-01

    The Sun provides the energy necessary to sustain our existence. While the Sun provides for us, it is also capable of taking away. The weather and climatic scales of solar evolution and the Sun-Earth connection are not well understood. There has been tremendous progress in the century since the discovery of solar magnetism - magnetism that ultimately drives the electromagnetic, particulate and eruptive forcing of our planetary system. There is contemporary evidence of a decrease in solar magnetism, perhaps even indicators of a significant downward trend, over recent decades. Are we entering a minimum in solar activity that is deeper and longer than a typical solar minimum, a "grand minimum"? How could we tell if we are? What is a grand minimum and how does the Sun recover? These are very pertinent questions for modern civilization. In this paper we present a hypothetical demonstration of entry and exit from grand minimum conditions based on a recent analysis of solar features over the past 20 years and their possible connection to the origins of the 11(-ish) year solar activity cycle.

  17. Grand minima and equatorial symmetry breaking in axisymmetric dynamo models

    NASA Astrophysics Data System (ADS)

    Brooke, John M.; Pelt, Jaan; Tavakol, Reza; Tworkowski, Andrew

    1998-04-01

    We consider the manner in which time-periodic solutions of an axisymmetric dynamo model can undergo breaking of equatorial symmetry, i.e. loss of pure dipolar or quadrupolar symmetry. By considering the symmetry group underlying the solutions, we show that the fluctuations responsible for the symmetry-breaking can be constrained such that they are in resonance with the former solution. They can then be amplified until they are comparable in magnitude to the former solution. If the bifurcation is supercritical, the amplitude of the fluctuation is stabilised and a stable mixed parity limit cycle is formed. If it is subcritical it gives rise to a recently identified form of intermittency, called icicle intermittency. This produces episodes in which the original solution and the fluctuation are almost exactly synchronised and the fluctuation grows exponentially in amplitude, interrupted by brief episodes where synchronicity is lost and the amplitude of the fluctuation declines rapidly by several orders of magnitude. During these latter episodes there is a significant dip in the amplitude of the total magnetic field. This model-independent analysis can produce quantitative predictions for the behaviour of this bifurcation and we provide evidence for this behaviour by analysing timeseries from four different mean-field dynamo models, where intermittency is observed without the need for stochastic, or chaotically driven, forcing terms in the dynamo equations. We compare these results with recent work on intermittency in dynamo models and consider their relevance to the intermittency present in solar and stellar cycles.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Development of a fluorescence in situ hybridization (FISH) method for rapid detection of Ulva prolifera

    NASA Astrophysics Data System (ADS)

    Zhang, Qing-Chun; Liu, Qing; Kang, Zhen-Jun; Yu, Ren-Cheng; Yan, Tian; Zhou, Ming-Jiang

    2015-09-01

    Large-scale green tides have occurred consecutively since 2007 in the Yellow Sea (YS), China. The dominant causative species of the green tides has been identified as Ulva prolifera. The origin of green tides in the YS has been traced back to the Subei Shoal based on the results of remote-sensing, numerical simulations and field investigations. However, it is difficult to study the early development of green tides in the Subei Shoal because of the mixture of multiple green algae and the morphological diversity of U. prolifera when under variable environmental conditions. In this study, a rapid and accurate fluorescence in situ hybridization (FISH) method was developed to detect U. prolifera from the community of green algae targeting the 5S rDNA spacer region of U. prolifera. Two specific probes, 5S-1 and 5S-2, were designed based on the sequences of the 5S rDNA spacer regions of U. prolifera, Ulva linza and Ulva flexuosa. Specificity of the FISH method was tested using the six species of green algae commonly occurring in the Subei Shoal, including U. prolifera, U. linza, U. flexuosa, Ulva compressa, Ulva pertusa and Blidingia sp. The results showed that only U. prolifera could be labeled with both probes. Probe 5S-1, which showed a much higher labeling efficiency on U. prolifera, was ultimately selected as the probe for the FISH detection. The sample preparation method was optimized, particularly for the mature green algae, by the addition of cellulase and proteinase K in the pre-hybridization solution. Labeling efficiency with the probe 5S-1 reached 96% on average under the optimized conditions. The successful development of the FISH method has been applied to qualitative and quantitative analysis of field samples collected from the YS, and the results indicate a potential use in future green algae studies.

  10. 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.

  11. 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.

  12. Ecological-floristic analysis of soil algae and cyanobacteria on the Tra-Tau and Yurak-Tau Mounts, Bashkiria

    NASA Astrophysics Data System (ADS)

    Bakieva, G. R.; Khaibullina, L. S.; Gaisina, L. A.; Kabirov, R. R.

    2012-09-01

    The species composition of the soil algae and cyanobacteria in the Tra-Tau and Yurak-Tau mountains is represented by 136 species belonging to five phyla: Cyanobacteria (56 species), Chlorophyta (52 species), Xanthophyta (13 species), Bacillariophyta (12 species), and Eustigmatophyta (3 species). Hantzschia amphioxys var. amphioxys, Hantzschia amphioxys var. constricta, Klebsormidium flaccidum, Leptolyngbya foveolarum, Luticola mutica, Navicula minima var. minima, Nostoc punctiforme, Phormidium jadinianum, Phormidium autumnale, and Pinnularia borealis were identified more often than other species. The composition of the algal flora depended on the soil properties; the higher plants also had a significant influence on the species composition of the soil algae.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Evidence for the coexistence of an anisotropic superconducting gap and nonlocal effects in the nonmagnetic superconductor LuNi2B2C.

    PubMed

    Park, Tuson; Chia, Elbert E M; Salamon, M B; Bauer, E D; Vekhter, I; Thompson, J D; Choi, Eun Mi; Kim, Heon Jung; Lee, Sung-Ik; Canfield, P C

    2004-06-11

    A study of the dependence of the heat capacity C(p)(alpha) on the field angle in LuNi2B2C reveals an anomalous disorder effect. For pure samples, C(p)(alpha) exhibits a fourfold variation as the field Hminima along <100> (alpha=0). A slightly disordered sample, however, develops anomalous secondary minima along <110> for mu(0)H>1 T, leading to an eightfold pattern at 2 K and 1.5 T. The anomalous pattern is discussed in terms of coexisting superconducting gap anisotropy and nonlocal effects.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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

  5. Grand Minima and Equatorward Propagation in a Cycling Stellar Convective Dynamo

    NASA Astrophysics Data System (ADS)

    Augustson, Kyle C.; Brun, Allan Sacha; Miesch, Mark; Toomre, Juri

    2015-08-01

    The 3-D magnetohydrodynamic (MHD) Anelastic Spherical Harmonic (ASH) code, using slope-limited diffusion, is employed to capture convective and dynamo processes achieved in a global-scale stellar convection simulation for a model solar-mass star rotating at three times the solar rate. The dynamo generated magnetic fields possesses many time scales, with a prominent polarity cycle occurring roughly every 6.2 years. The magnetic field forms large-scale toroidal wreaths, whose formation is tied to the low Rossby number of the convection in this simulation. The polarity reversals are linked to the weakened differential rotation and a resistive collapse of the large-scale magnetic field. An equatorial migration of the magnetic field is seen, which is due to the strong modulation of the differential rotation rather than a dynamo wave. A poleward migration of magnetic flux from the equator eventually leads to the reversal of the polarity of the high-latitude magnetic field. This simulation also enters an interval with reduced magnetic energy at low latitudes lasting roughly 16 years (about 2.5 polarity cycles), during which the polarity cycles are disrupted and after which the dynamo recovers its regular polarity cycles. An analysis of this grand minimum reveals that it likely arises through the interplay of symmetric and antisymmetric dynamo families. This intermittent dynamo state potentially results from the simulations relatively low magnetic Prandtl number. A mean-field-based analysis of this dynamo simulation demonstrates that it is of the α-Ω type. The time scales that appear to be relevant to the magnetic polarity reversal are also identified.

  6. Grand Minima and Equatorward Propagation in a Cycling Stellar Convective Dynamo

    NASA Astrophysics Data System (ADS)

    Augustson, Kyle; Brun, Allan Sacha; Miesch, Mark; Toomre, Juri

    2015-08-01

    The 3D MHD Anelastic Spherical Harmonic code, using slope-limited diffusion, is employed to capture convective and dynamo processes achieved in a global-scale stellar convection simulation for a model solar-mass star rotating at three times the solar rate. The dynamo-generated magnetic fields possesses many timescales, with a prominent polarity cycle occurring roughly every 6.2 years. The magnetic field forms large-scale toroidal wreaths, whose formation is tied to the low Rossby number of the convection in this simulation. The polarity reversals are linked to the weakened differential rotation and a resistive collapse of the large-scale magnetic field. An equatorial migration of the magnetic field is seen, which is due to the strong modulation of the differential rotation rather than a dynamo wave. A poleward migration of magnetic flux from the equator eventually leads to the reversal of the polarity of the high-latitude magnetic field. This simulation also enters an interval with reduced magnetic energy at low latitudes lasting roughly 16 years (about 2.5 polarity cycles), during which the polarity cycles are disrupted and after which the dynamo recovers its regular polarity cycles. An analysis of this grand minimum reveals that it likely arises through the interplay of symmetric and antisymmetric dynamo families. This intermittent dynamo state potentially results from the simulation’s relatively low magnetic Prandtl number. A mean-field-based analysis of this dynamo simulation demonstrates that it is of the α-Ω type. The timescales that appear to be relevant to the magnetic polarity reversal are also identified.

  7. Investigation of Times of Minima of Selected Early-Type Eclipsing Binaries

    NASA Astrophysics Data System (ADS)

    Mayer, Pavel; Wolf, Marek; Niarchos, P. G.; Gazeas, K. D.; Manimanis, V. N.; Chochol, Drahomír

    2006-08-01

    New precise times of minimum light for several early-type eclipsing binaries were obtained at three observatories. The changes of period of the following measured binaries are discussed: V1182 Aql, LY Aur, SZ Cam, FZ CMa, QZ Car, LZ Cen, V606 Cen, AH Cep and TU~Mus.

  8. GRAND MINIMA AND EQUATORWARD PROPAGATION IN A CYCLING STELLAR CONVECTIVE DYNAMO

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

    Augustson, Kyle; Miesch, Mark; Brun, Allan Sacha

    2015-08-20

    The 3D MHD Anelastic Spherical Harmonic code, using slope-limited diffusion, is employed to capture convective and dynamo processes achieved in a global-scale stellar convection simulation for a model solar-mass star rotating at three times the solar rate. The dynamo-generated magnetic fields possesses many timescales, with a prominent polarity cycle occurring roughly every 6.2 years. The magnetic field forms large-scale toroidal wreaths, whose formation is tied to the low Rossby number of the convection in this simulation. The polarity reversals are linked to the weakened differential rotation and a resistive collapse of the large-scale magnetic field. An equatorial migration of themore » magnetic field is seen, which is due to the strong modulation of the differential rotation rather than a dynamo wave. A poleward migration of magnetic flux from the equator eventually leads to the reversal of the polarity of the high-latitude magnetic field. This simulation also enters an interval with reduced magnetic energy at low latitudes lasting roughly 16 years (about 2.5 polarity cycles), during which the polarity cycles are disrupted and after which the dynamo recovers its regular polarity cycles. An analysis of this grand minimum reveals that it likely arises through the interplay of symmetric and antisymmetric dynamo families. This intermittent dynamo state potentially results from the simulation’s relatively low magnetic Prandtl number. A mean-field-based analysis of this dynamo simulation demonstrates that it is of the α-Ω type. The timescales that appear to be relevant to the magnetic polarity reversal are also identified.« less

  9. Alternative electron transports participate in the maintenance of violaxanthin De-epoxidase activity of Ulva sp. under low irradiance.

    PubMed

    Xie, Xiujun; Gu, Wenhui; Gao, Shan; Lu, Shan; Li, Jian; Pan, Guanghua; Wang, Guangce; Shen, Songdong

    2013-01-01

    The xanthophyll cycle (Xc), which involves violaxanthin de-epoxidase (VDE) and the zeaxanthin epoxidase (ZEP), is one of the most rapid and efficient responses of plant and algae to high irradiance. High light intensity can activate VDE to convert violaxanthin (Vx) to zeaxanthin (Zx) via antheraxanthin (Ax). However, it remains unclear whether VDE remains active under low light or dark conditions when there is no significant accumulation of Ax and Zx, and if so, how the ΔpH required for activation of VDE is built. In this study, we used salicylaldoxime (SA) to inhibit ZEP activity in the intertidal macro-algae Ulva sp. (Ulvales, Chlorophyta) and then characterized VDE under low light and dark conditions with various metabolic inhibitors. With inhibition of ZEP by SA, VDE remained active under low light and dark conditions, as indicated by large accumulations of Ax and Zx at the expense of Vx. When PSII-mediated linear electron transport systems were completely inhibited by SA and DCMU, alternative electron transport systems (i.e., cyclic electron transport and chlororespiration) could maintain VDE activity. Furthermore, accumulations of Ax and Zx decreased significantly when SA, DCMU, or DBMIB together with an inhibitor of chlororespiration (i.e., propyl gallate (PG)) were applied to Ulva sp. This result suggests that chlororespiration not only participates in the build-up of the necessary ΔpH, but that it also possibly influences VDE activity indirectly by diminishing the oxygen level in the chloroplast.

  10. Alternative Electron Transports Participate in the Maintenance of Violaxanthin De-Epoxidase Activity of Ulva sp. under Low Irradiance

    PubMed Central

    Xie, Xiujun; Gu, Wenhui; Gao, Shan; Lu, Shan; Li, Jian; Pan, Guanghua; Wang, Guangce; Shen, Songdong

    2013-01-01

    The xanthophyll cycle (Xc), which involves violaxanthin de-epoxidase (VDE) and the zeaxanthin epoxidase (ZEP), is one of the most rapid and efficient responses of plant and algae to high irradiance. High light intensity can activate VDE to convert violaxanthin (Vx) to zeaxanthin (Zx) via antheraxanthin (Ax). However, it remains unclear whether VDE remains active under low light or dark conditions when there is no significant accumulation of Ax and Zx, and if so, how the ΔpH required for activation of VDE is built. In this study, we used salicylaldoxime (SA) to inhibit ZEP activity in the intertidal macro-algae Ulva sp. (Ulvales, Chlorophyta) and then characterized VDE under low light and dark conditions with various metabolic inhibitors. With inhibition of ZEP by SA, VDE remained active under low light and dark conditions, as indicated by large accumulations of Ax and Zx at the expense of Vx. When PSII-mediated linear electron transport systems were completely inhibited by SA and DCMU, alternative electron transport systems (i.e., cyclic electron transport and chlororespiration) could maintain VDE activity. Furthermore, accumulations of Ax and Zx decreased significantly when SA, DCMU, or DBMIB together with an inhibitor of chlororespiration (i.e., propyl gallate (PG)) were applied to Ulva sp. This result suggests that chlororespiration not only participates in the build-up of the necessary ΔpH, but that it also possibly influences VDE activity indirectly by diminishing the oxygen level in the chloroplast. PMID:24250793

  11. 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.

  12. Theory after experiment on sensing mechanism of a newly developed sensor molecule: Converging or diverging?

    NASA Astrophysics Data System (ADS)

    Paul, Suvendu; Karar, Monaj; Das, Biswajit; Mallick, Arabinda; Majumdar, Tapas

    2017-12-01

    Fluoride ion sensing mechanism of 3,3‧-bis(indolyl)-4-chlorophenylmethane has been analyzed with density functional and time-dependent density functional theories. Extensive theoretical calculations on molecular geometry & energy, charge distribution, orbital energies & electronic distribution, minima on potential energy surface confirmed strong hydrogen bonded sensor-anion complex with incomplete proton transfer in S0. In S1, strong hydrogen bonding extended towards complete ESDPT. The distinct and single minima on the PES of the sensor-anion complex for both ground and first singlet excited states confirmed the concerted proton transfer mechanism. Present study well reproduced the experimental spectroscopic data and provided ESDPT as probable fluoride sensing mechanism.

  13. 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.

  14. Dust Around Herbig Ae Stars: Additional Constraints from their Photometric and Polarimetric Variability

    NASA Technical Reports Server (NTRS)

    Krivova, N. A.; Ilin, V. B.; Fischer, O.

    1996-01-01

    For the Herbig Ae stars with Algol-like minima (UX Ori, WW Vul, etc), the effects of circumstellar dust include: excess infrared emission, anomalous ultraviolet extinction, the 'blueing' of the stars in minima accompanying by an increase of intrinsic polarization. Using a Monte-Carlo code for polarized radiation transfer we have simulated these effects and compared the results obtained for different models with the observational data available. We found that the photometric and polarimetric behavior of the stars provided essential additional constraints on the circumstellar dust models. The models with spheroidal shell geometry and compact (non-fluffy) dust grains do not appear to be able to explain all the data.

  15. Off-Centre Effects in the Triplet Relaxed Excited State of Ga+ Centres in CsBr:Ga Crystal

    NASA Astrophysics Data System (ADS)

    Kalder, K.; Korrovits, V.; Nagirnyi, V.; Stolovits, A.; Zazubovich, S.; Babin, V.

    1997-06-01

    Spectra, polarization and decay kinetics of the triplet and singlet emission of Ga+ centres in CsBr:Ga crystals have been studied in the temperature range of 0.1 to 400 K. It has been found that the triplet AX and AT emission bands coincide. Two slow components have been observed in the decay kinetics of each emission at T < 1.5 K and explained by the tunnel splitting of the metastable minima of the corresponding triplet relaxed excited state. It points to the off-centre displacement of a Ga+ ion from a crystal lattice site both in the tetragonal (T) and in the trigonal (X) Jahn-Teller minima.

  16. 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.

  17. 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).

  18. New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking.

    PubMed

    Sulimov, Alexey V; Kutov, Danil C; Katkova, Ekaterina V; Ilin, Ivan S; Sulimov, Vladimir B

    2017-11-01

    Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target protein and the disease is cured. Computer-aided molecular modeling can considerably increase effectiveness of new inhibitors development. Reliable predictions of the target protein inhibition by a small molecule, ligand, is defined by the accuracy of docking programs. Such programs position a ligand in the target protein and estimate the protein-ligand binding energy. Positioning accuracy of modern docking programs is satisfactory. However, the accuracy of binding energy calculations is too low to predict good inhibitors. For effective application of docking programs to new inhibitors development the accuracy of binding energy calculations should be higher than 1kcal/mol. Reasons of limited accuracy of modern docking programs are discussed. One of the most important aspects limiting this accuracy is imperfection of protein-ligand energy calculations. Results of supercomputer validation of several force fields and quantum-chemical methods for docking are presented. The validation was performed by quasi-docking as follows. First, the low energy minima spectra of 16 protein-ligand complexes were found by exhaustive minima search in the MMFF94 force field. Second, energies of the lowest 8192 minima are recalculated with CHARMM force field and PM6-D3H4X and PM7 quantum-chemical methods for each complex. The analysis of minima energies reveals the docking positioning accuracies of the PM7 and PM6-D3H4X quantum-chemical methods and the CHARMM force field are close to one another and they are better than the positioning accuracy of the MMFF94 force field. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. 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.

  20. 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.

  1. Control of the Effective Free-Energy Landscape in a Frustrated Magnet by a Field Pulse

    NASA Astrophysics Data System (ADS)

    Wan, Yuan; Moessner, Roderich

    2017-10-01

    Thermal fluctuations can lift the degeneracy of a ground state manifold, producing a free-energy landscape without accidentally degenerate minima. In a process known as order by disorder, a subset of states incorporating symmetry breaking may be selected. Here, we show that such a free-energy landscape can be controlled in a nonequilibrium setting as the slow motion within the ground state manifold is governed by the fast modes out of it. For the paradigmatic case of the classical pyrochlore X Y antiferromagnet, we show that a uniform magnetic field pulse can excite these fast modes to generate a tunable effective free-energy landscape with minima at thermodynamically unstable portions of the ground state manifold.

  2. Control of the Effective Free-Energy Landscape in a Frustrated Magnet by a Field Pulse.

    PubMed

    Wan, Yuan; Moessner, Roderich

    2017-10-20

    Thermal fluctuations can lift the degeneracy of a ground state manifold, producing a free-energy landscape without accidentally degenerate minima. In a process known as order by disorder, a subset of states incorporating symmetry breaking may be selected. Here, we show that such a free-energy landscape can be controlled in a nonequilibrium setting as the slow motion within the ground state manifold is governed by the fast modes out of it. For the paradigmatic case of the classical pyrochlore XY antiferromagnet, we show that a uniform magnetic field pulse can excite these fast modes to generate a tunable effective free-energy landscape with minima at thermodynamically unstable portions of the ground state manifold.

  3. Acoustic concentration of particles in fluid flow

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

    Ward, Michael W.; Kaduchak, Gregory

    Disclosed herein is a acoustic concentration of particles in a fluid flow that 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 fluidmore » flow path to the at least one pressure minima.« less

  4. Josephson oscillation and self-trapping in momentum space

    NASA Astrophysics Data System (ADS)

    Zheng, Yi; Feng, Shiping; Yang, Shi-Jie

    2018-04-01

    The Creutz ladder model is studied in the presence of unconventional flux induced by complex tunneling rates along and between the two legs. In the vortex phase, the double-minima band structure is regarded as a double well. By introducing a tunable coupling between the two momentum minima, we demonstrate a phenomenon of Josephson oscillations in momentum space. The condensate density locked in one of the momentum valleys is referred to as macroscopic quantum self-trapping. The on-site interaction of the lattice provides an effective analogy to the double-well model within the two-mode approximation which allows for a quantitative understanding of the Josephson effect and the self-trapping in momentum space.

  5. 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

  6. 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.

  7. Metastable phases of silver and gold in hexagonal structure

    NASA Astrophysics Data System (ADS)

    Jona, F.; Marcus, P. M.

    2004-07-01

    Metastable phases of silver and gold in hexagonal close-packed structures are investigated by means of first-principles total-energy calculations. Two different methods are employed to find the equilibrium states: determination of the minima along the hexagonal epitaxial Bain path, and direct determination of minima of the total energy by a new minimum-path procedure. Both metals have two equilibrium states at different values of the hexagonal axial ratio c/a. For both metals, the elastic constants show that the high-c/a states are stable, hence, since the ground states are face-centred cubic, these states represent hexagonal close-packed metastable phases. The elastic constants of the low-c/a states show that they are unstable.

  8. Atlas of reflectance spectra of terrestrial, lunar and meteoritic powders and frosts from 92 to 1800 nm

    NASA Technical Reports Server (NTRS)

    Wagner, Jeffrey; Hapke, Bruce; Wells, Eddie

    1987-01-01

    The reflectance spectra of powdered samples of selected minerals, meteorites, lunar materials and frosts are presented as an aid in the interpretation of present and future remote sensing data of solar system objects. Spectra obtained in separate wavelength regions have been combined and normalized, yielding coverage from 92 to 1800 nm. Spectral features include reflectance maxima in the far UV region produced by valence-conduction interband transitions, and reflectance minima in the near UV, visible and near IR regions, produced by charge transfer and crystal field transitions. Specific maxima and minima are diagnostic of mineral type and composition; additionally, the minerals present in mixtures such as meteorites and lunar samples can be determined.

  9. 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.

  10. 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.

  11. 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.

  12. Astronomically paced changes in deep-water circulation in the western North Atlantic during the middle Eocene

    NASA Astrophysics Data System (ADS)

    Vahlenkamp, Maximilian; Niezgodzki, Igor; De Vleeschouwer, David; Bickert, Torsten; Harper, Dustin; Kirtland Turner, Sandra; Lohmann, Gerrit; Sexton, Philip; Zachos, James; Pälike, Heiko

    2018-02-01

    North Atlantic Deep Water (NADW) currently redistributes heat and salt between Earth's ocean basins, and plays a vital role in the ocean-atmosphere CO2 exchange. Despite its crucial role in today's climate system, vigorous debate remains as to when deep-water formation in the North Atlantic started. Here, we present datasets from carbonate-rich middle Eocene sediments from the Newfoundland Ridge, revealing a unique archive of paleoceanographic change from the progressively cooling climate of the middle Eocene. Well-defined lithologic alternations between calcareous ooze and clay-rich intervals occur at the ∼41-kyr beat of axial obliquity. Hence, we identify obliquity as the driver of middle Eocene (43.5-46 Ma) Northern Component Water (NCW, the predecessor of modern NADW) variability. High-resolution benthic foraminiferal δ18O and δ13C suggest that obliquity minima correspond to cold, nutrient-depleted, western North Atlantic deep waters. We thus link stronger NCW formation with obliquity minima. In contrast, during obliquity maxima, Deep Western Boundary Currents were weaker and warmer, while abyssal nutrients were more abundant. These aspects reflect a more sluggish NCW formation. This obliquity-paced paleoceanographic regime is in excellent agreement with results from an Earth system model, in which obliquity minima configurations enhance NCW formation.

  13. 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

  14. Thermal emission from interstellar dust in and near the Pleiades

    NASA Technical Reports Server (NTRS)

    White, Richard E.

    1989-01-01

    IRAS survey coadds for a 8.7 deg x 4.3 deg field near the Pleiades provide evidence for dynamical interaction between the cluster and the surrounding interstellar medium. The far-infrared images show large region of faint emission with bright rims east of the cluster, suggestive of a wake. Images of the far-infrared color temperature and 100 micron optical depth reveal temperature maxima and optical depth minima near the bright cluster stars, as well as a strong optical depth peak at the core of the adjacent CO cloud. Models for thermal dust emission near the stars indicate that most of the apparent optical depth minima near stars are illusory, but also provide indirect evidence for small interaction between the stars and the encroaching dust cloud.

  15. 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

  16. 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.

  17. From sine-Gordon to vacuumless systems in flat and curved spacetimes

    NASA Astrophysics Data System (ADS)

    Bazeia, D.; Moreira, D. C.

    2017-12-01

    In this work we start from the Higgs prototype model to introduce a new model, which makes a smooth transition between systems with well-located minima and systems that support no minima at all. We implement this possibility using the deformation procedure, which allows the obtaining a sine-Gordon-like model, controlled by a real parameter that gives rise to a family of models, reproducing the sine-Gordon and the so-called vacuumless models. We also study the thick brane scenarios associated with these models and investigate their stability and renormalization group flow. In particular, it is shown how gravity can change from the 5-dimensional warped geometry with a single extra dimension of infinite extent to the conventional 5-dimensional Minkowski geometry.

  18. VizieR Online Data Catalog: Time minima of EP Aur (Li+, 2015)

    NASA Astrophysics Data System (ADS)

    Li, H.-L.; Wei, J.-Y.; Yang, Y.-G.; Li, K.; Zhang, X.-B.

    2015-07-01

    From 2003 December to 2014 January, the photometry of EP Aur was performed by using the 60-cm telescope and the 85-cm telescope at the Xinglong station (XLs) of National Astronomical Observatories of China (NAOC), and the 1.0-m telescope at the Weihai Observatory (WHO) of Shandong University. The three telescopes were equipped with standard Johnson-Cousins UBVRcIc systems. All observed images were reduced by using the IMREDIMRED and APPHOTAPPHOT packages in IRAF in a standard fashion. The multi-color photometry of EP Aur was carried out on 2013 December 1, 2, 3, and 5, 2009 January 3, 4 and 5 using the 60-cm telescope at XLs. TYC 2420-434-1 and TYC 2420-193-1 were taken as the comparison and check stars respectively. (2 data files).

