Competition between quasi-planar and cage-like structures in the B29- cluster: photoelectron spectroscopy and ab initio calculations.

PubMed

Li, Hai-Ru; Jian, Tian; Li, Wei-Li; Miao, Chang-Qing; Wang, Ying-Jin; Chen, Qiang; Luo, Xue-Mei; Wang, Kang; Zhai, Hua-Jin; Li, Si-Dian; Wang, Lai-Sheng

2016-10-26

Size-selected boron clusters have been found to be predominantly planar or quasi-planar (2D) in the small size regime with the appearance of three-dimensional (3D) borospherene cages of larger sizes. A seashell-like B 28 - cluster was previously shown to be the smallest borospherene, which competes with a quasi-planar isomer for the global minimum. Here we report a study on the structures and bonding of the B 29 - and B 29 clusters using photoelectron spectroscopy (PES) and first-principles calculations and demonstrate the continued competition between the 2D and borospherene structures. The PES spectrum of B 29 - displays a complex pattern with evidence of low-lying isomers. Global-minimum searches and extensive theoretical calculations revealed a complicated potential energy surface for B 29 - with five low-lying isomers, among which the lowest three were shown to contribute to the experimental spectrum. A 3D seashell-like C s (2, 1 A') isomer, featuring two heptagons on the waist and one octagon at the bottom, is the global minimum for B 29 - , followed by a 2D C 1 (3, 1 A) isomer with a hexagonal hole and a stingray-shaped 2D C s (1, 1 A') isomer with a pentagonal hole. However, by taking into account the entropic effects, the stingray-shaped isomer 1 was shown to be the lowest in energy at room temperature and was found to dominate the PES spectrum. Isomers 2 and 3, which have lower electron binding energies, were also found to be present in the experiment. Chemical bonding analyses showed that isomer 1 is an all-boron analogue of benzo[ghi]fluoranthene (C 18 H 10 ), whereas the borospherene isomer 2 possesses 18π electrons, conforming to the 2(N + 1) 2 electron counting rule for spherical aromaticity. For the B 29 neutral cluster, the seashell-like borospherene isomer is the global minimum, significantly lower in energy than the stingray-shaped quasi-planar structure.

From molecule to solid: The prediction of organic crystal structures

NASA Astrophysics Data System (ADS)

Dzyabchenko, A. V.

2008-10-01

A method for predicting the structure of a molecular crystal based on the systematic search for a global potential energy minimum is considered. The method takes into account unequal occurrences of the structural classes of organic crystals and symmetry of the multidimensional configuration space. The programs of global minimization PMC, comparison of crystal structures CRYCOM, and approximation to the distributions of the electrostatic potentials of molecules FitMEP are presented as tools for numerically solving the problem. Examples of predicted structures substantiated experimentally and the experience of author’s participation in international tests of crystal structure prediction organized by the Cambridge Crystallographic Data Center (Cambridge, UK) are considered.

An improved stochastic fractal search algorithm for 3D protein structure prediction.

PubMed

Zhou, Changjun; Sun, Chuan; Wang, Bin; Wang, Xiaojun

2018-05-03

Protein structure prediction (PSP) is a significant area for biological information research, disease treatment, and drug development and so on. In this paper, three-dimensional structures of proteins are predicted based on the known amino acid sequences, and the structure prediction problem is transformed into a typical NP problem by an AB off-lattice model. This work applies a novel improved Stochastic Fractal Search algorithm (ISFS) to solve the problem. The Stochastic Fractal Search algorithm (SFS) is an effective evolutionary algorithm that performs well in exploring the search space but falls into local minimums sometimes. In order to avoid the weakness, Lvy flight and internal feedback information are introduced in ISFS. In the experimental process, simulations are conducted by ISFS algorithm on Fibonacci sequences and real peptide sequences. Experimental results prove that the ISFS performs more efficiently and robust in terms of finding the global minimum and avoiding getting stuck in local minimums.

Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n

PubMed

Hernández-Rojas, J; Bretón, J; Gomez Llorente, J M; Wales, D J

2004-12-22

Basin-hopping global optimization is used to find likely candidates for the lowest minima on the potential energy surface of (C(60))(n)X (X=Li(+),Na(+),K(+),Cl(-)) and (C(60))(n)YCl (Y=Li,Na,K) clusters with n

Triple-decker sandwiches and related compounds of the first-row transition metals containing cyclopentadienyl and benzene rings.

PubMed

Liu, Haibo; Li, Qian-shu; Xie, Yaoming; King, R Bruce; Schaefer, Henry F

2010-08-12

The triple-decker sandwich compound trans-Cp(2)V(2)(eta(6):eta(6)-mu-C(6)H(6)) has been synthesized, as well as "slipped" sandwich compounds of the type trans-Cp(2)Co(2)(eta(4):eta(4)-mu-arene) and the cis-Cp(2)Fe(2)(eta(4):eta(4)-mu-C(6)R(6)) derivatives with an Fe-Fe bond (Cp = eta(5)-cyclopentadienyl). Theoretical studies show that the symmetrical triple-decker sandwich structures trans-Cp(2)M(2)(eta(6):eta(6)-mu-C(6)H(6)) are the global minima for M = Ti, V, and Mn but lie approximately 10 kcal/mol above the global minimum for M = Cr. The nonbonding M...M distances and spin states in these triple decker sandwich compounds can be related to the occupancies of the frontier bonding molecular orbitals. The global minimum for the chromium derivative is a singlet spin state cis-Cp(2)Cr(2)(eta(4):eta(4)-mu-C(6)H(6)) structure with a very short CrCr distance of 2.06 A, suggesting a formal quadruple bond. A triplet state cis-Cp(2)Cr(2)(eta(4):eta(4)-mu-C(6)H(6)) structure with a predicted Cr[triple bond]Cr distance of 2.26 A lies only approximately 3 kcal/mol above this global minimum. For the later transition metals the global minima are predicted to be cis-Cp(2)M(2)(eta(6):eta(6)-mu-C(6)H(6)) structures with a metal-metal bond, rather than triple decker sandwiches. These include singlet cis-Cp(2)Fe(2)(eta(4):eta(4)-mu-C(6)H(6)) with a predicted Fe=Fe double bond distance of 2.43 A, singlet cis-Cp(2)Co(2)(eta(3):eta(3)-mu-C(6)H(6)) with a predicted Co-Co single bond distance of 2.59 A, and triplet cis-Cp(2)Ni(2)(eta(3):eta(3)-mu-C(6)H(6)) with a predicted Ni-Ni distance of 2.71 A.

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

Electronic structure and reactivity of cobalt oxide dimers and their hexacarbonyl complexes: a density functional study.

PubMed

Uzunova, Ellie L; Mikosch, Hans

2012-03-29

The dimers of cobalt oxide (CoO)(2) with cyclic and open bent structure are studied with the B1LYP density functional; the ordering of states is validated by the CCSD(T) method. The D(2h)-symmetry rhombic dioxide Co(2)O(2) with antiferromagnetically ordered electrons on cobalt centers is the global minimum. The cyclic peroxide Co(2)(O(2)) with side-on-bonded dioxygen in (7)B(2) ground state is separated from the global minimum by an energy gap of 3.15 eV. The dioxide is highly reactive as indicated by the high value of proton affinity and chemical reactivity indices. The four-member ring structures are more stable than those with three-member ring or chain configuration. The thermodynamic stability toward dissociation to CoO increases upon carbonylation, whereas proton affinity and reactivity with release of molecular oxygen also increase. The global minimum of Co(2)O(2)(CO)(6) corresponds to a triplet state (3)A" with oxygen atoms shifted above the molecular plane of the rhombic dioxide Co(2)O(2). The SOMO-LUMO gap in the ground-state carbonylated dioxide is wider, compared to the same gap in the bare dicobalt dioxide. The peroxo-isomer Co(2)(O(2))(CO)(6) retains the planar Co(2)(O(2)) ring and is only stable in a high-spin state (7)A". The carbonylated clusters have increased reactivity in both redox and nucleophilic reactions, as a result of the increased electron density in the Co(2)O(2)-ring area.

Experimental and theoretical investigation of three-dimensional nitrogen-doped aluminum clusters AI 8N - and AI 8N

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

Wang, Leiming; Huang, Wei; Wang, Lai S.

The structure and electronic properties of the Al 8N - and Al 8N clusters were investigated by combined photoelectron spectroscopy and ab initio studies. Congested photoelectron spectra were observed and experimental evidence was obtained for the presence of multiple isomers for Al 8N - Global minimum searches revealed several structures for Al 8N - with close energies. The calculated vertical detachment energies of the two lowest-lying isomers, which are of C 2v and C s symmetry, respectively, were shown to agree well with the experimental data. Unlike the three-dimensional structures of Al 6N - and Al 7N -, in whichmore » the dopant N atom has a high coordination number of 6,the dopant N atom in the two low-lying isomers of Al 8N - has a lower coordination number of 4 and 5, respectively. The competition between the Al–Al and Al–N interactions are shown to determine the global minimum structures of the doped aluminum clusters and results in the structural diversity for both Al 8N - and Al8N. © 2009 American Institute of Physics« less

π-Stacking, C-H/π, and halogen bonding interactions in bromobenzene and mixed bromobenzene-benzene clusters.

PubMed

Reid, Scott A; Nyambo, Silver; Muzangwa, Lloyd; Uhler, Brandon

2013-12-19

Noncovalent interactions play an important role in many chemical and biochemical processes. Building upon our recent study of the homoclusters of chlorobenzene, where π-π stacking and CH/π interactions were identified as the most important binding motifs, in this work we present a study of bromobenzene (PhBr) and mixed bromobenzene-benzene clusters. Electronic spectra in the region of the PhBr monomer S0-S1 (ππ*) transition were obtained using resonant two-photon ionization (R2PI) methods combined with time-of-flight mass analysis. As previously found for related systems, the PhBr cluster spectra show a broad feature whose center is red-shifted from the monomer absorption, and electronic structure calculations indicate the presence of multiple isomers and Franck-Condon activity in low-frequency intermolecular modes. Calculations at the M06-2X/aug-cc-pVDZ level find in total eight minimum energy structures for the PhBr dimer: four π-stacked structures differing in the relative orientation of the Br atoms (denoted D1-D4), one T-shaped structure (D5), and three halogen bonded structures (D6-D8). The calculated binding energies of these complexes, corrected for basis set superposition error (BSSE) and zero-point energy (ZPE), are in the range of -6 to -24 kJ/mol. Time-dependent density functional theory (TDDFT) calculations predict that these isomers absorb over a range that is roughly consistent with the breadth of the experimental spectrum. To examine the influence of dipole-dipole interaction, R2PI spectra were also obtained for the mixed PhBr···benzene dimer, where the spectral congestion is reduced and clear vibrational structure is observed. This structure is well-simulated by Franck-Condon calculations that incorporate the lowest frequency intermolecular modes. Calculations find four minimum energy structures for the mixed dimer and predict that the binding energy of the global minimum is reduced by ~30% relative to the global minimum PhBr dimer structure.

Stacking fault effects in Mg-doped GaN

NASA Astrophysics Data System (ADS)

Schmidt, T. M.; Miwa, R. H.; Orellana, W.; Chacham, H.

2002-01-01

First-principles total energy calculations are performed to investigate the interaction of a stacking fault with a p-type impurity in both zinc-blende and wurtzite GaN. For both structures we find that, in the presence of a stacking fault, the impurity level is a more localized state in the band gap. In zinc-blende GaN, the minimum energy position of the substitutional Mg atom is at the plane of the stacking fault. In contrast, in wurtzite GaN the substitutional Mg atom at the plane of the stacking fault is a local minimum and the global minimum is the substitutional Mg far from the fault. This behavior can be understood as a packing effect which induces a distinct strain relief process, since the local structure of the stacking fault in zinc-blende GaN is similar to fault-free wurtzite GaN and vice-versa.

Neural-network-enhanced evolutionary algorithm applied to supported metal nanoparticles

NASA Astrophysics Data System (ADS)

Kolsbjerg, E. L.; Peterson, A. A.; Hammer, B.

2018-05-01

We show that approximate structural relaxation with a neural network enables orders of magnitude faster global optimization with an evolutionary algorithm in a density functional theory framework. The increased speed facilitates reliable identification of global minimum energy structures, as exemplified by our finding of a hollow Pt13 nanoparticle on an MgO support. We highlight the importance of knowing the correct structure when studying the catalytic reactivity of the different particle shapes. The computational speedup further enables screening of hundreds of different pathways in the search for optimum kinetic transitions between low-energy conformers and hence pushes the limits of the insight into thermal ensembles that can be obtained from theory.

Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.

PubMed

Aslan, Mikail; Davis, Jack B A; Johnston, Roy L

2016-03-07

The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary nanoalloys are discussed. A detailed analysis of Pd-Co structural motifs and segregation effects is also presented. The maximal mixing energy corresponds to Pd atom compositions for which the number of mixed Pd-Co bonds is maximised. Global minimum clusters are distinguished from transition states by vibrational frequency analysis. HOMO-LUMO gap, electric dipole moment and vibrational frequency analyses are made to enable correlation with future experiments.

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters

NASA Astrophysics Data System (ADS)

Hey, John C.; Doyle, Emily J.; Chen, Yuting; Johnston, Roy L.

2018-03-01

We present putative global minima for the micro-hydrated sulfite SO32-(H2O)N and chlorate ClO32(H2O)N systems in the range 3≤N≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤N≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems. This article is part of the theme issue `Modern theoretical chemistry'.

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters.

PubMed

Hey, John C; Doyle, Emily J; Chen, Yuting; Johnston, Roy L

2018-03-13

We present putative global minima for the micro-hydrated sulfite SO 3 2- (H 2 O) N and chlorate ClO 3 - (H 2 O) N systems in the range 3≤ N ≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤ N ≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Authors.

Global optimization algorithms to compute thermodynamic equilibria in large complex systems with performance considerations

DOE PAGES

Piro, M. H. A.; Simunovic, S.

2016-03-17

Several global optimization methods are reviewed that attempt to ensure that the integral Gibbs energy of a closed isothermal isobaric system is a global minimum to satisfy the necessary and sufficient conditions for thermodynamic equilibrium. In particular, the integral Gibbs energy function of a multicomponent system containing non-ideal phases may be highly non-linear and non-convex, which makes finding a global minimum a challenge. Consequently, a poor numerical approach may lead one to the false belief of equilibrium. Furthermore, confirming that one reaches a global minimum and that this is achieved with satisfactory computational performance becomes increasingly more challenging in systemsmore » containing many chemical elements and a correspondingly large number of species and phases. Several numerical methods that have been used for this specific purpose are reviewed with a benchmark study of three of the more promising methods using five case studies of varying complexity. A modification of the conventional Branch and Bound method is presented that is well suited to a wide array of thermodynamic applications, including complex phases with many constituents and sublattices, and ionic phases that must adhere to charge neutrality constraints. Also, a novel method is presented that efficiently solves the system of linear equations that exploits the unique structure of the Hessian matrix, which reduces the calculation from a O(N 3) operation to a O(N) operation. As a result, this combined approach demonstrates efficiency, reliability and capabilities that are favorable for integration of thermodynamic computations into multi-physics codes with inherent performance considerations.« less

Global optimization algorithms to compute thermodynamic equilibria in large complex systems with performance considerations

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

Piro, M. H. A.; Simunovic, S.

Several global optimization methods are reviewed that attempt to ensure that the integral Gibbs energy of a closed isothermal isobaric system is a global minimum to satisfy the necessary and sufficient conditions for thermodynamic equilibrium. In particular, the integral Gibbs energy function of a multicomponent system containing non-ideal phases may be highly non-linear and non-convex, which makes finding a global minimum a challenge. Consequently, a poor numerical approach may lead one to the false belief of equilibrium. Furthermore, confirming that one reaches a global minimum and that this is achieved with satisfactory computational performance becomes increasingly more challenging in systemsmore » containing many chemical elements and a correspondingly large number of species and phases. Several numerical methods that have been used for this specific purpose are reviewed with a benchmark study of three of the more promising methods using five case studies of varying complexity. A modification of the conventional Branch and Bound method is presented that is well suited to a wide array of thermodynamic applications, including complex phases with many constituents and sublattices, and ionic phases that must adhere to charge neutrality constraints. Also, a novel method is presented that efficiently solves the system of linear equations that exploits the unique structure of the Hessian matrix, which reduces the calculation from a O(N 3) operation to a O(N) operation. As a result, this combined approach demonstrates efficiency, reliability and capabilities that are favorable for integration of thermodynamic computations into multi-physics codes with inherent performance considerations.« less

A hybrid optimization algorithm to explore atomic configurations of TiO 2 nanoparticles

DOE PAGES

Inclan, Eric J.; Geohegan, David B.; Yoon, Mina

2017-10-17

Here in this paper we present a hybrid algorithm comprised of differential evolution, coupled with the Broyden–Fletcher–Goldfarb–Shanno quasi-Newton optimization algorithm, for the purpose of identifying a broad range of (meta)stable Ti nO 2n nanoparticles, as an example system, described by Buckingham interatomic potential. The potential and its gradient are modified to be piece-wise continuous to enable use of these continuous-domain, unconstrained algorithms, thereby improving compatibility. To measure computational effectiveness a regression on known structures is used. This approach defines effectiveness as the ability of an algorithm to produce a set of structures whose energy distribution follows the regression as themore » number of Ti nO 2n increases such that the shape of the distribution is consistent with the algorithm’s stated goals. Our calculation demonstrates that the hybrid algorithm finds global minimum configurations more effectively than the differential evolution algorithms, widely employed in the field of materials science. Specifically, the hybrid algorithm is shown to reproduce the global minimum energy structures reported in the literature up to n = 5, and retains good agreement with the regression up to n = 25. For 25 < n < 100, where literature structures are unavailable, the hybrid effectively obtains structures that are in lower energies per TiO 2 unit as the system size increases.« less

Wang-Landau density of states based study of the folding-unfolding transition in the mini-protein Trp-cage (TC5b)

NASA Astrophysics Data System (ADS)

Singh, Priya; Sarkar, Subir K.; Bandyopadhyay, Pradipta

2014-07-01

We present the results of a high-statistics equilibrium study of the folding/unfolding transition for the 20-residue mini-protein Trp-cage (TC5b) in water. The ECEPP/3 force field is used and the interaction with water is treated by a solvent-accessible surface area method. A Wang-Landau type simulation is used to calculate the density of states and the conditional probabilities for the various values of the radius of gyration and the number of native contacts at fixed values of energy—along with a systematic check on their convergence. All thermodynamic quantities of interest are calculated from this information. The folding-unfolding transition corresponds to a peak in the temperature dependence of the computed specific heat. This is corroborated further by the structural signatures of folding in the distributions for radius of gyration and the number of native contacts as a function of temperature. The potentials of mean force are also calculated for these variables, both separately and jointly. A local free energy minimum, in addition to the global minimum, is found in a temperature range substantially below the folding temperature. The free energy at this second minimum is approximately 5 kBT higher than the value at the global minimum.

Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways.

PubMed

Templeton, Clark; Chen, Szu-Hua; Fathizadeh, Arman; Elber, Ron

2017-10-21

The calculation of minimum energy or minimum free energy paths is an important step in the quantitative and qualitative studies of chemical and physical processes. The computations of these coordinates present a significant challenge and have attracted considerable theoretical and computational interest. Here we present a new local-global approach to study reaction coordinates, based on a gradual optimization of an action. Like other global algorithms, it provides a path between known reactants and products, but it uses a local algorithm to extend the current path in small steps. The local-global approach does not require an initial guess to the path, a major challenge for global pathway finders. Finally, it provides an exact answer (the steepest descent path) at the end of the calculations. Numerical examples are provided for the Mueller potential and for a conformational transition in a solvated ring system.

Classification of epilepsy types through global network analysis of scalp electroencephalograms

NASA Astrophysics Data System (ADS)

Lee, Uncheol; Kim, Seunghwan; Jung, Ki-Young

2006-04-01

Epilepsy is a dynamic disease in which self-organization and emergent structures occur dynamically at multiple levels of neuronal integration. Therefore, the transient relationship within multichannel electroencephalograms (EEGs) is crucial for understanding epileptic processes. In this paper, we show that the global relationship within multichannel EEGs provides us with more useful information in classifying two different epilepsy types than pairwise relationships such as cross correlation. To demonstrate this, we determine the global network structure within channels of the scalp EEG based on the minimum spanning tree method. The topological dissimilarity of the network structures from different types of temporal lobe epilepsy is described in the form of the divergence rate and is computed for 11 patients with left (LTLE) and right temporal lobe epilepsy (RTLE). We find that patients with LTLE and RTLE exhibit different large scale network structures, which emerge at the epoch immediately before the seizure onset, not in the preceding epochs. Our results suggest that patients with the two different epilepsy types display distinct large scale dynamical networks with characteristic epileptic network structures.

Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

PubMed

Pathak, Arup Kumar; Mukherjee, Tulsi; Maity, Dilip Kumar

2010-01-18

The vibrational (IR and Raman) and photoelectron spectral properties of hydrated iodine-dimer radical-anion clusters, I(2)(*-) x n H(2)O (n=1-10), are presented. Several initial guess structures are considered for each size of cluster to locate the global minimum-energy structure by applying a Monte Carlo simulated annealing procedure including spin-orbit interaction. In the Raman spectrum, hydration reduces the intensity of the I-I stretching band but enhances the intensity of the O-H stretching band of water. Raman spectra of more highly hydrated clusters appear to be simpler than the corresponding IR spectra. Vibrational bands due to simultaneous stretching vibrations of O-H bonds in a cyclic water network are observed for I(2)(*-) x n H(2)O clusters with n > or = 3. The vertical detachment energy (VDE) profile shows stepwise saturation that indicates closing of the geometrical shell in the hydrated clusters on addition of every four water molecules. The calculated VDE of finite-size small hydrated clusters is extrapolated to evaluate the bulk VDE value of I(2)(*-) in aqueous solution as 7.6 eV at the CCSD(T) level of theory. Structure and spectroscopic properties of these hydrated clusters are compared with those of hydrated clusters of Cl(2)(*-) and Br(2)(*-).

Are water markets globally applicable?

NASA Astrophysics Data System (ADS)

Endo, Takahiro; Kakinuma, Kaoru; Yoshikawa, Sayaka; Kanae, Shinjiro

2018-03-01

Water scarcity is a global concern that necessitates a global perspective, but it is also the product of multiple regional issues that require regional solutions. Water markets constitute a regionally applicable non-structural measure to counter water scarcity that has received the attention of academics and policy-makers, but there is no global view on their applicability. We present the global distribution of potential nations and states where water markets could be instituted in a legal sense, by investigating 296 water laws internationally, with special reference to a minimum set of key rules: legalization of water reallocation, the separation of water rights and landownership, and the modification of the cancellation rule for non-use. We also suggest two additional globally distributed prerequisites and policy implications: the predictability of the available water before irrigation periods and public control of groundwater pumping throughout its jurisdiction.

Benefits of High Strength Microalloyed Rebar

NASA Astrophysics Data System (ADS)

Wright, Michael

The amount of reinforcing bar (or "rebar") currently produced globally is estimated at over 400 million tons per year. With global infra-structure demands increasing, this production level is forecasted for continued expansion. Product requirements along with production levels are ever increasing, but as an industry there is minimal to no effort being put forth to produce a better product. Rather, rebar is being commoditized to a point where price is the only real consideration taken into account when purchasing rebar for major projects. This "pricing only" mentality results in a product that barely meets minimum standards.

Multi-Sensor Optimal Data Fusion Based on the Adaptive Fading Unscented Kalman Filter

PubMed Central

Gao, Bingbing; Hu, Gaoge; Gao, Shesheng; Gu, Chengfan

2018-01-01

This paper presents a new optimal data fusion methodology based on the adaptive fading unscented Kalman filter for multi-sensor nonlinear stochastic systems. This methodology has a two-level fusion structure: at the bottom level, an adaptive fading unscented Kalman filter based on the Mahalanobis distance is developed and serves as local filters to improve the adaptability and robustness of local state estimations against process-modeling error; at the top level, an unscented transformation-based multi-sensor optimal data fusion for the case of N local filters is established according to the principle of linear minimum variance to calculate globally optimal state estimation by fusion of local estimations. The proposed methodology effectively refrains from the influence of process-modeling error on the fusion solution, leading to improved adaptability and robustness of data fusion for multi-sensor nonlinear stochastic systems. It also achieves globally optimal fusion results based on the principle of linear minimum variance. Simulation and experimental results demonstrate the efficacy of the proposed methodology for INS/GNSS/CNS (inertial navigation system/global navigation satellite system/celestial navigation system) integrated navigation. PMID:29415509

Multi-Sensor Optimal Data Fusion Based on the Adaptive Fading Unscented Kalman Filter.

PubMed

Gao, Bingbing; Hu, Gaoge; Gao, Shesheng; Zhong, Yongmin; Gu, Chengfan

2018-02-06

This paper presents a new optimal data fusion methodology based on the adaptive fading unscented Kalman filter for multi-sensor nonlinear stochastic systems. This methodology has a two-level fusion structure: at the bottom level, an adaptive fading unscented Kalman filter based on the Mahalanobis distance is developed and serves as local filters to improve the adaptability and robustness of local state estimations against process-modeling error; at the top level, an unscented transformation-based multi-sensor optimal data fusion for the case of N local filters is established according to the principle of linear minimum variance to calculate globally optimal state estimation by fusion of local estimations. The proposed methodology effectively refrains from the influence of process-modeling error on the fusion solution, leading to improved adaptability and robustness of data fusion for multi-sensor nonlinear stochastic systems. It also achieves globally optimal fusion results based on the principle of linear minimum variance. Simulation and experimental results demonstrate the efficacy of the proposed methodology for INS/GNSS/CNS (inertial navigation system/global navigation satellite system/celestial navigation system) integrated navigation.

Unusual structures of MgF5- superhalogen anion

NASA Astrophysics Data System (ADS)

Anusiewicz, Iwona; Skurski, Piotr

2007-05-01

The vertical electron detachment energies (VDE) of three MgF5- anions were calculated at the outer valence Green function level with the 6-311 + G(3df) basis sets. This species was found to form unusual geometrical structures each of which corresponds to an anionic state exhibiting superhalogen nature. The global minimum structure was described as a system in which two central magnesium atoms are linked via symmetrical triangle formed by three fluorine atoms. Extremely large electron binding energies of these anions (exceeding 8.5 eV in all cases) were predicted and discussed.

Cyclic Evolution of Coronal Fields from a Coupled Dynamo Potential-Field Source-Surface Model.

PubMed

Dikpati, Mausumi; Suresh, Akshaya; Burkepile, Joan

The structure of the Sun's corona varies with the solar-cycle phase, from a near spherical symmetry at solar maximum to an axial dipole at solar minimum. It is widely accepted that the large-scale coronal structure is governed by magnetic fields that are most likely generated by dynamo action in the solar interior. In order to understand the variation in coronal structure, we couple a potential-field source-surface model with a cyclic dynamo model. In this coupled model, the magnetic field inside the convection zone is governed by the dynamo equation; these dynamo-generated fields are extended from the photosphere to the corona using a potential-field source-surface model. Assuming axisymmetry, we take linear combinations of associated Legendre polynomials that match the more complex coronal structures. Choosing images of the global corona from the Mauna Loa Solar Observatory at each Carrington rotation over half a cycle (1986 - 1991), we compute the coefficients of the associated Legendre polynomials up to degree eight and compare with observations. We show that at minimum the dipole term dominates, but it fades as the cycle progresses; higher-order multipolar terms begin to dominate. The amplitudes of these terms are not exactly the same for the two limbs, indicating that there is a longitude dependence. While both the 1986 and the 1996 minimum coronas were dipolar, the minimum in 2008 was unusual, since there was a substantial departure from a dipole. We investigate the physical cause of this departure by including a North-South asymmetry in the surface source of the magnetic fields in our flux-transport dynamo model, and find that this asymmetry could be one of the reasons for departure from the dipole in the 2008 minimum.

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.

Improvement on a simplified model for protein folding simulation.

PubMed

Zhang, Ming; Chen, Changjun; He, Yi; Xiao, Yi

2005-11-01

Improvements were made on a simplified protein model--the Ramachandran model-to achieve better computer simulation of protein folding. To check the validity of such improvements, we chose the ultrafast folding protein Engrailed Homeodomain as an example and explored several aspects of its folding. The engrailed homeodomain is a mainly alpha-helical protein of 61 residues from Drosophila melanogaster. We found that the simplified model of Engrailed Homeodomain can fold into a global minimum state with a tertiary structure in good agreement with its native structure.

Genetic Programming-based Phononic Bandgap Structure Design

DTIC Science & Technology

2011-09-01

derivative-based methods is that they require a good starting location to find the global minimum of a function. As can be seen from figure 2, there are many... FRANCHI CODE 7100 M H ORR CODE 7120 J A BUCARO CODE 7130 G J ORRIS 7140 J S PERKINS CODE 7140 S A CHIN BING CODE 7180 4555 OVERLOOK AVE SW WASHINGTON DC

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.

Towards global optimization with adaptive simulated annealing

NASA Astrophysics Data System (ADS)

Forbes, Gregory W.; Jones, Andrew E.

1991-01-01

The structure of the simulated annealing algorithm is presented and its rationale is discussed. A unifying heuristic is then introduced which serves as a guide in the design of all of the sub-components of the algorithm. Simply put this heuristic principle states that at every cycle in the algorithm the occupation density should be kept as close as possible to the equilibrium distribution. This heuristic has been used as a guide to develop novel step generation and temperature control methods intended to improve the efficiency of the simulated annealing algorithm. The resulting algorithm has been used in attempts to locate good solutions for one of the lens design problems associated with this conference viz. the " monochromatic quartet" and a sample of the results is presented. 1 Global optimization in the context oflens design Whatever the context optimization algorithms relate to problems that take the following form: Given some configuration space with coordinates r (x1 . . x) and a merit function written asffr) find the point r whereftr) takes it lowest value. That is find the global minimum. In many cases there is also a set of auxiliary constraints that must be met so the problem statement becomes: Find the global minimum of the merit function within the region defined by E. (r) 0 j 1 2 . . . p and 0 j 1 2 . . . q.

Probing the global potential energy minimum of (CH2O)2: THz absorption spectrum of (CH2O)2 in solid neon and para-hydrogen.

PubMed

Andersen, J; Voute, A; Mihrin, D; Heimdal, J; Berg, R W; Torsson, M; Wugt Larsen, R

2017-06-28

The true global potential energy minimum configuration of the formaldehyde dimer (CH 2 O) 2 , including the presence of a single or a double weak intermolecular CH⋯O hydrogen bond motif, has been a long-standing subject among both experimentalists and theoreticians as two different energy minima conformations of C s and C 2h symmetry have almost identical energies. The present work demonstrates how the class of large-amplitude hydrogen bond vibrational motion probed in the THz region provides excellent direct spectroscopic observables for these weak intermolecular CH⋯O hydrogen bond motifs. The combination of concentration dependency measurements, observed isotopic spectral shifts associated with H/D substitutions and dedicated annealing procedures, enables the unambiguous assignment of three large-amplitude infrared active hydrogen bond vibrational modes for the non-planar C s configuration of (CH 2 O) 2 embedded in cryogenic neon and enriched para-hydrogen matrices. A (semi)-empirical value for the change of vibrational zero-point energy of 5.5 ± 0.3 kJ mol -1 is proposed for the dimerization process. These THz spectroscopic observations are complemented by CCSD(T)-F12/aug-cc-pV5Z (electronic energies) and MP2/aug-cc-pVQZ (force fields) electronic structure calculations yielding a (semi)-empirical value of 13.7 ± 0.3 kJ mol -1 for the dissociation energy D 0 of this global potential energy minimum.

Probing the global potential energy minimum of (CH2O)2: THz absorption spectrum of (CH2O)2 in solid neon and para-hydrogen

NASA Astrophysics Data System (ADS)

Andersen, J.; Voute, A.; Mihrin, D.; Heimdal, J.; Berg, R. W.; Torsson, M.; Wugt Larsen, R.

2017-06-01

The true global potential energy minimum configuration of the formaldehyde dimer (CH2O)2, including the presence of a single or a double weak intermolecular CH⋯O hydrogen bond motif, has been a long-standing subject among both experimentalists and theoreticians as two different energy minima conformations of Cs and C2h symmetry have almost identical energies. The present work demonstrates how the class of large-amplitude hydrogen bond vibrational motion probed in the THz region provides excellent direct spectroscopic observables for these weak intermolecular CH⋯O hydrogen bond motifs. The combination of concentration dependency measurements, observed isotopic spectral shifts associated with H/D substitutions and dedicated annealing procedures, enables the unambiguous assignment of three large-amplitude infrared active hydrogen bond vibrational modes for the non-planar Cs configuration of (CH2O)2 embedded in cryogenic neon and enriched para-hydrogen matrices. A (semi)-empirical value for the change of vibrational zero-point energy of 5.5 ± 0.3 kJ mol-1 is proposed for the dimerization process. These THz spectroscopic observations are complemented by CCSD(T)-F12/aug-cc-pV5Z (electronic energies) and MP2/aug-cc-pVQZ (force fields) electronic structure calculations yielding a (semi)-empirical value of 13.7 ± 0.3 kJ mol-1 for the dissociation energy D0 of this global potential energy minimum.

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.

Optimization Strategies for Bruch's Membrane Opening Minimum Rim Area Calculation: Sequential versus Simultaneous Minimization.

PubMed

Enders, Philip; Adler, Werner; Schaub, Friederike; Hermann, Manuel M; Diestelhorst, Michael; Dietlein, Thomas; Cursiefen, Claus; Heindl, Ludwig M

2017-10-24

To compare a simultaneously optimized continuous minimum rim surface parameter between Bruch's membrane opening (BMO) and the internal limiting membrane to the standard sequential minimization used for calculating the BMO minimum rim area in spectral domain optical coherence tomography (SD-OCT). In this case-control, cross-sectional study, 704 eyes of 445 participants underwent SD-OCT of the optic nerve head (ONH), visual field testing, and clinical examination. Globally and clock-hour sector-wise optimized BMO-based minimum rim area was calculated independently. Outcome parameters included BMO-globally optimized minimum rim area (BMO-gMRA) and sector-wise optimized BMO-minimum rim area (BMO-MRA). BMO area was 1.89 ± 0.05 mm 2 . Mean global BMO-MRA was 0.97 ± 0.34 mm 2 , mean global BMO-gMRA was 1.01 ± 0.36 mm 2 . Both parameters correlated with r = 0.995 (P < 0.001); mean difference was 0.04 mm 2 (P < 0.001). In all sectors, parameters differed by 3.0-4.2%. In receiver operating characteristics, the calculated area under the curve (AUC) to differentiate glaucoma was 0.873 for BMO-MRA, compared to 0.866 for BMO-gMRA (P = 0.004). Among ONH sectors, the temporal inferior location showed the highest AUC. Optimization strategies to calculate BMO-based minimum rim area led to significantly different results. Imposing an additional adjacency constraint within calculation of BMO-MRA does not improve diagnostic power. Global and temporal inferior BMO-MRA performed best in differentiating glaucoma patients.

Estimating multi-period global cost efficiency and productivity change of systems with network structures

NASA Astrophysics Data System (ADS)

Tohidnia, S.; Tohidi, G.

2018-02-01

The current paper develops three different ways to measure the multi-period global cost efficiency for homogeneous networks of processes when the prices of exogenous inputs are known at all time periods. A multi-period network data envelopment analysis model is presented to measure the minimum cost of the network system based on the global production possibility set. We show that there is a relationship between the multi-period global cost efficiency of network system and its subsystems, and also its processes. The proposed model is applied to compute the global cost Malmquist productivity index for measuring the productivity changes of network system and each of its process between two time periods. This index is circular. Furthermore, we show that the productivity changes of network system can be defined as a weighted average of the process productivity changes. Finally, a numerical example will be presented to illustrate the proposed approach.

Finding the global minimum: a fuzzy end elimination implementation

NASA Technical Reports Server (NTRS)

Keller, D. A.; Shibata, M.; Marcus, E.; Ornstein, R. L.; Rein, R.

1995-01-01

The 'fuzzy end elimination theorem' (FEE) is a mathematically proven theorem that identifies rotameric states in proteins which are incompatible with the global minimum energy conformation. While implementing the FEE we noticed two different aspects that directly affected the final results at convergence. First, the identification of a single dead-ending rotameric state can trigger a 'domino effect' that initiates the identification of additional rotameric states which become dead-ending. A recursive check for dead-ending rotameric states is therefore necessary every time a dead-ending rotameric state is identified. It is shown that, if the recursive check is omitted, it is possible to miss the identification of some dead-ending rotameric states causing a premature termination of the elimination process. Second, we examined the effects of removing dead-ending rotameric states from further considerations at different moments of time. Two different methods of rotameric state removal were examined for an order dependence. In one case, each rotamer found to be incompatible with the global minimum energy conformation was removed immediately following its identification. In the other, dead-ending rotamers were marked for deletion but retained during the search, so that they influenced the evaluation of other rotameric states. When the search was completed, all marked rotamers were removed simultaneously. In addition, to expand further the usefulness of the FEE, a novel method is presented that allows for further reduction in the remaining set of conformations at the FEE convergence. In this method, called a tree-based search, each dead-ending pair of rotamers which does not lead to the direct removal of either rotameric state is used to reduce significantly the number of remaining conformations. In the future this method can also be expanded to triplet and quadruplet sets of rotameric states. We tested our implementation of the FEE by exhaustively searching ten protein segments and found that the FEE identified the global minimum every time. For each segment, the global minimum was exhaustively searched in two different environments: (i) the segments were extracted from the protein and exhaustively searched in the absence of the surrounding residues; (ii) the segments were exhaustively searched in the presence of the remaining residues fixed at crystal structure conformations. We also evaluated the performance of the method for accurately predicting side chain conformations. We examined the influence of factors such as type and accuracy of backbone template used, and the restrictions imposed by the choice of potential function, parameterization and rotamer database. Conclusions are drawn on these results and future prospects are given.