  19. VizieR Online Data Catalog: ZZ Cyg times of minima (Yang+, 2015)

    NASA Astrophysics Data System (ADS)

    Yang, Y.; Zhang, L.; Dai, H.; Li, H.

    2015-07-01

    CCD photometry of ZZ Cyg was carried out on 2009 October and 2013 July and August, with the 60-cm telescope and the 85-cm telescope at the Xinglong station (XLs) of National Astronomical Observatories of China (NAOC). This telescope was equipped with the standard Johnson-Cousins UBVRI filters. The data reduction was performed by using the IMRED and APPHOT packages in IRAF in a standard mode. (1 data file).

  20. At-edge minima in elastic photon scattering amplitudes for dilute aqueous ions

    NASA Astrophysics Data System (ADS)

    Bradley, D. A.; Hugtenburg, R. P.; Yusoff, A. L.

    2006-11-01

    Elastic photon scattering and absorption in the vicinity of core atomic orbital energies give rise to resonances in the elastic photon scattering cross-section. Of interest is whether a dilute-ion aqueous system provides an environment suitable for testing independent particle approximation (IPA) predictions. Predictions of the energy of these resonances have been determined for a Dirac-Slater exchange potential with a Latter tail. At BM28 (ESRF), tuneable X-rays were obtained at eV resolution using a 1 1 1 Si monochromator. From target systems including Cu 2+ and Zn 2+, the X-rays were scattered through high angle from an aqueous medium contained in a thin Perspex cell provided with 8 μm kaplan windows. An energy resolution of ˜500 eV from the HPGe detector was adequate to separate the elastic scattering signal from K α radiation but not from Compton or K β contributions. The Compton contribution from the medium was removed assuming validity of the relativistic impulse approximation. The contribution due to K β fluorescence and the resonant X-ray Raman scattering process were handled by assuming the branching ratio for K α and K β contributions to be constant and to be accurately described by fluorescent yields measured above edge. At ionic concentrations ranging from 0.01 to 0.1 mol/l, resonance structures accord with predictions of elastic scattering cross-sections calculated within IPA. Amplitudes calculated using modified form-factors and anomalous scatter factors computed from a Dirac-Slater exchange potential were convolved with a Lorentzian of several eV (FWHM).

  1. Eccentric binaries - still interesting targets

    NASA Astrophysics Data System (ADS)

    Zasche, P.

    2018-04-01

    Eccentric binaries still provides us with valuable results and new observations of these systems are welcome. Especially these ones never analysed before should be observed for their light curves and minima.

  2. Conformational Characteristics of Poly(tetrafluoroethylene) (PTFE) Based Upon Ab Initio Electronic Structure Calculations on Model Molecules

    NASA Technical Reports Server (NTRS)

    Smith, Grant D.; Jaffe, R. L.; Yoon, D. Y.; Arnold, James O. (Technical Monitor)

    1994-01-01

    Conformational energy contours of perfluoroalkanes, determined from ab initio calculations, confirm the well-known spitting of trans states into two minima at plus or minus 17 degrees but also show that the gauche states split as well, with minima at plus or minus 124 degrees and plus or minus 84 in order to relieve steric crowding. The directions of such split distortions from the perfectly staggered states are strongly coupled for adjacent pairs of bonds in a manner identical to the intradyad pair for poly (isobutylene) chains. These conformational characteristics are fully represented by a six-state rotational isomeric state (RIS) model for PTFE comprised of t(+), t(-), g(sup +)+, g(sup +)-, g(sup -) + and g(sup -)-states, located at the split energy minima. The resultant 6 x 6 statistical weight matrix is described by first-order interaction parameters for the g+(+) (ca. 0.6 kcal/mol) and g+- (ca. 2.0 kcal/mol) states, and second order parameters for the g(sup +)+g(sup +)+ (ca 0.6 kcal/mol) and g(sup +)+g(sup -)+ (ca. 1.0 kcal/mol) states. This six-state RIS model, without adjustment of the geometric or energy parameters as determined from the ab initio calculations, predicts the unperturbed chain dimensions and the fraction of gauche bonds as a function of temperature for PTFE in good agreement with available experimental values.

  3. 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.

  4. 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.

  5. 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.

  6. Laser probes of the potential energy landscapes and conformational isomerization dynamics of flexible biomolecules

    NASA Astrophysics Data System (ADS)

    Dian, Brian; Clarkson, Jasper; Zwier, Timothy

    2003-03-01

    Using a combination of 2-color resonant two-photon ionization (R2PI), laser-induced fluorescence excitation (LIF), resonant ion-dip infrared spectroscopy (RIDIRS), fluorescence-dip infrared spectroscopy (FDIRS), and UV-UV hole-burning spectroscopy, the conformational preferences of a series of flexible biomolecules, including melatonin, N-acetyl-tryptophan methyl amide (NATMA), and their close analogs, have been determined in a molecular beam. These molecules are sufficiently complex to have hundreds of conformational minima, yet small enough that their potential energy landscapes can be explored in some detail. Once the conformational preferences of the molecules are established, these molecules are then studied using infrared-ultraviolet hole-filling and IR-induced population transfer spectroscopy. These methods utilize selective infrared excitation of single conformations of the molecule in the early portions of a gas-phase expansion, followed by collisional re-cooling of the excited population into its conformational minima for subsequent conformation-specific detection. Efficient isomerization is induced by the infrared excitation that redistributes population between the same conformations that have population in the absence of infrared excitation. Examples will be given in which the quantum yields for transfer of the population into the various conformational minima depend both on which conformation is excited and on which hydride stretch vibration is excited within a given conformation; that is, they are both conformation-selective and mode-selective.

  7. Pathological Study of Blood Parasites in Rice Field Frogs, Hoplobatrachus rugulosus (Wiegmann, 1834)

    PubMed Central

    Sailasuta, Achariya; Satetasit, Jetjun; Chutmongkonkul, Malinee

    2011-01-01

    One hundred and forty adult rice field frogs, Hoplobatrachus rugulosus (Wiegmann, 1834), were collected in Srakaew province, Thailand. For blood parasite examination, thin blood smears were made and routinely stained with Giemsa. The results showed that 70% of the frogs (98/140) were infected with 5 species of blood parasites, including a Trypanosoma rotatorium-like organism, Trypanosoma chattoni, Hepatozoon sp. a, Hepatozoon sp. b, and Lankesterella minima. Pathological examination of the liver, lung, spleen, and kidney of the frogs that were apparently infected with one of these blood parasites were collected and processed by routine histology and subsequently stained with haematoxylin and eosin. Histopathological findings associated with the Trypanosoma rotatorium-like organism and Trypanosoma chattoni-infected frogs showed no pathological lesions. Hepatozoon sp. a and Hepatozoon sp. b-infected frogs developed inflammatory lesions predominantly in the liver, demonstrating granuloma-like lesions with Hepatozoon sp. meronts at the centre. Tissue sections of Lankesterella minima-infected frogs also showed lesions. Liver and spleen showed inflammatory lesions with an accumulation of melanomacrophage centres (MMCs) surrounding the meronts and merozoites. It is suggested that Hepatozoon sp. a, Hepatozoon sp. b, and Lankesterella minima-infections are capable of producing inflammatory lesions in the visceral organs of rice field frogs, and the severity of lesions is tentatively related to levels of parasitemia. PMID:21918731

  8. 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

  9. Physiological effects of environmentally relevant, multi-day thermal stress on wild juvenile Atlantic salmon (Salmo salar).

    PubMed

    Corey, Emily; Linnansaari, Tommi; Cunjak, Richard A; Currie, Suzanne

    2017-01-01

    The frequency of extreme thermal events in temperate freshwater systems is expected to increase alongside global surface temperature. The Miramichi River, located in eastern Canada, is a prominent Atlantic salmon ( Salmo salar ) river where water temperatures can exceed the proposed upper thermal limit for the species (~27°C). Current legislation closes the river to recreational angling when water temperatures exceed 20°C for two consecutive nights. We aimed to examine how natural thermal variation, representative of extreme high thermal events, affected the thermal tolerance and physiology of wild, juvenile Atlantic salmon. We acclimated fish to four thermal cycles, characteristic of real-world thermal conditions while varying daily thermal minima (16°C, 18°C, 20°C or 22°C) and diel thermal fluctuation (e.g. Δ5°C-Δ9°C). In each cycling condition, we assessed the role that thermal minima played on the acute thermal tolerance (critical thermal maximum, (CTMax)), physiological (e.g. heat shock protein 70 (HSP70), ubiquitin) and energetic (e.g. hepatic glycogen, blood glucose and lactate) status of juvenile Atlantic salmon throughout repeated thermal cycles. Exposure to 16-21°C significantly increased CTMax (+0.9°C) compared to a stable acclimation temperature (16°C), as did exposure to diel thermal fluctuations of 18-27°C, 20-27°C and 22-27°C, yet repeated exposure provided no further increases in acute thermal tolerance. In comparison to the reference condition (16-21°C), consecutive days of high temperature cycling with different thermal minima resulted in significant increases in HSP70 and ubiquitin, a significant decrease in liver glycogen, and no significant cumulative effect on either blood glucose or lactate. However, comparison between thermally taxed treatments suggested the diel thermal minima had little influence on the physiological or energetic response of juvenile salmon, despite the variable thermal cycling condition. Our results

  10. Loop propensity of the sequence YKGQP from staphylococcal nuclease: implications for the folding of nuclease.

    PubMed

    Patel, Sunita; Sasidhar, Yellamraju U

    2007-10-01

    Recently we performed molecular dynamics (MD) simulations on the folding of the hairpin peptide DTVKLMYKGQPMTFR from staphylococcal nuclease in explicit water. We found that the peptide folds into a hairpin conformation with native and nonnative hydrogen-bonding patterns. In all the folding events observed in the folding of the hairpin peptide, loop formation involving the region YKGQP was an important event. In order to trace the origins of the loop propensity of the sequence YKGQP, we performed MD simulations on the sequence starting from extended, polyproline II and native type I' turn conformations for a total simulation length of 300 ns, using the GROMOS96 force field under constant volume and temperature (NVT) conditions. The free-energy landscape of the peptide YKGQP shows minima corresponding to loop conformation with Tyr and Pro side-chain association, turn and extended conformational forms, with modest free-energy barriers separating the minima. To elucidate the role of Gly in facilitating loop formation, we also performed MD simulations of the mutated peptide YKAQP (Gly --> Ala mutation) under similar conditions starting from polyproline II conformation for 100 ns. Two minima corresponding to bend/turn and extended conformations were observed in the free-energy landscape for the peptide YKAQP. The free-energy barrier between the minima in the free-energy landscape of the peptide YKAQP was also modest. Loop conformation is largely sampled by the YKGQP peptide, while extended conformation is largely sampled by the YKAQP peptide. We also explain why the YKGQP sequence samples type II turn conformation in these simulations, whereas the sequence as part of the hairpin peptide DTVKLMYKGQPMTFR samples type I' turn conformation both in the X-ray crystal structure and in our earlier simulations on the folding of the hairpin peptide. We discuss the implications of our results to the folding of the staphylococcal nuclease. Copyright (c) 2007 European Peptide

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Fermentation-medium rheology in antibiotic production

    NASA Astrophysics Data System (ADS)

    Penchev, I.; Kyrsheva, M.; Chaushev, S.; Romanov, D.

    1991-05-01

    Measurements have been made on the rheological characteristics of antibiotics under industrial conditions; a power-law relationship applies closely. Maxima occur in the consistency index and minima in the rheological index as the fermentation develops.

  16. A multidimensional generalization of Heilbronn's theorem on the average length of a finite continued fraction

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

    Illarionov, A A

    2014-03-31

    Heilbronn's theorem on the average length of a finite continued fraction is generalized to the multidimensional case in terms of relative minima of the lattices which were introduced by Voronoy and Minkowski. Bibliography: 21 titles.

  17. 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.

  18. Recent X-ray Variability of eta Carinae: the Quick Road to Recovery

    NASA Technical Reports Server (NTRS)

    Corcoran, M. Francis; Hamaguchi, K.; Pittard, J. M.; Russell, C. M. P.; Owocki, S. P.; Parkin, E. R.; Okazaki, A.

    2010-01-01

    We report continued monitoring of the superluminous binary system eta Car by the Proportional Counter Array on the Rossi X-ray Timing Observatory (RXTE) through the 2009 X-ray minimum. The RXTE campaign shows that the minimum began on 2009 January 16, consistent with the phasings of the two previous minima, and overall, the temporal behavior of the X-ray emission was similar to that observed by RXTE in the previous two cycles. However, important differences did occur. The 2-10 keV X-ray flux and X-ray hardness decreased in the 2.5-year interval leading up to the 2009 minimum compared to the previous cycle. Most intriguingly, the 2009 X-ray minimum was about one month shorter than either of the previous two minima. During the egress from the 2009 minimum the X-ray hardness increased markedly as it had during egress from the previous two minima, although the maximum X-ray hardness achieved was less than the maximum observed after the two previous recoveries. We suggest that the cycle-to-cycle variations, especially the unexpectedly early recovery from the 2009 X-ray minimum, might have been the result of a decline in eta Car's wind momentum flux produced by a drop in eta Car's mass loss rate or wind terminal velocity (or some combination), though if so the change in wind momentum flux required to match the X-ray variation is surprisingly large.

  19. 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.

  20. Physical Properties and Evolution of the Eclipsing Binary System XZ Canis Minoris

    NASA Astrophysics Data System (ADS)

    Poochaum, R.; Komonjinda, S.; Soonthornthum, B.; Rattanasoon, S.

    2010-07-01

    This research aims to study the eclipse binary system so that its physical properties and evolution can be determined and used as an example to teach high school astronomy. The study of an eclipsing binary system XZ Canis Minoris (XZ CMi) was done at Sirindhorn Observatory, Chiang Mai University using a 0.5-meter reflecting telescope with CCD photometric system (2184×1417 pixel) in B V and R bands of UVB System. The data obtained were used to construct the light curve for each wavelength band and to compute the times of its light minima. New elements were derived using observations with linear to all available minima. As a result, linear ephemeris is HDJmin I = .578 808 948+/-0.000 000 121+2450 515.321 26+/-0.001 07 E, and the new orbital period of XZ CMi is 0.578 808 948+/-0.000 000 121 day. The values obtained were used with the previously published times of minima to get O-C curve of XZ CMi. The result revealed that the orbital period of XZ CMi is continuously decreased at a rate of 0.007 31+/-0.000 57 sec/year. This result indicates that the binary stars are moving closer continuously. From the O-C residuals, there is significant change to indicate the existence of the third body or magnetic activity cycle on the star. However, further analysis of the physical properties of XZ CMi is required.

  1. 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

  2. A theoretical investigation on optimal structures of ethane clusters (C2H6)n with n ≤ 25 and their building-up principle.

    PubMed

    Takeuchi, Hiroshi

    2011-05-01

    Geometry optimization of ethane clusters (C(2)H(6))(n) in the range of n ≤ 25 is carried out with a Morse potential. A heuristic method based on perturbations of geometries is used to locate global minima of the clusters. The following perturbations are carried out: (1) the molecule or group with the highest energy is moved to the interior of a cluster, (2) it is moved to stable positions on the surface of a cluster, and (3) orientations of one and two molecules are randomly modified. The geometry obtained after each perturbation is optimized by a quasi-Newton method. The global minimum of the dimer is consistent with that previously reported. The putative global minima of the clusters with 3 ≤ n ≤ 25 are first proposed and their building-up principle is discussed. Copyright © 2010 Wiley Periodicals, Inc.

  3. Exploring Neutrino Oscillation Parameter Space with a Monte Carlo Algorithm

    NASA Astrophysics Data System (ADS)

    Espejel, Hugo; Ernst, David; Cogswell, Bernadette; Latimer, David

    2015-04-01

    The χ2 (or likelihood) function for a global analysis of neutrino oscillation data is first calculated as a function of the neutrino mixing parameters. A computational challenge is to obtain the minima or the allowed regions for the mixing parameters. The conventional approach is to calculate the χ2 (or likelihood) function on a grid for a large number of points, and then marginalize over the likelihood function. As the number of parameters increases with the number of neutrinos, making the calculation numerically efficient becomes necessary. We implement a new Monte Carlo algorithm (D. Foreman-Mackey, D. W. Hogg, D. Lang and J. Goodman, Publications of the Astronomical Society of the Pacific, 125 306 (2013)) to determine its computational efficiency at finding the minima and allowed regions. We examine a realistic example to compare the historical and the new methods.

  4. A finite-temperature Hartree-Fock code for shell-model Hamiltonians

    NASA Astrophysics Data System (ADS)

    Bertsch, G. F.; Mehlhaff, J. M.

    2016-10-01

    The codes HFgradZ.py and HFgradT.py find axially symmetric minima of a Hartree-Fock energy functional for a Hamiltonian supplied in a shell model basis. The functional to be minimized is the Hartree-Fock energy for zero-temperature properties or the Hartree-Fock grand potential for finite-temperature properties (thermal energy, entropy). The minimization may be subjected to additional constraints besides axial symmetry and nucleon numbers. A single-particle operator can be used to constrain the minimization by adding it to the single-particle Hamiltonian with a Lagrange multiplier. One can also constrain its expectation value in the zero-temperature code. Also the orbital filling can be constrained in the zero-temperature code, fixing the number of nucleons having given Kπ quantum numbers. This is particularly useful to resolve near-degeneracies among distinct minima.

  5. 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.

  6. 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.

  7. Hysteretic Vortex-Matching Effects in High-Tc Superconductors with Nanoscale Periodic Pinning Landscapes Fabricated by He Ion-Beam Projection

    NASA Astrophysics Data System (ADS)

    Zechner, G.; Jausner, F.; Haag, L. T.; Lang, W.; Dosmailov, M.; Bodea, M. A.; Pedarnig, J. D.

    2017-07-01

    Square arrays of submicrometer columnar defects in thin YBa2 Cu3 O7 -δ (YBCO) films with spacings down to 300 nm are fabricated by a He ion-beam projection technique. Pronounced peaks in the critical current and corresponding minima in the resistance demonstrate the commensurate arrangement of flux quanta with the artificial pinning landscape, despite the strong intrinsic pinning in epitaxial YBCO films. While these vortex-matching signatures are exactly at the predicted values in field-cooled experiments, they are displaced in zero-field-cooled, magnetic-field-ramped experiments, conserving the equidistance of the matching peaks and minima. These observations reveal an unconventional critical state in a cuprate superconductor with an artificial, periodic pinning array. The long-term stability of such out-of-equilibrium vortex arrangements paves the way for electronic applications employing fluxons.

  8. 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.

  9. 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.

  10. Isotopic orientational order in acetyl salicylic acid

    NASA Astrophysics Data System (ADS)

    Schiebel, P.; Prandl, W.; Papoular, R.; Paulus, W.; Detken, A.; Haeberlen, U.; Zimmermann, H.

    2000-03-01

    Isotopically mixed methyl groups CD xH 3- x with zero averaged deuteron/hydrogen scattering length 0=< a>= xaD+(3- x) aH are expected to be invisible in a neutron diffraction experiment. We find, indeed, in the scattering length density of aspirin-CD xH 3- x, reconstructed by maximum-entropy methods, at room temperature only three very week minima. At 10 K, however, one positive and two negative extrema are visible: unique evidence for orientational isotopic order. From a combination of 1-d-Fourier and algebraic methods we deconvolute < a> and derive the orientational distribution function f( φ) which has three equivalent maxima/minima at 300 K and loses this 3 φ periodicity at 10 K. f( φ) is the basis for the determination of the hindrance potential with cos( φ) as the leading term.

  11. 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.

  12. IDENTIFICATION OF ALGAE WHICH INTERFERE WITH THE DETECTION OF GIARDIA CYSTS AND CRYPTOSPORIDIUM OOCYSTS AND A METHOD FOR ALLEVIATING THIS INTERFERENCE

    EPA Science Inventory

    Fifty-four algal species were tested for cross-reaction in the American Society for Testing and Materials Giardia/Cryptosporidium indirect immunofluorescence assay, and 24 showed some degree of fluorescence. Two species, Navicula minima and Synechococcus elongatus, exhibited a br...

  13. THE IDENTIFICATION OF ALGAE WHICH INTERFERE WITH THE DETECTION OF GIARDIA AND CRYPTOSPORIDIUM AND A METHOD FOR ALLEVIATING THIS INTERFERENCE

    EPA Science Inventory

    Fifty-four algal species were tested for cross-reaction in the American Society for Testing and Materials Giardia/Cryptosporidium indirect immunofluorescence assay, and 24 showed some degree of fluorescence. Two species, Navicula minima and Synechococcus elongatus, exhibited a b...

  14. Jan Hudde and the Quotient Rule before Newton and Leibniz

    ERIC Educational Resources Information Center

    Curtin, Daniel J.

    2005-01-01

    This article describes some of the work of Jan Hudde who anticipated some results of calculus. Prior to a career as a Burgomaster of Amsterdam, Hudde engaged in mathematics. His method of finding maxima and minima is especially interesting.

  15. First report of leaf rust of blueberry caused by Thekopsora minima in Mexico

    USDA-ARS?s Scientific Manuscript database

    Blueberry (Vaccinium corymbosum L.) is becoming an important crop in the states of Jalisco and Michoacan in Mexico. As the area under blueberry cultivation increases, new diseases causing severe losses are appearing. Leaf rust is one of the most destructive diseases of blueberry in Mexico. Sori on t...

  16. Characteristics of Polarisation in the Ramsauer-Townsend Minima in Strongly Coupled Semiclassic Plasmas

    NASA Astrophysics Data System (ADS)

    Lee, Myoung-Jae; Jung, Young-Dae

    2017-10-01

    The influence of quantum shielding on the Ramsauer-Townsend phenomena for the total electron-atom polarisation collision cross-section is investigated in partially ionised strongly coupled semiclassic plasmas. The result shows that the quantum shielding effect changes the position of the Ramsauer energy in partially ionised strongly coupled plasmas. It is also found that the quantum shielding effect enhances the total electron-atom collision cross-section when the collision energy is greater than the Ramsauer energy; however, it suppresses the collision cross-section when the collision energy is smaller than the Ramsauer energy. In addition, it is shown that the plasma screening effect significantly changes the position of the Ramsauer energy and the influence of plasma screening on the magnitude of the collision cross-section is more significant near the Ramsauer energy domain. The variations of the Ramsauer energy and the collision cross-section due to the quantum shielding effect are also discussed.

  17. Cadophora species as trunk pathogens and wood-infecting fungi of grapevine in North America

    USDA-ARS?s Scientific Manuscript database

    Cadophora species, in particular Cadophora luteo-olivacea, are reported from grapevine (Vitis vinifera L.) in California, South Africa, Spain, Uruguay, and Canada. Frequent isolation from vines co-infected with the Esca pathogens (Togninia minima, Phaeomoniella chlamydospora), and confirmation of it...

  18. 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

  19. 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

  20. Real-Time Characterization of Materials Degradation Using Leaky Lamb Wave

    NASA Technical Reports Server (NTRS)

    Shiuh, S.; Bar-Cohen, Y.

    1997-01-01

    Leaky Lamb wave (LLW) propagation in composite materials has been studied extensively since it was first observed in 1982. The wave is induced using a pitch-catch arrangement and the plate wave modes are detected by searching minima in the reflected spectra.

  1. ESTIMATION OF TOTAL DISSOLVED NITRATE LOAD IN NATURAL STREAM FLOWS USING AN IN-STREAM MONITOR

    EPA Science Inventory

    Estuaries respond rapidly to rain events and the nutrients carried by inflowing rivers such that discrete samples at weekly or monthly intervals are inadequate to catch the maxima and minima in nutrient variability. To acquire data with sufficient sampling frequency to realistica...

  2. 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.

  3. 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.

  4. Energies of the X- and L-valleys in In{sub 0.53}Ga{sub 0.47}As from electronic structure calculations

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

    Greene-Diniz, Gabriel; Greer, J. C.; Fischetti, M. V.

    2016-02-07

    Several theoretical electronic structure methods are applied to study the relative energies of the minima of the X- and L-conduction-band satellite valleys of In{sub x}Ga{sub 1−x}As with x = 0.53. This III-V semiconductor is a contender as a replacement for silicon in high-performance n-type metal-oxide-semiconductor transistors. The energy of the low-lying valleys relative to the conduction-band edge governs the population of channel carriers as the transistor is brought into inversion, hence determining current drive and switching properties at gate voltages above threshold. The calculations indicate that the position of the L- and X-valley minima are ∼1 eV and ∼1.2 eV, respectively, higher in energymore » with respect to the conduction-band minimum at the Γ-point.« less

  5. 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.

  6. Asymmetry of projected increases in extreme temperature distributions

    PubMed Central

    Kodra, Evan; Ganguly, Auroop R.

    2014-01-01

    A statistical analysis reveals projections of consistently larger increases in the highest percentiles of summer and winter temperature maxima and minima versus the respective lowest percentiles, resulting in a wider range of temperature extremes in the future. These asymmetric changes in tail distributions of temperature appear robust when explored through 14 CMIP5 climate models and three reanalysis datasets. Asymmetry of projected increases in temperature extremes generalizes widely. Magnitude of the projected asymmetry depends significantly on region, season, land-ocean contrast, and climate model variability as well as whether the extremes of consideration are seasonal minima or maxima events. An assessment of potential physical mechanisms provides support for asymmetric tail increases and hence wider temperature extremes ranges, especially for northern winter extremes. These results offer statistically grounded perspectives on projected changes in the IPCC-recommended extremes indices relevant for impacts and adaptation studies. PMID:25073751

  7. Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clusters.

    PubMed

    Takeuchi, Hiroshi

    2018-05-08

    Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size-guided multi-seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest-energy configurations of the cluster with n - 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  8. Light equation in eclipsing binary CV Boo: third body candidate in elliptical orbit

    NASA Astrophysics Data System (ADS)

    Bogomazov, A. I.; Kozyreva, V. S.; Satovskii, B. L.; Krushevska, V. N.; Kuznyetsova, Y. G.; Ehgamberdiev, S. A.; Karimov, R. G.; Khalikova, A. V.; Ibrahimov, M. A.; Irsmambetova, T. R.; Tutukov, A. V.

    2016-12-01

    A short period eclipsing binary star CV Boo is tested for the possible existence of additional bodies in the system with a help of the light equation method. We use data on the moments of minima from the literature as well as from our observations during 2014 May-July. A variation of the CV Boo's orbital period is found with a period of {≈}75 d. This variation can be explained by the influence of a third star with a mass of {≈}0.4 M_{⊙} in an eccentric orbit with e≈0.9. A possibility that the orbital period changes on long time scales is discussed. The suggested tertiary companion is near the chaotic zone around the central binary, so CV Boo represents an interesting example to test its dynamical evolution. A list of 14 minima moments of the binary obtained from our observations is presented.

  9. 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.