Ground and excited states of vanadium hydroxide isomers and their cations, VOH0,+ and HVO0,+

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Harrison, James F.; Hunt, Katharine L. C.

2013-03-01

Employing correlation consistent basis sets of quadruple-zeta quality and applying both multireference configuration interaction and single-reference coupled cluster methodologies, we studied the electronic and geometrical structure of the [V,O,H]0,+ species. The electronic structure of HVO0,+ is explained by considering a hydrogen atom approaching VO0,+, while VOH0,+ molecules are viewed in terms of the interaction of V+,2+ with OH-. The potential energy curves for H-VO0,+ and V0,+-OH have been constructed as functions of the distance between the interacting subunits, and the potential energy curves have also been determined as functions of the H-V-O angle. For the stationary points that we have located, we report energies, geometries, harmonic frequencies, and dipole moments. We find that the most stable bent HVO0,+ structure is lower in energy than any of the linear HVO0,+ structures. Similarly, the most stable state of bent VOH is lower in energy than the linear structures, but linear VOH+ is lower in energy than bent VOH+. The global minimum on the potential energy surface for the neutral species is the tilde{X}^3A″ state of bent HVO, although the tilde{X}^5A″ state of bent VOH is less than 5 kcal/mol higher in energy. The global minimum on the potential surface for the cation is the tilde{X}^4Σ ^- state of linear VOH+, with bent VOH+ and bent HVO+ both more than 10 kcal/mol higher in energy. For the neutral species, the bent geometries exhibit significantly higher dipole moments than the linear structures.

Local properties and global structure of McVittie spacetimes with non-flat Friedmann-Lemaître-Robertson-Walker backgrounds

NASA Astrophysics Data System (ADS)

Nolan, Brien C.

2017-11-01

McVittie spacetimes embed the vacuum Schwarzschild(-(anti) de Sitter) spacetime in an isotropic, Friedmann-Lemaître-Robertson-Walker (FLRW) background universe. The global structure of such spacetimes is well understood when the FLRW background is spatially flat. In this paper, we study the global structure of McVittie spacetimes with spatially non-flat FLRW backgrounds. We derive some basic results on the metric, curvature and matter content of these spacetimes and provide a representation of the metric that makes the study of their global properties possible. In the closed case, we find that at each instant of time, the spacetime is confined to a region bounded by a (positive) minimum and a maximum area radius, and is bounded either to the future or to the past by a scalar curvature singularity. This allowed region only exists when the background scale factor is above a certain minimum, and so is bounded away from the Big Bang singularity, as in the flat case. In the open case, the situation is different, and we focus mainly on this case. In K<0 McVittie spacetimes, radial null geodesics originate in finite affine time in the past at a boundary formed by the union of the Big Bang singularity of the FLRW background and a hypersurface (of varying causal character) which is non-singular in the sense of scalar curvature. Furthermore, in the case of eternally expanding open universes with Λ≥slant0 , we prove that black holes are ubiquitous: ingoing radial null geodesics extend in finite affine time to a hypersurface that forms the boundary of the region from which photons can escape to future null infinity. We determine the structure of the conformal diagrams that can arise in the open case. Finally, we revisit the black hole interpretation of McVittie spacetimes in the spatially flat case, and show that this interpretation holds also in the case of a vanishing cosmological constant, contrary to a previous claim of ours.

RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups

NASA Astrophysics Data System (ADS)

Avery, Patrick; Zurek, Eva

2017-04-01

A new algorithm, RANDSPG, that can be used to generate trial crystal structures with specific space groups and compositions is described. The program has been designed for systems where the atoms are independent of one another, and it is therefore primarily suited towards inorganic systems. The structures that are generated adhere to user-defined constraints such as: the lattice shape and size, stoichiometry, set of space groups to be generated, and factors that influence the minimum interatomic separations. In addition, the user can optionally specify if the most general Wyckoff position is to be occupied or constrain select atoms to specific Wyckoff positions. Extensive testing indicates that the algorithm is efficient and reliable. The library is lightweight, portable, dependency-free and is published under a license recognized by the Open Source Initiative. A web interface for the algorithm is publicly accessible at http://xtalopt.openmolecules.net/randSpg/randSpg.html. RANDSPG has also been interfaced with the XTALOPT evolutionary algorithm for crystal structure prediction, and it is illustrated that the use of symmetric lattices in the first generation of randomly created individuals decreases the number of structures that need to be optimized to find the global energy minimum.

Damage tolerant design using collapse techniques

NASA Technical Reports Server (NTRS)

Haftka, R. T.

1982-01-01

A new approach to the design of structures for improved global damage tolerance is presented. In its undamaged condition the structure is designed subject to strength, displacement and buckling constraints. In the damaged condition the only constraint is that the structure will not collapse. The collapse load calculation is formulated as a maximization problem and solved by an interior extended penalty function. The design for minimum weight subject to constraints on the undamaged structure and a specified level of the collapse load is a minimization problem which is also solved by a penalty function formulation. Thus the overall problem is of a nested or multilevel optimization. Examples are presented to demonstrate the difference between the present and more traditional approaches.

Determining the size dependence of structural properties of clusters

NASA Astrophysics Data System (ADS)

Dong, Yi; Springborg, Michael

2012-12-01

Problems related to the determination of the structure of the global total-energy minimum for clusters are discussed through three examples. For isolated gold clusters it is shown that low-symmetry structures result due to covalent bonding. Subsequently, SiNGeN and (HAlO)N clusters are treated for which the occurrence of so called homotops leads to additional computational complexity. For the former it is found that the structures are not directly related to those of the pure monatomic clusters, and for the latter the results are shown to be in agreement with available experimental information on nanostructured HAlO. In order to illustrate and analyze the results, various descriptors are introduced and applied.

Global search in photoelectron diffraction structure determination using genetic algorithms

NASA Astrophysics Data System (ADS)

Viana, M. L.; Díez Muiño, R.; Soares, E. A.; Van Hove, M. A.; de Carvalho, V. E.

2007-11-01

Photoelectron diffraction (PED) is an experimental technique widely used to perform structural determinations of solid surfaces. Similarly to low-energy electron diffraction (LEED), structural determination by PED requires a fitting procedure between the experimental intensities and theoretical results obtained through simulations. Multiple scattering has been shown to be an effective approach for making such simulations. The quality of the fit can be quantified through the so-called R-factor. Therefore, the fitting procedure is, indeed, an R-factor minimization problem. However, the topography of the R-factor as a function of the structural and non-structural surface parameters to be determined is complex, and the task of finding the global minimum becomes tough, particularly for complex structures in which many parameters have to be adjusted. In this work we investigate the applicability of the genetic algorithm (GA) global optimization method to this problem. The GA is based on the evolution of species, and makes use of concepts such as crossover, elitism and mutation to perform the search. We show results of its application in the structural determination of three different systems: the Cu(111) surface through the use of energy-scanned experimental curves; the Ag(110)-c(2 × 2)-Sb system, in which a theory-theory fit was performed; and the Ag(111) surface for which angle-scanned experimental curves were used. We conclude that the GA is a highly efficient method to search for global minima in the optimization of the parameters that best fit the experimental photoelectron diffraction intensities to the theoretical ones.

The Unusual Minimum of Cycle 23: Observations and Interpretation

NASA Astrophysics Data System (ADS)

Martens, Petrus C.; Nandy, D.; Munoz-Jaramillo, A.

2009-05-01

The current minimum of cycle 23 is unusual in its long duration, the very low level to which Total Solar Irradiance (TSI) has fallen, and the small flux of the open polar fields. The deep minimum of TSI seems to be related to an unprecedented dearth of polar faculae, and hence to the small amount of open flux. Based upon surface flux transport models it has been suggested that the causes of these phenomena may be an unusually vigorous meridional flow, or even a deviation from Joy's law resulting in smaller Joy angles than usual for emerging flux in cycle 23. There is also the possibility of a connection with the recently inferred emergence in polar regions of bipoles that systematically defy Hale's law. Much speculation has been going on as to the consequences of this exceptional minimum: are we entering another global minimum, is this the end of the 80 year period of exceptionally high solar activity, or is this just a statistical hiccup? Dynamo simulations are underway that may help answer this question. As an aside it must be mentioned that the current minimum of TSI puts an upper limit in the TSI input for global climate simulations during the Maunder minimum, and that a possible decrease in future solar activity will result in a very small but not insignificant reduction in the pace of global warming.

Tug-of-war between classical and multicenter bonds in H-(Be)n-H species

NASA Astrophysics Data System (ADS)

Lundell, Katie A.; Boldyrev, Alexander I.

2018-05-01

Quantum chemical calculations were performed for beryllium homocatenated compounds [H-(Be)n-H]. Global minimum structures were found using machine searches (Coalescence Kick method) with density functional theory. Chemical bonding analysis was performed with the Adaptive Natural Density Partitioning method. It was found that H-(Be)2-H and H-(Be)3-H clusters are linear with classical two-center two-electron bonds, while for n > 3, three-dimensional structures are more stable with multicenter bonding. Thus, at n = 4, multicenter bonding wins the tug-of-war vs. the classical bonding.

On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

NASA Astrophysics Data System (ADS)

Jacobsen, T. L.; Jørgensen, M. S.; Hammer, B.

2018-01-01

Machine learning (ML) is used to derive local stability information for density functional theory calculations of systems in relation to the recently discovered SnO2 (110 )-(4 ×1 ) reconstruction. The ML model is trained on (structure, total energy) relations collected during global minimum energy search runs with an evolutionary algorithm (EA). While being built, the ML model is used to guide the EA, thereby speeding up the overall rate by which the EA succeeds. Inspection of the local atomic potentials emerging from the model further shows chemically intuitive patterns.

The global evolution of the primordial solar nebula

NASA Technical Reports Server (NTRS)

Ruden, S. P.; Lin, D. N. C.

1986-01-01

Complete radial, time-dependent calculations of the structure and evolution of the primordial solar nebula during the viscous diffusion stage are presented. The viscous stress is derived from analytic one-zone models of the vertical nebular structure based on detailed grain opacities. Comparisons with full numerical integrations indicate that the effective viscous alpha parameter is about 0.01. The evolution time of a minimum mass nebula is one-million yr or less. The flow pattern of fluid elements in the disk is examined and the implications the results have on the theory of the formation of the solar system are discussed.

Structures and stabilities of Al(n) (+), Al(n), and Al(n) (-) (n=13-34) clusters.

PubMed

Aguado, Andrés; López, José M

2009-02-14

Putative global minima of neutral (Al(n)) and singly charged (Al(n) (+) and Al(n) (-)) aluminum clusters with n=13-34 have been located from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ the generalized gradient approximation of Perdew, Burke, and Ernzerhof to describe exchange-correlation electronic effects. Our results show that icosahedral growth dominates the structures of aluminum clusters for n=13-22. For n=23-34, there is a strong competition between decahedral structures, relaxed fragments of a fcc crystalline lattice (some of them including stacking faults), and hexagonal prismatic structures. For such small cluster sizes, there is no evidence yet for a clear establishment of the fcc atomic packing prevalent in bulk aluminum. The global minimum structure for a given number of atoms depends significantly on the cluster charge for most cluster sizes. An explicit comparison is made with previous theoretical results in the range n=13-30: for n=19, 22, 24, 25, 26, 29, 30 we locate a lower energy structure than previously reported. Sizes n=32, 33 are studied here for the first time by an ab initio technique.

Modeling viscous dissipation during vocal fold contact: the influence of tissue viscosity and thickness with implications for hydration.

PubMed

Erath, Byron D; Zañartu, Matías; Peterson, Sean D

2017-06-01

The mechanics of vocal fold contact during phonation is known to play a crucial role in both normal and pathological speech production, though the underlying physics is not well understood. Herein, a viscoelastic model of the stresses during vocal fold contact is developed. This model assumes the cover to be a poroelastic structure wherein interstitial fluid translocates in response to mechanical squeezing. The maximum interstitial fluid pressure is found to generally increase with decreasing viscous dissipation and/or decreasing tissue elasticity. A global minimum in the total contact stress, comprising interstitial fluid pressure and elastic stress in the tissue, is observed over the studied dimensionless parameter range. Interestingly, physiologically reasonable estimates for the governing parameters fall within this global minimum region. The model is validated against prior experimental and computational work, wherein the predicted contact stress magnitude and impact duration agree well with published results. Lastly, observations of the potential relationship between vocal fold hydration and increased risk of tissue damage are discussed based upon model predictions of stress as functions of cover layer thickness and viscosity.

The structure of the NO(X (2)Pi)-N(2) complex: A joint experimental-theoretical study.

PubMed

Wen, B; Meyer, H; Kłos, J

2010-04-21

We report the first measurement of the spectrum of the NO-N(2) complex in the region of the first vibrational NO overtone transition. The origin band of the complex is blueshifted by 0.30 cm(-1) from the corresponding NO monomer frequency. The observed spectrum consists of three bands assigned to the origin band, the excitation of one quantum of z-axis rotation and one associated hot band. The spacing of the bands and the rotational structure indicate a T-shaped vibrationally averaged structure with the NO molecule forming the top of the T. These findings are confirmed by high level ab initio calculations of the potential energy surfaces in planar symmetry. The deepest minimum is found for a T-shaped geometry on the A(")-surface. As a result the sum potential also has the global minimum for this structure. The different potential surfaces show several additional local minima at slightly higher energies indicating that the complex most likely will perform large amplitude motion even in its ground vibrational state. Nevertheless, as suggested by the measured spectra, the complex must, on average, spend a substantial amount of time near the T-shaped configuration.

Sphalerons in composite and nonstandard Higgs models

NASA Astrophysics Data System (ADS)

Spannowsky, Michael; Tamarit, Carlos

2017-01-01

After the discovery of the Higgs boson and the rather precise measurement of all electroweak boson's masses the local structure of the electroweak symmetry breaking potential is already quite well established. However, despite being a key ingredient to a fundamental understanding of the underlying mechanism of electroweak symmetry breaking, the global structure of the electroweak potential remains entirely unknown. The existence of sphalerons, unstable solutions of the classical action of motion that are interpolating between topologically distinct vacua, is a direct consequence of the Standard Model's SU (2 )L gauge group. Nevertheless, the sphaleron energy depends on the shape of the Higgs potential away from the minimum and can therefore be a litmus test for its global structure. Focusing on two scenarios, the minimal composite Higgs model SO (5 )/SO (4 ) or an elementary Higgs with a deformed electroweak potential, we calculate the change of the sphaleron energy compared to the Standard Model prediction. We find that the sphaleron energy would have to be measured to O (10 )% accuracy to exclude sizeable global deviations from the Standard Model Higgs potential. We further find that because of the periodicity of the scalar potential in composite Higgs models a second sphaleron branch with larger energy arises.

Global structure of magnetorotationally turbulent protoplanetary discs

NASA Astrophysics Data System (ADS)

Flaig, M.; Ruoff, Patrick; Kley, W.; Kissmann, R.

2012-03-01

The aim of this paper is to investigate the spatial structure of a protoplanetary disc whose dynamics is governed by magnetorotational turbulence. We perform a series of local three-dimensional chemoradiative magnetohydrodynamic simulations located at different radii of a disc which is twice as massive as the standard minimum mass solar nebula of Hayashi. The ionization state of the disc is calculated by including collisional ionization, stellar X-rays, cosmic rays and the decay of radionuclides as ionization sources, and by solving a simplified chemical network which includes the effect of the absorption of free charges by μm-sized dust grains. In the region where the ionization is too low to ensure good coupling between matter and magnetic fields, a non-turbulent central 'dead zone' forms, which ranges approximately from a distance of 2 to 4 au from the central star. The approach taken in this work allows for the first time to derive the global spatial structure of a protoplanetary disc from a set of physically realistic numerical simulations.

A global view of F-region electron density and temperature at solar maximum

NASA Technical Reports Server (NTRS)

Brace, L. H.; Theis, R. F.; Hoegy, W. R.

1982-01-01

It is pointed out that the thermal structure of the ionosphere represents a quasi-static balance between a variety of heat sources and sinks which vary spatially and temporally on a wide range of time scales. The present investigation has the objective to present selected early results from the Dynamics Explorer-2 (DE-2) Langmuir probe instrument and to make an initial evaluation of how the thermal structure of the ionosphere at solar maximum differs from that observed at solar minimum. Bowen et al. (1964) and Brace and Reddy (1965) devised early empirical models of the F region electron temperature (Te), based on satellite Langmuir probe measurements at low levels of solar activity. The global structure of Te and the electron density (Ne) obtained in the current investigation is not very different from that reported by Brace and Reddy. The primary difference at solar maximum is that Ne is everywhere much higher, but Te differs only in detail.

Global-scale high-resolution ( 1 km) modelling of mean, maximum and minimum annual streamflow

NASA Astrophysics Data System (ADS)

Barbarossa, Valerio; Huijbregts, Mark; Hendriks, Jan; Beusen, Arthur; Clavreul, Julie; King, Henry; Schipper, Aafke

2017-04-01

Quantifying mean, maximum and minimum annual flow (AF) of rivers at ungauged sites is essential for a number of applications, including assessments of global water supply, ecosystem integrity and water footprints. AF metrics can be quantified with spatially explicit process-based models, which might be overly time-consuming and data-intensive for this purpose, or with empirical regression models that predict AF metrics based on climate and catchment characteristics. Yet, so far, regression models have mostly been developed at a regional scale and the extent to which they can be extrapolated to other regions is not known. We developed global-scale regression models that quantify mean, maximum and minimum AF as function of catchment area and catchment-averaged slope, elevation, and mean, maximum and minimum annual precipitation and air temperature. We then used these models to obtain global 30 arc-seconds (˜ 1 km) maps of mean, maximum and minimum AF for each year from 1960 through 2015, based on a newly developed hydrologically conditioned digital elevation model. We calibrated our regression models based on observations of discharge and catchment characteristics from about 4,000 catchments worldwide, ranging from 100 to 106 km2 in size, and validated them against independent measurements as well as the output of a number of process-based global hydrological models (GHMs). The variance explained by our regression models ranged up to 90% and the performance of the models compared well with the performance of existing GHMs. Yet, our AF maps provide a level of spatial detail that cannot yet be achieved by current GHMs.

Comparing solvophobic and multivalent induced collapse in polyelectrolyte brushes

DOE PAGES

Jackson, Nicholas E.; Brettmann, Blair K.; Vishwanath, Venkatram; ...