  10. Host-Guest Complexes with Protein-Ligand-Like Affinities: Computational Analysis and Design

    PubMed Central

    Moghaddam, Sarvin; Inoue, Yoshihisa

    2009-01-01

    It has recently been discovered that guests combining a nonpolar core with cationic substituents bind cucurbit[7]uril (CB[7]) in water with ultra-high affinities. The present study uses the Mining Minima algorithm to study the physics of these extraordinary associations and to computationally test a new series of CB[7] ligands designed to bind with similarly high affinity. The calculations reproduce key experimental observations regarding the affinities of ferrocene-based guests with CB[7] and β-cyclodextrin and provide a coherent view of the roles of electrostatics and configurational entropy as determinants of affinity in these systems. The newly designed series of compounds is based on a bicyclo[2.2.2]octane core, which is similar in size and polarity to the ferrocene core of the existing series. Mining Minima predicts that these new compounds will, like the ferrocenes, bind CB[7] with extremely high affinities. PMID:19133781

  11. A stochastically forced time delay solar dynamo model: Self-consistent recovery from a maunder-like grand minimum necessitates a mean-field alpha effect

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

    Hazra, Soumitra; Nandy, Dibyendu; Passos, Dário, E-mail: s.hazra@iiserkol.ac.in, E-mail: dariopassos@ist.utl.pt, E-mail: dnandi@iiserkol.ac.in

    Fluctuations in the Sun's magnetic activity, including episodes of grand minima such as the Maunder minimum have important consequences for space and planetary environments. However, the underlying dynamics of such extreme fluctuations remain ill-understood. Here, we use a novel mathematical model based on stochastically forced, non-linear delay differential equations to study solar cycle fluctuations in which time delays capture the physics of magnetic flux transport between spatially segregated dynamo source regions in the solar interior. Using this model, we explicitly demonstrate that the Babcock-Leighton poloidal field source based on dispersal of tilted bipolar sunspot flux, alone, cannot recover the sunspotmore » cycle from a grand minimum. We find that an additional poloidal field source effective on weak fields—e.g., the mean-field α effect driven by helical turbulence—is necessary for self-consistent recovery of the sunspot cycle from grand minima episodes.« less

  12. Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5

    NASA Astrophysics Data System (ADS)

    Harabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, Tetsuya

    2015-07-01

    A global reaction route map is generated for Au5 by the anharmonic downward distortion following method in which 5 minima and 14 transition states (TSs) are located. Through vibrational analyses in the 3N - 7 (N = 5) dimensional space orthogonal to the intrinsic reaction coordinate (IRC), along all the IRCs, four IRCs are found to have valley-ridge transition (VRT) points on the way where a potential curvature changes its sign from positive to negative in a direction orthogonal to the IRC. The detailed mechanisms of bifurcations related to the VRTs are discussed by surveying a landscape of the global reaction route map, and the connectivity of VRT points and minima is clarified. Branching of the products through bifurcations is confirmed by ab initio molecular dynamics simulations starting from the TSs. A new feature of the reaction pathways, unification, is found and discussed.

  13. Automatic procedure for stable tetragonal or hexagonal structures: application to tetragonal Y and Cd

    NASA Astrophysics Data System (ADS)

    Marcus, P. M.; Jona, F.

    2005-05-01

    A simple effective procedure (MNP) for finding equilibrium tetragonal and hexagonal states under pressure is described and applied. The MNP procedure finds a path to minima of the Gibbs free energy G at T=0 K (G=E+pV, E=energy per atom, p=pressure, V=volume per atom) for tetragonal and hexagonal structures by using the approximate expansion of G in linear and quadratic strains at an arbitrary initial structure to find a change in the strains which moves toward a minimum of G. Iteration automatically proceeds to a minimum within preset convergence criteria on the calculation of the minimum. Comparison is made with experimental results for the ground states of seven metallic elements in hexagonal close-packed (hcp), face- and body-centered cubic structures, and with a previous procedure for finding minima based on tracing G along the epitaxial Bain path (EBP) to a minimum; the MNP is more easily generalized than the EBP procedure to lower symmetry and more atoms in the unit cell. Comparison is also made with a molecular-dynamics program for crystal equilibrium structures under pressure and with CRYSTAL, a program for crystal equilibrium structures at zero pressure. Application of MNP to the elements Y and Cd, which have hcp ground states at zero pressure, finds minima of E at face-centered cubic (fcc) structure for both Y and Cd. Evaluation of all the elastic constants shows that fcc Y is stable, hence a metastable phase, but fcc Cd is unstable.

  14. Finite Element Modeling and Long Wave Infrared Imaging for Detection and Identification of Buried Objects

    DTIC Science & Technology

    surface temperature profile of a sandbox containing buried objects using a long-wave infrared camera. Images were recorded for several days under ambient...time of day . Best detection of buried objects corresponded to shallow depths for observed intervals where maxima/minima ambient temperatures coincided

  15. 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...

  16. Geometry for Pie Lovers.

    ERIC Educational Resources Information Center

    Fisher, William

    1982-01-01

    An approach to the instruction of maxima and minima problems that works with tools of geometry and algebra is presented. The focus is on a classic pie-cutting problem, which is viewed as an interesting and instructive task that is an excellent application of transformation geometry. (MP)

  17. 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.

  18. Solar forcing of Gulf of California climate during the past 2000 yr suggested by diatoms and silicoflagellates

    USGS Publications Warehouse

    Barron, John A.; Bukry, David

    2007-01-01

    Cores BAM80 E-17 (27.9° N) and NH01-26 (24.3° N) contain longer-duration cycles of diatoms and silicoflagellates. The early part of Medieval Climate Anomaly (∼ A.D. 900 to 1200) is characterized by two periods of reduced productivity (warmer SST) with an intervening high productivity (cool) interval centered at ∼ A.D. 1050. Reduced productivity and higher SST also characterize the record of the last ∼ 100 to 200 yr in these cores. Solar variability appears to be driving productivity cycles, as intervals of increased radiocarbon production (sunspot minima) correlate with intervals of enhanced productivity. It is proposed that increased winter cooling of the atmosphere above southwest U.S. during sunspot minima causes intensification of the northwest winds that blow down the Gulf during the late fall to early spring, leading to intensified overturn of surface waters and enhanced productivity.

  19. 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

  20. Methylene blue adsorption on a DMPA lipid langmuir monolayer.

    PubMed

    Giner Casares, Juan José; Camacho, Luis; Martín-Romero, Maria Teresa; López Cascales, José Javier

    2010-07-12

    Adsorption of methylene blue (MB) onto a dimyristoylphosphatidic acid (DMPA) Langmuir air/water monolayer is studied by molecular dynamics (MD) simulations, UV reflection spectroscopy and surface potential measurements. The free-energy profile associated with MB transfer from water to the lipid monolayer shows two minima of -66 and -60 kJ mol(-1) for its solid and gas phase, respectively, corresponding to a spontaneous thermodynamic process. From the position of the free-energy minima, it is possible to predict the precise location of MB in the interior of the DMPA monolayer. Thus, MB is accommodated in the phosphoryl or carbonyl region of the DMPA Langmuir air/water interface, depending on the isomorphic state (solid or gas phase, respectively). Reorientation of MB, measured from the bulk solution to the interior of the lipid monolayer, passes from a random orientation in bulk solution to an orientation parallel to the surface of the lipid monolayer when MB is absorbed.

  1. 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.

  2. Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation.

    PubMed

    Dutta, Achintya Kumar; Dar, Manzoor; Vaval, Nayana; Pal, Sourav

    2014-02-27

    We report a comparative single-reference and multireference coupled-cluster investigation on the structure, potential energy surface, and IR spectroscopic properties of the trans peroxo nitrate radical, one of the key intermediates in stratospheric NOX chemistry. The previous single-reference ab initio studies predicted an unbound structure for the trans peroxo nitrate radical. However, our Fock space multireference coupled-cluster calculation confirms a bound structure for the trans peroxo nitrate radical, in accordance with the experimental results reported earlier. Further, the analysis of the potential energy surface in FSMRCC method indicates a well-behaved minima, contrary to the shallow minima predicted by the single-reference coupled-cluster method. The harmonic force field analysis, of various possible isomers of peroxo nitrate also reveals that only the trans structure leads to the experimentally observed IR peak at 1840 cm(-1). The present study highlights the critical importance of nondynamic correlation in predicting the structure and properties of high-energy stratospheric NOx radicals.

  3. A Comprehensive Catalog of Galactic Eclipsing Binary Stars with Eccentric Orbits Based on Eclipse Timing Diagrams

    NASA Astrophysics Data System (ADS)

    Kim, C.-H.; Kreiner, J. M.; Zakrzewski, B.; Ogłoza, W.; Kim, H.-W.; Jeong, M.-J.

    2018-04-01

    A comprehensive catalog of 623 galactic eclipsing binary (EB) systems with eccentric orbits is presented with more than 2830 times of minima determined from the archived photometric data by various sky-survey projects and new photometric measurements. The systems are divided into two groups according to whether the individual system has a GCVS name or not. All the systems in both groups are further classified into three categories (D, A, and A+III) on the basis of their eclipse timing diagrams: 453 D systems showing just constantly displaced secondary minima, 139 A systems displaying only apsidal motion (AM), and 31 A+III systems exhibiting both AM and light-time effects. AM parameters for 170 systems (A and A+III systems) are consistently calculated and cataloged with basic information for all systems. Some important statistics for the AM parameters are discussed and compared with those derived for the eccentric EB systems in the Large and Small Magellanic Clouds.

  4. 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

  5. Long-range memory and multifractality in gold markets

    NASA Astrophysics Data System (ADS)

    Mali, Provash; Mukhopadhyay, Amitabha

    2015-03-01

    Long-range correlation and fluctuation in the gold market time series of the world's two leading gold consuming countries, namely China and India, are studied. For both the market series during the period 1985-2013 we observe a long-range persistence of memory in the sequences of maxima (minima) of returns in successive time windows of fixed length, but the series, as a whole, are found to be uncorrelated. Multifractal analysis for these series as well as for the sequences of maxima (minima) is carried out in terms of the multifractal detrended fluctuation analysis (MF-DFA) method. We observe a weak multifractal structure for the original series that mainly originates from the fat-tailed probability distribution function of the values, and the multifractal nature of the original time series is enriched into their sequences of maximal (minimal) returns. A quantitative measure of multifractality is provided by using a set of ‘complexity parameters’.

  6. Properties of the redback millisecond pulsar binary 3FGL J0212.1+5320

    NASA Astrophysics Data System (ADS)

    Shahbaz, T.; Linares, M.; Breton, R. P.

    2017-12-01

    Linares et al. obtained quasi-simultaneous g΄-, r΄- and i΄-band light curves and an absorption-line radial velocity curve of the secondary star in the redback system 3FGL J0212.1+5320. The light curves showed two maxima and minima primarily due to the secondary star's ellipsoidal modulation, but with unequal maxima and minima. We fit these light curves and radial velocities with our X-ray binary model including either a dark solar-type star spot or a hotspot due to off-centre heating from an intrabinary shock to account for the unequal maxima. Both models give a radial velocity semi-amplitude and rotational broadening that agree with the observations. The observed secondary star's effective temperature is best matched with the value obtained using the hotspot model, which gives a neutron star and secondary star mass of M1 = 1.85 ^{+0.32}_{-0.26} M⊙ and M2 = 0.50 ^{+0.22}_{-0.19} M⊙, respectively.

  7. Modeling the free energy surfaces of electron transfer in condensed phases

    NASA Astrophysics Data System (ADS)

    Matyushov, Dmitry V.; Voth, Gregory A.

    2000-10-01

    We develop a three-parameter model of electron transfer (ET) in condensed phases based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states (a classical limit of the quantum Kubo-Toyozawa model). The exact analytical solution for the ET free energy surfaces demonstrates the following features: (i) the range of ET reaction coordinates is limited by a one-sided fluctuation band, (ii) the ET free energies are infinite outside the band, and (iii) the free energy surfaces are parabolic close to their minima and linear far from the minima positions. The model provides an analytical framework to map physical phenomena conflicting with the Marcus-Hush two-parameter model of ET. Nonlinear solvation, ET in polarizable charge-transfer complexes, and configurational flexibility of donor-acceptor complexes are successfully mapped onto the model. The present theory leads to a significant modification of the energy gap law for ET reactions.

  8. 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

  9. 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.

  10. 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.

  11. Scale insects (Hemiptera: Coccomorpha) on sugarcane in Colombia, with description of a new species of Tillancoccus Ben-Dov (Coccidae).

    PubMed

    Caballero, Alejandro; Ramos-Portilla, Andrea Amalia; Kondo, Takumasa

    2017-05-02

    Herein we describe a new species, Tillancoccus koreguajae Caballero & Ramos, sp. n. (Hemiptera: Coccidae) from Colombia collected on sugarcane. Pinnaspis strachani (Cooley) is also recorded on sugarcane for the first time worldwide. An updated list of seven species of Coccomorpha on sugarcane in Colombia is provided, including information on its distribution, biology, and mutualistic ants for each species. Seven species of scale insects (Hemiptera: Coccomorpha) have been recorded previously on sugarcane, Saccharum officinarum L. (Poaceae) in Colombia: Pseudococcidae: Dysmicoccus boninsis (Kuwana), D. brevipes (Cockerell), Pseudococcus calceolariae (Maskell), Saccharicoccus sacchari (Cockerell); Coccidae: Pulvinaria elongata Newstead; Diaspididae: Duplachionaspis divergens (Green) and Serenaspis minima (Maskell). However, the record of S. minima in Colombia is considered doubtful as there are no voucher specimens from Colombia and because the distribution of this species is currently limited to the Australasian region. Pseudococcus calceolariae is present in Colombia but its record on sugarcane is also doubtful. A taxonomic key for the identification of scale insects on sugarcane in Colombia is provided.

  12. 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.

  13. Perspective: chemical dynamics simulations of non-statistical reaction dynamics

    PubMed Central

    Ma, Xinyou; Hase, William L.

    2017-01-01

    Non-statistical chemical dynamics are exemplified by disagreements with the transition state (TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic reaction coordinate (IRC) is often used for the former two theories, and non-statistical dynamics arising from non-IRC dynamics are often important. In this perspective, non-statistical dynamics are discussed for chemical reactions, with results primarily obtained from chemical dynamics simulations and to a lesser extent from experiment. The non-statistical dynamical properties discussed are: post-TS dynamics, including potential energy surface bifurcations, product energy partitioning in unimolecular dissociation and avoiding exit-channel potential energy minima; non-RRKM unimolecular decomposition; non-IRC dynamics; direct mechanisms for bimolecular reactions with pre- and/or post-reaction potential energy minima; non-TS theory barrier recrossings; and roaming dynamics. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320906

  14. Structural study of gold clusters.

    PubMed

    Xiao, Li; Tollberg, Bethany; Hu, Xiankui; Wang, Lichang

    2006-03-21

    Density functional theory (DFT) calculations were carried out to study gold clusters of up to 55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires were found to be more stable. Furthermore, the linear Au nanowires of up to 2 nm are formed by slightly stretched Au dimers. These suggest that a substantial Peierls distortion exists in those structures. Planar geometries of Au clusters were found to be the global minima till the cluster size of 13. A quantitative correlation is provided between various properties of Au clusters and the structure and size. The relative stability of selected clusters was also estimated by the Sutton-Chen potential, and the result disagrees with that obtained from the DFT calculations. This suggests that a modification of the Sutton-Chen potential has to be made, such as obtaining new parameters, in order to use it to search the global minima for bigger Au clusters.

  15. Phase Diagram for Magnon Condensate in Yttrium Iron Garnet Film

    PubMed Central

    Li, Fuxiang; Saslow, Wayne M.; Pokrovsky, Valery L.

    2013-01-01

    Recently, magnons, which are quasiparticles describing the collective motion of spins, were found to undergo Bose-Einstein condensation (BEC) at room temperature in films of Yttrium Iron Garnet (YIG). Unlike other quasiparticle BEC systems, this system has a spectrum with two degenerate minima, which makes it possible for the system to have two condensates in momentum space. Recent Brillouin Light Scattering studies for a microwave-pumped YIG film of thickness d = 5 μm and field H = 1 kOe find a low-contrast interference pattern at the characteristic wavevector Q of the magnon energy minimum. In this report, we show that this modulation pattern can be quantitatively explained as due to unequal but coherent Bose-Einstein condensation of magnons into the two energy minima. Our theory predicts a transition from a high-contrast symmetric state to a low-contrast non-symmetric state on varying the d and H, and a new type of collective oscillation. PMID:23455849

  16. Impact of millennial-scale Holocene climate variability on eastern North American terrestrial ecosystems: Pollen-based climatic reconstruction

    USGS Publications Warehouse

    Willard, D.A.; Bernhardt, C.E.; Korejwo, D.A.; Meyers, S.R.

    2005-01-01

    We present paleoclimatic evidence for a series of Holocene millennial-scale cool intervals in eastern North America that occurred every ???1400 years and lasted ???300-500 years, based on pollen data from Chesapeake Bay in the mid-Atlantic region of the United States. The cool events are indicated by significant decreases in pine pollen, which we interpret as representing decreases in January temperatures of between 0.2??and 2??C. These temperature decreases include excursions during the Little Ice Age (???1300-1600 AD) and the 8 ka cold event. The timing of the pine minima is correlated with a series of quasi-periodic cold intervals documented by various proxies in Greenland, North Atlantic, and Alaskan cores and with solar minima interpreted from cosmogenic isotope records. These events may represent changes in circumpolar vortex size and configuration in response to intervals of decreased solar activity, which altered jet stream patterns to enhance meridional circulation over eastern North America. ?? 2004 Elsevier B.V. All rights reserved.

  17. 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.

  18. Space climate and space weather over the past 400 years: 2. Proxy indicators of geomagnetic storm and substorm occurrence

    NASA Astrophysics Data System (ADS)

    Lockwood, Mike; Owens, Mathew J.; Barnard, Luke A.; Scott, Chris J.; Watt, Clare E.; Bentley, Sarah

    2018-02-01

    Using the reconstruction of power input to the magnetosphere presented in Paper 1 Lockwood et al. [J Space Weather Space Clim 7 (2017a)], we reconstruct annual means of the geomagnetic Ap and AE indices over the past 400 years to within a 1-sigma error of ±20%. In addition, we study the behaviour of the lognormal distribution of daily and hourly values about these annual means and show that we can also reconstruct the fraction of geomagnetically-active (storm-like) days and (substorm-like) hours in each year to accuracies of to accuracies of 50%, including the large percentage uncertainties in near-zero values. The results are the first physics-based quantification of the space weather conditions in both the Dalton and Maunder minima. Looking to the future, the weakening of Earth's magnetic moment means that the terrestrial disturbance levels during a future repeats of the solar Dalton and Maunder minima will be weaker and we here quantify this effect for the first time.

  19. Dynamical evolution of domain walls in an expanding universe

    NASA Technical Reports Server (NTRS)

    Press, William H.; Ryden, Barbara S.; Spergel, David N.

    1989-01-01

    Whenever the potential of a scalar field has two or more separated, degenerate minima, domain walls form as the universe cools. The evolution of the resulting network of domain walls is calculated for the case of two potential minima in two and three dimensions, including wall annihilation, crossing, and reconnection effects. The nature of the evolution is found to be largely independent of the rate at which the universe expands. Wall annihilation and reconnection occur almost as fast as causality allows, so that the horizon volume is 'swept clean' and contains, at any time, only about one, fairly smooth, wall. Quantitative statistics are given. The total area of wall per volume decreases as the first power of time. The relative slowness of the decrease and the smoothness of the wall on the horizon scale make it impossible for walls to both generate large-scale structure and be consistent with quadrupole microwave background anisotropy limits.

  20. Minimal S U ( 3 ) × S U ( 3 ) symmetry breaking patterns

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

    Bai, Yang; Dobrescu, Bogdan A.

    Here, we study the vacua of anmore » $$SU(3)\\times SU(3)$$-symmetric model with a bifundamental scalar. Structures of this type appear in various gauge theories such as the Renormalizable Coloron Model, which is an extension of QCD, or the Trinification extension of the electroweak group. In other contexts, such as chiral symmetry, $$SU(3)\\times SU(3)$$ is a global symmetry. As opposed to more general $$SU(N)\\times SU(N)$$ symmetric models, the $N=3$ case is special due to the presence of a trilinear scalar term in the potential. We find that the most general tree-level potential has only three types of minima: one that preserves the diagonal $SU(3)$ subgroup, one that is $$SU(2)\\times SU(2)\\times U(1)$$ symmetric, and a trivial one where the full symmetry remains unbroken. The phase diagram is complicated, with some regions where there is a unique minimum, and other regions where two minima coexist.« less

  1. 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.

  2. Minimal S U ( 3 ) × S U ( 3 ) symmetry breaking patterns

    DOE PAGES

    Bai, Yang; Dobrescu, Bogdan A.

    2018-03-16

    Here, we study the vacua of anmore » $$SU(3)\\times SU(3)$$-symmetric model with a bifundamental scalar. Structures of this type appear in various gauge theories such as the Renormalizable Coloron Model, which is an extension of QCD, or the Trinification extension of the electroweak group. In other contexts, such as chiral symmetry, $$SU(3)\\times SU(3)$$ is a global symmetry. As opposed to more general $$SU(N)\\times SU(N)$$ symmetric models, the $N=3$ case is special due to the presence of a trilinear scalar term in the potential. We find that the most general tree-level potential has only three types of minima: one that preserves the diagonal $SU(3)$ subgroup, one that is $$SU(2)\\times SU(2)\\times U(1)$$ symmetric, and a trivial one where the full symmetry remains unbroken. The phase diagram is complicated, with some regions where there is a unique minimum, and other regions where two minima coexist.« less

  3. Simple method for determining binding energies of fullerene and complex atomic negative ions

    NASA Astrophysics Data System (ADS)

    Felfli, Zineb; Msezane, Alfred

    2017-04-01

    A robust potential which embeds fully the vital core polarization interaction has been used in the Regge pole method to explore low-energy electron scattering from C60, Eu and Nb through the total cross sections (TCSs) calculations. From the characteristic dramatically sharp resonances in the TCSs manifesting negative ion formation in these systems, we extracted the binding energies for the C60, Euand Nbanions they are found to be in outstanding agreement with the measured electron affinities of C60, Eu and Nb. Common among these considered systems, including the standard atomic Au is the formation of their ground state negative ions at the second Ramsauer-Townsend (R-T) minima of their TCSs. Indeed, this is a signature of all the fullerenes and complex atoms considered thus far. Shape resonances, R-T minima and binding energies of the resultant anions are presented. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.

  4. Learning Extrema Problems Using a Non-Differential Approach in a Digital Dynamic Environment: The Case of High-Track yet Low-Achievers

    ERIC Educational Resources Information Center

    Dvir, Assaf; Tabach, Michal

    2017-01-01

    High schools commonly use a differential approach to teach minima and maxima geometric problems. Although calculus serves as a systematic and powerful technique, this rigorous instrument might hinder students' ability to understand the behavior and constraints of the objective function. The proliferation of digital environments allowed us to adopt…

  5. Software for Fermat's Principle and Lenses

    ERIC Educational Resources Information Center

    Mihas, Pavlos

    2012-01-01

    Fermat's principle is considered as a unifying concept. It is usually presented erroneously as a "least time principle". In this paper we present some software that shows cases of maxima and minima and the application of Fermat's principle to the problem of focusing in lenses. (Contains 12 figures.)

  6. Applications of Subsurface Radar for Mine Detection

    DTIC Science & Technology

    1990-12-31

    sofware routines for signal/image processing and image display, which are included in the Appendix along with examples of recent images obtained of the... maxima and minima. The case of the M19 shown a main backscattering lobe only 5* wide. These results demonstrate the realiability and consistency of

  7. Increasing synchrony of high temperature and low flow in western North American streams: Double trouble for coldwater biota?

    Treesearch

    Ivan Arismendi; Mohammad Safeeq; Sherri L. Johnson; Jason B Dunham; Roy Haggerty

    2013-01-01

    Flow and temperature are strongly linked environmental factors driving ecosystem processes in streams. Stream temperature maxima (Tmax_w) and stream flow minima (Qmin) can create periods of stress for aquatic organisms. In mountainous areas, such as western North America, recent shifts toward an earlier spring peak flow and...

  8. In-stream biotic control on nutrient biogeochemistry in a forested sheadwater tream, West Fork of Walker Branch

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

    Roberts, Brian J; Mulholland, Patrick J

    2007-01-01

    A growing body of evidence demonstrates the importance of in-stream processing in regulating nutrient export, yet the influence of temporal variability in stream metabolism on net nutrient uptake has not been explicitly addressed. Streamwater DIN and SRP concentrations in Walker Branch, a first-order deciduous forest stream in eastern Tennessee, show a repeated pattern of annual maxima in summer and biannual minima in spring and autumn. Temporal variations in catchment hydrologic flowpaths result in lower winter and higher summer nutrient concentrations, but do not explain the spring and autumn nutrient minima. Ambient nutrient uptake rates were measured 2-3 times per weekmore » over an 18-mo period and compared to daily rates of gross primary production (GPP) and ecosystem respiration (ER) to examine the influence of in-stream biotic activity on nutrient export. GPP and ER rates explained 85% of the variation in net DIN retention with high net NO3- uptake (and lower net NH4+ release) rates occurring during spring and autumn and net DIN release in summer. Diel nutrient concentration patterns were examined several times throughout the year to determine the relative importance of autotrophic and heterotrophic activity on net nutrient uptake. High spring GPP corresponded to daily decreases in NO3- over the illuminated hours resulting in high diel NO3- amplitude which dampened as the canopy closed. GPP explained 91% of the variance in diel NO3- amplitude. In contrast, the autumn nutrient minima was largely explained by heterotrophic respiration since GPP remained low and little diel NO3- variation was observed during the autumn.« less

  9. Solar Cycle Variability Induced by Tilt Angle Scatter in a Babcock-Leighton Solar Dynamo Model

    NASA Astrophysics Data System (ADS)

    Karak, Bidya Binay; Miesch, Mark

    2017-09-01

    We present results from a three-dimensional Babcock-Leighton (BL) dynamo model that is sustained by the emergence and dispersal of bipolar magnetic regions (BMRs). On average, each BMR has a systematic tilt given by Joy’s law. Randomness and nonlinearity in the BMR emergence of our model produce variable magnetic cycles. However, when we allow for a random scatter in the tilt angle to mimic the observed departures from Joy’s law, we find more variability in the magnetic cycles. We find that the observed standard deviation in Joy’s law of {σ }δ =15^\\circ produces a variability comparable to the observed solar cycle variability of ˜32%, as quantified by the sunspot number maxima between 1755 and 2008. We also find that tilt angle scatter can promote grand minima and grand maxima. The time spent in grand minima for {σ }δ =15^\\circ is somewhat less than that inferred for the Sun from cosmogenic isotopes (about 9% compared to 17%). However, when we double the tilt scatter to {σ }δ =30^\\circ , the simulation statistics are comparable to the Sun (˜18% of the time in grand minima and ˜10% in grand maxima). Though the BL mechanism is the only source of poloidal field, we find that our simulations always maintain magnetic cycles even at large fluctuations in the tilt angle. We also demonstrate that tilt quenching is a viable and efficient mechanism for dynamo saturation; a suppression of the tilt by only 1°-2° is sufficient to limit the dynamo growth. Thus, any potential observational signatures of tilt quenching in the Sun may be subtle.

  10. 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.

  11. Thermodynamic stability in elastic systems: Hard spheres embedded in a finite spherical elastic solid.

    PubMed

    Solano-Altamirano, J M; Goldman, Saul

    2015-12-01

    We determined the total system elastic Helmholtz free energy, under the constraints of constant temperature and volume, for systems comprised of one or more perfectly bonded hard spherical inclusions (i.e. "hard spheres") embedded in a finite spherical elastic solid. Dirichlet boundary conditions were applied both at the surface(s) of the hard spheres, and at the outer surface of the elastic solid. The boundary conditions at the surface of the spheres were used to describe the rigid displacements of the spheres, relative to their initial location(s) in the unstressed initial state. These displacements, together with the initial positions, provided the final shape of the strained elastic solid. The boundary conditions at the outer surface of the elastic medium were used to ensure constancy of the system volume. We determined the strain and stress tensors numerically, using a method that combines the Neuber-Papkovich spherical harmonic decomposition, the Schwartz alternating method, and Least-squares for determining the spherical harmonic expansion coefficients. The total system elastic Helmholtz free energy was determined by numerically integrating the elastic Helmholtz free energy density over the volume of the elastic solid, either by a quadrature, or a Monte Carlo method, or both. Depending on the initial position of the hard sphere(s) (or equivalently, the shape of the un-deformed stress-free elastic solid), and the displacements, either stationary or non-stationary Helmholtz free energy minima were found. The non-stationary minima, which involved the hard spheres nearly in contact with one another, corresponded to lower Helmholtz free energies, than did the stationary minima, for which the hard spheres were further away from one another.