2017-02-03

Here, coarse-grained molecular dynamics enhanced by free-energy sampling methods is used to examine the roles of solvophobicity and multivalent salts on polyelectrolyte brush collapse. Specifically, we demonstrate that while ostensibly similar, solvophobic collapsed brushes and multivalent-ion collapsed brushes exhibit distinct mechanistic and structural features. Notably, multivalent-induced heterogeneous brush collapse is observed under good solvent polymer backbone conditions, demonstrating that the mechanism of multivalent collapse is not contingent upon a solvophobic backbone. Umbrella sampling of the potential of mean-force (PMF) between two individual brush strands confirms this analysis, revealing starkly different PMFs under solvophobic and multivalent conditions, suggesting the role ofmore » multivalent “bridging” as the discriminating feature in trivalent collapse. Structurally, multivalent ions show a propensity for nucleating order within collapsed brushes, whereas poor-solvent collapsed brushes are more disordered; this difference is traced to the existence of a metastable PMF minimum for poor solvent conditions, and a global PMF minimum for trivalent systems, under experimentally relevant conditions.« less

Comparing solvophobic and multivalent induced collapse in polyelectrolyte brushes

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

Jackson, Nicholas E.; Brettmann, Blair K.; Vishwanath, Venkatram

Here, coarse-grained molecular dynamics enhanced by free-energy sampling methods is used to examine the roles of solvophobicity and multivalent salts on polyelectrolyte brush collapse. Specifically, we demonstrate that while ostensibly similar, solvophobic collapsed brushes and multivalent-ion collapsed brushes exhibit distinct mechanistic and structural features. Notably, multivalent-induced heterogeneous brush collapse is observed under good solvent polymer backbone conditions, demonstrating that the mechanism of multivalent collapse is not contingent upon a solvophobic backbone. Umbrella sampling of the potential of mean-force (PMF) between two individual brush strands confirms this analysis, revealing starkly different PMFs under solvophobic and multivalent conditions, suggesting the role ofmore » multivalent “bridging” as the discriminating feature in trivalent collapse. Structurally, multivalent ions show a propensity for nucleating order within collapsed brushes, whereas poor-solvent collapsed brushes are more disordered; this difference is traced to the existence of a metastable PMF minimum for poor solvent conditions, and a global PMF minimum for trivalent systems, under experimentally relevant conditions.« less

Science and Technology to Support Fresh Water Availability in the United States

DTIC Science & Technology

2004-11-01

expand research and monitoring efforts to better understand the water cycle , its variability and relation to global climate change, and to provide basic...hydrologi- cal processes on the distribution, structure, and function of ecosys- tems, and on the effects of biotic processes on elements of the water ... cycle .”22 The science has evolved from one that simply indicated what minimum flows might be needed to maintain a particular spe- cies in a river, to

Global Empirical Model of the TEC Response to Geomagnetic Activity and Forcing from Below

DTIC Science & Technology

2014-04-01

solar minimum conditions. Much of the attendant variability is attributable to upward-propagating solar tides excited by latent heating due to deep...Mukhtarov et al. (2010a) found strong evidence indicating that the auroral heating is a main origin of the lower thermospheric SPW1 structure. The...weaker than that of D0 (not shown here). All zonally symmetric tidal components show amplifications like stripes between -40o and -70o modip

A stochastic algorithm for global optimization and for best populations: A test case of side chains in proteins

PubMed Central

Glick, Meir; Rayan, Anwar; Goldblum, Amiram

2002-01-01

The problem of global optimization is pivotal in a variety of scientific fields. Here, we present a robust stochastic search method that is able to find the global minimum for a given cost function, as well as, in most cases, any number of best solutions for very large combinatorial “explosive” systems. The algorithm iteratively eliminates variable values that contribute consistently to the highest end of a cost function's spectrum of values for the full system. Values that have not been eliminated are retained for a full, exhaustive search, allowing the creation of an ordered population of best solutions, which includes the global minimum. We demonstrate the ability of the algorithm to explore the conformational space of side chains in eight proteins, with 54 to 263 residues, to reproduce a population of their low energy conformations. The 1,000 lowest energy solutions are identical in the stochastic (with two different seed numbers) and full, exhaustive searches for six of eight proteins. The others retain the lowest 141 and 213 (of 1,000) conformations, depending on the seed number, and the maximal difference between stochastic and exhaustive is only about 0.15 Kcal/mol. The energy gap between the lowest and highest of the 1,000 low-energy conformers in eight proteins is between 0.55 and 3.64 Kcal/mol. This algorithm offers real opportunities for solving problems of high complexity in structural biology and in other fields of science and technology. PMID:11792838

Infrared, Raman and density functional characterization and structural study of 2-Nitro-2-phenyl-propane-1,3-diol

NASA Astrophysics Data System (ADS)

Kaya, Mehmet Fatih; Bağlayan, Özge; Kaya, Esma Güneş; Alver, Özgür

2017-12-01

Nitro compound and nitro derivatives are industrially important to produce rubber and agricultural chemicals. In this study, one of the promising derivatives of nitro compound 2-Nitro-2-phenyl-propane-1,3-diol (2NPP) is examined in detail. FT-Infrared and dispersive Raman spectra of 2NPP (C9H11NO4) were respectively recorded in 4000-10 cm-1 and 4000-100 cm-1. The bond distances and angles, conformational distributions, vibrational frequencies and the assignment of each mode, some thermodynamic parameters and reactivity descriptors: total energy, hardness, chemical potential, electrophilicity index, electronegativity, frontier orbitals energy gap of 2NPP were investigated by using DFT/B3LYP method with 6-31++G (d,p) basis set. In order to locate the global minimum on the potential energy surface of 2NPP, a beforehand conformational examinations were carried out using Spartan 10 along with semi-emprical PM6 method. The results of conformational analyses showed that there are five possible conformations having energies under 2 kcal/mol. Comparison of the theoretical and experimental results clearly indicates that density functional hybrid B3LYP/6-31++G (d,p) level of theory can be used to predict vibrational frequencies and structural parameters of 2NPP. Further, C1 geometry is considered to be the global minimum conformation of 2NPP.

Theoretical study of X⁻ · 1 · YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH₂ and AsH₂): noncovalently electron-withdrawing effects on anion-arene interactions.

PubMed

Chen, Yishan; Yao, Lifeng

2014-01-01

The ternary complexes X(-) · 1 · YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH2 and AsH2) have been investigated by MP2 calculations to understand the noncovalently electron-withdrawing effects on anion-arene interactions. The results indicate that in binary complexes (1 · X(-)), both weak σ-type and anion-π complexes can be formed for Cl(-) and Br(-), but only anion-π complex can be formed for I(-). Moreover, the hydrogen-bonding complex is the global minimum for all three halides in binary complexes. However, in ternary complexes, anion-π complex become unstable and only σ complex can retain in many cases for Cl(-) and Br(-). Anion-π complex keeps stable only when YF = HF. In contrast with binary complexes, σ complex become the global minimum for Cl(-) and Br(-) in ternary complexes. These changes in binding mode and strength are consistent with the results of covalently electron-withdrawing effects. However, in contrast with the covalently electron-withdrawing substituents, Cl(-) and Br(-) can attack the aromatic carbon atom to form a strong σ complex when the noncovalently electron-withdrawing effect is induced by halogen bonding. The binding behavior for I(-) is different from that for Cl(-) and Br(-) in two aspects. First, the anion-π complex for I(-) can also keep stable when the noncovalent interaction is halogen bonding. Second, the anion-π complex for I(-) is the global minimum when it can retain as a stable structure.

A multi-populations multi-strategies differential evolution algorithm for structural optimization of metal nanoclusters

NASA Astrophysics Data System (ADS)

Fan, Tian-E.; Shao, Gui-Fang; Ji, Qing-Shuang; Zheng, Ji-Wen; Liu, Tun-dong; Wen, Yu-Hua

2016-11-01

Theoretically, the determination of the structure of a cluster is to search the global minimum on its potential energy surface. The global minimization problem is often nondeterministic-polynomial-time (NP) hard and the number of local minima grows exponentially with the cluster size. In this article, a multi-populations multi-strategies differential evolution algorithm has been proposed to search the globally stable structure of Fe and Cr nanoclusters. The algorithm combines a multi-populations differential evolution with an elite pool scheme to keep the diversity of the solutions and avoid prematurely trapping into local optima. Moreover, multi-strategies such as growing method in initialization and three differential strategies in mutation are introduced to improve the convergence speed and lower the computational cost. The accuracy and effectiveness of our algorithm have been verified by comparing the results of Fe clusters with Cambridge Cluster Database. Meanwhile, the performance of our algorithm has been analyzed by comparing the convergence rate and energy evaluations with the classical DE algorithm. The multi-populations, multi-strategies mutation and growing method in initialization in our algorithm have been considered respectively. Furthermore, the structural growth pattern of Cr clusters has been predicted by this algorithm. The results show that the lowest-energy structure of Cr clusters contains many icosahedra, and the number of the icosahedral rings rises with increasing size.

Neutral and charged gallium clusters: structures, physical properties and implications for the melting features

NASA Astrophysics Data System (ADS)

Núñez, Sara; López, José M.; Aguado, Andrés

2012-09-01

We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims.We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims. Electronic supplementary information (ESI) available: Atomic coordinates (in xyz format and Å units) and point group symmetries for the global minimum structures reported in this paper. See DOI: 10.1039/c2nr31222k

Methodology of Numerical Optimization for Orbital Parameters of Binary Systems

NASA Astrophysics Data System (ADS)

Araya, I.; Curé, M.

2010-02-01

The use of a numerical method of maximization (or minimization) in optimization processes allows us to obtain a great amount of solutions. Therefore, we can find a global maximum or minimum of the problem, but this is only possible if we used a suitable methodology. To obtain the global optimum values, we use the genetic algorithm called PIKAIA (P. Charbonneau) and other four algorithms implemented in Mathematica. We demonstrate that derived orbital parameters of binary systems published in some papers, based on radial velocity measurements, are local minimum instead of global ones.

What could a strengthened right to health bring to the post-2015 health development agenda?: interrogating the role of the minimum core concept in advancing essential global health needs.

PubMed

Forman, Lisa; Ooms, Gorik; Chapman, Audrey; Friedman, Eric; Waris, Attiya; Lamprea, Everaldo; Mulumba, Moses

2013-12-01

Global health institutions increasingly recognize that the right to health should guide the formulation of replacement goals for the Millennium Development Goals, which expire in 2015. However, the right to health's contribution is undercut by the principle of progressive realization, which links provision of health services to available resources, permitting states to deny even basic levels of health coverage domestically and allowing international assistance for health to remain entirely discretionary. To prevent progressive realization from undermining both domestic and international responsibilities towards health, international human rights law institutions developed the idea of non-derogable "minimum core" obligations to provide essential health services. While minimum core obligations have enjoyed some uptake in human rights practice and scholarship, their definition in international law fails to specify which health services should fall within their scope, or to specify wealthy country obligations to assist poorer countries. These definitional gaps undercut the capacity of minimum core obligations to protect essential health needs against inaction, austerity and illegitimate trade-offs in both domestic and global action. If the right to health is to effectively advance essential global health needs in these contexts, weaknesses within the minimum core concept must be resolved through innovative research on social, political and legal conceptualizations of essential health needs. We believe that if the minimum core concept is strengthened in these ways, it will produce a more feasible and grounded conception of legally prioritized health needs that could assist in advancing health equity, including by providing a framework rooted in legal obligations to guide the formulation of new health development goals, providing a baseline of essential health services to be protected as a matter of right against governmental claims of scarcity and inadequate international assistance, and empowering civil society to claim fulfillment of their essential health needs from domestic and global decision-makers.

What could a strengthened right to health bring to the post-2015 health development agenda?: interrogating the role of the minimum core concept in advancing essential global health needs

PubMed Central

2013-01-01

Background Global health institutions increasingly recognize that the right to health should guide the formulation of replacement goals for the Millennium Development Goals, which expire in 2015. However, the right to health’s contribution is undercut by the principle of progressive realization, which links provision of health services to available resources, permitting states to deny even basic levels of health coverage domestically and allowing international assistance for health to remain entirely discretionary. Discussion To prevent progressive realization from undermining both domestic and international responsibilities towards health, international human rights law institutions developed the idea of non-derogable “minimum core” obligations to provide essential health services. While minimum core obligations have enjoyed some uptake in human rights practice and scholarship, their definition in international law fails to specify which health services should fall within their scope, or to specify wealthy country obligations to assist poorer countries. These definitional gaps undercut the capacity of minimum core obligations to protect essential health needs against inaction, austerity and illegitimate trade-offs in both domestic and global action. If the right to health is to effectively advance essential global health needs in these contexts, weaknesses within the minimum core concept must be resolved through innovative research on social, political and legal conceptualizations of essential health needs. Summary We believe that if the minimum core concept is strengthened in these ways, it will produce a more feasible and grounded conception of legally prioritized health needs that could assist in advancing health equity, including by providing a framework rooted in legal obligations to guide the formulation of new health development goals, providing a baseline of essential health services to be protected as a matter of right against governmental claims of scarcity and inadequate international assistance, and empowering civil society to claim fulfillment of their essential health needs from domestic and global decision-makers. PMID:24289096

Method for using global optimization to the estimation of surface-consistent residual statics

DOEpatents

Reister, David B.; Barhen, Jacob; Oblow, Edward M.

2001-01-01

An efficient method for generating residual statics corrections to compensate for surface-consistent static time shifts in stacked seismic traces. The method includes a step of framing the residual static corrections as a global optimization problem in a parameter space. The method also includes decoupling the global optimization problem involving all seismic traces into several one-dimensional problems. The method further utilizes a Stochastic Pijavskij Tunneling search to eliminate regions in the parameter space where a global minimum is unlikely to exist so that the global minimum may be quickly discovered. The method finds the residual statics corrections by maximizing the total stack power. The stack power is a measure of seismic energy transferred from energy sources to receivers.

Pentaatomic planar tetracoordinate silicon with 14 valence electrons: a large-scale global search of SiX(n)Y(m)(q) (n + m = 4; q = 0, ±1, -2; X, Y = main group elements from H to Br).

PubMed

Xu, Jing; Ding, Yi-hong

2015-03-05

Designing and characterizing the compounds with exotic structures and bonding that seemingly contrast the traditional chemical rules are a never-ending goal. Although the silicon chemistry is dominated by the tetrahedral picture, many examples with the planar tetracoordinate-Si skeletons have been discovered, among which simple species usually contain the 17/18 valence electrons. In this work, we report hitherto the most extensive structural search for the pentaatomic ptSi with 14 valence electrons, that is, SiXnYm(q) (n + m = 4; q = 0, ±1, -2; X, Y = main group elements from H to Br). For 129 studied systems, 50 systems have the ptSi structure as the local minimum. Promisingly, nine systems, that is, Li3SiAs(2-), HSiY3 (Y = Al/Ga), Ca3SiAl(-), Mg4Si(2-), C2LiSi, Si3Y2 (Y = Li/Na/K), each have the global minimum ptSi. The former six systems represent the first prediction. Interestingly, in HSiY3 (Y = Al/Ga), the H-atom is only bonded to the ptSi-center via a localized 2c-2e σ bond. This sharply contradicts the known pentaatomic planar-centered systems, in which the ligands are actively involved in the ligand-ligand bonding besides being bonded to the planar center. Therefore, we proposed here that to generalize the 14e-ptSi, two strategies can be applied as (1) introducing the alkaline/alkaline-earth elements and (2) breaking the peripheral bonding. In light of the very limited global ptSi examples, the presently designed six systems with 14e are expected to enrich the exotic ptSi chemistry and welcome future laboratory confirmation. © 2014 Wiley Periodicals, Inc.

Solar cycle dependence of the heliospheric shape deduced from a global MHD simulation of the interaction process between a nonuniform time-dependent solar wind and the local interstellar medium

NASA Astrophysics Data System (ADS)

Tanaka, T.; Washimi, H.

1999-06-01

The global structure of the solar wind/very local interstellar medium interaction is studied from a fully three-dimensional time-dependent magnetohydrodynamic model, in which the solar wind speed increases from 400 to 800 km/s in going from the ecliptic to pole and the heliolatitude of the low-high-speed boundary changes from 30° to 80° in going from the solar minimum to solar maximum. In addition, the interplanetary magnetic field (IMF) changes its polarity at the solar maximum. As a whole, the shapes of the terminal shock (TS) and heliopause (HP) are elongated along the solar polar axis owing to a high solar wind ram pressure over the poles. In the ecliptic plane, the heliospheric structure changes little throughout a solar cycle. The TS in this plane shows a characteristic bullet-shaped structure. In the polar plane, on the other hand, the shape of the TS exhibits many specific structures according to the stage of the solar cycle. These structures include the polygonal configuration of the polar TS seen around the solar minimum, the mesa- and terrace-shaped TSs in the high- and low-speed solar wind regions seen around the ascending phase, and the chimney-shaped TS in the high-speed solar wind region seen around the solar maximum. These structures are formed from different combinations of right-angle shock, oblique shock, and steep oblique shock so as to transport the heliosheath plasma most efficiently toward the heliotail (HT). In the HT, the hot and weakly-magnetized plasma from the high-heliolatitude TS invades as far as the ecliptic plane. A weakly time-dependent recirculation flow in the HT is a manifestation of invading flow. Distributions of magnetic field in the HT, which are a pile-up of the compressed MF over several solar cycles, are modified by the flow from high-heliolatitude.

Energetic neutral atom and interstellar flow observations with IBEX: Implications for the global heliosphere

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

Schwadron, N. A., E-mail: nschwadron@unh.edu; Southwest Research Institute, San Antonio, TX, 78238; McComas, D. J.

2016-03-25

Since launch in Oct. 2008, IBEX, with its two energetic neutral atom (ENA) cameras, has provided humankind with the first-ever global images of the complex boundary separating the heliosphere from the local interstellar medium (LISM). IBEX’s energy-resolved all-sky maps, collected every six months, are yielding remarkable new insights into the heliospheres structure as it is shaped by the combined forces of the local interstellar flow, the local interstellar magnetic field (LISMF), and the evolving solar wind. IBEX has also acquired the first images of ENAs backscattered from the surface of the moon as well as global images of the magnetosphericmore » response to solar wind disturbances. IBEX thus addresses all three Heliophysics science objectives set forth in the 2014 Science Plan for NASAs Science Mission Directorate (SMD) as well as the goals in the recent Solar and Space Physics Decadal Survey (NRC 2012). In addition, with the information it provides on the properties of the LISM and the LISMF, IBEX represents a unique bridge between heliophysics and astrophysics, and fills in critical knowledge for understanding the habitability of exoplanetary systems and the future habitability of Earth and the solar system. Because of the few-year time lag due to solar wind and ENA transport, IBEX observed the solar wind/ LISM interaction characteristic of declining phase/solar minimum conditions. In the continuing mission, IBEX captures the response of the interstellar boundaries to the changing structure of the solar wind in its transition toward the “mini” solar maximum and possibly the decline into the next solar minimum. The continuing IBEX mission affords never-to-be-repeated opportunities to coordinate global imaging of the heliospheric boundary with in-situ measurements by the Voyagers as they pass beyond the heliopause and start to directly sample the LISM.« less

Virtual local target method for avoiding local minimum in potential field based robot navigation.