  12. Experimental conformational energy maps of proteins and peptides.

    PubMed

    Balaji, Govardhan A; Nagendra, H G; Balaji, Vitukudi N; Rao, Shashidhar N

    2017-06-01

    We have presented an extensive analysis of the peptide backbone dihedral angles in the PDB structures and computed experimental Ramachandran plots for their distributions seen under a various constraints on X-ray resolution, representativeness at different sequence identity percentages, and hydrogen bonding distances. These experimental distributions have been converted into isoenergy contour plots using the approach employed previously by F. M. Pohl. This has led to the identification of energetically favored minima in the Ramachandran (ϕ, ψ) plots in which global minima are predominantly observed either in the right-handed α-helical or the polyproline II regions. Further, we have identified low energy pathways for transitions between various minima in the (ϕ,ψ) plots. We have compared and presented the experimental plots with published theoretical plots obtained from both molecular mechanics and quantum mechanical approaches. In addition, we have developed and employed a root mean square deviation (RMSD) metric for isoenergy contours in various ranges, as a measure (in kcal.mol -1 ) to compare any two plots and determine the extent of correlation and similarity between their isoenergy contours. In general, we observe a greater degree of compatibility with experimental plots for energy maps obtained from molecular mechanics methods compared to most quantum mechanical methods. The experimental energy plots we have investigated could be helpful in refining protein structures obtained from X-ray, NMR, and electron microscopy and in refining force field parameters to enable simulations of peptide and protein structures that have higher degree of consistency with experiments. Proteins 2017; 85:979-1001. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  13. The role of the oceanic oxygen minima in generating biodiversity in the deep sea

    NASA Astrophysics Data System (ADS)

    Rogers, Alex D.

    2000-01-01

    Many studies on the deep-sea benthic biota have shown that the most species-rich areas lie on the continental margins between 500 and 2500 m, which coincides with the present oxygen-minimum in the world's oceans. Some species have adapted to hypoxic conditions in oxygen-minimum zones, and some can even fulfil all their energy requirements through anaerobic metabolism for at least short periods of time. It is, however, apparent that the geographic and vertical distribution of many species is restricted by the presence of oxygen-minimum zones. Historically, cycles of global warming and cooling have led to periods of expansion and contraction of oxygen-minimum layers throughout the world's oceans. Such shifts in the global distribution of oxygen-minimum zones have presented many opportunities for allopatric speciation in organisms inhabiting slope habitats associated with continental margins, oceanic islands and seamounts. On a smaller scale, oxygen-minimum zones can be seen today as providing a barrier to gene-flow between allopatric populations. Recent studies of the Arabian Sea and in other regions of upwelling also have shown that the presence of an oxygen-minimum layer creates a strong vertical gradient in physical and biological parameters. The reduced utilisation of the downward flux of organic material in the oxygen-minimum zone results in an abundant supply of food for organisms immediately below it. The occupation of this area by species exploiting abundant food supplies may lead to strong vertical gradients in selective pressures for optimal rates of growth, modes of reproduction and development and in other aspects of species biology. The presence of such strong selective gradients may have led to an increase in habitat specialisation in the lower reaches of oxygen-minimum zones and an increased rate of speciation.

  14. Tomographic Validation of the AWSoM Model of the Inner Corona During Solar Minima

    NASA Astrophysics Data System (ADS)

    Manchester, W.; Vásquez, A. M.; Lloveras, D. G.; Mac Cormack, C.; Nuevo, F.; Lopez-Fuentes, M.; Frazin, R. A.; van der Holst, B.; Landi, E.; Gombosi, T. I.

    2017-12-01

    Continuous improvement of MHD three-dimensional (3D) models of the global solar corona, such as the Alfven Wave Solar Model (AWSoM) of the Space Weather Modeling Framework (SWMF), requires testing their ability to reproduce observational constraints at a global scale. To that end, solar rotational tomography based on EUV image time-series can be used to reconstruct the 3D distribution of the electron density and temperature in the inner solar corona (r < 1.25 Rsun). The tomographic results, combined with a global coronal magnetic model, can further provide constraints on the energy input flux required at the coronal base to maintain stable structures. In this work, tomographic reconstructions are used to validate steady-state 3D MHD simulations of the inner corona using the latest version of the AWSoM model. We perform the study for selected rotations representative of solar minimum conditions, when the global structure of the corona is more axisymmetric. We analyse in particular the ability of the MHD simulation to match the tomographic results across the boundary region between the equatorial streamer belt and the surrounding coronal holes. The region is of particular interest as the plasma flow from that zone is thought to be related to the origin of the slow component of the solar wind.

  15. 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

  16. Exploring Neural Network Models with Hierarchical Memories and Their Use in Modeling Biological Systems

    NASA Astrophysics Data System (ADS)

    Pusuluri, Sai Teja

    . These results show how the static landscape features can be controlled by adjusting the correlations between patterns. Finally, I explore the dynamical features of landscapes generated using neural network models such as the stability of minima and the transition rates between minima. The results from this project show that the stability depends on the correlations between patterns. It is also found that the transition rates between minima strongly depend on the type of bias applied and the correlation between patterns. The results from this part of the dissertation can be useful in engineering an energy landscape without even having the complete information about the associated minima of the landscape.

  17. Deposition and reentrainment of Brownian particles in porous media under unfavorable chemical conditions: some concepts and applications.

    PubMed

    Hahn, Melinda W; O'Meliae, Charles R

    2004-01-01

    The deposition and reentrainment of particles in porous media have been examined theoretically and experimentally. A Brownian Dynamics/Monte Carlo (MC/BD) model has been developed that simulates the movement of Brownian particles near a collector under "unfavorable" chemical conditions and allows deposition in primary and secondary minima. A simple Maxwell approach has been used to estimate particle attachment efficiency by assuming deposition in the secondary minimum and calculating the probability of reentrainment. The MC/BD simulations and the Maxwell calculations support an alternative view of the deposition and reentrainment of Brownian particles under unfavorable chemical conditions. These calculations indicate that deposition into and subsequent release from secondary minima can explain reported discrepancies between classic model predictions that assume irreversible deposition in a primary well and experimentally determined deposition efficiencies that are orders of magnitude larger than Interaction Force Boundary Layer (IFBL) predictions. The commonly used IFBL model, for example, is based on the notion of transport over an energy barrier into the primary well and does not address contributions of secondary minimum deposition. A simple Maxwell model based on deposition into and reentrainment from secondary minima is much more accurate in predicting deposition rates for column experiments at low ionic strengths. It also greatly reduces the substantial particle size effects inherent in IFBL models, wherein particle attachment rates are predicted to decrease significantly with increasing particle size. This view is consistent with recent work by others addressing the composition and structure of the first few nanometers at solid-water interfaces including research on modeling water at solid-liquid interfaces, surface speciation, interfacial force measurements, and the rheological properties of concentrated suspensions. It follows that deposition under these

  18. Automatic Dependent Surveillance Benefit and Cost Analysis

    DTIC Science & Technology

    1990-11-01

    North Amarica -Caribbean flow on routes west of Puerto Rico or proximate to Puerto Rico would receive full ADS-supported reduced separation minima...from - South/Central Pacific Ocean (HAW - S/C PAC) Ś. Alaska - to/from - North Amarica /West (AK - NAM/WEST) 7. Asia - to/from - Alaska (ASIA - AK) 8

  19. 46 CFR 54.05-15 - Weldment toughness tests-procedure qualifications.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ...) Plate for which Charpy V-notch impact testing is required in the parent material and for which V-notch minima are specified shall similarly have welding procedures qualified for toughness by Charpy V-notch testing. For these tests, the test plates shall be oriented with their final rolling direction parallel to...

  20. [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.

  1. Response to "Comment on `Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5"' [J. Chem. Phys. 143, 177101 (2015)

    NASA Astrophysics Data System (ADS)

    Harabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, Tetsuya

    2015-11-01

    The existence of a valley-ridge transition (VRT) point along the intrinsic reaction coordinate does not always indicate the existence of two minima in the product side, but VRT is a sign of bifurcating nature of dynamical trajectories running on the potential energy surface. It is demonstrated by molecular dynamics simulations.

  2. Bottom water production variability in the Ross Sea slope during the Late Pleistocene-Holocene as revealed by benthic foraminifera and sediment geochemistry

    NASA Astrophysics Data System (ADS)

    Langone, Leonardo; Asioli, Alessandra; Tateo, Fabio; Giglio, Federico; Ridente, Domenico; Summa, Vito; Carraro, Anna; Luigia Giannossi, Maria; Piva, Andrea; Trincardi, Fabio

    2010-05-01

    the iceberg path. Within this general context, an oscillatory trend is present from 15 kyr BP to present time. Two hypotheses are proposed: a) minima in foraminifera concentrations reflect relatively stronger dissolution, weaker bottom currents (minima in dry density) and lower nutrient supply (lighter values of δ15N). These intervals may reflect a lower rate of bottom water formation; the intervals corresponding to maxima in foraminifers concentration should indicate better preservation, higher benthic productivity and/or better oxygenation at bottom, stronger bottom currents (maxima in dry density) and relatively higher nutrient supply reflecting a relatively higher rate of bottom water formation. b) alternatively, minima in foraminifers, corresponding to minima in %OC and to reversal of 14C (relative increase of older carbon), reflect dilution in the sediment because of rapid accumulation of fine sediment re-suspended at the shelf edge by the cascading currents. Therefore, the minima represent higher rate of bottom water formation. The comparison of the D/H ratio in ice-cores from the Ross Sea sector with the core AS05-10 record indicates that the foraminifers minima always correspond to colder condition. This scenario also correlates to the record reported in literature on the slope off Wilkes-Adelie Land. At last, a condensed/hiatus interval at ca. 3.5-4 kyr BP does not seems to mark a major change in the general pattern of our variables, apart from biogenic silica and sheets silicates showing an increase of the oscillation amplitude. Nevertheless, this feature is coeval to the base of the Neoglacial and it is time-equivalent to the beginning of major changes in the Antarctic environment.

  3. Determination and classification of the aerodynamic properties of wing sections

    NASA Technical Reports Server (NTRS)

    Munk, Max M

    1925-01-01

    The following note, prepared for the NACA, contains several remarks on the possible improvement of the experimental determination of the aerodynamic properties of wing sections. It shows how errors of observation can subsequently be partially eliminated, and how the computation of the maxima or minima of aerodynamic characteristics can be much improved.

  4. 14 CFR 121.631 - Original dispatch or flight release, redispatch or amendment of dispatch or flight release.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... a flight to continue beyond the ETOPS Entry Point unless— (1) Except as provided in paragraph (d) of... with weather conditions at or above operating minima. (e) Before the ETOPS Entry Point, the pilot in... update the flight plan if needed because of a re-evaluation of aircraft system capabilities. (f) No...

  5. 14 CFR 121.631 - Original dispatch or flight release, redispatch or amendment of dispatch or flight release.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... a flight to continue beyond the ETOPS Entry Point unless— (1) Except as provided in paragraph (d) of... with weather conditions at or above operating minima. (e) Before the ETOPS Entry Point, the pilot in... update the flight plan if needed because of a re-evaluation of aircraft system capabilities. (f) No...

  6. 14 CFR 121.631 - Original dispatch or flight release, redispatch or amendment of dispatch or flight release.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... a flight to continue beyond the ETOPS Entry Point unless— (1) Except as provided in paragraph (d) of... with weather conditions at or above operating minima. (e) Before the ETOPS Entry Point, the pilot in... update the flight plan if needed because of a re-evaluation of aircraft system capabilities. (f) No...

  7. 14 CFR 121.631 - Original dispatch or flight release, redispatch or amendment of dispatch or flight release.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... a flight to continue beyond the ETOPS Entry Point unless— (1) Except as provided in paragraph (d) of... with weather conditions at or above operating minima. (e) Before the ETOPS Entry Point, the pilot in... update the flight plan if needed because of a re-evaluation of aircraft system capabilities. (f) No...

  8. 14 CFR 121.631 - Original dispatch or flight release, redispatch or amendment of dispatch or flight release.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... a flight to continue beyond the ETOPS Entry Point unless— (1) Except as provided in paragraph (d) of... with weather conditions at or above operating minima. (e) Before the ETOPS Entry Point, the pilot in... update the flight plan if needed because of a re-evaluation of aircraft system capabilities. (f) No...

  9. Recycling, Thermodynamics and Environmental Thrift

    ERIC Educational Resources Information Center

    Berry, R. Stephen

    1972-01-01

    Compares the cost, in terms of thermodynamic potential, of manufacturing automobiles from raw mineral resources or from recycled vehicles, and of the production of extended-life products. Uses this as an example for arguing that new technologies, with efficiencies closer to the theoretical themodynamic minima, are needed if a society is to…

  10. Matching shapes with self-intersections: application to leaf classification.

    PubMed

    Mokhtarian, Farzin; Abbasi, Sadegh

    2004-05-01

    We address the problem of two-dimensional (2-D) shape representation and matching in presence of self-intersection for large image databases. This may occur when part of an object is hidden behind another part and results in a darker section in the gray level image of the object. The boundary contour of the object must include the boundary of this part which is entirely inside the outline of the object. The Curvature Scale Space (CSS) image of a shape is a multiscale organization of its inflection points as it is smoothed. The CSS-based shape representation method has been selected for MPEG-7 standardization. We study the effects of contour self-intersection on the Curvature Scale Space image. When there is no self-intersection, the CSS image contains several arch shape contours, each related to a concavity or a convexity of the shape. Self intersections create contours with minima as well as maxima in the CSS image. An efficient shape representation method has been introduced in this paper which describes a shape using the maxima as well as the minima of its CSS contours. This is a natural generalization of the conventional method which only includes the maxima of the CSS image contours. The conventional matching algorithm has also been modified to accommodate the new information about the minima. The method has been successfully used in a real world application to find, for an unknown leaf, similar classes from a database of classified leaf images representing different varieties of chrysanthemum. For many classes of leaves, self-intersection is inevitable during the scanning of the image. Therefore the original contributions of this paper is the generalization of the Curvature Scale Space representation to the class of 2-D contours with self-intersection, and its application to the classification of Chrysanthemum leaves.

  11. 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.

  12. Ground-based detectability of terrestrial and Jovian extrasolar planets: observations of CM Draconis at Lick Observatory.

    PubMed

    Doyle, L R; Dunham, E T; Deeg, H J; Blue, J E; Jenkins, J M

    1996-06-25

    The detection of terrestrial-sized extrasolar planets from the ground has been thought to be virtually impossible due to atmospheric scintillation limits. However, we show that this is not the case especially selected (but nevertheless main sequence) stars, namely small eclipsing binaries. For the smallest of these systems, CM Draconis, several months to a few years of photometric observations with 1-m-class telescopes will be sufficient to detect the transits of any short-period planets of sizes > or = 1.5 Earth radii (RE), using cross-correlation analysis with moderately good photometry. Somewhat larger telescopes will be needed to extend this detectability to terrestrial planets in larger eclipsing binary systems. (We arbitrarily define "terrestrial planets" herein as those whose disc areas are closer to that of Earth's than Neptune's i.e., less than about 2.78 RE.) As a "spin-off" of such observations, we will also be able to detect the presence of Jovian-mass planets without transits using the timing of the eclipse minima. Eclipse minima will drift in time as the binary system is offset by a sufficiently massive planet (i.e., one Jupiter mass) about the binary/giant-planet barycenter, causing a periodic variation in the light travel time to the observer. We present here an outline of present observations taking place at the University of California Lick Observatory using the Crossley 0.9-m telescope in collaboration with other observatories (in South Korea, Crete, France, Canary Islands, and New York) to detect or constrain the existence of terrestrial planets around main sequence eclipsing binary star systems, starting with CM Draconis. We demonstrate the applicability of photometric data to the general detection of gas giant planets via eclipse minima timings in many other small-mass eclipsing binary systems as well.

  13. Evolution of cooperation with shared costs and benefits

    PubMed Central

    Brown, Joel S; Vincent, Thomas L

    2008-01-01

    The quest to determine how cooperation evolves can be based on evolutionary game theory, in spite of the fact that evolutionarily stable strategies (ESS) for most non-zero-sum games are not cooperative. We analyse the evolution of cooperation for a family of evolutionary games involving shared costs and benefits with a continuum of strategies from non-cooperation to total cooperation. This cost–benefit game allows the cooperator to share in the benefit of a cooperative act, and the recipient to be burdened with a share of the cooperator's cost. The cost–benefit game encompasses the Prisoner's Dilemma, Snowdrift game and Partial Altruism. The models produce ESS solutions of total cooperation, partial cooperation, non-cooperation and coexistence between cooperation and non-cooperation. Cooperation emerges from an interplay between the nonlinearities in the cost and benefit functions. If benefits increase at a decelerating rate and costs increase at an accelerating rate with the degree of cooperation, then the ESS has an intermediate level of cooperation. The game also exhibits non-ESS points such as unstable minima, convergent-stable minima and unstable maxima. The emergence of cooperative behaviour in this game represents enlightened self-interest, whereas non-cooperative solutions illustrate the Tragedy of the Commons. Games having either a stable maximum or a stable minimum have the property that small changes in the incentive structure (model parameter values) or culture (starting frequencies of strategies) result in correspondingly small changes in the degree of cooperation. Conversely, with unstable maxima or unstable minima, small changes in the incentive structure or culture can result in a switch from non-cooperation to total cooperation (and vice versa). These solutions identify when human or animal societies have the potential for cooperation and whether cooperation is robust or fragile. PMID:18495622

  14. 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.

  15. 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

  16. Ground-based detectability of terrestrial and Jovian extrasolar planets: observations of CM Draconis at Lick Observatory

    NASA Technical Reports Server (NTRS)

    Doyle, L. R.; Dunham, E. T.; Deeg, H. J.; Blue, J. E.; Jenkins, J. M.

    1996-01-01

    The detection of terrestrial-sized extrasolar planets from the ground has been thought to be virtually impossible due to atmospheric scintillation limits. However, we show that this is not the case especially selected (but nevertheless main sequence) stars, namely small eclipsing binaries. For the smallest of these systems, CM Draconis, several months to a few years of photometric observations with 1-m-class telescopes will be sufficient to detect the transits of any short-period planets of sizes > or = 1.5 Earth radii (RE), using cross-correlation analysis with moderately good photometry. Somewhat larger telescopes will be needed to extend this detectability to terrestrial planets in larger eclipsing binary systems. (We arbitrarily define "terrestrial planets" herein as those whose disc areas are closer to that of Earth's than Neptune's i.e., less than about 2.78 RE.) As a "spin-off" of such observations, we will also be able to detect the presence of Jovian-mass planets without transits using the timing of the eclipse minima. Eclipse minima will drift in time as the binary system is offset by a sufficiently massive planet (i.e., one Jupiter mass) about the binary/giant-planet barycenter, causing a periodic variation in the light travel time to the observer. We present here an outline of present observations taking place at the University of California Lick Observatory using the Crossley 0.9-m telescope in collaboration with other observatories (in South Korea, Crete, France, Canary Islands, and New York) to detect or constrain the existence of terrestrial planets around main sequence eclipsing binary star systems, starting with CM Draconis. We demonstrate the applicability of photometric data to the general detection of gas giant planets via eclipse minima timings in many other small-mass eclipsing binary systems as well.

  17. 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.

  18. Natural time analysis and Tsallis non-additive entropy statistical mechanics.

    NASA Astrophysics Data System (ADS)

    Sarlis, N. V.; Skordas, E. S.; Varotsos, P.

    2016-12-01

    Upon analyzing the seismic data in natural time and employing a sliding natural time window comprising a number of events that would occur in a few months, it has been recently uncovered[1] that a precursory Seismic Electric Signals activity[2] initiates almost simultaneously with the appearance of a minimum in the fluctuations of the order parameter of seismicity [3]. Such minima have been ascertained [4] during periods of the magnitude time series exhibiting long range correlations [5] a few months before all earthquakes of magnitude 7.6 or larger that occurred in the entire Japanese area from 1 January 1984 to 11 March 2011 (the day of the M9 Tohoku-Oki earthquake). Before and after these minima, characteristic changes of the temporal correlations between earthquake magnitudes are observed which cannot be captured by Tsallis non-additive entropy statistical mechanics in the frame of which it has been suggested that kappa distributions arise [6]. Here, we extend the study concerning the existence of such minima in a large area that includes Aegean Sea and its surrounding area which exhibits in general seismo-tectonics [7] different than that of the entire Japanese area. References P. A. Varotsos et al., Tectonophysics, 589 (2013) 116. P. Varotsos and M. Lazaridou, Tectonophysics 188 (1991) 321. P.A. Varotsos et al., Phys Rev E 72 (2005) 041103. N. V. Sarlis et al., Proc Natl Acad Sci USA 110 (2013) 13734. P. A. Varotsos, N. V. Sarlis, and E. S. Skordas, J Geophys Res Space Physics 119 (2014), 9192, doi: 10.1002/2014JA0205800. G. Livadiotis, and D. J. McComas, J Geophys Res 114 (2009) A11105, doi:10.1029/2009JA014352. S. Uyeda et al., Tectonophysics, 304 (1999) 41.

  19. Obliquity (41kyr) Paced SE Asian Monsoon Variability Following the Miocene Climate Transition

    NASA Astrophysics Data System (ADS)

    Heitmann, E. O.; Breecker, D.; Ji, S.; Nie, J.

    2016-12-01

    We investigated Asian monsoon variability during the Miocene, which may provide a good analog for the future given the lack of northern hemisphere ice sheets. In the Miocene Yanwan Section (Tianshui Basin, China) 25cm thick CaCO3-cemented horizons overprint siltstones every 1m. We suggest this rhythmic layering records variations in water availability influenced by the Asian monsoon. We interpret the siltstones as stacked soils that formed in a seasonal climate with a fluctuating water table, evidenced by roots, clay films, mottling, presence of CaCO3 nodules, and stacked carbonate nodule δ13C and δ18O profiles that mimic modern soils. We interpret the CaCO3-cemented horizons as capillary-fringe carbonates that formed in an arid climate with a steady water table and high potential evapotranspiration (PET), evidenced by sharp upper and basal contacts, micrite, sparite, and root-pore cements. The magnetostratigraphy-based age model indicates obliquity-pacing of the CaCO3-cemented horizons suggesting an orbital control on water availability, for which we propose two mechanisms: 1) summer monsoon strength, moderated by the control of obliquity on the cross-equatorial pressure gradient, and 2) PET, moderated by the control of precession on 35oN summer insolation. We use orbital configurations to predict lithology. Coincidence of obliquity minima and insolation maxima drives strong summer monsoons, seasonal variations in water table depth and soil formation. Coincidence of obliquity maxima and insolation minima drives weak summer monsoons, high PET, and carbonate accumulation above a deepened, stable water table. Coincidence of obliquity and insolation minima drives strong monsoons, low PET, and a high water table, explaining the evidence for aquatic plants previously observed in this section. Southern hemisphere control of summer monsoon variability in the Miocene may thus have resulted in large water availability variations in central China.

  20. Centennial eolian cyclicity in the Great Plains, USA: A dominant pattern of wind transport over the past 4000 years?

    USGS Publications Warehouse

    Schwalb, Antje; Dean, Walter E.; Fritz, C. Sherilyn; Geiss, Christoph E.; Kromer, Bernd

    2010-01-01

    Proxy evidence at decadal resolution from Late Holocene sediments from Pickerel Lake, northeastern South Dakota, shows distinct centennial cycles (400-700 years) in magnetic susceptibility; contents of carbonate, organic carbon, and major elements; abundance in ostracodes; and delta18O and delta13C values in calcite. Proxies indicate cyclic changes in eolian input, productivity, and temperature. Maxima in magnetic susceptibility are accompanied by maxima in aluminum and iron mass accumulation rates (MARs), and in abundances of the ostracode Fabaeformiscandona rawsoni. This indicates variable windy, and dry conditions with westerly wind dominance, including during the Medieval Climate Anomaly. Maxima in carbonates, organic carbon, phosphorous, and high delta13C values of endogenic calcite indicate moister and less windy periods with increased lake productivity, including during the Little Ice Age, and alternate with maxima of eolian transport. Times of the Maunder, Sporer and Wolf sunspot minima are characterized by maxima in delta18O values and aluminum MARs, and minima in delta13C values and organic carbon content. We interpret these lake conditions during sunspot minima to indicate decreases in lake surface water temperatures of up to 4-5 degrees C associated with decreases in epilimnetic productivity during summer. We propose that the centennial cycles are triggered by solar activity, originate in the tropical Pacific, and their onset during the Late Holocene is associated with insolation conditions driven by precession. The cyclic pattern is transmitted from the tropical Pacific into the atmosphere and transported by westerly winds into the North Atlantic realm where they strengthen the Atlantic Meridional Overturning Circulation during periods of northern Great Plains wind maxima. This consequently leads to moister climates in Central and Northern Europe. Thus, Pickerel Lake provides evidence for mechanisms of teleconnections including an atmospheric link

  1. 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

  2. 14 CFR 91.169 - IFR flight plan: Information required.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... following: (i) For aircraft other than helicopters. For at least 1 hour before and for 1 hour after the... visibility will be at least 3 statute miles. (ii) For helicopters. At the estimated time of arrival and for 1... to the operator, for that airport, the following minima: (i) For aircraft other than helicopters: The...

  3. 14 CFR 91.169 - IFR flight plan: Information required.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... following: (i) For aircraft other than helicopters. For at least 1 hour before and for 1 hour after the... visibility will be at least 3 statute miles. (ii) For helicopters. At the estimated time of arrival and for 1... to the operator, for that airport, the following minima: (i) For aircraft other than helicopters: The...

  4. 14 CFR 91.169 - IFR flight plan: Information required.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... following: (i) For aircraft other than helicopters. For at least 1 hour before and for 1 hour after the... visibility will be at least 3 statute miles. (ii) For helicopters. At the estimated time of arrival and for 1... to the operator, for that airport, the following minima: (i) For aircraft other than helicopters: The...

  5. 14 CFR 91.169 - IFR flight plan: Information required.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... following: (i) For aircraft other than helicopters. For at least 1 hour before and for 1 hour after the... visibility will be at least 3 statute miles. (ii) For helicopters. At the estimated time of arrival and for 1... to the operator, for that airport, the following minima: (i) For aircraft other than helicopters: The...

  6. Four new cestode species from the spiral intestine of the round stingray, Urobatis halleri, in the Northern Gulf of California, Mexico

    Treesearch

    Megan M. Friggens; Donald W. Duszynski

    2005-01-01

    The spiral intestines of 40 specimens of Urobatis halleri from the northern Gulf of California, Mexico, were examined for cestodes. Four new species, Rhinebothrium chollaensis n. sp., Rhinebothrium gravidum n. sp., Eutetrarhynchus cortezensis n. sp., and Prochristianella minima n. sp., are described. This is the first record of these 3 genera in the Gulf of...