PubMed

Zou, Xi-Yong; Zhu, Jing

2003-01-01

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

First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea

NASA Astrophysics Data System (ADS)

Masunov, Artëm E.; Tannu, Arman; Dyakov, Alexander A.; Matveeva, Anastasia D.; Freidzon, Alexandra Ya.; Odinokov, Alexey V.; Bagaturyants, Alexander A.

2017-06-01

The crystalline materials with nonlinear optical (NLO) properties are critically important for several technological applications, including nanophotonic and second harmonic generation devices. Urea is often considered to be a standard NLO material, due to the combination of non-centrosymmetric crystal packing and capacity for intramolecular charge transfer. Various approaches to crystal engineering of non-centrosymmetric molecular materials were reported in the literature. Here we propose using global lattice energy minimization to predict the crystal packing from the first principles. We developed a methodology that includes the following: (1) parameter derivation for polarizable force field AMOEBA; (2) local minimizations of crystal structures with these parameters, combined with the evolutionary algorithm for a global minimum search, implemented in program USPEX; (3) filtering out duplicate polymorphs produced; (4) reoptimization and final ranking based on density functional theory (DFT) with many-body dispersion (MBD) correction; and (5) prediction of the second-order susceptibility tensor by finite field approach. This methodology was applied to predict virtual urea polymorphs. After filtering based on packing similarity, only two distinct packing modes were predicted: one experimental and one hypothetical. DFT + MBD ranking established non-centrosymmetric crystal packing as the global minimum, in agreement with the experiment. Finite field approach was used to predict nonlinear susceptibility, and H-bonding was found to account for a 2.5-fold increase in molecular hyperpolarizability to the bulk value.

When Do Laws Matter? National Minimum-Age-of-Marriage Laws, Child Rights, and Adolescent Fertility, 1989–2007

PubMed Central

Kim, Minzee; Longhofer, Wesley; Boyle, Elizabeth Heger; Nyseth, Hollie

2014-01-01

Using the case of adolescent fertility, we ask the questions of whether and when national laws have an effect on outcomes above and beyond the effects of international law and global organizing. To answer these questions, we utilize a fixed-effect time-series regression model to analyze the impact of minimum-age-of-marriage laws in 115 poor- and middle-income countries from 1989 to 2007. We find that countries with strict laws setting the minimum age of marriage at 18 experienced the most dramatic decline in rates of adolescent fertility. Trends in countries that set this age at 18 but allowed exceptions (for example, marriage with parental consent) were indistinguishable from countries that had no such minimum-age-of-marriage law. Thus, policies that adhere strictly to global norms are more likely to elicit desired outcomes. The article concludes with a discussion of what national law means in a diffuse global system where multiple actors and institutions make the independent effect of law difficult to identify. PMID:25525281

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.

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.

The Effects of Global Warming on Temperature and Precipitation Trends in Northeast America

NASA Astrophysics Data System (ADS)

Francis, F.

2013-12-01

The objective of this paper is to discuss the analysis of results in temperature and precipitation (rainfall) data and how they are affected by the theory of global warming in Northeast America. The topic was chosen because it will show the trends in temperature and precipitation and their relations to global warming. Data was collected from The Global Historical Climatology Network (GHCN). The data range from years of 1973 to 2012. We were able to calculate the yearly and monthly regress to estimate the relationship of variables found in the individual sources. With the use of specially designed software, analysis and manual calculations we are able to give a visualization of these trends in precipitation and temperature and to question if these trends are due to the theory of global warming. With the Calculation of the trends in slope we were able to interpret the changes in minimum and maximum temperature and precipitation. Precipitation had a 9.5 % increase over the past forty years, while maximum temperature increased 1.9 %, a greater increase is seen in minimum temperature of 3.3 % was calculated over the years. The trends in precipitation, maximum and minimum temperature is statistically significant at a 95% level.

A remark on the phase transitions of modified action spin and gauge models

NASA Astrophysics Data System (ADS)

Seiberg, Nathan; Solomon, Sorin

1983-06-01

We consider the phase diagrams of modified action gauge and spin models and concentrate on their periphery - infinitely far from their origins (zero temperature - β-1 = 0). In this limit the exact positions of the phase transitions are found by looking for the global minimum of the single plaquette action (for a spin system - the single link energy). As the parameters of the model are varied, the position of such a global minimum is in general changed. When this changed is non-analytic, a phase transition takes place. The phase structure for finite β is clearly similar, but not identical to the infinite β one. We discuss several finite β corrections that should be applied to the exactly known infinite β picture. We confront our analysis for infinite β2 = ∑ iβ2i with the Monte Carlo simulations for two four-dimensional gauge systems: an SU(3) gauge model with action S=-Re∑ p( β1tr Up+ β2(tr Up) 2) and an SU(2) model with S=- Re Σ p[β 1{1}/{2}trU p+β 2( {1}/{2}trU p) 2+β 3( {1}/{2}trU p) 3] .

Observation and characterization of the smallest borospherene, B{sub 28}{sup −} and B{sub 28}

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

Wang, Ying-Jin; Chen, Qiang; You, Xue-Rui

2016-02-14

Free-standing boron nanocages or borospherenes have been observed recently for B{sub 40}{sup −} and B{sub 40}. There is evidence that a family of borospherenes may exist. However, the smallest borospherene is still not known. Here, we report experimental and computational evidence of a seashell-like borospherene cage for B{sub 28}{sup −} and B{sub 28}. Photoelectron spectrum of B{sub 28}{sup −} indicated contributions from different isomers. Theoretical calculations showed that the seashell-like B{sub 28}{sup −} borospherene is competing for the global minimum with a planar isomer and it is shown to be present in the cluster beam, contributing to the observed photoelectronmore » spectrum. The seashell structure is found to be the global minimum for neutral B{sub 28} and the B{sub 28}{sup −} cage represents the smallest borospherene observed to date. It is composed of two triangular close-packed B{sub 15} sheets, interconnected via the three corners by sharing two boron atoms. The B{sub 28} borospherene was found to obey the 2(n + 1){sup 2} electron-counting rule for spherical aromaticity.« less

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.

Structural Analysis for the American Airlines Flight 587 Accident Investigation: Global Analysis

NASA Technical Reports Server (NTRS)

Young, Richard D.; Lovejoy, Andrew E.; Hilburger, Mark W.; Moore, David F.

2005-01-01

NASA Langley Research Center (LaRC) supported the National Transportation Safety Board (NTSB) in the American Airlines Flight 587 accident investigation due to LaRC's expertise in high-fidelity structural analysis and testing of composite structures and materials. A Global Analysis Team from LaRC reviewed the manufacturer s design and certification procedures, developed finite element models and conducted structural analyses, and participated jointly with the NTSB and Airbus in subcomponent tests conducted at Airbus in Hamburg, Germany. The Global Analysis Team identified no significant or obvious deficiencies in the Airbus certification and design methods. Analysis results from the LaRC team indicated that the most-likely failure scenario was failure initiation at the right rear main attachment fitting (lug), followed by an unstable progression of failure of all fin-to-fuselage attachments and separation of the VTP from the aircraft. Additionally, analysis results indicated that failure initiates at the final observed maximum fin loading condition in the accident, when the VTP was subjected to loads that were at minimum 1.92 times the design limit load condition for certification. For certification, the VTP is only required to support loads of 1.5 times design limit load without catastrophic failure. The maximum loading during the accident was shown to significantly exceed the certification requirement. Thus, the structure appeared to perform in a manner consistent with its design and certification, and failure is attributed to VTP loads greater than expected.

Minimum dietary diversity and associated factors among children aged 6-23 months in Addis Ababa, Ethiopia.

PubMed

Solomon, Dagmawit; Aderaw, Zewdie; Tegegne, Teketo Kassaw

2017-10-12

Dietary diversity has long been recognized as a key element of high quality diets. Minimum Dietary Diversity (MDD) is the consumption of four or more food groups from the seven food groups. Globally, only few children are receiving nutritionally adequate and diversified foods. More than two-thirds of malnutrition related child deaths are associated with inappropriate feeding practice during the first two years of life. In Ethiopia, only 7 % of children age 6-23 months had received the minimum acceptable diet. Therefore, the main aim of this study was to determine the level of minimum dietary diversity practice and identify the associated factors among children aged 6-23 months in Addis Ababa, Ethiopia. A health facility based cross sectional study was undertaken in the three sub-cities of Addis Ababa from 26th February to 28th April, 2016. A multi-stage sampling technique was used to sample the 352 study participants or mothers who had children aged 6-23 months. Data were collected by using a structured and pretested questionnaire, cleaned and entered into Epi info 7 and analyzed using SPSS 24 software. Logistic regression was fitted and odds ratio with 95% confidence interval (CI) with p-value less than 0.05 was used to identify factors associated with minimum dietary diversity. In this study, the overall children with minimum dietary diversity score were found to be 59.9%. Mother's educational attainment and a higher household monthly income were positively associated with the minimum dietary diversity practice. Similarly, mothers' knowledge on dietary diversity and child feeding was positively associated with minimum dietary diversity child feeding practice, with an adjusted odds ratio of 1.98 (95% CI: 1.11-3.53). In this study, the consumption of minimum dietary diversity was found to be high. In spite of this, more efforts need to be done to achieve the recommended minimum dietary diversity intake for all children aged between 6 and 23 months.

Electron attachment to the guanine-cytosine nucleic acid base pair and the effects of monohydration and proton transfer.

PubMed

Gupta, Ashutosh; Jaeger, Heather M; Compaan, Katherine R; Schaefer, Henry F

2012-05-17

The guanine-cytosine (GC) radical anion and its interaction with a single water molecule is studied using ab initio and density functional methods. Z-averaged second-order perturbation theory (ZAPT2) was applied to GC radical anion for the first time. Predicted spin densities show that the radical character is localized on cytosine. The Watson-Crick monohydrated GC anion is compared to neutral GC·H2O, as well as to the proton-transferred analogue on the basis of structural and energetic properties. In all three systems, local minima are identified that correspond to water positioned in the major and minor grooves of macromolecular DNA. On the anionic surface, two novel structures have water positioned above or below the GC plane. On the neutral and anionic surfaces, the global minimum can be described as water interacting with the minor groove. These structures are predicted to have hydration energies of 9.7 and 11.8 kcal mol(-1), respectively. Upon interbase proton-transfer (PT), the anionic global minimum has water positioned in the major groove, and the hydration energy increases to 13.4 kcal mol(-1). PT GC·H2O(•-) has distonic character; the radical character resides on cytosine, while the negative charge is localized on guanine. The effects of proton transfer are further investigated through the computed adiabatic electron affinities (AEA) of GC and monohydrated GC, and the vertical detachment energies (VDE) of the corresponding anions. Monohydration increases the AEAs and VDEs by only 0.1 eV, while proton-transfer increases the VDEs substantially (0.8 eV). The molecular charge distribution of monohydrated guanine-cytosine radical anion depends heavily on interbase proton transfer.

A test of source-surface model predictions of heliospheric current sheet inclination

NASA Technical Reports Server (NTRS)

Burton, M. E.; Crooker, N. U.; Siscoe, G. L.; Smith, E. J.

1994-01-01

The orientation of the heliospheric current sheet predicted from a source surface model is compared with the orientation determined from minimum-variance analysis of International Sun-Earth Explorer (ISEE) 3 magnetic field data at 1 AU near solar maximum. Of the 37 cases analyzed, 28 have minimum variance normals that lie orthogonal to the predicted Parker spiral direction. For these cases, the correlation coefficient between the predicted and measured inclinations is 0.6. However, for the subset of 14 cases for which transient signatures (either interplanetary shocks or bidirectional electrons) are absent, the agreement in inclinations improves dramatically, with a correlation coefficient of 0.96. These results validate not only the use of the source surface model as a predictor but also the previously questioned usefulness of minimum variance analysis across complex sector boundaries. In addition, the results imply that interplanetary dynamics have little effect on current sheet inclination at 1 AU. The dependence of the correlation on transient occurrence suggests that the leading edge of a coronal mass ejection (CME), where transient signatures are detected, disrupts the heliospheric current sheet but that the sheet re-forms between the trailing legs of the CME. In this way the global structure of the heliosphere, reflected both in the source surface maps and in the interplanetary sector structure, can be maintained even when the CME occurrence rate is high.

Observational characteristics of the tropopause inversion layer derived from CHAMP/GRACE radio occultations and MOZAIC aircraft data

NASA Astrophysics Data System (ADS)

Schmidt, Torsten; Heise, Stefan; Wickert, Jens; Haser, Antonia; Cammas, Jean-Pierre; Smit, Herman G. J.

In this study we discuss characteristics of the tropopause inversion layer (TIL) based on two datasets. Temperature measurements from GPS radio occultation (RO) data (CHAMP and GRACE) for the time interval 2001-2009 are used to exhibit seasonal properties of the TIL on a global scale. In agreement with previous studies the vertical structure of the TIL is investigated using the square of the buoyancy frequency N. For the extratropics on both hemispheres N2 has an universal distribution independent from season: a local minimum about 2 km below the lapse rate tropopause height (LRTH), an absolute maximum about 1 km above the LRTH, and a local minimum about 4 km above the LRTH. In the tropics (15° N-15° S) the N2 maximum above the tropopause is 200-300 m higher compared with the extratropics and the local minimum of N2 below the tropopause appears about 4 km below the LRTH. Trace gas measurements onboard commercial aircrafts from 2001-2008 are used as a complementary dataset (MOZAIC program). We demonstrate that the mixing ratio gradients of ozone, carbon monoxide and water vapor are suitable parameters for characterizing the TIL reproducing most of the vertical structure of N2 . We also show that the LRTH is strongly correlated with the absolute maxima of ozone and carbon monoxide mixing ratio gradients.

Optimal design of geodesically stiffened composite cylindrical shells

NASA Technical Reports Server (NTRS)

Gendron, G.; Guerdal, Z.

1992-01-01

An optimization system based on the finite element code Computations Structural Mechanics (CSM) Testbed and the optimization program, Automated Design Synthesis (ADS), is described. The optimization system can be used to obtain minimum-weight designs of composite stiffened structures. Ply thickness, ply orientations, and stiffener heights can be used as design variables. Buckling, displacement, and material failure constraints can be imposed on the design. The system is used to conduct a design study of geodesically stiffened shells. For comparison purposes, optimal designs of unstiffened shells and shells stiffened by rings and stingers are also obtained. Trends in the design of geodesically stiffened shells are identified. An approach to include local stress concentrations during the design optimization process is then presented. The method is based on a global/local analysis technique. It employs spline interpolation functions to determine displacements and rotations from a global model which are used as 'boundary conditions' for the local model. The organization of the strategy in the context of an optimization process is described. The method is validated with an example.

Multisatellite systems with linear structure and their application for continuous coverage of the earth

NASA Astrophysics Data System (ADS)

Saulskiy, V. K.

2005-01-01

Multisatellite systems with linear structure (SLS) are defined, and their application for a continuous global or zonal coverage of the Earth’s surface is justified. It is demonstrated that in some cases these systems turned out to be better than usually recommended kinematically regular systems by G.V. Mozhaev, delta systems of J.G. Walker, and polar systems suggested by F.W. Gobets, L. Rider, and W.S. Adams. When a comparison is made using the criterion of a minimum radius of one-satellite coverage circle, the SLS beat the other systems for the majority of satellite numbers from the range 20 63, if the global continuous single coverage of the Earth is required. In the case of a zonal continuous single coverage of the latitude belt ±65°, the SLS are preferable at almost all numbers of satellites from 38 to 100, and further at any values up to 200 excluding 144.

Annual minimum temperature variations in early 21st century in Punjab, Pakistan

NASA Astrophysics Data System (ADS)

Jahangir, Misbah; Maria Ali, Syeda; Khalid, Bushra

2016-01-01

Climate change is a key emerging threat to the global environment. It imposes long lasting impacts both at regional and national level. In the recent era, global warming and extreme temperatures have drawn great interest to the scientific community. As in a past century considerable increase in global surface temperatures have been observed and predictions revealed that it will continue in the future. In this regard, current study mainly focused on analysis of regional climatic change (annual minimum temperature trends and its correlation with land surface temperatures in the early 21st century in Punjab) for a period of 1979-2013. The projected model data European Centre for Medium-Range Weather Forecasts (ECMWF) Re-Analysis (ERA-Interim) has been used for eight Tehsils of Punjab i.e., annual minimum temperatures and annual seasonal temperatures. Trend analysis of annual minimum and annual seasonal temperature in (Khushab, Noorpur, Sargodha, Bhalwal, Sahiwal, Shahpur, Sillanwali and Chinoit) tehsils of Punjab was carried out by Regression analysis and Mann-Kendall test. Landsat 5 Thematic Mapper (TM) data was used in comparison with Model data for the month of May from the years 2000, 2009 and 2010. Results showed that no significant trends were observed in annual minimum temperature. A significant change was observed in Noorpur, Bhalwal, Shahpur, Sillanwali, Sahiwal, Chinoit and Sargodha tehsils during spring season, which indicated that this particular season was a transient period of time.

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.

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.

Simple geometric algorithms to aid in clearance management for robotic mechanisms

NASA Technical Reports Server (NTRS)

Copeland, E. L.; Ray, L. D.; Peticolas, J. D.

1981-01-01

Global geometric shapes such as lines, planes, circles, spheres, cylinders, and the associated computational algorithms which provide relatively inexpensive estimates of minimum spatial clearance for safe operations were selected. The Space Shuttle, remote manipulator system, and the Power Extension Package are used as an example. Robotic mechanisms operate in quarters limited by external structures and the problem of clearance is often of considerable interest. Safe clearance management is simple and suited to real time calculation, whereas contact prediction requires more precision, sophistication, and computational overhead.

Overview of CMC Development Activities in NASA's Ultra-Efficient Engine Technology (UEET) Program

NASA Technical Reports Server (NTRS)

Brewer, Dave

2001-01-01

The primary objective of the UEET (Ultra-Efficient Engine Technology) Program is to address two of the most critical propulsion issues: performance/efficiency and reduced emissions. High performance, low emissions engine systems will lead to significant improvement in local air quality, minimum impact on ozone depletion and level to an overall reduction in aviation contribution to global warming. The Materials and Structures for High Performance project will develop and demonstrate advanced high temperature materials to enable high-performance, high efficiency, and environmentally compatible propulsion systems.

A Subspace Semi-Definite programming-based Underestimation (SSDU) method for stochastic global optimization in protein docking*

PubMed Central

Nan, Feng; Moghadasi, Mohammad; Vakili, Pirooz; Vajda, Sandor; Kozakov, Dima; Ch. Paschalidis, Ioannis

2015-01-01

We propose a new stochastic global optimization method targeting protein docking problems. The method is based on finding a general convex polynomial underestimator to the binding energy function in a permissive subspace that possesses a funnel-like structure. We use Principal Component Analysis (PCA) to determine such permissive subspaces. The problem of finding the general convex polynomial underestimator is reduced into the problem of ensuring that a certain polynomial is a Sum-of-Squares (SOS), which can be done via semi-definite programming. The underestimator is then used to bias sampling of the energy function in order to recover a deep minimum. We show that the proposed method significantly improves the quality of docked conformations compared to existing methods. PMID:25914440

Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations

PubMed Central

Jin, Yuanyuan; Lu, Shengjie; Hermann, Andreas; Kuang, Xiaoyu; Zhang, Chuanzhao; Lu, Cheng; Xu, Hongguang; Zheng, Weijun

2016-01-01

We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen− (n = 3–12), and their corresponding neutral species. Photoelectron spectra of RuGen− clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 ≤ n ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the global minimum structures of the anionic and neutral clusters are different, their respective geometries are observed as the low-lying isomers in either case. In addition, for n > 8, the Ru atom in RuGen−/0 clusters is absorbed endohedrally in the Ge cage. The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements. The excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters. PMID:27439955

Change in Weather Research and Forecasting (WRF) Model Accuracy with Age of Input Data from the Global Forecast System (GFS)

DTIC Science & Technology

2016-09-01

Laboratory Change in Weather Research and Forecasting (WRF) Model Accuracy with Age of Input Data from the Global Forecast System (GFS) by JL Cogan...analysis. As expected, accuracy generally tended to decline as the large-scale data aged , but appeared to improve slightly as the age of the large...19 Table 7 Minimum and maximum mean RMDs for each WRF time (or GFS data age ) category. Minimum and

Can Structural Optimization Explain Slow Dynamics of Rocks?

NASA Astrophysics Data System (ADS)

Kim, H.; Vistisen, O.; Tencate, J. A.

2009-12-01

Slow dynamics is a recovery process that describes the return to an equilibrium state after some external energy input is applied and then removed. Experimental studies on many rocks have shown that a modest acoustic energy input results in slow dynamics. The recovery process of the stiffness has consistently been found to be linear to log(time) for a wide range of geomaterials and the time constants appear to be unique to the material [TenCate JA, Shankland TJ (1996), Geophys Res Lett 23, 3019-3022]. Measurements of this nonequilibrium effect in rocks (e.g. sandstones and limestones) have been linked directly to the cement holding the individual grains together [Darling TW, TenCate JA, Brown DW, Clausen B, Vogel SC (2004), Geophys Res Lett 31, L16604], also suggesting a potential link to porosity and permeability. Noting that slow dynamics consistently returns the overall stiffness of rocks to its maximum (original) state, it is hypothesized that the original state represents the global minimum strain energy state. Consequently the slow dynamics process represents the global minimization or optimization process. Structural optimization, which has been developed for engineering design, minimises the total strain energy by rearranging the material distribution [Kim H, Querin OM, Steven GP, Xie YM (2002), Struct Multidiscip Optim 24, 441-448]. The optimization process effectively rearranges the way the material is cemented. One of the established global optimization methods is simulated annealing (SA). Derived from cooling of metal to a thermal equilibrium, SA finds an optimum solution by iteratively moving the system towards the minimum energy state with a probability of 'uphill' moves. It has been established that the global optimum can be guaranteed by applying a log(time) linear cooling schedule [Hajek B (1988, Math Ops Res, 15, 311-329]. This work presents the original study of applying SA to the maximum stiffness optimization problem. Preliminary results indicate that the maximum stiffness solutions are achieved when using log(time) linear cooling schedule. The optimization history reveals that the overall stiffness of the structure is increased linearly to log(time). The results closely resemble the slow dynamics stiffness recovery of geomaterials and support the hypothesis that the slow dynamics is an optimization process for strain energy. [Work supported by the Department of Energy through the LANL/LDRD Program].

Regional climate impacts of a possible future grand solar minimum.

PubMed

Ineson, Sarah; Maycock, Amanda C; Gray, Lesley J; Scaife, Adam A; Dunstone, Nick J; Harder, Jerald W; Knight, Jeff R; Lockwood, Mike; Manners, James C; Wood, Richard A

2015-06-23

Any reduction in global mean near-surface temperature due to a future decline in solar activity is likely to be a small fraction of projected anthropogenic warming. However, variability in ultraviolet solar irradiance is linked to modulation of the Arctic and North Atlantic Oscillations, suggesting the potential for larger regional surface climate effects. Here, we explore possible impacts through two experiments designed to bracket uncertainty in ultraviolet irradiance in a scenario in which future solar activity decreases to Maunder Minimum-like conditions by 2050. Both experiments show regional structure in the wintertime response, resembling the North Atlantic Oscillation, with enhanced relative cooling over northern Eurasia and the eastern United States. For a high-end decline in solar ultraviolet irradiance, the impact on winter northern European surface temperatures over the late twenty-first century could be a significant fraction of the difference in climate change between plausible AR5 scenarios of greenhouse gas concentrations.

Performance of MIDAS Over East African Longitude Sector: Case Study During 4-14 March 2012 Quiet to Disturbed Geomagnetic Conditions

NASA Astrophysics Data System (ADS)

Giday, Nigussie M.; Katamzi-Joseph, Zama T.

2018-02-01

This study investigates the performance of a tomographic algorithm, Multi-Instrument and Data Analysis System (MIDAS), during an extended period of 4-14 March 2012, containing moderate and strong geomagnetic storms conditions, over an understudied and data scarce Eastern African longitude sector. Nonetheless, a relatively better distribution of Global Navigation Satellite Systems stations exists along a narrow longitude sector between 30°E and 44°E and latitude range of 30°S and 36°N that spans the equatorial, middle-, and low-latitude ionosphere. Then results are compared with independent global models such as International Reference Ionosphere 2012 (IRI-2012) and global ionosphere map (GIM). MIDAS performance was better than that of the IRI-2012 and GIM models in terms of capturing the diurnal trends as well as the short temporal total electron content (TEC) structures, with least root-mean-square errors (RMSEs). Overall, MIDAS results showed better agreement with the observation vertical TEC (VTEC) with computed maximum correlation coefficient (r) of 0.99 and minimum root-mean-square error (RMSE) of 2.91 TEC unit (1 TECU = 1,016 el m-2 over all the test stations and the validation days. Conversely, for the IRI-2012 and GIM TEC estimates, the corresponding maximum computed r values were 0.93 and 0.99, respectively, while the minimum RMSEs were 13.03 TECU and 6.52 TECU, respectively, for all the test stations and the validation days.

Solar activities and Climate change hazards

NASA Astrophysics Data System (ADS)

Hady, A. A., II

2014-12-01

Throughout the geological history of Earth, climate change is one of the recurrent natural hazards. In recent history, the impact of man brought about additional climatic change. Solar activities have had notable effect on palaeoclimatic changes. Contemporary, both solar activities and building-up of green-house gases effect added to the climatic changes. This paper discusses if the global worming caused by the green-house gases effect will be equal or less than the global cooling resulting from the solar activities. In this respect, we refer to the Modern Dalton Minimum (MDM) which stated that starting from year 2005 for the next 40 years; the earth's surface temperature will become cooler than nowadays. However the degree of cooling, previously mentioned in old Dalton Minimum (c. 210 y ago), will be minimized by building-up of green-house gases effect during MDM period. Regarding to the periodicities of solar activities, it is clear that now we have a new solar cycle of around 210 years. Keywords: Solar activities; solar cycles; palaeoclimatic changes; Global cooling; Modern Dalton Minimum.

Active Vibration Control for Helicopter Interior Noise Reduction Using Power Minimization

NASA Technical Reports Server (NTRS)

Mendoza, J.; Chevva, K.; Sun, F.; Blanc, A.; Kim, S. B.

2014-01-01

This report describes work performed by United Technologies Research Center (UTRC) for NASA Langley Research Center (LaRC) under Contract NNL11AA06C. The objective of this program is to develop technology to reduce helicopter interior noise resulting from multiple gear meshing frequencies. A novel active vibration control approach called Minimum Actuation Power (MAP) is developed. MAP is an optimal control strategy that minimizes the total input power into a structure by monitoring and varying the input power of controlling sources. MAP control was implemented without explicit knowledge of the phasing and magnitude of the excitation sources by driving the real part of the input power from the controlling sources to zero. It is shown that this occurs when the total mechanical input power from the excitation and controlling sources is a minimum. MAP theory is developed for multiple excitation sources with arbitrary relative phasing for single or multiple discrete frequencies and controlled by a single or multiple controlling sources. Simulations and experimental results demonstrate the feasibility of MAP for structural vibration reduction of a realistic rotorcraft interior structure. MAP control resulted in significant average global vibration reduction of a single frequency and multiple frequency excitations with one controlling actuator. Simulations also demonstrate the potential effectiveness of the observed vibration reductions on interior radiated noise.

Soil C and N minimum detectable changes and treatment differences in a multi-treatment forest experiment.

Treesearch

P.S. Homann; B.T. Bormann; J.R. Boyle; R.L. Darbyshire; R. Bigley

2008-01-01

Detecting changes in forest soil C and N is vital to the study of global budgets and long-term ecosystem productivity. Identifying differences among land-use practices may guide future management. Our objective was to determine the relation of minimum detectable changes (MDCs) and minimum detectable differences between treatments (MDDs) to soil C and N variability at...

FLO1K, global maps of mean, maximum and minimum annual streamflow at 1 km resolution from 1960 through 2015

NASA Astrophysics Data System (ADS)

Barbarossa, Valerio; Huijbregts, Mark A. J.; Beusen, Arthur H. W.; Beck, Hylke E.; King, Henry; Schipper, Aafke M.

2018-03-01

Streamflow data is highly relevant for a variety of socio-economic as well as ecological analyses or applications, but a high-resolution global streamflow dataset is yet lacking. We created FLO1K, a consistent streamflow dataset at a resolution of 30 arc seconds (~1 km) and global coverage. FLO1K comprises mean, maximum and minimum annual flow for each year in the period 1960-2015, provided as spatially continuous gridded layers. We mapped streamflow by means of artificial neural networks (ANNs) regression. An ensemble of ANNs were fitted on monthly streamflow observations from 6600 monitoring stations worldwide, i.e., minimum and maximum annual flows represent the lowest and highest mean monthly flows for a given year. As covariates we used the upstream-catchment physiography (area, surface slope, elevation) and year-specific climatic variables (precipitation, temperature, potential evapotranspiration, aridity index and seasonality indices). Confronting the maps with independent data indicated good agreement (R2 values up to 91%). FLO1K delivers essential data for freshwater ecology and water resources analyses at a global scale and yet high spatial resolution.

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.

Symmetric tridiagonal structure preserving finite element model updating problem for the quadratic model

NASA Astrophysics Data System (ADS)

Rakshit, Suman; Khare, Swanand R.; Datta, Biswa Nath

2018-07-01

One of the most important yet difficult aspect of the Finite Element Model Updating Problem is to preserve the finite element inherited structures in the updated model. Finite element matrices are in general symmetric, positive definite (or semi-definite) and banded (tridiagonal, diagonal, penta-diagonal, etc.). Though a large number of papers have been published in recent years on various aspects of solutions of this problem, papers dealing with structure preservation almost do not exist. A novel optimization based approach that preserves the symmetric tridiagonal structures of the stiffness and damping matrices is proposed in this paper. An analytical expression for the global minimum solution of the associated optimization problem along with the results of numerical experiments obtained by both the analytical expressions and by an appropriate numerical optimization algorithm are presented. The results of numerical experiments support the validity of the proposed method.

Global optimization methods for engineering design

NASA Technical Reports Server (NTRS)

Arora, Jasbir S.

1990-01-01

The problem is to find a global minimum for the Problem P. Necessary and sufficient conditions are available for local optimality. However, global solution can be assured only under the assumption of convexity of the problem. If the constraint set S is compact and the cost function is continuous on it, existence of a global minimum is guaranteed. However, in view of the fact that no global optimality conditions are available, a global solution can be found only by an exhaustive search to satisfy Inequality. The exhaustive search can be organized in such a way that the entire design space need not be searched for the solution. This way the computational burden is reduced somewhat. It is concluded that zooming algorithm for global optimizations appears to be a good alternative to stochastic methods. More testing is needed; a general, robust, and efficient local minimizer is required. IDESIGN was used in all numerical calculations which is based on a sequential quadratic programming algorithm, and since feasible set keeps on shrinking, a good algorithm to find an initial feasible point is required. Such algorithms need to be developed and evaluated.

Topology Trivialization and Large Deviations for the Minimum in the Simplest Random Optimization

NASA Astrophysics Data System (ADS)

Fyodorov, Yan V.; Le Doussal, Pierre

2014-01-01

Finding the global minimum of a cost function given by the sum of a quadratic and a linear form in N real variables over (N-1)-dimensional sphere is one of the simplest, yet paradigmatic problems in Optimization Theory known as the "trust region subproblem" or "constraint least square problem". When both terms in the cost function are random this amounts to studying the ground state energy of the simplest spherical spin glass in a random magnetic field. We first identify and study two distinct large-N scaling regimes in which the linear term (magnetic field) leads to a gradual topology trivialization, i.e. reduction in the total number {N}_{tot} of critical (stationary) points in the cost function landscape. In the first regime {N}_{tot} remains of the order N and the cost function (energy) has generically two almost degenerate minima with the Tracy-Widom (TW) statistics. In the second regime the number of critical points is of the order of unity with a finite probability for a single minimum. In that case the mean total number of extrema (minima and maxima) of the cost function is given by the Laplace transform of the TW density, and the distribution of the global minimum energy is expected to take a universal scaling form generalizing the TW law. Though the full form of that distribution is not yet known to us, one of its far tails can be inferred from the large deviation theory for the global minimum. In the rest of the paper we show how to use the replica method to obtain the probability density of the minimum energy in the large-deviation approximation by finding both the rate function and the leading pre-exponential factor.

A daily global mesoscale ocean eddy dataset from satellite altimetry.

PubMed

Faghmous, James H; Frenger, Ivy; Yao, Yuanshun; Warmka, Robert; Lindell, Aron; Kumar, Vipin

2015-01-01

Mesoscale ocean eddies are ubiquitous coherent rotating structures of water with radial scales on the order of 100 kilometers. Eddies play a key role in the transport and mixing of momentum and tracers across the World Ocean. We present a global daily mesoscale ocean eddy dataset that contains ~45 million mesoscale features and 3.3 million eddy trajectories that persist at least two days as identified in the AVISO dataset over a period of 1993-2014. This dataset, along with the open-source eddy identification software, extract eddies with any parameters (minimum size, lifetime, etc.), to study global eddy properties and dynamics, and to empirically estimate the impact eddies have on mass or heat transport. Furthermore, our open-source software may be used to identify mesoscale features in model simulations and compare them to observed features. Finally, this dataset can be used to study the interaction between mesoscale ocean eddies and other components of the Earth System.

Vertical coherence in mantle heterogeneity from global seismic data

NASA Astrophysics Data System (ADS)

Boschi, L.; Becker, T. W.

2011-10-01

The vertical coherence of mantle structure is of importance for a range of dynamic issues including convective mass transport and the geochemical evolution of Earth. Here, we use seismic data to infer the most likely depth ranges of strong, global changes in the horizontal pattern of mantle heterogeneity. We apply our algorithm to a comprehensive set of measurements, including various shear- and compressional-wave delay times and Love- and Rayleigh-wave fundamental mode and overtone dispersion, so that tomography resolution is as high as possible at all mantle depths. We find that vertical coherence is minimum at ∼100 km and ∼800 km depths, corresponding to the base of the lithosphere and the transition between upper and lower mantle, respectively. The D″ layer is visible, but not as prominent as the shallower features. The rest of the lower mantle is, essentially, vertically coherent. These findings are consistent with slab stagnation at depths around, and perhaps below, the 660-km phase transition, and inconsistent with global, chemically distinct, mid-mantle layering.

A daily global mesoscale ocean eddy dataset from satellite altimetry

PubMed Central

Faghmous, James H.; Frenger, Ivy; Yao, Yuanshun; Warmka, Robert; Lindell, Aron; Kumar, Vipin

2015-01-01

Mesoscale ocean eddies are ubiquitous coherent rotating structures of water with radial scales on the order of 100 kilometers. Eddies play a key role in the transport and mixing of momentum and tracers across the World Ocean. We present a global daily mesoscale ocean eddy dataset that contains ~45 million mesoscale features and 3.3 million eddy trajectories that persist at least two days as identified in the AVISO dataset over a period of 1993–2014. This dataset, along with the open-source eddy identification software, extract eddies with any parameters (minimum size, lifetime, etc.), to study global eddy properties and dynamics, and to empirically estimate the impact eddies have on mass or heat transport. Furthermore, our open-source software may be used to identify mesoscale features in model simulations and compare them to observed features. Finally, this dataset can be used to study the interaction between mesoscale ocean eddies and other components of the Earth System. PMID:26097744

Bifurcation analysis of eight coupled degenerate optical parametric oscillators

NASA Astrophysics Data System (ADS)

Ito, Daisuke; Ueta, Tetsushi; Aihara, Kazuyuki

2018-06-01

A degenerate optical parametric oscillator (DOPO) network realized as a coherent Ising machine can be used to solve combinatorial optimization problems. Both theoretical and experimental investigations into the performance of DOPO networks have been presented previously. However a problem remains, namely that the dynamics of the DOPO network itself can lower the search success rates of globally optimal solutions for Ising problems. This paper shows that the problem is caused by pitchfork bifurcations due to the symmetry structure of coupled DOPOs. Some two-parameter bifurcation diagrams of equilibrium points express the performance deterioration. It is shown that the emergence of non-ground states regarding local minima hampers the system from reaching the ground states corresponding to the global minimum. We then describe a parametric strategy for leading a system to the ground state by actively utilizing the bifurcation phenomena. By adjusting the parameters to break particular symmetry, we find appropriate parameter sets that allow the coherent Ising machine to obtain the globally optimal solution alone.

Structures and electron affinities of the di-arsenic fluorides As2Fn/As2Fn- (n=1-8).

PubMed

Kasalová, Veronika; Schaefer, Henry F

2005-04-15

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

A general intermolecular force field based on tight-binding quantum chemical calculations

NASA Astrophysics Data System (ADS)

Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

2017-10-01

A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

UNUSUAL TRENDS IN SOLAR P-MODE FREQUENCIES DURING THE CURRENT EXTENDED MINIMUM

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

Tripathy, S. C.; Jain, K.; Hill, F.