  7. Soil respiration from four aggrading forested watersheds measured over a quarter century

    Treesearch

    David C. Coleman; Mark D. Hunter; John Hutton; Steven Pomeroy; Lloyd Swift

    2002-01-01

    Soil respiration was measured in four aggrading, forested second-growth watersheds in the southern Appalachians using an identical method (alkali absorption) at intervals 23 and 24 years apart. Seasonal trends were similar, with mid-summer maxima and winter minima. Amounts of carbon dioxide evolved were higher in the recent measurements (1995) compared to the earlier...

  8. 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.

  9. Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

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

    Yoo, Soohaeng; Xantheas, Sotiris S.

    This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 aremore » discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.« less

  10. Unusual dynamics of extinction in a simple ecological model.

    PubMed Central

    Sinha, S; Parthasarathy, S

    1996-01-01

    Studies on natural populations and harvesting biological resources have led to the view, commonly held, that (i) populations exhibiting chaotic oscillations run a high risk of extinction; and (ii) a decrease in emigration/exploitation may reduce the risk of extinction. Here we describe a simple ecological model with emigration/depletion that shows behavior in contrast to this. This model displays unusual dynamics of extinction and survival, where populations growing beyond a critical rate can persist within a band of high depletion rates, whereas extinction occurs for lower depletion rates. Though prior to extinction at lower depletion rates the population exhibits chaotic dynamics with large amplitudes of variation and very low minima, at higher depletion rates the population persists at chaos but with reduced variation and increased minima. For still higher values, within the band of persistence, the dynamics show period reversal leading to stability. These results illustrate that chaos does not necessarily lead to population extinction. In addition, the persistence of populations at high depletion rates has important implications in the considerations of strategies for the management of biological resources. PMID:8643661

  11. 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

  12. [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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. First photometric study of the W UMa system GSC 1042-2191

    NASA Astrophysics Data System (ADS)

    Bulut, A.; Bulut, İ.; Demircan, O.

    2016-04-01

    We present new photometric observations covering eight minima times for the eclipsing binary GSC 1042-2191. The light curves in BVRI colors were analyzed by using WD-code for the system parameters. Eight minima times were obtained from the new observations. The system is found a low mass ratio (q = 0.148), A-type over-contact binary with a fill out parameter of f = 65.01 ± 12.18%. The preliminary absolute dimensions (M1= 1.26 ± 0.06 M⊙, M2 = 0.18 ± 0.06 M⊙, R1 = 1.54 ± 0.20 R⊙, R2 = 0.69 ± 0.01 R⊙, L1 =3.30 ± 0.30 L⊙ and L2 = 0.59 ± 0.20 L⊙) indicate the very much oversized and over-luminous secondary component, by assuming the present luminosity of the secondary is its main sequence luminosity, we predict the original mass is about 0.8 M⊙, this means the present secondary could be transferred and/or lost 77% of its original mass and only its core is left.

  18. Cyclic variations in nitrogen uptake rate of soybean plants: ammonium as a nitrogen source

    NASA Technical Reports Server (NTRS)

    Henry, L. T.; Raper, C. D. Jr

    1989-01-01

    When NO3- is the sole nitrogen source in flowing solution culture, the net rate of nitrogen uptake by nonnodulated soybean (Glycine max L. Merr. cv Ransom) plants cycles between maxima and minima with a periodicity of oscillation that corresponds with the interval of leaf emergence. Since soybean plants accumulate similar quantities of nitrogen when either NH4+ or NO3- is the sole source in solution culture controlled at pH 6.0, an experiment was conducted to determine if the oscillations in net rate of nitrogen uptake also occur when NH4+ is the nitrogen source. During a 21-day period of vegetative development, net uptake of NH4+ was measured daily by ion chromatography as depletion of NH4+ from a replenished nutrient solution containing 1.0 millimolar NH4+. The net rate of NH4+ uptake oscillated with a periodicity that was similar to the interval of leaf emergence. Instances of negative net rates of uptake indicate that the transition between maxima and minima involved changes in influx and efflux components of net NH4+ uptake.

  19. CCOMP: An efficient algorithm for complex roots computation of determinantal equations

    NASA Astrophysics Data System (ADS)

    Zouros, Grigorios P.

    2018-01-01

    In this paper a free Python algorithm, entitled CCOMP (Complex roots COMPutation), is developed for the efficient computation of complex roots of determinantal equations inside a prescribed complex domain. The key to the method presented is the efficient determination of the candidate points inside the domain which, in their close neighborhood, a complex root may lie. Once these points are detected, the algorithm proceeds to a two-dimensional minimization problem with respect to the minimum modulus eigenvalue of the system matrix. In the core of CCOMP exist three sub-algorithms whose tasks are the efficient estimation of the minimum modulus eigenvalues of the system matrix inside the prescribed domain, the efficient computation of candidate points which guarantee the existence of minima, and finally, the computation of minima via bound constrained minimization algorithms. Theoretical results and heuristics support the development and the performance of the algorithm, which is discussed in detail. CCOMP supports general complex matrices, and its efficiency, applicability and validity is demonstrated to a variety of microwave applications.

  20. Field-aligned structure of the storm time Pc 5 wave of November 14-15, 1979

    NASA Astrophysics Data System (ADS)

    Takahashi, K.; Higbie, P. R.; Fennell, J. F.; Amata, E.

    1987-06-01

    Magnetic field data from the four satellites SCATHA (P78-2), GOES 2, GOES 3, and GOES 2 have been analyzed to examine the magnetic field-aligned structure of a storm time Pc 5 wave that occurred on November 14-15, 1979. The wave had both transverse and compressional components. At a given instance, the compressional and the radial components oscillated in phase or 180 deg out of phase, and the compressional and the azimuthal components oscillated +90 deg or -90 deg out of phase. In addition, each component changed its amplitude with magnetic latitude: the compressional component had a minimum at the magnetic equator, whereas the transverse components had a maximum at the equator and minima several degrees off the equator. A 180 deg relative phase switching among the components occurred across the latitudes of amplitude minima. From these observations, the field line displacement of the wave is confirmed to have an antisymmetric standing structure about the magnetic equator with a parallel wave length of a few earth radii.

  1. The structure and stability of Si60 and Ge60 cages: a computational study.

    PubMed

    Chen, Zhongfang; Jiao, Haijun; Seifert, Gotthard; Horn, Anselm H C; Yu, Dengke; Clark, Tim; Thiel, Walter; von Ragué Schleyer, Paul

    2003-06-01

    Structural studies of fullerene-like Si(60) and Ge(60) cages using ab initio methods were augmented by density functional tight-binding molecular dynamics (DFTB-MD) simulations of finite temperature effects. Neither the perfect I(h) symmetry nor the distorted T(h) structures are true minima. The energies of both are high relative to distorted, lower symmetry minima, C(i) and T, respectively, which still preserve C(60)-type connectivity. Both Si(60) and Ge(60) favor C(i) symmetry cages in which Si and Ge vertexes exhibit either near-trigonal or pyramidal geometries. These structural variations imply significant reactivity differences between different positions. The small magnetic shielding effects (NICS) indicate that aromaticity is not important in these systems. The inorganic fullerene cages have lower stabilities compared with their carbon analogs. Si(60) is stable towards spontaneous disintegration up to 700 K according to DFTB-MD simulations, and thus has potential for experimental observation. In contrast, Ge(60) preserves its cage structure only up to 200 K. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 948-953, 2003

  2. 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.'

  3. Relative electronic and free energies of octane's unique conformations

    NASA Astrophysics Data System (ADS)

    Kirschner, Karl N.; Heiden, Wolfgang; Reith, Dirk

    2017-06-01

    This study reports the geometries and electronic energies of n-octane's unique conformations using perturbation methods that best mimic CCSD(T) results. In total, the fully optimised minima of n-butane (2 conformations), n-pentane (4 conformations), n-hexane (12 conformations) and n-octane (96 conformations) were investigated at several different theory levels and basis sets. We find that DF-MP2.5/aug-cc-pVTZ is in very good agreement with the more expensive CCSD(T) results. At this level, we can clearly confirm the 96 stable minima which were previously found using a reparameterised density functional theory (DFT). Excellent agreement was found between their DFT results and our DF-MP2.5 perturbation results. Subsequent Gibbs free energy calculations, using scaled MP2/aug-cc-pVTZ zero-point vibrational energy and frequencies, indicate a significant temperature dependency of the relative energies, with a change in the predicted global minimum. The results of this work will be important for future computational investigations of fuel-related octane reactions and for optimisation of molecular force fields (e.g. lipids).

  4. Evolution of the accretion structure of the compact object in the symbiotic binary BF Cygni during outburst in 2009-2014

    NASA Astrophysics Data System (ADS)

    Tomov, N. A.; Tomova, M. T.; Bisikalo, D. V.

    2017-12-01

    The eclipsing symbiotic binary BF Cyg has had five orbital minima during its last optical outburst after 2006. The second minimum is much shallower than the first one and after that the minimum get deeper again. We determined the parameters of the accretion structure surrounding the compact object in two minima and traced its evolution until 2014. Moreover, we analysed the continuum of the system in the region of the UBVRCIC photometric bands to derive the parameters of its components at two times orbital maximum and calculated the mass-loss rate of the compact object. The results obtained allow us to conclude about the mechanism of fading of the optical light of the system until 2014. These results show that the optical flux of the outbursted compact object decreases because of "contraction" of its observed photosphere (pseudophotosphere) which, on its side, is due to increase of the velocity of its stellar wind, and the optical flux of the circumbinary nebula decreases mainly because of reduction of its mean density, which, on its side, is due to destruction of the accretion structure.

  5. Period analysis of the eclipsing binary AI Dra

    NASA Astrophysics Data System (ADS)

    Zasche, P.; Uhlář, R.; Svoboda, P.

    2010-03-01

    The eclipsing binary system AI Dra reveals changes of its orbital period. These variations could be described as a result of orbiting the eclipsing pair around a common center of mass with two unseen companions with the periods about 18 and 43 years together with a steady period increase. Fourteen new minima observations were carried out by the authors.

  6. Quasibiennial Periodicity of Solar and Planetary Phenomena

    NASA Astrophysics Data System (ADS)

    Predeanu, Irina

    The quasibiennial oscillation (QBO) of various solar and geophysical parameters is anlysed, taking some planetary configurations as temporal reference points. The incidence of the QBO minima in the proximity of Sun-Mars oppositions is discussed. The increase of this effect when Mars is near the perihelion or Jupiter is conjunct to the Sun is pointed out,

  7. The Heat Capacity of Ideal Gases

    ERIC Educational Resources Information Center

    Scott, Robert L.

    2006-01-01

    The heat capacity of an ideal gas has been shown to be calculable directly by statistical mechanics if the energies of the quantum states are known. However, unless one makes careful calculations, it is not easy for a student to understand the qualitative results. Why there are maxima (and occasionally minima) in heat capacity-temperature curves…

  8. "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…

  9. VizieR Online Data Catalog: Minima of 41 binaries from entire Kepler mission (Gies+, 2015)

    NASA Astrophysics Data System (ADS)

    Gies, D. R.; Matson, R. A.; Guo, Z.; Lester, K. V.; Orosz, J. A.; Peters, G. J.

    2016-06-01

    We embarked on a search for eclipse timing variations among a subset of 41 eclipsing binaries that were identified prior to the start of Kepler observations (see our first paper, Gies et al. 2012, cat. J/AJ/143/137). Our first paper documented the eclipse times in observations made over quarters Q0-Q9 (2009.3-2011.5). Now with the Kepler mission complete with observations through Q17 (ending 2013.4), we present here the eclipse timings for our sample of 41 binaries over the entire duration of the mission. The associated times given in our first paper were based upon UTC (Coordinated Universal Time) while the current set uses TDB (Barycentric Dynamical Time), and here we report the times in reduced Barycentric Julian Date (BJD-2400000 days). We used the Simple Aperture Photometry (SAP) flux except in the case of KIC04678873. The list of targets appears in Table1. The eclipse timing measurements were made in almost the same way as described in our first paper. Our measurements appear in Table2. (2 data files).

  10. 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

  11. 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 As

  12. Modeling hardwood crown radii using circular data analysis

    Treesearch

    Paul F. Doruska; Hal O. Liechty; Douglas J. Marshall

    2003-01-01

    Cylindrical data are bivariate data composed of a linear and an angular component. One can use uniform, first-order (one maximum and one minimum) or second-order (two maxima and two minima) models to relate the linear component to the angular component. Crown radii can be treated as cylindrical data when the azimuths at which the radii are measured are also recorded....

  13. 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.

  14. Developmental Effects in the Masking-Level Difference

    ERIC Educational Resources Information Center

    Hall, Joseph W.; Buss, Emily; Grose, John H.; Dev, Madhu B.

    2004-01-01

    Adults and children (aged 5 years 1 month to 10 years 8 months) were tested in a masking-level difference (MLD) paradigm in which detection of brief signals was contrasted for signal placement in masker envelope maxima versus masker envelope minima. Maskers were 50-Hz-wide noise bands centered on 500 Hz, and the signals were So or S[pi] 30-ms,…

  15. 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; hide

    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.

  16. 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.

  17. Fractional Matching Effect due to Pinning of the Vortex Lattice by an Array of Magnetic Dots

    NASA Astrophysics Data System (ADS)

    Stoll, O. M.; Montero, M. I.; Jönsson-Åkerman, B. J.; Schuller, Ivan K.

    2001-03-01

    We have investigated the pinning of magnetic flux quanta by rectangular arrays of nanoscaled magnetic dots. We measured the resistivity vs. magnetic field characteristics using a high magnetic field resolution of up to 0.1 G over the full field range ( 2 kG to 2 kG). By this we the appearance of minima at half and third integer values of the matching field. It is well known that a reconfiguration of the vortex lattice from a rectangular to a square type geometry occurs in rectangular arrays of magnetic dots when the magnetic field is increased over a threshold value H_r. If we lower the magnetic field after crossing H_r, we find that some of the minima at the full integer matching field are missing. This hysteretic behavior occurs only when Hr is exceeded before the subsequent decrease of the magnetic field. We present the experimental results and discuss preliminary models for the explanation of these observations. This work was supported by the grants NSF and DOE. Two of us acknowledge postdoctoral fellowships by the DAAD (Deutscher Akademischer Austauschdienst) (O.M.S.) and the Secretaria De Estado De Educacion Y Universidades (M.I.M.) respectively.

  18. Dynamic Effects in the Photoionization of the 6s Subshell of Radon and Nobelium

    NASA Astrophysics Data System (ADS)

    Keating, David; Manson, Steven; Deshmukh, Pranawa

    2017-04-01

    Relativistic interactions are very important contributors to atomic properties. Of interest is the alterations made to the wave functions, i.e., the dynamics. These dynamical changes can greatly affect the photoionization cross section of heavy (high Z) atoms. To explore the extent of these dynamic effects a theoretical study of the 6s photoionization cross section of both radon (Z = 86) and nobelium (Z = 102) have been performed using the relativistic random phase approximation (RRPA) methodology. These two cases have been selected because they offer the clearest picture of the effects in question. In order to determine which features in the photoionization cross section are due to relativity, calculations using the (nonrelativistic) random phase approximation with exchange method (RPAE) are performed for comparison. Interchannel coupling can obscure the dynamic effects by ``pulling'' minima out of the discrete spectrum and into the continuum or by inducing minima. Therefore it is necessary to perform calculations without coupling included. This is possible thanks to the RRPA and RPAE codes being able to calculate cross sections with particular channels omitted. Comparisons are presented between calculations with and without interchannel coupling. Work supported by DOE and NSF.

  19. 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.

  20. MEPSA: minimum energy pathway analysis for energy landscapes.

    PubMed

    Marcos-Alcalde, Iñigo; Setoain, Javier; Mendieta-Moreno, Jesús I; Mendieta, Jesús; Gómez-Puertas, Paulino

    2015-12-01

    From conformational studies to atomistic descriptions of enzymatic reactions, potential and free energy landscapes can be used to describe biomolecular systems in detail. However, extracting the relevant data of complex 3D energy surfaces can sometimes be laborious. In this article, we present MEPSA (Minimum Energy Path Surface Analysis), a cross-platform user friendly tool for the analysis of energy landscapes from a transition state theory perspective. Some of its most relevant features are: identification of all the barriers and minima of the landscape at once, description of maxima edge profiles, detection of the lowest energy path connecting two minima and generation of transition state theory diagrams along these paths. In addition to a built-in plotting system, MEPSA can save most of the generated data into easily parseable text files, allowing more versatile uses of MEPSA's output such as the generation of molecular dynamics restraints from a calculated path. MEPSA is freely available (under GPLv3 license) at: http://bioweb.cbm.uam.es/software/MEPSA/ CONTACT: pagomez@cbm.csic.es. Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. Mexican forest fires and their decadal variations

    NASA Astrophysics Data System (ADS)

    Velasco Herrera, Graciela

    2016-11-01

    A high forest fire season of two to three years is regularly observed each decade in Mexican forests. This seems to be related to the presence of the El Niño phenomenon and to the amount of total solar irradiance. In this study, the results of a multi-cross wavelet analysis are reported based on the occurrence of Mexican forest fires, El Niño and the total solar irradiance for the period 1970-2014. The analysis shows that Mexican forest fires and the strongest El Niño phenomena occur mostly around the minima of the solar cycle. This suggests that the total solar irradiance minima provide the appropriate climatological conditions for the occurrence of these forest fires. The next high season for Mexican forest fires could start in the next solar minimum, which will take place between the years 2017 and 2019. A complementary space analysis based on MODIS active fire data for Mexican forest fires from 2005 to 2014 shows that most of these fires occur in cedar and pine forests, on savannas and pasturelands, and in the central jungles of the Atlantic and Pacific coasts.

  7. Fundamentals and industrial applications of ultrashort pulsed lasers at Bosch

    NASA Astrophysics Data System (ADS)

    König, Jens; Bauer, Thorsten

    2011-03-01

    Fundamental results of ablation processes of metals with ultrashort laser pulses in the far threshold fluence regime are shown and discussed. Time-resolved measurements of the plasma transmission exhibit two distinctive minima. The minima occurring within the first nanoseconds can be attributed to electrons and sublimated material emitted from the target surface, whereas the subsequent minimum after several 10 ns is due to particles and droplets after a thermal boiling process. Industrial applications of ultrashort pulsed laser micro machining in the Bosch Group are also shown with the production of exhaust gas sensors and common rail diesel systems. Since 2007, ultrashort laser pulses are used at the BOSCH plant in Bamberg for producing lambda-probes, which are made of a special ceramic layer system and can measure the exhaust gas properties faster and more accurately. This enables further reduction of emissions by optimized combustion control. Since 2009, BOSCH uses ultrashort pulsed lasers for micro-structuring the injector of common rail diesel systems. A drainage groove allows a tight system even at increased pressures up to 2000 bar. Diesel injection is thus even more reliable, powerful and environment-friendly.

  8. Deformation Behavior of a Coarse-Grained Mg-8Al-1.5Ca-0.2Sr Magnesium Alloy at Elevated Temperatures

    NASA Astrophysics Data System (ADS)

    Lou, Yan; Liu, Xiao

    2018-02-01

    The compression tests were carried out on a coarse-grained Mg-8Al-1.5Ca-0.2Sr magnesium alloy samples at temperatures from 300 to 450 °C and strain rates from 0.001 to 10 s-1. The flow stress curves were analyzed using the double-differentiation method, and double minima were detected on the flow curves. The first set of minima is shown to identify the critical strain for twinning, while the second set indicates the critical strain for the initiation of dynamic recrystallization (DRX). Twin variant selection was numerically identified by comprehensive analysis of the Schmid factors for different deformation modes and the accommodation strains imposed on neighboring grains. It was found that twinning is initiated before DRX. Dynamic recrystallization volume increases with strain rate at a given deformation temperature. At high strain rate, various twin variants are activated to accommodate deformation, leading to the formation of twin intersections and high DRX volume. Fully dynamic recrystallized structure can be obtained at both high and low strain rates due to the high mobility of the grain and twin boundaries at the temperature of 400 °C.

  9. 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.

  10. 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.

  11. Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide. Experiment and Theory

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

    Valdes, Haydee; Spiwok, Vojtech; Rezac, Jan

    2008-04-17

    The free-energy surface (FES) of glycyl-phenylalanyl-alanine (GFA) tripeptide was explored by molecular dynamics (MD) simulations in combination with high-level correlated ab initio quantum chemical calculations and metadynamics. Both the MD and metadynamics employed the tightbinding DFT-D method instead of the AMBER force field, which yielded inaccurate results. We classified the minima localised in the FESs as follows: a) the backbone-conformational arrangement; and b) the existence of a COOH---OC intramolecular H-bond (families CO₂Hfree and CO₂Hbonded). Comparison with experimental results showed that the most stable minima in the FES correspond to the experimentally observed structures. Remarkably, however, we did not observe experimentallymore » the CO₂Hbonded family (also predicted by metadynamics), although its stability is comparable to that of the CO₂Hfree structures. This fact was explained by the former’s short excited state lifetime. We also carried out ab initio calculations using DFT-D and the M06-2X functional. The importance of the dispersion energy in stabilizing peptide conformers is well reflected by our pioneer analysis using the DFT-SAPT method to explore the nature of the backbone/side-chain interactions.« less

  12. 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.

  13. 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.

  14. High-Resolution Free-Energy Landscape Analysis of α-Helical Protein Folding: HP35 and Its Double Mutant

    PubMed Central

    2013-01-01

    The free-energy landscape can provide a quantitative description of folding dynamics, if determined as a function of an optimally chosen reaction coordinate. Here, we construct the optimal coordinate and the associated free-energy profile for all-helical proteins HP35 and its norleucine (Nle/Nle) double mutant, based on realistic equilibrium folding simulations [Piana et al. Proc. Natl. Acad. Sci. U.S.A.2012, 109, 17845]. From the obtained profiles, we directly determine such basic properties of folding dynamics as the configurations of the minima and transition states (TS), the formation of secondary structure and hydrophobic core during the folding process, the value of the pre-exponential factor and its relation to the transition path times, the relation between the autocorrelation times in TS and minima. We also present an investigation of the accuracy of the pre-exponential factor estimation based on the transition-path times. Four different estimations of the pre-exponential factor for both proteins give k0–1 values of approximately a few tens of nanoseconds. Our analysis gives detailed information about folding of the proteins and can serve as a rigorous common language for extensive comparison between experiment and simulation. PMID:24348206

  15. High-Resolution Free-Energy Landscape Analysis of α-Helical Protein Folding: HP35 and Its Double Mutant.

    PubMed

    Banushkina, Polina V; Krivov, Sergei V

    2013-12-10

    The free-energy landscape can provide a quantitative description of folding dynamics, if determined as a function of an optimally chosen reaction coordinate. Here, we construct the optimal coordinate and the associated free-energy profile for all-helical proteins HP35 and its norleucine (Nle/Nle) double mutant, based on realistic equilibrium folding simulations [Piana et al. Proc. Natl. Acad. Sci. U.S.A. 2012 , 109 , 17845]. From the obtained profiles, we directly determine such basic properties of folding dynamics as the configurations of the minima and transition states (TS), the formation of secondary structure and hydrophobic core during the folding process, the value of the pre-exponential factor and its relation to the transition path times, the relation between the autocorrelation times in TS and minima. We also present an investigation of the accuracy of the pre-exponential factor estimation based on the transition-path times. Four different estimations of the pre-exponential factor for both proteins give k 0 -1 values of approximately a few tens of nanoseconds. Our analysis gives detailed information about folding of the proteins and can serve as a rigorous common language for extensive comparison between experiment and simulation.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. OAO/MITSuME photometry of dwarf novae. II. HV Virginis and OT J012059.6+325545

    NASA Astrophysics Data System (ADS)

    Imada, Akira; Isogai, Keisuke; raki, Takahiro; Tanada, Shunsuke; Yanagisawa, Kenshi; Kawai, Nobuyuki

    2018-01-01

    We report on multicolor photometry of WZ Sge-type dwarf novae HV Vir and OT J012059.6+325545 during superoutbursts. These systems show early superhumps with mean periods of 0.057093(45) d for HV Vir and 0.057147(15) d for OT J012059.6+325545. The observed early superhumps showed a common feature that the brightness minima corresponded to the bluest peaks in color variations, which may be a ubiquitous phenomenon among early superhumps of WZ Sge-type dwarf novae. We confirmed that the amplitudes of early superhumps depend on wavelength: amplitudes with longer bandpass filters show larger values. This indicates that the light source of early superhumps is generated at the outer region of the vertically extended accretion disk. On the other hand, amplitudes of ordinary superhumps are likely to be independent of wavelength. This implies that the superhump light source is geometrically thin. We also examined color variations of ordinary superhumps and found that the bluest peaks in g΄ - Ic tend to coincide with the brightness minima, particularily in stage B superhumps. This may reflect that the pressure effect plays a dominant role during stage B superhumps.

  2. Nonequilibrium Casimir-Polder plasmonic interactions

    NASA Astrophysics Data System (ADS)

    Bartolo, Nicola; Messina, Riccardo; Dalvit, Diego A. R.; Intravaia, Francesco

    2016-04-01

    We investigate how the combination of nonequilibrium effects and material properties impacts on the Casimir-Polder interaction between an atom and a surface. By addressing systems with temperature inhomogeneities and laser interactions, we show that nonmonotonous energetic landscapes can be produced where barriers and minima appear. Our treatment provides a self-consistent quantum theoretical framework for investigating the properties of a class of nonequilibrium atom-surface interactions.

  3. The influence of nonstationarity of the solar activity and general solar field on modulation of cosmic rays

    NASA Technical Reports Server (NTRS)

    Zusmanovich, A. G.; Kryakunova, O. N.; Churunova, L. F.; Shvartsman, Y. E.

    1985-01-01

    A numerical model of the propagation of galactic cosmic rays in interplanetary space was constructed for the case when the modulation depth determined by the level of solar activity changed in time. Also the contribution of particle drift in the regular field was calculated, and the agreement with experimental data concerning the ratio of protons and electrons in two solar activity minima is shown.

  4. Photo-excited zero-resistance states in quasi-two-dimensional GaAs / Al xGa 1- xAs devices

    NASA Astrophysics Data System (ADS)

    Mani, R. G.

    2007-12-01

    We illustrate some experimental features of the recently discovered radiation-induced zero-resistance states in the high-mobility GaAs/AlGaAs system, with a special emphasis on the interplay between the radiation-induced changes in the diagonal resistance and the Hall effect. We show that, quantum Hall effects, i.e., quantum Hall plateaus, disappear under photoexcitation, at the minima of the radiation-induced magnetoresistance oscillations.

  5. 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

  6. Interminimum foF1 Differences and Their Physical Interpretation

    NASA Astrophysics Data System (ADS)

    Mikhailov, A. V.; Perrone, L.

    2018-01-01

    Interminimum changes of June noontime monthly median foF1 were analyzed for European and Japanese ionosonde stations over the period of five (Moscow six) solar cycles. The magnitude of these changes is different at different stations and depends on the solar minima considered. In particular, both European and Japanese stations manifest a pronounced foF1 change between 1996/1997 and 2008/2009 solar minima, the latter being the deepest one. For the first time, the total EUV solar flux with λ ≤ 1,050 Å has been retrieved for the 1946-2015 period using observed June monthly median foF1. The deep solar minimum in 2008/2009 was the lowest one among the last six solar cycles comparing the retrieved EUV. The change from 1996/1997 to 2008/2009 in the retrieved EUV is 2.0%, and this is much less than the difference of 10-12% being discussed in the literature. A 10% interminimum change in the total EUV flux results in neutral temperature and gas density, which are larger in 2008 than in 1996, and this contradicts the satellite drag neutral gas density observations. The mechanism of foF1 interminimum changes is based on an interplay between molecular (NO+ and O2+) and O+ ions. The main contribution (>72%) to the interminimum NmF1 change provides [M+] ions via the total ion production rate variation, the rest is provided via O+ ions. The absence (or inversed) difference in foF1 between 1996 and 2008 minima implies that neutral temperature and density are larger in 2008 than in 1996, and this contradicts the satellite drag observations.

  7. 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

  8. Hydrological Responses to Changes in the Rainfall Regime are Less Pronounced in Forested Basins: an Analysis of Southern Brazil, 1975-2010

    NASA Astrophysics Data System (ADS)

    Chagas, V. B. P.; Chaffe, P. L. B.

    2017-12-01

    It is unknown to what extent the hydrological responses to changes in the rainfall regime vary across forested and non-forested landscapes. Southern Brazil is approximately 570000 km² and was naturally covered mostly by tropical and subtropical forests. In the last century, a large proportion of forests were replaced by agricultural activities. The rainfall regime has also changed substantially in the last decades. The annual rainfall, number and magnitude of extreme events, and number of non-rainy days have increased in most of the area. In this study, we investigated the changes in the regime of 142 streamflow gauges and 674 rainfall gauges in Southern Brazil, from 1975 to 2010. The changes in the regime were analyzed for forested basins (i.e., with more than 50% forest coverage) and non-forested basins (i.e., with less than 20% forest coverage). The area of the river basins ranged from 100 to 60000 km². We analyzed a total of six signatures that represent the regime, including annual averages, seasonality, floods, and droughts. The statistical trends of the signatures were calculated using the Mann-Kendall test and the Sen's slope. The results showed that the majority of basins with opposing signal trends for mean annual streamflow and rainfall are non-forested basins (i.e., basins with higher anthropogenic impacts). Forested basins had a lower correlation between trends in the streamflow and rainfall trends for the seasonality and the average duration of drought events. There was a lower variability in the annual maximum 1-day streamflow trends in the forested basins. Additionally, despite a decrease in the 31-day rainfall minima and an increase in the seasonality, in forested basins the 7-day streamflow minima increases were substantially larger than in non-forested basins. In summary, the forested basins were less responsive to the changes in the precipitation 1-day maxima, seasonality, number of dry days, and 31-day minima.

  9. Teoria de chovitz de segundo orden aplicada a la busqueda de proyecciones cartograficas de minima deformacion

    NASA Astrophysics Data System (ADS)

    Malpica Velasco, Jose Antonio

    The rampant success of quantum theory is the result of applications of the 'new' quantum mechanics of Schrodinger and Heisenberg (1926-7), the Feynman-Schwinger-Tomonaga Quantum Electro-dynamics (1946-51), the electro-weak theory of Salaam, Weinberg, and Glashow (1967-9), and Quantum Chromodynamics (1973-); in fact, this success of 'the' quantum theory has depended on a continuous stream of brilliant and quite disparate mathematical formulations. In this carefully concealed ferment there lie plenty of unresolved difficulties, simply because in churning out fabulously accurate calculational tools there has been no sensible explanation of all that is going on. It is even argued that such an understanding is nothing to do with physics. A long-standing and famous illustration of this is the paradoxical thought-experiment of Einstein, Podolsky and Rosen (1935). Fundamental to all quantum theories, and also their paradoxes, is the location of sub-microscopic objects; or, rather, that the specification of such a location is fraught with mathematical inconsistency. This project encompasses a detailed, critical survey of the tangled history of Position within quantum theories. The first step is to show that, contrary to appearances, canonical quantum mechanics has only a vague notion of locality. After analysing a number of previous attempts at a 'relativistic quantum mechanics', two lines of thought are considered in detail. The first is the work of Wan and students, which is shown to be no real improvement on the iisu.al 'nonrelativistic' theory. The second is based on an idea of Dirac's - using backwards-in-time light-cones as the hypersurface in space-time. There remain considerable difficulties in the way of producing a consistent scheme here. To keep things nicely stirred up, the author then proposes his own approach - an adaptation of Feynman's QED propagators. This new approach is distinguished from Feynman's since the propagator or Green's function is not obtained by Feynman's rule. The type of equation solved is also different: instead of an initial-value problem, a solution that obeys a time-symmetric causality criterion is found for an inhomogeneous partial differential equation with homogeneous boundary conditions. To make the consideration of locality more precise, some results of Fourier transform theory are presented in a form that is directly applicable. Somewhat away from the main thrust of the thesis, there is also an attempt to explain, the manner in which quantum effects disappear as the number of particles increases in such things as experimental realisations of the EPR and de Broglie thought experiments.

  10. Pilot performance, strategy, and workload while executing approaches at steep angles and with lower landing minima.

    PubMed

    Boehm-Davis, Deborah A; Casali, John G; Kleiner, Brian M; Lancaster, Jeffrey A; Saleem, Jason J; Wochinger, Kathryn

    2007-10-01

    We examined the willingness and ability of general aviation pilots to execute steep approaches in low-visibility conditions into nontowered airports. Executing steep approaches in poor weather is required for a proposed Small Aircraft Transportation System (SATS) that consists of small aircraft flying direct routes to a network of regional airports. Across two experiments, 17 pilots rated for Instrument Flight Rules at George Mason University or Virginia Tech flew a Cessna 172R simulator into Blacksburg, Virginia. Pilots were familiarized with the simulator and asked to fly approaches with either a 200- or 400-foot ceiling (at approach angles of 3 degrees, 5 degrees, and 7 degrees in the first experiment, 3 degrees and 6 degrees in the second). Pilots rated subjective workload and the simulator recorded flight parameters for each set of approaches. Approaches with a 5 degree approach angle produced safe landings with minimal deviations from normal descent control configurations and were rated as having a moderate level of workload. Approaches with 6 degree and 7 degree approach angles produced safe landings but high workload ratings. Pilots reduced power to control the speed of descent and flew the aircraft slightly above the glide path to gain time to control the landing. Although the 6 degree and 7 degree approaches may not be practical for routine approaches, they may be achievable in the event of an emergency. Further work using other aircraft flying under a wider variety of conditions is needed before implementing SATS-type flights into airports intended to supplant or complement commercial operations in larger airports.

  11. VizieR Online Data Catalog: New minima timings and RVs for 3 eclipsing binaries (Zasche+, 2017)

    NASA Astrophysics Data System (ADS)

    Zasche, P.; Jurysek, J.; Nemravova, J.; Uhlar, R.; Svoboda, P.; Wolf, M.; Honkova, K.; Masek, M.; Prouza, M.; Cechura, J.; Korcakova, D.; Slechta, M.

    2018-04-01

    Spectroscopy was obtained in two observatories. Most of the data points for these systems came from the Ondrejov observatory and its 2 m telescope (resolution R~12500). Additionally, data on BR Ind and some data on QS Aql were obtained with the FEROS instrument mounted on the 2.2 m MPG telescope located in La Silla Observatory in Chile (R~48000). Photometry for these three systems was collected over the time span of 2008 to 2016. Owing to the relatively high brightness of the targets, only rather small telescopes were used for these photometric observations. The system V773 Cas was observed (by one of the authors, PS) with a 34 mm refractor at a private observatory in Brno, Czech Republic, using an SBIG ST-7XME CCD camera. The star QS Aql was monitored (by one of the authors, RU) with a similar instrument at a private observatory in Jilove u Prahy, Czech Republic, using a G2-0402 CCD camera. The only southern star, BR Ind, was observed with the FRAM telescope (Prouza et al. 2010AdAst2010E..31P), installed and operated at the Pierre Auger Observatory at Malargue, Argentina. (2 data files).

  12. 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.

  13. THE COSMIC RAY EQUATOR FROM DATA OF THE SECOND SOVIET EARTH SATELLITE

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

    Savenko, I.A.; Shavrin, P.I.; Nesterov, V.Ye.

    1962-11-01

    Determination of the geographical position of the line of minimum intensity of primary cosmic radiation (cosmic ray equator) makes is possible to study the structure of the geomagnetic field and to check theoretical and empirical approximations to this field. The minima of cosmic radiation intensity were determined by the second Soviet spaceship for 22 latitude curves obtained from various crossings in the region of the geographical equator. (W.D.M.)

  14. Partial Synchronization of Stochastic Oscillators through Hydrodynamic Coupling

    NASA Astrophysics Data System (ADS)

    Curran, Arran; Lee, Michael P.; Padgett, Miles J.; Cooper, Jonathan M.; Di Leonardo, Roberto

    2012-06-01

    Holographic optical tweezers are used to construct a static bistable optical potential energy landscape where a Brownian particle experiences restoring forces from two nearby optical traps and undergoes thermally activated transitions between the two energy minima. Hydrodynamic coupling between two such systems results in their partial synchronization. This is interpreted as an emergence of higher mobility pathways, along which it is easier to overcome barriers to structural rearrangement.

  15. Period changes of two contact binaries: DF Hya and WZ And

    NASA Astrophysics Data System (ADS)

    Bulut, A.; Bulut, I.

    2018-02-01

    Orbital period variations of two contact binaries DF Hya and WZ And are analyzed with the least-squares method by using all available minima times. It is shown that the period variations of these systems are due mainly to the Light-Time Effect (LITE) due originates from gravitational influence of a third body. New LITE elements such as, orbital periods and minimum masses of possibility third bodies are given.

  16. Nonequilibrium Casimir-Polder plasmonic interactions

    DOE PAGES

    Bartolo, Nicola; Messina, Riccardo; Dalvit, Diego Alejandro Roberto; ...

    2016-04-18

    Here we investigate how the combination of nonequilibrium effects and material properties impacts on the Casimir-Polder interaction between an atom and a surface. By addressing systems with temperature inhomogeneities and laser interactions, we show that nonmonotonous energetic landscapes can be produced where barriers and minima appear. Lastly, our treatment provides a self-consistent quantum theoretical framework for investigating the properties of a class of nonequilibrium atom-surface interactions.

  17. 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.

  18. The investigation of solar activity signals by analyzing of tree ring chronological scales

    NASA Astrophysics Data System (ADS)

    Nickiforov, M. G.

    2017-07-01

    The present study examines the ability of detecting short-cycles and global minima of solar activity by analyzing dendrochronologies. Starting with the study of Douglass, which was devoted to the question of climatic cycles and the growth of trees, it is believed that the analysis of dendrochronologies allows to detect the cycle of Wolf-Schwabe. According to his results, the cycle was absent during Maunder's minimum and appeared after its completion. Having checked Douglass's conclusions by using 10 dendrochronologies of yellow pines from Arizona, which cover the time period from 1600 to 1900, we have come to the opposite results. The verification shows that: a) none of the considered dendroscale allows to detect an 11-year cycle; 2) the behaviour of a short peroid-signal does not undergo significant changes before, during or after Maunder's minimum. A similar attempt to detect global minima of solar activity by using five dendrochronologies from different areas has not led to positive results. On the one hand, the signal of global extremum is not always recorded in dendrochronology, on the other hand, the deep depression of annual rings allows to suppose the existence of a global minimum of solar activity, which is actually absent.

  19. A pulse-shape discrimination method for improving Gamma-ray spectrometry based on a new digital shaping filter

    NASA Astrophysics Data System (ADS)

    Qin, Zhang-jian; Chen, Chuan; Luo, Jun-song; Xie, Xing-hong; Ge, Liang-quan; Wu, Qi-fan

    2018-04-01

    It is a usual practice for improving spectrum quality by the mean of designing a good shaping filter to improve signal-noise ratio in development of nuclear spectroscopy. Another method is proposed in the paper based on discriminating pulse-shape and discarding the bad pulse whose shape is distorted as a result of abnormal noise, unusual ballistic deficit or bad pulse pile-up. An Exponentially Decaying Pulse (EDP) generated in nuclear particle detectors can be transformed into a Mexican Hat Wavelet Pulse (MHWP) and the derivation process of the transform is given. After the transform is performed, the baseline drift is removed in the new MHWP. Moreover, the MHWP-shape can be discriminated with the three parameters: the time difference between the two minima of the MHWP, and the two ratios which are from the amplitude of the two minima respectively divided by the amplitude of the maximum in the MHWP. A new type of nuclear spectroscopy was implemented based on the new digital shaping filter and the Gamma-ray spectra were acquired with a variety of pulse-shape discrimination levels. It had manifested that the energy resolution and the peak-Compton ratio were both improved after the pulse-shape discrimination method was used.

  20. How to characterize terrains on 4 Vesta using Dawn Framing Camera color bands?

    NASA Astrophysics Data System (ADS)

    Le Corre, Lucille; Reddy, Vishnu; Nathues, Andreas; Cloutis, Edward A.

    2011-12-01

    We present methods for terrain classification on 4 Vesta using Dawn Framing Camera (FC) color information derived from laboratory spectra of HED meteorites and other Vesta-related assemblages. Color and spectral parameters have been derived using publicly available spectra of these analog materials to identify the best criteria for distinguishing various terrains. We list the relevant parameters for identifying eucrites, diogenites, mesosiderites, pallasites, clinopyroxenes and olivine + orthopyroxene mixtures using Dawn FC color cubes. Pseudo Band I minima derived by fitting a low order polynomial to the color data are found to be useful for extracting the pyroxene chemistry. Our investigation suggests a good correlation (R2 = 0.88) between laboratory measured ferrosilite (Fs) pyroxene chemistry vs. those from pseudo Band I minima using equations from Burbine et al. (Burbine, T.H., Buchanan, P.C., Dolkar, T., Binzel, R.P. [2009]. Planetary Science 44, 1331-1341). The pyroxene chemistry information is a complementary terrain classification capability beside the color ratios. We also investigated the effects of exogenous material (i.e., CM2 carbonaceous chondrites) on the spectra of HEDs using laboratory mixtures of these materials. Our results are the basis for an automated software pipeline that will allow us to classify terrains on 4 Vesta efficiently.

  1. Coherent diffractive photoproduction of ρ0 mesons on gold nuclei at 200 GeV/nucleon-pair at the Relativistic Heavy Ion Collider

    NASA Astrophysics Data System (ADS)

    Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; Aggarwal, M. M.; Ahammed, Z.; Ajitanand, N. N.; Alekseev, I.; Anderson, D. M.; Aoyama, R.; Aparin, A.; Arkhipkin, D.; Aschenauer, E. C.; Ashraf, M. U.; Attri, A.; Averichev, G. S.; Bai, X.; Bairathi, V.; Behera, A.; Bellwied, R.; Bhasin, A.; Bhati, A. K.; Bhattarai, P.; Bielcik, J.; Bielcikova, J.; Bland, L. C.; Bordyuzhin, I. G.; Bouchet, J.; Brandenburg, J. D.; Brandin, A. V.; Brown, D.; Bunzarov, I.; Butterworth, J.; Caines, H.; Calderón de la Barca Sánchez, M.; Campbell, J. M.; Cebra, D.; Chakaberia, I.; Chaloupka, P.; Chang, Z.; Chankova-Bunzarova, N.; Chatterjee, A.; Chattopadhyay, S.; Chen, X.; Chen, J. H.; Chen, X.; Cheng, J.; Cherney, M.; Christie, W.; Contin, G.; Crawford, H. J.; Das, S.; De Silva, L. C.; Debbe, R. R.; Dedovich, T. G.; Deng, J.; Derevschikov, A. A.; Didenko, L.; Dilks, C.; Dong, X.; Drachenberg, J. L.; Draper, J. E.; Dunkelberger, L. E.; Dunlop, J. C.; Efimov, L. G.; Elsey, N.; Engelage, J.; Eppley, G.; Esha, R.; Esumi, S.; Evdokimov, O.; Ewigleben, J.; Eyser, O.; Fatemi, R.; Fazio, S.; Federic, P.; Federicova, P.; Fedorisin, J.; Feng, Z.; Filip, P.; Finch, E.; Fisyak, Y.; Flores, C. E.; Fulek, L.; Gagliardi, C. A.; Garand, D.; Geurts, F.; Gibson, A.; Girard, M.; Grosnick, D.; Gunarathne, D. S.; Guo, Y.; Gupta, A.; Gupta, S.; Guryn, W.; Hamad, A. I.; Hamed, A.; Harlenderova, A.; Harris, J. W.; He, L.; Heppelmann, S.; Heppelmann, S.; Hirsch, A.; Hoffmann, G. W.; Horvat, S.; Huang, T.; Huang, B.; Huang, X.; Huang, H. Z.; Humanic, T. J.; Huo, P.; Igo, G.; Jacobs, W. W.; Jentsch, A.; Jia, J.; Jiang, K.; Jowzaee, S.; Judd, E. G.; Kabana, S.; Kalinkin, D.; Kang, K.; Kauder, K.; Ke, H. W.; Keane, D.; Kechechyan, A.; Khan, Z.; Kikoła, D. P.; Kisel, I.; Kisiel, A.; Klein, S. R.; Kochenda, L.; Kocmanek, M.; Kollegger, T.; Kosarzewski, L. K.; Kraishan, A. F.; Kravtsov, P.; Krueger, K.; Kulathunga, N.; Kumar, L.; Kvapil, J.; Kwasizur, J. H.; Lacey, R.; Landgraf, J. M.; Landry, K. D.; Lauret, J.; Lebedev, A.; Lednicky, R.; Lee, J. H.; Li, X.; Li, C.; Li, W.; Li, Y.; Lidrych, J.; Lin, T.; Lisa, M. A.; Liu, H.; Liu, P.; Liu, Y.; Liu, F.; Ljubicic, T.; Llope, W. J.; Lomnitz, M.; Longacre, R. S.; Luo, S.; Luo, X.; Ma, G. L.; Ma, L.; Ma, Y. G.; Ma, R.; Magdy, N.; Majka, R.; Mallick, D.; Margetis, S.; Markert, C.; Matis, H. S.; Meehan, K.; Mei, J. C.; Miller, Z. W.; Minaev, N. G.; Mioduszewski, S.; Mishra, D.; Mizuno, S.; Mohanty, B.; Mondal, M. M.; Morozov, D. A.; Mustafa, M. K.; Nasim, Md.; Nayak, T. K.; Nelson, J. M.; Nie, M.; Nigmatkulov, G.; Niida, T.; Nogach, L. V.; Nonaka, T.; Nurushev, S. B.; Odyniec, G.; Ogawa, A.; Oh, K.; Okorokov, V. A.; Olvitt, D.; Page, B. S.; Pak, R.; Pandit, Y.; Panebratsev, Y.; Pawlik, B.; Pei, H.; Perkins, C.; Pile, P.; Pluta, J.; Poniatowska, K.; Porter, J.; Posik, M.; Poskanzer, A. M.; Pruthi, N. K.; Przybycien, M.; Putschke, J.; Qiu, H.; Quintero, A.; Ramachandran, S.; Ray, R. L.; Reed, R.; Rehbein, M. J.; Ritter, H. G.; Roberts, J. B.; Rogachevskiy, O. V.; Romero, J. L.; Roth, J. D.; Ruan, L.; Rusnak, J.; Rusnakova, O.; Sahoo, N. R.; Sahu, P. K.; Salur, S.; Sandweiss, J.; Saur, M.; Schambach, J.; Schmah, A. M.; Schmidke, W. B.; Schmitz, N.; Schweid, B. R.; Seger, J.; Sergeeva, M.; Seyboth, P.; Shah, N.; Shahaliev, E.; Shanmuganathan, P. V.; Shao, M.; Sharma, A.; Sharma, M. K.; Shen, W. Q.; Shi, Z.; Shi, S. S.; Shou, Q. Y.; Sichtermann, E. P.; Sikora, R.; Simko, M.; Singha, S.; Skoby, M. J.; Smirnov, N.; Smirnov, D.; Solyst, W.; Song, L.; Sorensen, P.; Spinka, H. M.; Srivastava, B.; Stanislaus, T. D. S.; Strikhanov, M.; Stringfellow, B.; Sugiura, T.; Sumbera, M.; Summa, B.; Sun, Y.; Sun, X. M.; Sun, X.; Surrow, B.; Svirida, D. N.; Tang, A. H.; Tang, Z.; Taranenko, A.; Tarnowsky, T.; Tawfik, A.; Thäder, J.; Thomas, J. H.; Timmins, A. R.; Tlusty, D.; Todoroki, T.; Tokarev, M.; Trentalange, S.; Tribble, R. E.; Tribedy, P.; Tripathy, S. K.; Trzeciak, B. A.; Tsai, O. D.; Ullrich, T.; Underwood, D. G.; Upsal, I.; Van Buren, G.; van Nieuwenhuizen, G.; Vasiliev, A. N.; Videbæk, F.; Vokal, S.; Voloshin, S. A.; Vossen, A.; Wang, G.; Wang, Y.; Wang, F.; Wang, Y.; Webb, J. C.; Webb, G.; Wen, L.; Westfall, G. D.; Wieman, H.; Wissink, S. W.; Witt, R.; Wu, Y.; Xiao, Z. G.; Xie, W.; Xie, G.; Xu, J.; Xu, N.; Xu, Q. H.; Xu, Y. F.; Xu, Z.; Yang, Y.; Yang, Q.; Yang, C.; Yang, S.; Ye, Z.; Ye, Z.; Yi, L.; Yip, K.; Yoo, I.-K.; Yu, N.; Zbroszczyk, H.; Zha, W.; Zhang, Z.; Zhang, X. P.; Zhang, J. B.; Zhang, S.; Zhang, J.; Zhang, Y.; Zhang, J.; Zhang, S.; Zhao, J.; Zhong, C.; Zhou, L.; Zhou, C.; Zhu, X.; Zhu, Z.; Zyzak, M.; STAR Collaboration

    2017-11-01

    The STAR Collaboration reports on the photoproduction of π+π- pairs in gold-gold collisions at a center-of-mass energy of 200 GeV/nucleon-pair. These pion pairs are produced when a nearly real photon emitted by one ion scatters from the other ion. We fit the π+π- invariant-mass spectrum with a combination of ρ0 and ω resonances and a direct π+π- continuum. This is the first observation of the ω in ultraperipheral collisions, and the first measurement of ρ -ω interference at energies where photoproduction is dominated by Pomeron exchange. The ω amplitude is consistent with the measured γ p →ω p cross section, a classical Glauber calculation, and the ω →π+π- branching ratio. The ω phase angle is similar to that observed at much lower energies, showing that the ρ -ω phase difference does not depend significantly on photon energy. The ρ0 differential cross section d σ /d t exhibits a clear diffraction pattern, compatible with scattering from a gold nucleus, with two minima visible. The positions of the diffractive minima agree better with the predictions of a quantum Glauber calculation that does not include nuclear shadowing than with a calculation that does include shadowing.

  2. Conformation of kainic acid in solution from molecular modelling and NMR spectra.

    PubMed

    Falk, M; Sidhu, P; Walter, J A

    1998-01-01

    Conformational behaviour of kainic acid in aqueous solution was elucidated by molecular mechanics and dynamics. The pucker of the five-membered ring in kainic acid was examined and compared with that of model compounds. In cyclopentane there is no barrier to pseudorotation, so that all puckered states coexist. In pyrrolidinium, the presence of a hetero-atom in the ring introduces a small barrier (about 0.6 kcal mol(-1)) to pseudorotation, separating two stable regions, A and B, which are equivalent by symmetry. In proline, the presence of the carboxylate group on C2 removes the symmetry but two stable conformational minima, A and B, remain. In kainic acid, the presence of side-chains on C3 and C4 introduces complications resulting in additional sub-minima in both regions, A and B. In solution, kainic acid is a complex mixture of conformers with comparable energies, because of the combination of several stable states of the pyrrolidinium ring with the torsional degrees of freedom arising from the two side-chains. The individual geometries, energies, and estimates of relative populations of these conformers were obtained from molecular dynamics simulations. The calculations were validated by a comparison of predicted inter-proton distances and vicinal proton coupling constants with the experimental quantities derived from NMR spectra.

  3. IMPORTANCE OF MERIDIONAL CIRCULATION IN FLUX TRANSPORT DYNAMO: THE POSSIBILITY OF A MAUNDER-LIKE GRAND MINIMUM

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

    Karak, Bidya Binay, E-mail: bidya_karak@physics.iisc.ernet.i

    2010-12-01

    Meridional circulation is an important ingredient in flux transport dynamo models. We have studied its importance on the period, the amplitude of the solar cycle, and also in producing Maunder-like grand minima in these models. First, we model the periods of the last 23 sunspot cycles by varying the meridional circulation speed. If the dynamo is in a diffusion-dominated regime, then we find that most of the cycle amplitudes also get modeled up to some extent when we model the periods. Next, we propose that at the beginning of the Maunder minimum the amplitude of meridional circulation dropped to amore » low value and then after a few years it increased again. Several independent studies also favor this assumption. With this assumption, a diffusion-dominated dynamo is able to reproduce many important features of the Maunder minimum remarkably well. If the dynamo is in a diffusion-dominated regime, then a slower meridional circulation means that the poloidal field gets more time to diffuse during its transport through the convection zone, making the dynamo weaker. This consequence helps to model both the cycle amplitudes and the Maunder-like minima. We, however, fail to reproduce these results if the dynamo is in an advection-dominated regime.« less

  4. Areas of Polar Coronal Holes from 1996 Through 2010

    NASA Technical Reports Server (NTRS)

    Webber, Hess S. A.; Karna, N.; Pesnell, W. D.; Kirk, M. S.

    2014-01-01

    Polar coronal holes (PCHs) trace the magnetic variability of the Sun throughout the solar cycle. Their size and evolution have been studied as proxies for the global magnetic field. We present measurements of the PCH areas from 1996 through 2010, derived from an updated perimeter-tracing method and two synoptic-map methods. The perimeter tracing method detects PCH boundaries along the solar limb, using full-disk images from the SOlar and Heliospheric Observatory/Extreme ultraviolet Imaging Telescope (SOHO/EIT). One synoptic-map method uses the line-of-sight magnetic field from the SOHO/Michelson Doppler Imager (MDI) to determine the unipolarity boundaries near the poles. The other method applies thresholding techniques to synoptic maps created from EUV image data from EIT. The results from all three methods suggest that the solar maxima and minima of the two hemispheres are out of phase. The maximum PCH area, averaged over the methods in each hemisphere, is approximately 6 % during both solar minima spanned by the data (between Solar Cycles 22/23 and 23/24). The northern PCH area began a declining trend in 2010, suggesting a downturn toward the maximum of Solar Cycle 24 in that hemisphere, while the southern hole remained large throughout 2010.