2010-03-10

We investigate the behavior of the intermediate-degree mode frequencies of the Sun during the current extended minimum phase to explore the time-varying conditions in the solar interior. Using contemporaneous helioseismic data from the Global Oscillation Network Group (GONG) and the Michelson Doppler Imager (MDI), we find that the changes in resonant mode frequencies during the activity minimum period are significantly greater than the changes in solar activity as measured by different proxies. We detect a seismic minimum in MDI p-mode frequency shifts during 2008 July-August but no such signature is seen in mean shifts computed from GONG frequencies. We alsomore » analyze the frequencies of individual oscillation modes from GONG data as a function of latitude and observe a signature of the onset of the solar cycle 24 in early 2009. Thus, the intermediate-degree modes do not confirm the onset of the cycle 24 during late 2007 as reported from the analysis of the low-degree Global Oscillations at Low Frequency frequencies. Further, both the GONG and MDI frequencies show a surprising anti-correlation between frequencies and activity proxies during the current minimum, in contrast to the behavior during the minimum between cycles 22 and 23.« less

Neurocomputing strategies in decomposition based structural design

NASA Technical Reports Server (NTRS)

Szewczyk, Z.; Hajela, P.

1993-01-01

The present paper explores the applicability of neurocomputing strategies in decomposition based structural optimization problems. It is shown that the modeling capability of a backpropagation neural network can be used to detect weak couplings in a system, and to effectively decompose it into smaller, more tractable, subsystems. When such partitioning of a design space is possible, parallel optimization can be performed in each subsystem, with a penalty term added to its objective function to account for constraint violations in all other subsystems. Dependencies among subsystems are represented in terms of global design variables, and a neural network is used to map the relations between these variables and all subsystem constraints. A vector quantization technique, referred to as a z-Network, can effectively be used for this purpose. The approach is illustrated with applications to minimum weight sizing of truss structures with multiple design constraints.

Evolutionary Strategies for Protein Folding

NASA Astrophysics Data System (ADS)

Murthy Gopal, Srinivasa; Wenzel, Wolfgang

2006-03-01

The free energy approach for predicting the protein tertiary structure describes the native state of a protein as the global minimum of an appropriate free-energy forcefield. The low-energy region of the free-energy landscape of a protein is extremely rugged. Efficient optimization methods must therefore speed up the search for the global optimum by avoiding high energy transition states, adapt large scale moves or accept unphysical intermediates. Here we investigate an evolutionary strategies(ES) for optimizing a protein conformation in our all-atom free-energy force field([1],[2]). A set of random conformations is evolved using an ES to get a diverse population containing low energy structure. The ES is shown to balance energy improvement and yet maintain diversity in structures. The ES is implemented as a master-client model for distributed computing. Starting from random structures and by using this optimization technique, we were able to fold a 20 amino-acid helical protein and 16 amino-acid beta hairpin[3]. We compare ES to basin hopping method. [1]T. Herges and W. Wenzel,Biophys.J. 87,3100(2004) [2] A. Verma and W. Wenzel Stabilization and folding of beta-sheet and alpha-helical proteins in an all-atom free energy model(submitted)(2005) [3] S. M. Gopal and W. Wenzel Evolutionary Strategies for Protein Folding (in preparation)

Minimum weight structural sandwich

Treesearch

Edward W. Kuenzi

1965-01-01

This note presents theoretical analyses for determination of dimensions of structural sandwich of minimum weight that will have certain stiffness and load-carrying capabilities. Included is a brief discussion of the resultant minimum weight configurations.

Road networks as collections of minimum cost paths

NASA Astrophysics Data System (ADS)

Wegner, Jan Dirk; Montoya-Zegarra, Javier Alexander; Schindler, Konrad

2015-10-01

We present a probabilistic representation of network structures in images. Our target application is the extraction of urban roads from aerial images. Roads appear as thin, elongated, partially curved structures forming a loopy graph, and this complex layout requires a prior that goes beyond standard smoothness and co-occurrence assumptions. In the proposed model the network is represented as a union of 1D paths connecting distant (super-)pixels. A large set of putative candidate paths is constructed in such a way that they include the true network as much as possible, by searching for minimum cost paths in the foreground (road) likelihood. Selecting the optimal subset of candidate paths is posed as MAP inference in a higher-order conditional random field. Each path forms a higher-order clique with a type of clique potential, which attracts the member nodes of cliques with high cumulative road evidence to the foreground label. That formulation induces a robust PN -Potts model, for which a global MAP solution can be found efficiently with graph cuts. Experiments with two road data sets show that the proposed model significantly improves per-pixel accuracies as well as the overall topological network quality with respect to several baselines.

The geoscience laser altimeter system (GLAS)

NASA Technical Reports Server (NTRS)

Abshire, James B.; Smith, James C.; Schutz, Bob E.

1998-01-01

GLAS is a space-based lidar designed for NASA's Earth Science Enterprise's Icesat Mission. It is being designed to precisely measure the heights of the polar ice sheets, to determine the height profiles of the Earth's land topography, and to profile the vertical structure of clouds and aerosols on a global scale. GLAS will fly on a small dedicated spacecraft in a polar orbit at 598 km altitude with an inclination of 94 degrees. The instrument is being developed to launch in July 2001 and to operate continuously at 40 Hz for a minimum of 3 years with a goal of 5 years.

Global Images of Trapped Ring Current Ions During Main Phase of 17 March 2015 Geomagnetic Storm as Observed by TWINS

NASA Technical Reports Server (NTRS)

Perez, J. D.; Goldstein, J.; McComas, D. J.; Valek, P.; Fok, Mei-Ching; Hwang, Kyoung-Joo

2016-01-01

A unique view of the trapped particles in the inner magnetosphere provided by energetic neutral atom (ENA) imaging is used to observe the dynamics of the spatial structure and the pitch angle anisotropy on a global scale during the last 6 h of the main phase of a large geomagnetic storm (minimum SYM-H 230 nT) that began on 17 March 2015. Ion flux and pressure anisotropy obtained from Two Wide-angle Imaging Neutral-atom Spectrometers (TWINS) ENA images are shown. The ion flux shows two peaks, an inner one at approximately radii 34 RE in the dusk-to-midnight sector and an outer peak at radii 89 RE prior to midnight. The inner peak is relatively stationary during the entire period with some intensification during the final steep decline in SYM-H to its minimum. The outer peak shows the significant temporal variation brightening and dimming and finally disappearing at the end of the main phase. The pressure anisotropy shows the expected perpendicular pitch angles inside of L 6 but shows parallel pitch angles at greater L values. This is interpreted as consistent with pitch angle-dependent drift as modeled in the Tsy05 magnetic field and Comprehensive Inner Magnetosphere-Ionosphere simulations. The TWINS results are compared directly with Radiation Belt Storm Probes Ion Composition Experiment (RBSPICE)-A measurements. Using 15 min snapshots of flux and pressure anisotropy from TWINS along the path of RBSPICE-A during the 6 h focused upon in this study, the essential features displayed in the TWINS global images are supported.

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.

Minimum Essential Requirements and Standards in Medical Education.

ERIC Educational Resources Information Center

Wojtczak, Andrzej; Schwarz, M. Roy

2000-01-01

Reviews the definition of standards in general, and proposes a definition of standards and global minimum essential requirements for use in medical education. Aims to serve as a tool for the improvement of quality and international comparisons of basic medical programs. Explains the IIME (Institute for International Medical Education) project…

Implications of potential future grand solar minimum for ozone layer and climate

NASA Astrophysics Data System (ADS)

Arsenovic, Pavle; Rozanov, Eugene; Anet, Julien; Stenke, Andrea; Schmutz, Werner; Peter, Thomas

2018-03-01

Continued anthropogenic greenhouse gas (GHG) emissions are expected to cause further global warming throughout the 21st century. Understanding the role of natural forcings and their influence on global warming is thus of great interest. Here we investigate the impact of a recently proposed 21st century grand solar minimum on atmospheric chemistry and climate using the SOCOL3-MPIOM chemistry-climate model with an interactive ocean element. We examine five model simulations for the period 2000-2199, following the greenhouse gas concentration scenario RCP4.5 and a range of different solar forcings. The reference simulation is forced by perpetual repetition of solar cycle 23 until the year 2199. This reference is compared with grand solar minimum simulations, assuming a strong decline in solar activity of 3.5 and 6.5 W m-2, respectively, that last either until 2199 or recover in the 22nd century. Decreased solar activity by 6.5 W m-2 is found to yield up to a doubling of the GHG-induced stratospheric and mesospheric cooling. Under the grand solar minimum scenario, tropospheric temperatures are also projected to decrease compared to the reference. On the global scale a reduced solar forcing compensates for at most 15 % of the expected greenhouse warming at the end of the 21st and around 25 % at the end of the 22nd century. The regional effects are predicted to be significant, in particular in northern high-latitude winter. In the stratosphere, the reduction of around 15 % of incoming ultraviolet radiation leads to a decrease in ozone production by up to 8 %, which overcompensates for the anticipated ozone increase due to reduced stratospheric temperatures and an acceleration of the Brewer-Dobson circulation. This, in turn, leads to a delay in total ozone column recovery from anthropogenic halogen-induced depletion, with a global ozone recovery to the pre-ozone hole values happening only upon completion of the grand solar minimum.

Minimum alcohol pricing policies in practice: A critical examination of implementation in Canada.

PubMed

Thompson, Kara; Stockwell, Tim; Wettlaufer, Ashley; Giesbrecht, Norman; Thomas, Gerald

2017-02-01

There is an interest globally in using Minimum Unit Pricing (MUP) of alcohol to promote public health. Canada is the only country to have both implemented and evaluated some forms of minimum alcohol prices, albeit in ways that fall short of MUP. To inform these international debates, we describe the degree to which minimum alcohol prices in Canada meet recommended criteria for being an effective public health policy. We collected data on the implementation of minimum pricing with respect to (1) breadth of application, (2) indexation to inflation and (3) adjustments for alcohol content. Some jurisdictions have implemented recommended practices with respect to minimum prices; however, the full harm reduction potential of minimum pricing is not fully realised due to incomplete implementation. Key concerns include the following: (1) the exclusion of minimum prices for several beverage categories, (2) minimum prices below the recommended minima and (3) prices are not regularly adjusted for inflation or alcohol content. We provide recommendations for best practices when implementing minimum pricing policy.

A parallel implementation of the Wuchty algorithm with additional experimental filters to more thoroughly explore RNA conformational space.

PubMed

Stone, Jonathan W; Bleckley, Samuel; Lavelle, Sean; Schroeder, Susan J

2015-01-01

We present new modifications to the Wuchty algorithm in order to better define and explore possible conformations for an RNA sequence. The new features, including parallelization, energy-independent lonely pair constraints, context-dependent chemical probing constraints, helix filters, and optional multibranch loops, provide useful tools for exploring the landscape of RNA folding. Chemical probing alone may not necessarily define a single unique structure. The helix filters and optional multibranch loops are global constraints on RNA structure that are an especially useful tool for generating models of encapsidated viral RNA for which cryoelectron microscopy or crystallography data may be available. The computations generate a combinatorially complete set of structures near a free energy minimum and thus provide data on the density and diversity of structures near the bottom of a folding funnel for an RNA sequence. The conformational landscapes for some RNA sequences may resemble a low, wide basin rather than a steep funnel that converges to a single structure.

Fast Gaussian kernel learning for classification tasks based on specially structured global optimization.

PubMed

Zhong, Shangping; Chen, Tianshun; He, Fengying; Niu, Yuzhen

2014-09-01

For a practical pattern classification task solved by kernel methods, the computing time is mainly spent on kernel learning (or training). However, the current kernel learning approaches are based on local optimization techniques, and hard to have good time performances, especially for large datasets. Thus the existing algorithms cannot be easily extended to large-scale tasks. In this paper, we present a fast Gaussian kernel learning method by solving a specially structured global optimization (SSGO) problem. We optimize the Gaussian kernel function by using the formulated kernel target alignment criterion, which is a difference of increasing (d.i.) functions. Through using a power-transformation based convexification method, the objective criterion can be represented as a difference of convex (d.c.) functions with a fixed power-transformation parameter. And the objective programming problem can then be converted to a SSGO problem: globally minimizing a concave function over a convex set. The SSGO problem is classical and has good solvability. Thus, to find the global optimal solution efficiently, we can adopt the improved Hoffman's outer approximation method, which need not repeat the searching procedure with different starting points to locate the best local minimum. Also, the proposed method can be proven to converge to the global solution for any classification task. We evaluate the proposed method on twenty benchmark datasets, and compare it with four other Gaussian kernel learning methods. Experimental results show that the proposed method stably achieves both good time-efficiency performance and good classification performance. Copyright © 2014 Elsevier Ltd. All rights reserved.

A stochastic global identification framework for aerospace structures operating under varying flight states

NASA Astrophysics Data System (ADS)

Kopsaftopoulos, Fotis; Nardari, Raphael; Li, Yu-Hung; Chang, Fu-Kuo

2018-01-01

In this work, a novel data-based stochastic "global" identification framework is introduced for aerospace structures operating under varying flight states and uncertainty. In this context, the term "global" refers to the identification of a model that is capable of representing the structure under any admissible flight state based on data recorded from a sample of these states. The proposed framework is based on stochastic time-series models for representing the structural dynamics and aeroelastic response under multiple flight states, with each state characterized by several variables, such as the airspeed, angle of attack, altitude and temperature, forming a flight state vector. The method's cornerstone lies in the new class of Vector-dependent Functionally Pooled (VFP) models which allow the explicit analytical inclusion of the flight state vector into the model parameters and, hence, system dynamics. This is achieved via the use of functional data pooling techniques for optimally treating - as a single entity - the data records corresponding to the various flight states. In this proof-of-concept study the flight state vector is defined by two variables, namely the airspeed and angle of attack of the vehicle. The experimental evaluation and assessment is based on a prototype bio-inspired self-sensing composite wing that is subjected to a series of wind tunnel experiments under multiple flight states. Distributed micro-sensors in the form of stretchable sensor networks are embedded in the composite layup of the wing in order to provide the sensing capabilities. Experimental data collected from piezoelectric sensors are employed for the identification of a stochastic global VFP model via appropriate parameter estimation and model structure selection methods. The estimated VFP model parameters constitute two-dimensional functions of the flight state vector defined by the airspeed and angle of attack. The identified model is able to successfully represent the wing's aeroelastic response under the admissible flight states via a minimum number of estimated parameters compared to standard identification approaches. The obtained results demonstrate the high accuracy and effectiveness of the proposed global identification framework, thus constituting a first step towards the next generation of "fly-by-feel" aerospace vehicles with state awareness capabilities.

30 CFR 250.908 - What are the minimum structural fatigue design requirements?

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 2 2010-07-01 2010-07-01 false What are the minimum structural fatigue design... Platform Approval Program § 250.908 What are the minimum structural fatigue design requirements? (a) API RP... (incorporated by reference as specified in 30 CFR 250.198), requires that the design fatigue life of each joint...

Tracking of white-tailed deer migration by Global Positioning System

USGS Publications Warehouse

Nelson, M.E.; Mech, L.D.; Frame, P.F.

2004-01-01

Based on global positioning system (GPS) radiocollars in northeastern Minnesota, deer migrated 23-45 km in spring during 31-356 h, deviating a maximum 1.6-4.0 km perpendicular from a straight line of travel between their seasonal ranges. They migrated a minimum of 2.1-18.6 km/day over 11-56 h during 2-14 periods of travel. Minimum travel during 1-h intervals averaged 1.5 km/h. Deer paused 1-12 times, averaging 24 h/pause. Deer migrated similar distances in autumn with comparable rates and patterns of travel.

Protein structure prediction with local adjust tabu search algorithm

PubMed Central

2014-01-01

Background Protein folding structure prediction is one of the most challenging problems in the bioinformatics domain. Because of the complexity of the realistic protein structure, the simplified structure model and the computational method should be adopted in the research. The AB off-lattice model is one of the simplification models, which only considers two classes of amino acids, hydrophobic (A) residues and hydrophilic (B) residues. Results The main work of this paper is to discuss how to optimize the lowest energy configurations in 2D off-lattice model and 3D off-lattice model by using Fibonacci sequences and real protein sequences. In order to avoid falling into local minimum and faster convergence to the global minimum, we introduce a novel method (SATS) to the protein structure problem, which combines simulated annealing algorithm and tabu search algorithm. Various strategies, such as the new encoding strategy, the adaptive neighborhood generation strategy and the local adjustment strategy, are adopted successfully for high-speed searching the optimal conformation corresponds to the lowest energy of the protein sequences. Experimental results show that some of the results obtained by the improved SATS are better than those reported in previous literatures, and we can sure that the lowest energy folding state for short Fibonacci sequences have been found. Conclusions Although the off-lattice models is not very realistic, they can reflect some important characteristics of the realistic protein. It can be found that 3D off-lattice model is more like native folding structure of the realistic protein than 2D off-lattice model. In addition, compared with some previous researches, the proposed hybrid algorithm can more effectively and more quickly search the spatial folding structure of a protein chain. PMID:25474708

Alkali-ion microsolvation with benzene molecules.

PubMed

Marques, J M C; Llanio-Trujillo, J L; Albertí, M; Aguilar, A; Pirani, F

2012-05-24

The target of this investigation is to characterize by a recently developed methodology, the main features of the first solvation shells of alkaline ions in nonpolar environments due to aromatic rings, which is of crucial relevance to understand the selectivity of several biochemical phenomena. We employ an evolutionary algorithm to obtain putative global minima of clusters formed with alkali-ions (M(+)) solvated with n benzene (Bz) molecules, i.e., M(+)-(Bz)(n). The global intermolecular interaction has been decomposed in Bz-Bz and in M(+)-Bz contributions, using a potential model based on different decompositions of the molecular polarizability of benzene. Specifically, we have studied the microsolvation of Na(+), K(+), and Cs(+) with benzene molecules. Microsolvation clusters up to n = 21 benzene molecules are involved in this work and the achieved global minimum structures are reported and discussed in detail. We observe that the number of benzene molecules allocated in the first solvation shell increases with the size of the cation, showing three molecules for Na(+) and four for both K(+) and Cs(+). The structure of this solvation shell keeps approximately unchanged as more benzene molecules are added to the cluster, which is independent of the ion. Particularly stable structures, so-called "magic numbers", arise for various nuclearities of the three alkali-ions. Strong "magic numbers" appear at n = 2, 3, and 4 for Na(+), K(+), and Cs(+), respectively. In addition, another set of weaker "magic numbers" (three per alkali-ion) are reported for larger nuclearities.

The Future of US Nuclear Deterrence and the Impact of the Global Zero Movement

DTIC Science & Technology

2013-02-10

The most appealing GZC recommendation is for a de facto minimum deterrence model en route to GZ. To its detriment, however, the GZC proposal relies...difficult to dispute that this path leads, at least eventually, to a minimum deterrence model . It is likely that the US can continue to wield a...instead, a capable, credible deterrent is critical to countering these threats and is especially so in a minimum deterrence model . Two key

Heterogeneity and dynamics of the ligand recognition mode in purine-sensing riboswitches.