  5. Including Thermal Fluctuations in Actomyosin Stable States Increases the Predicted Force per Motor and Macroscopic Efficiency in Muscle Modelling

    PubMed Central

    2016-01-01

    Muscle contractions are generated by cyclical interactions of myosin heads with actin filaments to form the actomyosin complex. To simulate actomyosin complex stable states, mathematical models usually define an energy landscape with a corresponding number of wells. The jumps between these wells are defined through rate constants. Almost all previous models assign these wells an infinite sharpness by imposing a relatively simple expression for the detailed balance, i.e., the ratio of the rate constants depends exponentially on the sole myosin elastic energy. Physically, this assumption corresponds to neglecting thermal fluctuations in the actomyosin complex stable states. By comparing three mathematical models, we examine the extent to which this hypothesis affects muscle model predictions at the single cross-bridge, single fiber, and organ levels in a ceteris paribus analysis. We show that including fluctuations in stable states allows the lever arm of the myosin to easily and dynamically explore all possible minima in the energy landscape, generating several backward and forward jumps between states during the lifetime of the actomyosin complex, whereas the infinitely sharp minima case is characterized by fewer jumps between states. Moreover, the analysis predicts that thermal fluctuations enable a more efficient contraction mechanism, in which a higher force is sustained by fewer attached cross-bridges. PMID:27626630

  6. Two W-subtype contact binaries: GQ Boo and V1367 Tau

    NASA Astrophysics Data System (ADS)

    Zhang, Jia; Qian, Sheng-Bang; Han, Zhong-Tao; Wu, Yue

    2017-04-01

    Two contact binaries, GQ Boo and V1367 Tau, were observed and analysed with a new method to obtain the absolute parameters. The light-curve analysis shows that both of them are obvious W-subtype contact binaries, with much more massive but apparently cooler components (M2/M1 ≃ 2 and 4, T2/T1 ≃ 0.95 and 0.94). The orbital periods were studied using the O-C diagrams, and it is thought that the minima timings were heavily affected by the longstanding magnetic activities on the star surface, so the minima timings cannot represent the real period changes. The mass-radius relationships were proposed by the light-curve analysis alone, which is equivalent to the mean density. The density and temperature can determine the other absolute parameters in most of the time. With the almost complete star parameter space provided by PARSEC, approximate masses and radii were obtained (0.52 ± 0.08 M⊙ and 1.01 ± 0.15 M⊙ for GQ Boo, and 0.22 ± 0.01 M⊙ and 0.92 ± 0.06 M⊙ for V1367 Tau). The mass-radius relationship is a neglected useful tool to calculate the mass and radius, especially for the detached binaries.

  7. Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

    NASA Astrophysics Data System (ADS)

    Hamelberg, Donald; Mongan, John; McCammon, J. Andrew

    2004-06-01

    Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations. These systems are trapped in potential energy minima with high free energy barriers for large numbers of computational steps. The dynamic evolution of many molecular systems occurs through a series of rare events as the system moves from one potential energy basin to another. Therefore, we have proposed a robust bias potential function that can be used in an efficient accelerated molecular dynamics approach to simulate the transition of high energy barriers without any advance knowledge of the location of either the potential energy wells or saddle points. In this method, the potential energy landscape is altered by adding a bias potential to the true potential such that the escape rates from potential wells are enhanced, which accelerates and extends the time scale in molecular dynamics simulations. Our definition of the bias potential echoes the underlying shape of the potential energy landscape on the modified surface, thus allowing for the potential energy minima to be well defined, and hence properly sampled during the simulation. We have shown that our approach, which can be extended to biomolecules, samples the conformational space more efficiently than normal molecular dynamics simulations, and converges to the correct canonical distribution.

  8. Dynamic and mechanical properties of supported lipid bilayers

    NASA Astrophysics Data System (ADS)

    Wu, Hsing-Lun; Tsao, Heng-Kwong; Sheng, Yu-Jane

    2016-04-01

    Supported lipid bilayers (SLBs) offer an excellent model system for investigating the physico-chemical properties of the cell membrane. In this work, dynamic and mechanical properties of SLBs are explored by dissipative particle dynamics simulations for lipids with different architectures (chain length, kink, and asymmetry associated with lipid tails). It is found that the lateral diffusivity (Dx) and flip-flop rate (FF) grow with increasing temperature in both gel and liquid phases and can be described by an Arrhenius-like expression. Three regimes can be clearly identified for symmetric and asymmetric saturated lipids but only two regimes are observed for kinked lipids. Both Dx and FF grow with decreasing tail length and increasing number of kinks. The stretching (KA) and apparent bending (KB) moduli exhibit concave upward curves with temperature and the minima are attained at Tm. In general, the minima of KA and KB decrease with the chain length and increase with number of kinks. The typical relation among the bending modulus, area stretching modulus, and bilayer thickness is still followed, KB = βKAh2 and β is much smaller in the gel phase. The dynamic and mechanical properties of lipids with asymmetric tails are found to situate between their symmetric counterparts.

  9. Universal optical transmission features in periodic and quasiperiodic hole arrays.

    PubMed

    Pacifici, Domenico; Lezec, Henri J; Sweatlock, Luke A; Walters, Robert J; Atwater, Harry A

    2008-06-09

    We investigate the influence of array order in the optical transmission properties of subwavelength hole arrays, by comparing the experimental spectral transmittance of periodic and quasiperiodic hole arrays as a function of frequency. We find that periodicity and long-range order are not necessary requirements for obtaining enhanced and suppressed optical transmission, provided short-range order is maintained. Transmission maxima and minima are shown to result, respectively, from constructive and destructive interference at each hole, between the light incident upon and exiting from a given hole, and surface plasmon polaritons (SPPs) arriving from individual neighboring holes. These SPPs are launched along both illuminated and exit surfaces, by diffraction of the incident and emerging light at the neighboring individual subwavelength holes. By characterizing the optical transmission of a pair of subwavelength holes as a function of hole-hole distance, we demonstrate that a subwavelength hole can launch SPPs with an efficiency up to 35%, and with an experimentally determined launch phase phi = pi /2, for both input-side and exit-side SPPs. This characteristic phase has a crucial influence on the shape of the transmission spectra, determining transmission minima in periodic arrays at those frequencies where grating coupling arguments would instead predict maxima.

  10. 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.

  11. Representing and computing regular languages on massively parallel networks

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

    Miller, M.I.; O'Sullivan, J.A.; Boysam, B.

    1991-01-01

    This paper proposes a general method for incorporating rule-based constraints corresponding to regular languages into stochastic inference problems, thereby allowing for a unified representation of stochastic and syntactic pattern constraints. The authors' approach first established the formal connection of rules to Chomsky grammars, and generalizes the original work of Shannon on the encoding of rule-based channel sequences to Markov chains of maximum entropy. This maximum entropy probabilistic view leads to Gibb's representations with potentials which have their number of minima growing at precisely the exponential rate that the language of deterministically constrained sequences grow. These representations are coupled to stochasticmore » diffusion algorithms, which sample the language-constrained sequences by visiting the energy minima according to the underlying Gibbs' probability law. The coupling to stochastic search methods yields the all-important practical result that fully parallel stochastic cellular automata may be derived to generate samples from the rule-based constraint sets. The production rules and neighborhood state structure of the language of sequences directly determines the necessary connection structures of the required parallel computing surface. Representations of this type have been mapped to the DAP-510 massively-parallel processor consisting of 1024 mesh-connected bit-serial processing elements for performing automated segmentation of electron-micrograph images.« less

  12. 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

  13. Stochastic dynamics in a two-dimensional oscillator near a saddle-node bifurcation

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

    Inchiosa, M. E.; In, V.; Bulsara, A. R.

    We study the oscillator equations describing a particular class of nonlinear amplifier, exemplified in this work by a two-junction superconducting quantum interference device. This class of dynamic system is described by a potential energy function that can admit minima (corresponding to stable solutions of the dynamic equations), or {open_quotes}running states{close_quotes} wherein the system is biased so that the potential minima disappear and the solutions display spontaneous oscillations. Just beyond the onset of the spontaneous oscillations, the system is known to show significantly enhanced sensitivity to very weak magnetic signals. The global phase space structure allows us to apply a centermore » manifold technique to approximate analytically the oscillatory behavior just past the (saddle-node) bifurcation and compute the oscillation period, which obeys standard scaling laws. In this regime, the dynamics can be represented by an {open_quotes}integrate-fire{close_quotes} model drawn from the computational neuroscience repertoire; in fact, we obtain an {open_quotes}interspike interval{close_quotes} probability density function and an associated power spectral density (computed via Renewal theory) that agree very well with the results obtained via numerical simulations. Notably, driving the system with one or more time sinusoids produces a noise-lowering injection locking effect and/or heterodyning.« less

  14. IS NSVS 5066754 A NEAR-CONTACT OR A MARGINAL CONTACT BINARY?

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

    Samec, Ronald G.; Nyaude, Ropafadzo; Caton, Daniel B.

    BVR{sub cIc} light curves of NSVS 5066754 were taken on 2014 May at Dark Sky Observatory in North Carolina. This variable is a solar-type eclipsing binary ( T 1 ∼ 5750 K) with a period of only 0.3751689(1) days. It appeared to be one of the shortest periods in Shaw’s list of near-contact binaries. The Binary Maker fits and our Wilson–Devinney solutions show that the binary could have both semidetached and marginal contact binary configurations. Five new times of minimum light were calculated, along with two minima determined from archived All Sky Automated Survey observations. From these minima and the discovery epoch, amore » quadratic ephemeris was determined. Thus, a magnetic braking scenario is possible. Both semidetached and contact models were explored. A marginal contact solution had the best sum of square residuals. It gave a mass ratio of ∼0.5, and a component temperature difference of ∼360 K, albeit somewhat large for a contact binary. Two substantial cool spots were determined in this solution with 37° and 28° radii and t-factors or 0.94 and 0.78 respectively. The fill-out is very shallow, ∼106%. It may have recently achieved contact.« less

  15. 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.

  16. Bashful ballerina: Southward shifted heliospheric current sheet

    NASA Astrophysics Data System (ADS)

    Mursula, K.; Hiltula, T.

    2003-11-01

    It is known since long [Rosenberg and Coleman, 1969] that one of the two sectors of the interplanetary magnetic field (IMF) observed at the Earth's orbit dominates at high heliographic latitudes during solar minimum times, reflecting the poloidal structure of the global solar magnetic field at these times. Here we find that while this latitudinal variation of the dominant IMF sector around the solar equator is valid for both solar hemispheres during the last four solar minima covered by direct observations, it is systematically more strongly developed in the northern heliographic hemisphere. This implies that the average heliospheric current sheet is shifted or coned southward during solar minimum times, suggesting that the temporary southward shift of the heliosheet found earlier by Ulysses observations in 1995 is a persistent pattern. This also implies that the open solar magnetic field is north-south asymmetric at these times, suggesting that the solar dynamo has an asymmetric component. Accordingly, the Sun with the heliosheet is like a bashful ballerina who is repeatedly trying to push her excessively high flaring skirt downward. However, the effective shift at 1 AU is only a few degrees, allowing the Rosenberg-Coleman rule to be valid, on an average, in both hemispheres during solar minima.

  17. Bashful Ballerina: Southward shifted Heliospheric Current Sheet

    NASA Astrophysics Data System (ADS)

    Mursula, K.; Hiltula, T.

    It is known since long (Rosenberg and Coleman, 1969) that one of the two sectors of the interplanetary magnetic field (IMF) observed at the Earth's orbit dominates at high heliographic latitudes during solar minimum times, reflecting the poloidal structure of the global solar magnetic field at these times. Here we find that while this latitudinal variation of the dominant IMF sector around the solar equator is valid for both solar hemispheres during the last four solar minima covered by direct observations, it is systematically more strongly developed in the northern heliographic hemisphere. This implies that the average heliospheric current sheet is shifted or coned southward during solar minimum times, suggesting that the temporary southward shift of the heliosheet found earlier by Ulysses observations in 1995 is a persistent pattern. This also implies that the open solar magnetic field is north-south asymmetric at these times, suggesting that the solar dynamo has an asymmetric component. Accordingly, the Sun with the heliosheet is like a bashful ballerina who is repeatedly trying to push her excessively high flaring skirt downward. However, the effective shift at 1 AU is only a few degrees, allowing the Rosenberg-Coleman rule to be valid, on an average, in both hemispheres during solar minima.

  18. Combustion characteristics in the transition region of liquid fuel sprays

    NASA Technical Reports Server (NTRS)

    Cernansky, N. P.; Namer, I.; Tidona, R. J.

    1986-01-01

    A number of important effects have been observed in the droplet size transition region in spray combustion systems. In this region, where the mechanism of flame propagation is transformed from diffusive to premixed dominated combustion, the following effects have been observed: (1) maxima in burning velocity; (2) extension of flammability limits; (3) minima in ignition energy; and (4) minima in NOx formation. A monodisperse aerosol generator has been used to form and deliver a well controlled liquid fuel spray to the combustion test section where measurements of ignition energy have been made. The ignition studies were performed on monodisperse n-heptane sprays at atmospheric pressure over a range of equivalence ratios and droplet diameters. A capacitive discharge spark ignition system was used as the ignition source, providing independent control of spark energy and duration. Preliminary measurements were made to optimize spark duration and spark gap, optimum conditions being those at which the maximum frequency or probability of ignition was observed. Using the optimum electrode spacing and spark duration, the frequency of ignition was determined as a function of spark energy for three overall equivalence ratios (0.6, 0.8, and 1.0) and for initial droplet diameters of 25, 40, 50, 60, and 70 micro m.

  19. 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.

  20. 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.

  1. A dynamic and harmonic damped finite element analysis model of stapedotomy.

    PubMed

    Blayney, A W; Williams, K R; Rice, H J

    1997-03-01

    This study was undertaken in an attempt to better understand the mechanics of sound transmission at the footplate following stapedotomy. The insertion of a Teflon (polytetrafluoroethylene) stapes prosthesis introduces new constraints within the reconstructed ossicular chain which have an effect on the normal vibration patterns of the tympanic membrane. In a finite element model of the ear, constraints have been reproduced as a series of spring constants in the incus/prosthesis/footplate interfaces incorporating damping to simulate the impedance of the inner ear. At zero damping, the frequency response at the pseudo stapes footplate exhibit several maxima and minima between 800 Hz and 2.5 Hz. At higher damping values, these maxima and minima become smoothened out with two or three naturals occurring over the same frequency range. Severe ankylosis of a diseased footplate is reproduced by over-damped conditions. The umbo, incus and stapes footplate vibrate in phase with similar frequencies at light damping levels. The movement of the prosthesis at the pseudo-footplate can be large in the out of plane axis of the ossicular chain, unless sufficient support is provided at the reconstructed footplate. Clinically, this would suggest the vein graft interposed between the piston and stapedotomy hole should endow resistance and elasticity to the system.

  2. The eclipsing binary CW Eridani. [three-color photoelectric observation

    NASA Technical Reports Server (NTRS)

    Chen, K.-Y.

    1975-01-01

    Results of three-color photoelectric observations of CW Eridani are presented which were made with a 30-inch telescope over the three-year period from 1970 to 1973. The times of minima are computed, solutions of the light curves are obtained, and theoretical light curves are computed from the solutions. The period is determined to be 2.72837 days, and the orbital and photoelectric elements are derived from solutions based on the idealized Russell model.

  3. 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".

  4. Osculating Relative Orbit Elements Resulting from Chief Eccentricity and J2 Perturbing Forces

    DTIC Science & Technology

    2011-03-01

    significant importance to the analytical investigation in this study and is described in depth in Section 3.1.1. There do exist approaches to mapping the...necessary to introduce the environment which the majority of models describe. 2.2.1 Inertial Reference Frame. A geocentric reference frame will be used for...closest approach , modifying the period and minima locations of the radial and in-track components. This change impacts the periodicity of the radial

  5. 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.

  6. 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.

  7. The Floor in the Solar Wind Magnetic Field Revisited

    DTIC Science & Technology

    2012-05-07

    index of geomagnetic activity (Svalgaard and Cliver, 2005). This empir- ical/historical evidence for a lower limit or floor in B was substantiated by...with the model of Fisk and Schwadron (2001) for the reversal of the polar magnetic fields at solar maximum. The Fisk and Schwadron model, based on the...interdiurnal variability [IDV] index of geomagnetic activity (Svalgaard and Cliver, 2005, 2010). DM, for minima preceding cycles 22 – 24, is the absolute

  8. Observation of nonadditive mixed-state phases with polarized neutrons.

    PubMed

    Klepp, Jürgen; Sponar, Stephan; Filipp, Stefan; Lettner, Matthias; Badurek, Gerald; Hasegawa, Yuji

    2008-10-10

    In a neutron polarimetry experiment the mixed-state relative phases between spin eigenstates are determined from the maxima and minima of measured intensity oscillations. We consider evolutions leading to purely geometric, purely dynamical, and combined phases. It is experimentally demonstrated that the sum of the individually determined geometric and dynamical phases is not equal to the associated total phase which is obtained from a single measurement, unless the system is in a pure state.

  9. 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

  10. 7110.65H Air Traffic Control

    DTIC Science & Technology

    1993-09-16

    6 NM (On Chart L -19) A’"I RECORD OF CHANGES ,,,,,I NO. 7110.65H CHANN SUPPImem CHANOE SUPPLEMENTS TO OPTIONAL TO OPTIONAL BANC BASIC FAA Form 1320-6...NTIS CRA&I DTIC TAB [ Unan-mOu,-ed Justification Justification... ............................... By Dis •t;; ibtici. A•,:aL ,, ;j (’., Dist A-1 9/16/93...6-5. ARRIVAL MINIMA [ATP-120] ............................................................................................. 6-1-1 Contents-- l 7116US

  11. Spectrophotometric simultaneous determination of Rabeprazole Sodium and Itopride Hydrochloride in capsule dosage form

    NASA Astrophysics Data System (ADS)

    Sabnis, Shweta S.; Dhavale, Nilesh D.; Jadhav, Vijay. Y.; Gandhi, Santosh V.

    2008-03-01

    A new simple, economical, rapid, precise and accurate method for simultaneous determination of rabeprazole sodium and itopride hydrochloride in capsule dosage form has been developed. The method is based on ratio spectra derivative spectrophotometry. The amplitudes in the first derivative of the corresponding ratio spectra at 231 nm (minima) and 260 nm were selected to determine rabeprazole sodium and itopride hydrochloride, respectively. The method was validated with respect to linearity, precision and accuracy.

  12. Spectrophotometric simultaneous determination of rabeprazole sodium and itopride hydrochloride in capsule dosage form.

    PubMed

    Sabnis, Shweta S; Dhavale, Nilesh D; Jadhav, Vijay Y; Gandhi, Santosh V

    2008-03-01

    A new simple, economical, rapid, precise and accurate method for simultaneous determination of rabeprazole sodium and itopride hydrochloride in capsule dosage form has been developed. The method is based on ratio spectra derivative spectrophotometry. The amplitudes in the first derivative of the corresponding ratio spectra at 231nm (minima) and 260nm were selected to determine rabeprazole sodium and itopride hydrochloride, respectively. The method was validated with respect to linearity, precision and accuracy.

  13. Metalimnetic oxygen minima alter the vertical profiles of carbon dioxide and methane in a managed freshwater reservoir.

    PubMed

    McClure, Ryan P; Hamre, Kathleen D; Niederlehner, B R; Munger, Zackary W; Chen, Shengyang; Lofton, Mary E; Schreiber, Madeline E; Carey, Cayelan C

    2018-04-30

    Metalimnetic oxygen minimum zones (MOMs) commonly develop during the summer stratified period in freshwater reservoirs because of both natural processes and water quality management. While several previous studies have examined the causes of MOMs, much less is known about their effects, especially on reservoir biogeochemistry. MOMs create distinct redox gradients in the water column which may alter the magnitude and vertical distribution of dissolved methane (CH 4 ) and carbon dioxide (CO 2 ). The vertical distribution and diffusive efflux of CH 4 and CO 2 was monitored for two consecutive open-water seasons in a eutrophic reservoir that develops MOMs as a result of the operation of water quality engineering systems. During both summers, elevated concentrations of CH 4 accumulated within the anoxic MOM, reaching a maximum of 120 μM, and elevated concentrations of CO 2 accumulated in the oxic hypolimnion, reaching a maximum of 780 μM. Interestingly, the largest observed diffusive CH 4 effluxes occurred before fall turnover in both years, while peak diffusive CO 2 effluxes occurred both before and during turnover. Our data indicate that MOMs can substantially change the vertical distribution of CH 4 and CO 2 in the water column in reservoirs, resulting in the accumulation of CH 4 in the metalimnion (vs. at the sediments) and CO 2 in the hypolimnion. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Migration, fidelity, and use of autumn staging grounds in Alaska by Cackling Canada Geese Branta canadensis minima

    USGS Publications Warehouse

    Gill, Robert E.; Babcock, Christopher; Handel, Colleen M.; Butler, William R.; Raveling, Dennis G.

    1996-01-01

    Cackling Canada Geese were studied annually (1985-88) on autumn migration staging areas in Alaska during a period of rapid population growth. Geese concentrated at two estuaries (Ugashik Bay and Cinder Lagoon) along the north side of the Alaska Peninsula. Birds arrived on the staging areas in late September, numbers peaked during mid-October, and departure occurred by late October or early November. Annual peak counts combined for the two staging areas ranged from 16,000-54,000 geese, or from 23-120% of the autumn population index. Up to 30,000 geese were recorded at each estuary, but relative use of the two staging areas varied among years. Within-year fidelity to staging areas was high; only three of 242 neck-banded geese seen more than once were observed at both areas within a season. Between-year fidelity to staging areas was highest among hatching-year females (11 of 11) and adult males (14 of 17), lowest among hatching-year males (4 of 9), and intermediate among adult females (18 of 28). Use of the two staging areas was independent of family status, reproductive status, and age. Late arrivals on the staging areas consisted of a higher proportion of single and paired birds than of geese in family groups. Most geese departed the staging grounds with the onset of freezing conditions and the passage of low pressure systems that produced winds favourable for migration. Transoceanic flights to the wintering grounds in Oregon and California were completed in about 48 h. During years with mild weather on the breeding grounds and years with early freezing conditions on the staging areas, few geese staged on the Alaska Peninsula, indicating that geese can sometimes obtain sufficient energy reserves to migrate directly from the breeding grounds without stopping on the staging areas. Only 25% of the area used for staging is legally protected. Use of unprotected areas may become increasingly important if the population continues to increase.

  15. Variability of ionospheric TEC during solar and geomagnetic minima (2008 and 2009): external high speed stream drivers

    NASA Astrophysics Data System (ADS)

    Verkhoglyadova, O. P.; Tsurutani, B. T.; Mannucci, A. J.; Mlynczak, M. G.; Hunt, L. A.; Runge, T.

    2013-02-01

    We study solar wind-ionosphere coupling through the late declining phase/solar minimum and geomagnetic minimum phases during the last solar cycle (SC23) - 2008 and 2009. This interval was characterized by sequences of high-speed solar wind streams (HSSs). The concomitant geomagnetic response was moderate geomagnetic storms and high-intensity, long-duration continuous auroral activity (HILDCAA) events. The JPL Global Ionospheric Map (GIM) software and the GPS total electron content (TEC) database were used to calculate the vertical TEC (VTEC) and estimate daily averaged values in separate latitude and local time ranges. Our results show distinct low- and mid-latitude VTEC responses to HSSs during this interval, with the low-latitude daytime daily averaged values increasing by up to 33 TECU (annual average of ~20 TECU) near local noon (12:00 to 14:00 LT) in 2008. In 2009 during the minimum geomagnetic activity (MGA) interval, the response to HSSs was a maximum of ~30 TECU increases with a slightly lower average value than in 2008. There was a weak nighttime ionospheric response to the HSSs. A well-studied solar cycle declining phase interval, 10-22 October 2003, was analyzed for comparative purposes, with daytime low-latitude VTEC peak values of up to ~58 TECU (event average of ~55 TECU). The ionospheric VTEC changes during 2008-2009 were similar but ~60% less intense on average. There is an evidence of correlations of filtered daily averaged VTEC data with Ap index and solar wind speed. We use the infrared NO and CO2 emission data obtained with SABER on TIMED as a proxy for the radiation balance of the thermosphere. It is shown that infrared emissions increase during HSS events possibly due to increased energy input into the auroral region associated with HILDCAAs. The 2008-2009 HSS intervals were ~85% less intense than the 2003 early declining phase event, with annual averages of daily infrared NO emission power of ~ 3.3 × 1010 W and 2.7 × 1010 W in 2008 and 2009, respectively. The roles of disturbance dynamos caused by high-latitude winds (due to particle precipitation and Joule heating in the auroral zones) and of prompt penetrating electric fields (PPEFs) in the solar wind-ionosphere coupling during these intervals are discussed. A correlation between geoeffective interplanetary electric field components and HSS intervals is shown. Both PPEF and disturbance dynamo mechanisms could play important roles in solar wind-ionosphere coupling during prolonged (up to days) external driving within HILDCAA intervals.

  16. Of Minima and Maxima: The Social Significance of Minimal Competency Testing and the Search for Educational Excellence.

    ERIC Educational Resources Information Center

    Ericson, David P.

    1984-01-01

    Explores the many meanings of the minimal competency testing movement and the more recent mobilization for educational excellence in the schools. Argues that increasing the value of the diploma by setting performance standards on minimal competency tests and by elevating academic graduation standards may strongly conflict with policies encouraging…

  17. Hierarchical structure of the energy landscape of proteins revisited by time series analysis. II. Investigation of explicit solvent effects

    NASA Astrophysics Data System (ADS)

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

    2005-10-01

    Time series analysis tools are employed on the principal modes obtained from the Cα trajectories from two independent molecular-dynamics simulations of α-amylase inhibitor (tendamistat). Fluctuations inside an energy minimum (intraminimum motions), transitions between minima (interminimum motions), and relaxations in different hierarchical energy levels are investigated and compared with those encountered in vacuum by using different sampling window sizes and intervals. The low-frequency low-indexed mode relationship, established in vacuum, is also encountered in water, which shows the reliability of the important dynamics information offered by principal components analysis in water. It has been shown that examining a short data collection period (100ps) may result in a high population of overdamped modes, while some of the low-frequency oscillations (<10cm-1) can be captured in water by using a longer data collection period (1200ps). Simultaneous analysis of short and long sampling window sizes gives the following picture of the effect of water on protein dynamics. Water makes the protein lose its memory: future conformations are less dependent on previous conformations due to the lowering of energy barriers in hierarchical levels of the energy landscape. In short-time dynamics (<10ps), damping factors extracted from time series model parameters are lowered. For tendamistat, the friction coefficient in the Langevin equation is found to be around 40-60cm-1 for the low-indexed modes, compatible with literature. The fact that water has increased the friction and that on the other hand has lubrication effect at first sight contradicts. However, this comes about because water enhances the transitions between minima and forces the protein to reduce its already inherent inability to maintain oscillations observed in vacuum. Some of the frequencies lower than 10cm-1 are found to be overdamped, while those higher than 20cm-1 are slightly increased. As for the long

  18. 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

  19. 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

  20. Surface ocean carbon isotope anomalies on glacial terminations: An alternative view

    NASA Astrophysics Data System (ADS)

    Lund, D. C.; Cote, M.; Schmittner, A.

    2016-12-01

    Late Pleistocene glacial terminations are characterized by surface ocean carbon isotope minima on a global scale. During the last deglaciation (i.e. Termination 1), planktonic foraminiferal δ13C anomalies occurred in the Atlantic, Indian, Pacific, and Southern Oceans. Despite the apparently ubiquitous nature of δ13C anomalies on glacial terminations, their cause remains a matter of ongoing debate. The prevailing view is that isotopically light carbon from the abyss was upwelled in the Southern Ocean, resulting in outgassing of 13C-depleted carbon to the atmosphere and its advection to lower latitudes via mode and intermediate waters (Spero and Lea, 2002). Alternatively, carbon isotope minima may be driven by weakening of the biological pump related to circulation-driven changes in the oceanic preformed nutrient budget (Schmittner and Lund, 2015). Here we assess the deep upwelling and biological pump hypotheses using a new compilation of 70 globally-distributed planktonic δ13C records from the published literature. We find that 1) the mean deglacial δ13C anomaly is similar in all ocean basins, 2) the eastern tropical Pacific yields smaller mean δ13C anomalies than the western tropical Pacific, and 3) δ13C anomalies in the Southern Ocean decrease with increasing latitude. Our results are generally inconsistent with the deep upwelling hypothesis, which predicts that the δ13C signal should be largest in the Southern Ocean and upwelling regions. Instead, the spatial pattern in δ13C anomalies supports the biological pump hypothesis, which predicts that reduced export of light carbon from the euphotic zone triggers negative carbon isotope anomalies in the surface ocean and positive anomalies at intermediate depths. Upwelling of relatively 13C-enriched intermediate waters tends to moderate carbon isotope minima in upwelling regions. Our results suggest that the initial rise in atmospheric CO2 during Termination 1 was likely due to weakening of the biological pump

  1. Multidimensionally constrained relativistic mean-field study of triple-humped barriers in actinides

    NASA Astrophysics Data System (ADS)

    Zhao, Jie; Lu, Bing-Nan; Vretenar, Dario; Zhao, En-Guang; Zhou, Shan-Gui

    2015-01-01

    Background: Potential energy surfaces (PES's) of actinide nuclei are characterized by a two-humped barrier structure. At large deformations beyond the second barrier, the occurrence of a third barrier was predicted by macroscopic-microscopic model calculations in the 1970s, but contradictory results were later reported by a number of studies that used different methods. Purpose: Triple-humped barriers in actinide nuclei are investigated in the framework of covariant density functional theory (CDFT). Methods: Calculations are performed using the multidimensionally constrained relativistic mean field (MDC-RMF) model, with the nonlinear point-coupling functional PC-PK1 and the density-dependent meson exchange functional DD-ME2 in the particle-hole channel. Pairing correlations are treated in the BCS approximation with a separable pairing force of finite range. Results: Two-dimensional PES's of 226,228,230,232Th and 232,235,236,238U are mapped and the third minima on these surfaces are located. Then one-dimensional potential energy curves along the fission path are analyzed in detail and the energies of the second barrier, the third minimum, and the third barrier are determined. The functional DD-ME2 predicts the occurrence of a third barrier in all Th nuclei and 238U . The third minima in 230 ,232Th are very shallow, whereas those in 226 ,228Th and 238U are quite prominent. With the functional PC-PK1 a third barrier is found only in 226 ,228 ,230Th . Single-nucleon levels around the Fermi surface are analyzed in 226Th, and it is found that the formation of the third minimum is mainly due to the Z =90 proton energy gap at β20≈1.5 and β30≈0.7 . Conclusions: The possible occurrence of a third barrier on the PES's of actinide nuclei depends on the effective interaction used in multidimensional CDFT calculations. More pronounced minima are predicted by the DD-ME2 functional, as compared to the functional PC-PK1. The depth of the third well in Th isotopes decreases

  2. 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

  3. Measuring Close Binary Stars with Speckle Interferometry

    DTIC Science & Technology

    2014-09-01

    extra effort to be measured. One method of observing such binary star systems is to use adaptive optics to correct the atmospheric blur in real-time...simplicity, and with no loss in generalization, this analysis will be reduced to one dimension . From equation (4), it can be seen that the frequency (u...the binary pair are systematically too large , due to the displacement of the minima of the fringes by the atmospheric OTF, when left uncorrected

  4. Reactivity of Ala-Gly dipeptide with β-turn secondary structure

    NASA Astrophysics Data System (ADS)

    Yu, Craig P.; Gerlei, Klára Z.; Rágyanszki, Anita; Jensen, Svend J. Knak; Viskolcz, Béla; Csizmadia, Imre G.

    2018-01-01

    The conformational space of β-turns of Ala-Gly dipeptide is analyzed theoretically using quantum mechanical methods. A number of potential minima are obtained and characterized. The potential energy surface suggests that β-turn conformers are susceptible to rapid radical formation, which leads to potential L and D epimerization. The calculated thermodynamics show that the radical mediated epimerization is possible and that the estimated barrier height for hydrogen abstraction on the Cα is the lowest for the Gly residue.

  5. Copernicus spectra of beta Lyrae. [in far UV

    NASA Technical Reports Server (NTRS)

    Hack, M.; Hutchings, J. B.; Kondo, Y.; Mccluskey, G. E.; Plavec, M.; Polidan, R. S.

    1974-01-01

    The observations reported were made in August and September 1973. The principal data were scans in the low resolution mode at phases nearly coincident with the two light minima. Shorter scans were obtained at the two quadrature phases. The data show that the secondary component of beta Lyrae is a hotter object than the visible B8 star. The velocity amplitude of the lines suggests that the secondary is the more massive object, by a factor of several times.

  6. Wave and pseudo-diffusion equations from squeezed states

    NASA Technical Reports Server (NTRS)

    Daboul, Jamil

    1993-01-01

    We show that the probability distributions P(sub n)(q,p;y) := the absolute value squared of (n(p,q;y), which are obtained from squeezed states, obey an interesting partial differential equation, to which we give two intuitive interpretations: as a wave equation in one space dimension; and as a pseudo-diffusion equation. We also study the corresponding Wehrl entropies S(sub n)(y), and we show that they have minima at zero squeezing, y = 0.

  7. Molecular alignment dependent electron interference in attosecond ultraviolet photoionization

    PubMed Central

    Yuan, Kai-Jun; Bandrauk, André D.

    2015-01-01

    We present molecular photoionization processes by intense attosecond ultraviolet laser pulses from numerical solutions of time-dependent Schrödinger equations. Simulations preformed on a single electron diatomic H2+ show minima in molecular photoelectron energy spectra resulting from two center interference effects which depend strongly on molecular alignment. We attribute such sensitivity to the spatial orientation asymmetry of the photoionization process from the two nuclei. A similar influence on photoelectron kinetic energies is also presented. PMID:26798785

  8. Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry

    NASA Astrophysics Data System (ADS)

    Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D.; Sebastiani, Daniel

    2012-11-01

    We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

  9. Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.

    PubMed

    Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D; Sebastiani, Daniel

    2012-11-21

    We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

  10. Variable Star and Exoplanet Section of the Czech Astronomical Society

    NASA Astrophysics Data System (ADS)

    Brát, L.; Zejda, M.

    2010-12-01

    We present activities of Czech variable star observers organized in the Variable Star and Exoplanet Section of the Czech Astronomical Society. We work in four observing projects: B.R.N.O. - eclipsing binaries, MEDUZA - intrinsic variable stars, TRESCA - transiting exoplanets and candidates, HERO - objects of high energy astrophysics. Detailed information together with O-C gate (database of eclipsing binaries minima timings) and OEJV (Open European Journal on Variable stars) are available on our internet portal http://var.astro.cz.

  11. Development and Application of Optimization Techniques for Composite Laminates.

    DTIC Science & Technology

    1983-09-01

    Institute of Technolgy Air University in Partial Fulfillment of the Requirements for the Degree of Master of Science by Gerald V. Flanagan, S.B. Lt. USAF...global minima [9]. An informal definition of convexity is that any two points in the space can be connected by a straight line which does not pass out of...question. A quick look at gradient information suggests that too few angles (2 for example) will make the laminate sensitive to small changes in

  12. Optimal Mixing On The Sphere

    DTIC Science & Technology

    2010-11-10

    CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ...ORGANIZATION NAME(S) AND ADDRESS(ES) Woods Hole Oceanographic Institution,Woods Hole,MA,02543 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING...consider an alternate means of finding the minima of 〈|θ|2〉. We perform a two-part optimization process based on Matlab’s built-in nonlinear

  13. GAUSSIAN 76: An ab initio Molecular Orbital Program

    DOE R&D Accomplishments Database

    Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

    1978-01-01

    Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.

  14. 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.

  15. 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.

  16. Uniform versus Gaussian Beams: A Comparison of the Effects of Diffraction, Obscuration, and Aberations.

    DTIC Science & Technology

    1985-12-16

    balancing is discussed for the two types of beams. Zernike polynomials representing balanced primary aberration for uniform and Gaussian annular beams...plotted on a logarithmic scale (Figs. 3c and 3d ). The positions of maxima and minima and the correspond- ing irradiance and encircled-power values are...aberration 2 4 (representing a term in the expansion of the aberration in terms of a set of " Zernike " polynomials which are orthonormal over the amplitude

  17. 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.

  18. Minimum free-energy paths for the self-organization of polymer brushes.

    PubMed

    Gleria, Ignacio; Mocskos, Esteban; Tagliazucchi, Mario

    2017-03-22

    A methodology to calculate minimum free-energy paths based on the combination of a molecular theory and the improved string method is introduced and applied to study the self-organization of polymer brushes under poor solvent conditions. Polymer brushes in a poor solvent cannot undergo macroscopic phase separation due to the physical constraint imposed by the grafting points; therefore, they microphase separate forming aggregates. Under some conditions, the theory predicts that the homogeneous brush and the aggregates can exist as two different minima of the free energy. The theoretical methodology introduced in this work allows us to predict the minimum free-energy path connecting these two minima as well as the morphology of the system along the path. It is shown that the transition between the homogeneous brush and the aggregates may involve a free-energy barrier or be barrierless depending on the relative stability of the two morphologies and the chain length and grafting density of the polymer. In the case where a free-energy barrier exists, one of the morphologies is a metastable structure and, therefore, the properties of the brush as the quality of the solvent is cycled are expected to display hysteresis. The theory is also applied to study the adhesion/deadhesion transition between two opposing surfaces modified by identical polymer brushes and it is shown that this process may also require surpassing a free-energy barrier.

  19. Intermolecular interactions and the thermodynamic properties of supercritical fluids.

    PubMed

    Yigzawe, Tesfaye M; Sadus, Richard J

    2013-05-21

    The role of different contributions to intermolecular interactions on the thermodynamic properties of supercritical fluids is investigated. Molecular dynamics simulation results are reported for the energy, pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, Joule-Thomson coefficient, and speed of sound of fluids interacting via both the Lennard-Jones and Weeks-Chandler-Andersen potentials. These properties were obtained for a wide range of temperatures, pressures, and densities. For each thermodynamic property, an excess value is determined to distinguish between attraction and repulsion. It is found that the contributions of intermolecular interactions have varying effects depending on the thermodynamic property. The maxima exhibited by the isochoric and isobaric heat capacities, isothermal compressibilities, and thermal expansion coefficient are attributed to interactions in the Lennard-Jones well. Repulsion is required to obtain physically realistic speeds of sound and both repulsion and attraction are necessary to observe a Joule-Thomson inversion curve. Significantly, both maxima and minima are observed for the isobaric and isochoric heat capacities of the supercritical Lennard-Jones fluid. It is postulated that the loci of these maxima and minima converge to a common point via the same power law relationship as the phase coexistence curve with an exponent of β = 0.32. This provides an explanation for the terminal isobaric heat capacity maximum in supercritical fluids.

  20. Coherent diffractive photoproduction of ρ 0 mesons on gold nuclei at 200 GeV/nucleon-pair at the Relativistic Heavy Ion Collider

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

    Adamczyk, L.; Adkins, J. K.; Agakishiev, G.

    The STAR Collaboration reports on the photoproduction of π + π - pairs in gold-gold collisions at a center-of-mass energy of 200 GeV/nucleon-pair. These pion pairs are produced when a nearly real photon emitted by one ion scatters from the other ion. In this work, we fit the π + π - invariant-mass spectrum with a combination of ρ 0 and ω resonances and a direct π + π - continuum. This is the first observation of the ω in ultraperipheral collisions, and the first measurement of ρ - ω interference at energies where photoproduction is dominated by Pomeron exchange.more » The ω amplitude is consistent with the measured γp → ωp cross section, a classical Glauber calculation, and the ω → π + π - branching ratio. The ω phase angle is similar to that observed at much lower energies, showing that the ρ - ω phase difference does not depend significantly on photon energy. The ρ 0 differential cross section dσ/dt exhibits a clear diffraction pattern, compatible with scattering from a gold nucleus, with two minima visible. In conclusion, the positions of the diffractive minima agree better with the predictions of a quantum Glauber calculation that does not include nuclear shadowing than with a calculation that does include shadowing.« less

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. Effects of midlatitude westerlies on the paleoproductivity at the Agulhas Bank slope during the penultimate glacial cycle: Evidence from coccolith Sr/Ca ratios

    NASA Astrophysics Data System (ADS)

    Mejia, Luz Maria; Ziveri, Patrizia; Cagnetti, Marilisa; Bolton, Clara; Zahn, Rainer; Marino, Gianluca; Martinez Mendez, Gema; Stoll, Heather

    2015-04-01

    Because modern primary productivity on the Agulhas Bank, off South Africa, is linked to the mid-latitude westerlies, a paleoproductivity record from this area could be used to investigate past may changes in the westerlies dynamics. Coccolith Sr/Ca is a suitable productivity indicator to explore paleoproductivity from the penultimate glacial-interglacial cycle because it is independent of preservation changes that may accompany changes in deepwater circulation. In the Agulhas Bank slope core MD96-2080, the coccolith Sr/Ca record shows that phases of depressed productivity coincided with periods of stratification in the same core, indicated by high relative abundances of the coccolithophore Florisphaera profunda, and with low relative abundances of the upwelling indicator G. bulloides in the Cape Basin. This coherence suggests that upwelling regulated productivity throughout this region. As in the present, we infer that periods of low productivity result from northward positions of the westerlies which block the upwelling-promoting easterlies. Productivity minima also coincide with periods of increased ice-rafted detritus (IRD) deposition on the Agulhas Plateau, which also indicates extreme northward positions of the westerlies. The influence of the westerlies appears to be obliquity-conditioned, as productivity minima occur during low obliquity intervals. The dynamic connection between productivity and the westerlies is supported by coeval salinity changes in the South Indian Gyre that likewise respond sensitively to a poleward contraction of the westerlies.

  6. How Accurately Can We Predict Eclipses for Algol? (Poster abstract)

    NASA Astrophysics Data System (ADS)

    Turner, D.

    2016-06-01

    (Abstract only) beta Persei, or Algol, is a very well known eclipsing binary system consisting of a late B-type dwarf that is regularly eclipsed by a GK subgiant every 2.867 days. Eclipses, which last about 8 hours, are regular enough that predictions for times of minima are published in various places, Sky & Telescope magazine and The Observer's Handbook, for example. But eclipse minimum lasts for less than a half hour, whereas subtle mistakes in the current ephemeris for the star can result in predictions that are off by a few hours or more. The Algol system is fairly complex, with the Algol A and Algol B eclipsing system also orbited by Algol C with an orbital period of nearly 2 years. Added to that are complex long-term O-C variations with a periodicity of almost two centuries that, although suggested by Hoffmeister to be spurious, fit the type of light travel time variations expected for a fourth star also belonging to the system. The AB sub-system also undergoes mass transfer events that add complexities to its O-C behavior. Is it actually possible to predict precise times of eclipse minima for Algol months in advance given such complications, or is it better to encourage ongoing observations of the star so that O-C variations can be tracked in real time?

  7. Radiation Risks From A Weak Field in the Coming Years

    NASA Astrophysics Data System (ADS)

    Rahmanifard, F.; Schwadron, N.; Smith, C. W.; Joyce, C. J.; Townsend, L.

    2017-12-01

    Recent solar conditions, including a prolonged solar minimum (2005-2009) and the recent small solar maximum, indicate that we are entering an era of lower solar activity than observed at other times during the space age- possibly similar to the past solar grand minima. During such periods of extremely low activity, the fluxes of galactic cosmic rays (GCRs) increase dramatically and limit the allowable days for human space missions. We use data from the Cosmic Ray Telescope for the Effects of Radiation (CRaTER) on the Lunar Reconnaissance Orbiter (LRO) to examine the correlation between the heliospheric magnetic field at 1AU and the modulation potential of the GCRs. We apply past grand solar minima conditions, including the Maunder minimum (1645-1715) and the Dalton minimum (1790-1830), to predict the modulation potential and the dose rates of the GCRs throughout the next solar cycle. The heliospheric magnetic field can drop to 4.21 (3.72) nT, leading to a modulation potential of 448.51 (235.96) MV and dose rates as high as 11.72 (16.68) cGy/yr for the case of conditions similar to the Dalton minimum (Maunder minimum). We use these results to predict the most conservative estimations of the time to 3% risk of exposure-induced death (REID) and the allowable mission durations in interplanetary space.

  8. 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.

  9. 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.

  10. Importance of determining the climatic domains of sheep breeds.

    PubMed

    Petit, D; Boujenane, I

    2018-07-01

    The main purpose of the study was to compare the capacity of the major sheep breeds in Morocco to cope with climate changes through the ranges of several climate parameters in which they can be found. We first delimitated the climatic 'domains' of each breed by constructing a database including altitude and climatic parameters (minima mean of the coldest month, maxima mean of the hottest month, annual rainfall, pluviothermic coefficient of Emberger Q 2, annual minima mean and annual maxima mean) on a 30-year period using the representative stations of each breed distribution. The overlap between each breed combination was quantified through a canonical analysis that extracted the most discriminant parameters. The variance analysis of each climatic parameter evidenced two breeds remarkable by their tolerance. The first one is the Timahdite, mainly settled in areas over 1100 m, which can tolerate the greatest variations in annual rainfall and pluviothermic coefficient. In spite of this feature, this breed is endangered owing to the decreasing quality of pastures. The second one is the D'man which apparently can support high variations in extreme temperatures. In fact, this breed is not well adapted to pastures and requires a special microclimate offered by oases. The information reported in this study will be the basis for the establishment of characterization and selection strategies for Moroccan sheep.

  11. Location of protons in N-H···N hydrogen-bonded systems: a theoretical study on intramolecular pyridine-dihydropyridine and pyridine-pyridinium pairs.

    PubMed

    Mori, Yukie; Takano, Keiko

    2012-08-21

    Two-dimensional potential energy surfaces (PESs) were calculated for the degenerate intramolecular proton transfer (PT) in two N-H···N hydrogen-bonded systems, (Z)-2-(2-pyridylmethylidene)-1,2-dihydropyridine (1) and monoprotonated di(2-pyridyl) ether (2), at the MP2/cc-pVDZ level of theory. The calculated PES had two minima in both cases. The energy barrier in 1 was higher than the zero-point energy (ZPE) level, while that in 2 was close to the ZPE. Vibrational wavefunctions were obtained by solving time-independent Schrödinger equations with the calculated PESs. The maximum points of the probability density were shifted from the energy minima towards the region where the covalent N-H bond was elongated and the N···N distance shortened. The effects of a polar solvent on the PES were investigated with the continuum or cluster models in such a way that the solute-solvent electrostatic interactions could be taken into account under non-equilibrated conditions. A solvated contact ion-pair was modelled by a cluster consisting of one cation 2, one chloride ion and 26 molecules of acetonitrile. The calculation with this model suggested that the bridging proton is localised in the deeper well due to the significant asymmetry of the PES and the high potential barrier.

  12. Calculation of dispersion curves and amplitude-depth distributions of Love channel waves in horizontally-layered media. [In seam; various boundary conditions

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

    Rader, D.; Dresen, L.; Ruter, H.

    We present dispersion curves, and amplitude-depth distributions of the fundamental and first higher mode of Love seam waves for two characteristic seam models. The first model consists of four layers, representing a coal seam underlain by a root clay of variable thickness. The second model consists of five layers, representing coal seams containing a dirt band with variable position and thickness. The simple three-layer model is used for reference. It is shown that at higher frequencies, depending on the thickness of the root clay and the dirt band, the coal layers alone act as a wave guide, whereas at lowmore » frequencies all layers act together as a channel. Depending on the thickness, and position of the dirt band and the root clay, in the dispersion curves of the group velocity, secondary minima grow in addition to the absolute minima. Furthermore, the dispersion curves of the group velocity of the two modes can overlap. In all these cases, wave groups in addition to the Airy phase of the fundamental mode (propagating with minimum group velocity) occur on the seismograms recorded in in-seam seismic surveys, thus impeding their interpretation. Hence, we suggest the estimation of the dispersion characteristics of Love seam waves in coal seams under investigation preceding actual field surveys. All numerical calculations were performed using a fast and stable phase recursion algorithm.« less

  13. Intraseasonal to interannual variability of Kelvin wave momentum fluxes as derived from high-resolution radiosonde data

    DOE PAGES

    Sjoberg, Jeremiah P.; Birner, Thomas; Johnson, Richard H.

    2017-07-26

    Observational estimates of Kelvin wave momentum fluxes in the tropical lower stratosphere remain challenging. Here we extend a method based on linear wave theory to estimate daily time series of these momentum fluxes from high-resolution radiosonde data. Daily time series are produced for sounding sites operated by the US Department of Energy (DOE) and from the recent Dynamics of the Madden–Julian Oscillation (DYNAMO) field campaign. Our momentum flux estimates are found to be robust to different data sources and processing and in quantitative agreement with estimates from prior studies. Testing the sensitivity to vertical resolution, our estimated momentum fluxes aremore » found to be most sensitive to vertical resolution greater than 1 km, largely due to overestimation of the vertical wavelength. Climatological analysis is performed over a selected 11-year span of data from DOE Atmospheric Radiation Measurement (ARM) radiosonde sites. Analyses of this 11-year span of data reveal the expected seasonal cycle of momentum flux maxima in boreal winter and minima in boreal summer, and variability associated with the quasi-biennial oscillation of maxima during easterly phase and minima during westerly phase. Comparison between periods with active convection that is either strongly or weakly associated with the Madden–Julian Oscillation (MJO) suggests that the MJO provides a nontrivial increase in the lowermost stratospheric momentum fluxes.« less

  14. 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.

  15. An analysis of interplanetary space radiation exposure for various solar cycles

    NASA Technical Reports Server (NTRS)

    Badhwar, G. D.; Cucinotta, F. A.; O'Neill, P. M.; Wilson, J. W. (Principal Investigator)

    1994-01-01

    The radiation dose received by crew members in interplanetary space is influenced by the stage of the solar cycle. Using the recently developed models of the galactic cosmic radiation (GCR) environment and the energy-dependent radiation transport code, we have calculated the dose at 0 and 5 cm water depth; using a computerized anatomical man (CAM) model, we have calculated the skin, eye and blood-forming organ (BFO) doses as a function of aluminum shielding for various solar minima and maxima between 1954 and 1989. These results show that the equivalent dose is within about 15% of the mean for the various solar minima (maxima). The maximum variation between solar minimum and maximum equivalent dose is about a factor of three. We have extended these calculations for the 1976-1977 solar minimum to five practical shielding geometries: Apollo Command Module, the least and most heavily shielded locations in the U.S. space shuttle mid-deck, center of the proposed Space Station Freedom cluster and sleeping compartment of the Skylab. These calculations, using the quality factor of ICRP 60, show that the average CAM BFO equivalent dose is 0.46 Sv/year. Based on an approach that takes fragmentation into account, we estimate a calculation uncertainty of 15% if the uncertainty in the quality factor is neglected.

  16. Improved Gravitation Field Algorithm and Its Application in Hierarchical Clustering

    PubMed Central

    Zheng, Ming; Sun, Ying; Liu, Gui-xia; Zhou, You; Zhou, Chun-guang

    2012-01-01

    Background Gravitation field algorithm (GFA) is a new optimization algorithm which is based on an imitation of natural phenomena. GFA can do well both for searching global minimum and multi-minima in computational biology. But GFA needs to be improved for increasing efficiency, and modified for applying to some discrete data problems in system biology. Method An improved GFA called IGFA was proposed in this paper. Two parts were improved in IGFA. The first one is the rule of random division, which is a reasonable strategy and makes running time shorter. The other one is rotation factor, which can improve the accuracy of IGFA. And to apply IGFA to the hierarchical clustering, the initial part and the movement operator were modified. Results Two kinds of experiments were used to test IGFA. And IGFA was applied to hierarchical clustering. The global minimum experiment was used with IGFA, GFA, GA (genetic algorithm) and SA (simulated annealing). Multi-minima experiment was used with IGFA and GFA. The two experiments results were compared with each other and proved the efficiency of IGFA. IGFA is better than GFA both in accuracy and running time. For the hierarchical clustering, IGFA is used to optimize the smallest distance of genes pairs, and the results were compared with GA and SA, singular-linkage clustering, UPGMA. The efficiency of IGFA is proved. PMID:23173043

  17. 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.

  18. Electron Density and Two-Channel Neutron Emission Measurements in Steady-State Spherical Inertial-Electrostatically Confined Plasmas, with Review of the 1-D Kinetic Model

    NASA Technical Reports Server (NTRS)

    Dobson, Chris C.; Hrbud, Ivana

    2004-01-01

    Electron density measurements have been made in steady-state plasmas in a spherical inertial electrostatic confinement (IEC) discharge using microwave interferometry. Plasma cores interior to two cathodes, having diameters of 15 and 23 cm, respectively, were probed over a transverse range of 10 cm with a spatial resolution of about 1.4 cm for buffer gas pressures from 0.2 to 6 Pa in argon and deuterium. The transverse profiles are generally flat, in some cases with eccentric symmetric minima, and give mean densities of from approx. = 0.4 to 7x 10(exp 10)/cu cm, the density generally increasing with the neutral gas pressure. Numerical solutions of the 1-D Poisson equation for EC plasmas are reviewed and energy distribution functions are identified which give flat transverse profiles. These functions are used with the plasma approximation to obtain solutions which also give densities consistent with the measurements, and a double potential well solution is obtained which has minima qualitatively similar to those observed. Explicit consideration is given to the compatibility of the solutions interior and exterior to the cathode, and to grid transparency. Deuterium fusion neutron emission rates were also measured and found to be isotropic, to within the measurement error, over two simultaneous directions. Anisotropy was observed in residual emissions during operation with non-fusing hydrogen-1. The deuterium rates are consistent with predictions from the model.

  19. Successive phase transitions and kink solutions in Φ⁸, Φ¹⁰, and Φ¹² field theories

    DOE PAGES

    Khare, Avinash; Christov, Ivan C.; Saxena, Avadh

    2014-08-27

    We obtain exact solutions for kinks in Φ⁸, Φ¹⁰, and Φ¹² field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically-decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order Φ⁴ and Φ⁶ theories. Additionally, we construct distinct kinks withmore » equal energies in all three field theories considered, and we show the co-existence of up to three distinct kinks (for a Φ¹² potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the Φ¹⁰ field theory, which is a quasi-exactly solvable (QES) model akin to Φ⁶, we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.« less

  20. Coherent diffractive photoproduction of ρ 0 mesons on gold nuclei at 200 GeV/nucleon-pair at the Relativistic Heavy Ion Collider

    DOE PAGES

    Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; ...

    2017-11-13

    The STAR Collaboration reports on the photoproduction of π + π - pairs in gold-gold collisions at a center-of-mass energy of 200 GeV/nucleon-pair. These pion pairs are produced when a nearly real photon emitted by one ion scatters from the other ion. In this work, we fit the π + π - invariant-mass spectrum with a combination of ρ 0 and ω resonances and a direct π + π - continuum. This is the first observation of the ω in ultraperipheral collisions, and the first measurement of ρ - ω interference at energies where photoproduction is dominated by Pomeron exchange.more » The ω amplitude is consistent with the measured γp → ωp cross section, a classical Glauber calculation, and the ω → π + π - branching ratio. The ω phase angle is similar to that observed at much lower energies, showing that the ρ - ω phase difference does not depend significantly on photon energy. The ρ 0 differential cross section dσ/dt exhibits a clear diffraction pattern, compatible with scattering from a gold nucleus, with two minima visible. In conclusion, the positions of the diffractive minima agree better with the predictions of a quantum Glauber calculation that does not include nuclear shadowing than with a calculation that does include shadowing.« less