PubMed

Jain, Niyati; Zhao, Liang; Liu, John D; Xia, Tianbing

2010-05-04

High-resolution crystal structures and biophysical analyses of purine-sensing riboswitches have revealed that a network of hydrogen bonding interactions appear to be largey responsible for discrimination of cognate ligands against structurally related compounds. Here we report that by using femtosecond time-resolved fluorescence spectroscopy to capture the ultrafast decay dynamics of the 2-aminopurine base as the ligand, we have detected the presence of multiple conformations of the ligand within the binding pockets of one guanine-sensing and two adenine-sensing riboswitches. All three riboswitches have similar conformational distributions of the ligand-bound state. The known crystal structures represent the global minimum that accounts for 50-60% of the population, where there is no significant stacking interaction between the ligand and bases of the binding pocket, but the hydrogen-bonding cage collectively provides an electronic environment that promotes an ultrafast ( approximately 1 ps) charge transfer pathway. The ligand also samples multiple conformations in which it significantly stacks with either the adenine or the uracil bases of the A21-U75 and A52-U22 base pairs that form the ceiling and floor of the binding pocket, respectively, but favors the larger adenine bases. These alternative conformations with well-defined base stacking interactions are approximately 1-1.5 kcal/mol higher in DeltaG degrees than the global minimum and have distinct charge transfer dynamics within the picosecond to nanosecond time regime. Inside the pocket, the purine ligand undergoes dynamic motion on the low nanosecond time scale, sampling the multiple conformations based on time-resolved anisotropy decay dynamics. These results allowed a description of the energy landscape of the bound ligand with intricate details and demonstrated the elastic nature of the ligand recognition mode by the purine-sensing riboswitches, where there is a dynamic balance between hydrogen bonding and base stacking interactions, yielding the high affinity and specificity by the aptamer domain.

Structural Expression of Exo-Anomeric Effect.

PubMed

Alonso, Elena R; Peña, Isabel; Cabezas, Carlos; Alonso, José L

2016-03-03

Structural signatures for exo-anomeric effect have been extracted from the archetypal methyl-β-D-xyloside using broadband Fourier transform microwave spectroscopy combined with laser ablation. Spectrum analysis allows the determination of a set of rotational constants, which has been unequivocally attributed to conformer cc-β-(4)C1 g-, corresponding to the global minimum of the potential energy surface, where the aglycon residue (CH3) orientation contributes to maximization of the exo-anomeric effect. Further analysis allowed the determination of the rs structure, based on the detection of 11 isotopologues--derived from the presence of six (13)C and five (18)O atoms--observed in their natural abundances. The observed glycosidic C1-O1 bond length decrease (1.38 Å) can be interpreted in terms of the exo-anomeric effect. As such, the exo-anomeric effect presents itself as one of the main driving forces controlling the shape of many biologically important oligosaccharides.

Molecular tools for investigating microbial community structure and function in oxygen-deficient marine waters.

PubMed

Hawley, Alyse K; Kheirandish, Sam; Mueller, Andreas; Leung, Hilary T C; Norbeck, Angela D; Brewer, Heather M; Pasa-Tolic, Ljiljana; Hallam, Steven J

2013-01-01

Water column oxygen (O2)-deficiency shapes food-web structure by progressively directing nutrients and energy away from higher trophic levels into microbial community metabolism resulting in fixed nitrogen loss and greenhouse gas production. Although respiratory O2 consumption during organic matter degradation is a natural outcome of a productive surface ocean, global-warming-induced stratification intensifies this process leading to oxygen minimum zone (OMZ) expansion. Here, we describe useful tools for detection and quantification of potential key microbial players and processes in OMZ community metabolism including quantitative polymerase chain reaction primers targeting Marine Group I Thaumarchaeota, SUP05, Arctic96BD-19, and SAR324 small-subunit ribosomal RNA genes and protein extraction methods from OMZ waters compatible with high-resolution mass spectrometry for profiling microbial community structure and functional dynamics. © 2013 Elsevier Inc. All rights reserved.

Structural Expression of Exo-Anomeric Effect

NASA Astrophysics Data System (ADS)

Alonso, E. R.; Peña, Isabel; Cabezas, Carlos; Alonso, José L.

2016-06-01

Structural signatures for exo--anomeric effect have been extracted from the archetypal methyl--β--D--xyloside using broadband Fourier transform microwave spectroscopy combined with laser ablation. Spectrum analysis allows the determination of a set of rotational constants, which has been unequivocally attributed to conformer cc--β-4C1 g-, corresponding to the global minimum of the potential energy surface, where the aglycon residue (CH3) orientation contributes towards maximization of the exo-anomeric effect. Further analysis allowed the determination of the rs structure, based on the detection of eleven isotopologues - derived from the presence of six 13C and five 18O atoms - observed in their natural abundances. The observed glycosidic C1-O1 bond length decrease (1.38 Å) can be interpreted in terms of the exo--anomeric effect. As such, the exo--anomeric effect presents itself as one of the main driving forces controlling the shape of many biologically important oligosaccharides.

Probabilistic Assessment of National Wind Tunnel

NASA Technical Reports Server (NTRS)

Shah, A. R.; Shiao, M.; Chamis, C. C.

1996-01-01

A preliminary probabilistic structural assessment of the critical section of National Wind Tunnel (NWT) is performed using NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) computer code. Thereby, the capabilities of NESSUS code have been demonstrated to address reliability issues of the NWT. Uncertainties in the geometry, material properties, loads and stiffener location on the NWT are considered to perform the reliability assessment. Probabilistic stress, frequency, buckling, fatigue and proof load analyses are performed. These analyses cover the major global and some local design requirements. Based on the assumed uncertainties, the results reveal the assurance of minimum 0.999 reliability for the NWT. Preliminary life prediction analysis results show that the life of the NWT is governed by the fatigue of welds. Also, reliability based proof test assessment is performed.

Dynamical component of seasonal and year-to-year changes in Antarctic and global ozone

NASA Technical Reports Server (NTRS)

Tung, Ka Kit; Yang, HU

1988-01-01

The dynamics of the ozone concetration components of the Antarctic ozone hole as related to seasonal and year-to-year temperature changes in August, September, October, and November during the 1979-1985 period is studied using a zonally averaged model in which all transport fields are fixed by input temperature data. The results suggest that, prior to 1984, both the seasonal and year-to year variability of the zonal-mean Antarctic ozone minimum and the surrounding maximum can be accounted for by temperature dynamics without invoking changes in chemical composition (e.g., chlorine content) or special chemistry. The same dynamical mechanism also accounts for the good simulation of the observed seasonal and latitudinal structure of column ozone in other parts of the world. However, chemical depletion of ozone may have become more important after 1984. The model also appears to underpredict the September ozone decline in years, leading to an underprediction of the recent minimum values in the Antarctic ozone hole.

Analyzing the Magnetopause Internal Structure: New Possibilities Offered by MMS Tested in a Case Study

NASA Astrophysics Data System (ADS)

Rezeau, L.; Belmont, G.; Manuzzo, R.; Aunai, N.; Dargent, J.

2018-01-01

We explore the structure of the magnetopause using a crossing observed by the Magnetospheric Multiscale (MMS) spacecraft on 16 October 2015. Several methods (minimum variance analysis, BV method, and constant velocity analysis) are first applied to compute the normal to the magnetopause considered as a whole. The different results obtained are not identical, and we show that the whole boundary is not stationary and not planar, so that basic assumptions of these methods are not well satisfied. We then analyze more finely the internal structure for investigating the departures from planarity. Using the basic mathematical definition of what is a one-dimensional physical problem, we introduce a new single spacecraft method, called LNA (local normal analysis) for determining the varying normal, and we compare the results so obtained with those coming from the multispacecraft minimum directional derivative (MDD) tool developed by Shi et al. (2005). This last method gives the dimensionality of the magnetic variations from multipoint measurements and also allows estimating the direction of the local normal when the variations are locally 1-D. This study shows that the magnetopause does include approximate one-dimensional substructures but also two- and three-dimensional structures. It also shows that the dimensionality of the magnetic variations can differ from the variations of other fields so that, at some places, the magnetic field can have a 1-D structure although all the plasma variations do not verify the properties of a global one-dimensional problem. A generalization of the MDD tool is proposed.

Swellix: a computational tool to explore RNA conformational space.

PubMed

Sloat, Nathan; Liu, Jui-Wen; Schroeder, Susan J

2017-11-21

The sequence of nucleotides in an RNA determines the possible base pairs for an RNA fold and thus also determines the overall shape and function of an RNA. The Swellix program presented here combines a helix abstraction with a combinatorial approach to the RNA folding problem in order to compute all possible non-pseudoknotted RNA structures for RNA sequences. The Swellix program builds on the Crumple program and can include experimental constraints on global RNA structures such as the minimum number and lengths of helices from crystallography, cryoelectron microscopy, or in vivo crosslinking and chemical probing methods. The conceptual advance in Swellix is to count helices and generate all possible combinations of helices rather than counting and combining base pairs. Swellix bundles similar helices and includes improvements in memory use and efficient parallelization. Biological applications of Swellix are demonstrated by computing the reduction in conformational space and entropy due to naturally modified nucleotides in tRNA sequences and by motif searches in Human Endogenous Retroviral (HERV) RNA sequences. The Swellix motif search reveals occurrences of protein and drug binding motifs in the HERV RNA ensemble that do not occur in minimum free energy or centroid predicted structures. Swellix presents significant improvements over Crumple in terms of efficiency and memory use. The efficient parallelization of Swellix enables the computation of sequences as long as 418 nucleotides with sufficient experimental constraints. Thus, Swellix provides a practical alternative to free energy minimization tools when multiple structures, kinetically determined structures, or complex RNA-RNA and RNA-protein interactions are present in an RNA folding problem.

Technical standing order : airborne supplemental navigation equipment using the global positioning system (GPS)

DOT National Transportation Integrated Search

2001-01-01

This technical standard order (TSO) prescribes the minimum performance standard that airborne supplemental area navigation equipment using the global positioning system (GPS) must meet in order to be identified with the applicable TSO marking. Airbor...

The role of extreme orbits in the global organization of periodic regions in parameter space for one dimensional maps

NASA Astrophysics Data System (ADS)

da Costa, Diogo Ricardo; Hansen, Matheus; Guarise, Gustavo; Medrano-T, Rene O.; Leonel, Edson D.

2016-04-01

We show that extreme orbits, trajectories that connect local maximum and minimum values of one dimensional maps, play a major role in the parameter space of dissipative systems dictating the organization for the windows of periodicity, hence producing sets of shrimp-like structures. Here we solve three fundamental problems regarding the distribution of these sets and give: (i) their precise localization in the parameter space, even for sets of very high periods; (ii) their local and global distributions along cascades; and (iii) the association of these cascades to complicate sets of periodicity. The extreme orbits are proved to be a powerful indicator to investigate the organization of windows of periodicity in parameter planes. As applications of the theory, we obtain some results for the circle map and perturbed logistic map. The formalism presented here can be extended to many other different nonlinear and dissipative systems.

Women's labour and economic globalisation: a participatory workshop created by Alternative Women in Development (Alt-WID).

PubMed

Barton, C; Nazombei, E

2000-03-01

This article describes the aims, methods, materials and topics used in a participatory workshop created by Alternative Women in Development. The organization aims to bridge the gaps in analyzing human rights and economic justice in both North and South from a feminist perspective through a workshop. This workshop considers the varied roles that women play in the global economy and features a series of anecdotes to illustrate the diverse ways in which globalization affects women in all regions worldwide. The workshop runs for a minimum of 3 hours and is structured as follows: introduction; plenary: identifying the human rights of the women; small-group work, plenary: building a group analysis and discussion of alternatives to the existing policies; and individual and plenary evaluations. Furthermore, four anecdotes used at the workshop are presented. Among the outcomes of the workshop included the identification of the problem causes and development of strategies for action.

75 FR 168 - Self-Regulatory Organizations; NYSE Arca, Inc.; Order Approving Proposed Rule Change Amending...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-01-04

... lower the minimum component stock weight requirement from 90% to 70% of the weight of the underlying... component stock trading volumes are determined on a global basis. Finally, as an option for meeting the... minimize potential manipulation. The Commission also believes that the proposed use of minimum notional...

Observational characteristics of the tropopause inversion layer derived from CHAMP/GRACE radio occultations and MOZAIC aircraft data

NASA Astrophysics Data System (ADS)

Schmidt, Torsten; Cammas, Jean-Pierre; Heise, Stefan; Wickert, Jens; Haser, Antonia

2010-05-01

In this study we discuss characteristics of the tropopause inversion layer (TIL) based on two datasets. Temperature measurements from GPS radio occultation (RO) data (CHAMP and GRACE) for the time interval 2001-2009 are used to exhibit seasonal properties of the TIL on a global scale. In agreement with previous studies the vertical structure of the TIL is investigated using the square of the buoyancy frequency N. For the extratropics on both hemispheres N2 has an universal distribution independent from season: a local minimum about 2 km below the lapse rate tropopause height (LRTH), an absolute maximum about 1 km above the LRTH, and a local minimum about 4 km above the LRTH. In the tropics (15°N-15°S) the N2 maximum above the tropopause is 200-300 m higher compared with the extratropics and the local minimum of N2 below the tropopause appears about 4 km below the LRTH. Trace gas measurements onboard commercial aircrafts from 2001-2007 are used as a complementary dataset (MOZAIC program). We demonstrate that the mixing ratio gradients of ozone, carbon monoxide and water vapor are suitable parameters for characterizing the TIL reproducing most of the vertical structure of N2. We also show that the LRTH is strongly correlated with the absolute maxima of ozone and carbon monoxide mixing ratio gradients. Mean deviations of the heights of the absolute maxima of mixing ratio gradients from O3 and CO to the LRTH are (-0.02±1.51) km and (-0.35±1.28) km, respectively.

The constructal law of design and evolution in nature

PubMed Central

Bejan, Adrian; Lorente, Sylvie

2010-01-01

Constructal theory is the view that (i) the generation of images of design (pattern, rhythm) in nature is a phenomenon of physics and (ii) this phenomenon is covered by a principle (the constructal law): ‘for a finite-size flow system to persist in time (to live) it must evolve such that it provides greater and greater access to the currents that flow through it’. This law is about the necessity of design to occur, and about the time direction of the phenomenon: the tape of the design evolution ‘movie’ runs such that existing configurations are replaced by globally easier flowing configurations. The constructal law has two useful sides: the prediction of natural phenomena and the strategic engineering of novel architectures, based on the constructal law, i.e. not by mimicking nature. We show that the emergence of scaling laws in inanimate (geophysical) flow systems is the same phenomenon as the emergence of allometric laws in animate (biological) flow systems. Examples are lung design, animal locomotion, vegetation, river basins, turbulent flow structure, self-lubrication and natural multi-scale porous media. This article outlines the place of the constructal law as a self-standing law in physics, which covers all the ad hoc (and contradictory) statements of optimality such as minimum entropy generation, maximum entropy generation, minimum flow resistance, maximum flow resistance, minimum time, minimum weight, uniform maximum stresses and characteristic organ sizes. Nature is configured to flow and move as a conglomerate of ‘engine and brake’ designs. PMID:20368252

The constructal law of design and evolution in nature.

PubMed

Bejan, Adrian; Lorente, Sylvie

2010-05-12

Constructal theory is the view that (i) the generation of images of design (pattern, rhythm) in nature is a phenomenon of physics and (ii) this phenomenon is covered by a principle (the constructal law): 'for a finite-size flow system to persist in time (to live) it must evolve such that it provides greater and greater access to the currents that flow through it'. This law is about the necessity of design to occur, and about the time direction of the phenomenon: the tape of the design evolution 'movie' runs such that existing configurations are replaced by globally easier flowing configurations. The constructal law has two useful sides: the prediction of natural phenomena and the strategic engineering of novel architectures, based on the constructal law, i.e. not by mimicking nature. We show that the emergence of scaling laws in inanimate (geophysical) flow systems is the same phenomenon as the emergence of allometric laws in animate (biological) flow systems. Examples are lung design, animal locomotion, vegetation, river basins, turbulent flow structure, self-lubrication and natural multi-scale porous media. This article outlines the place of the constructal law as a self-standing law in physics, which covers all the ad hoc (and contradictory) statements of optimality such as minimum entropy generation, maximum entropy generation, minimum flow resistance, maximum flow resistance, minimum time, minimum weight, uniform maximum stresses and characteristic organ sizes. Nature is configured to flow and move as a conglomerate of 'engine and brake' designs.

Solar Effects on Climate and the Maunder Minimum: Minimum Certainty

NASA Technical Reports Server (NTRS)

Rind, David

2003-01-01

The current state of our understanding of solar effects on climate is reviewed. As an example of the relevant issues, the climate during the Maunder Minimum is compared with current conditions in GCM simulations that include a full stratosphere and parameterized ozone response to solar spectral irradiance variability and trace gas changes. The GISS Global Climate/Middle Atmosphere Model coupled to a q-flux/mixed layer model is used for the simulations, which begin in 1500 and extend to the present. Experiments were made to investigate the effect of total versus spectrally-varying solar irradiance changes; spectrally-varying solar irradiance changes on the stratospheric ozone/climate response with both pre-industrial and present trace gases; and the impact on climate and stratospheric ozone of the preindustrial trace gases and aerosols by themselves. The results showed that: (1) the Maunder Minimum cooling relative to today was primarily associated with reduced anthropogenic radiative forcing, although the solar reduction added 40% to the overall cooling. There is no obvious distinguishing surface climate pattern between the two forcings. (2)The global and tropical response was greater than 1 C, in a model with a sensitivity of 1.2 C per W m-2. To reproduce recent low-end estimates would require a sensitivity 1/4 as large. (3) The global surface temperature change was similar when using the total and spectral irradiance prescriptions, although the tropical response was somewhat greater with the former, and the stratospheric response greater with the latter. (4) Most experiments produce a relative negative phase of the NAO/AO during the Maunder Minimum, with both solar and anthropogenic forcing equally capable, associated with the tropical cooling and relative poleward EP flux refraction. (5) A full stratosphere appeared to be necessary for the negative AO/NAO phase, as was the case with this model for global warming experiments, unless the cooling was very large, while the ozone response played a minor role and did not influence surface temperature significantly. (6) Stratospheric ozone was most affected by the difference between present day and preindustrial atmospheric composition and chemistry, with increases in the upper and lower stratosphere during the Maunder Minimum. While the estimated UV reduction led to ozone decreases, this was generally less important than the anthropogenic effect except in the upper middle stratosphere, as judged by two different ozone photochemistry schemes. (7) The effect of the reduced solar irradiance on stratospheric ozone and on climate was similar in Maunder Minimum and current atmospheric conditions.

The comparison of performance by using alternative refrigerant R152a in automobile climate system with different artificial neural network models

NASA Astrophysics Data System (ADS)

Kalkisim, A. T.; Hasiloglu, A. S.; Bilen, K.

2016-04-01

Due to the refrigerant gas R134a which is used in automobile air conditioning systems and has greater global warming impact will be phased out gradually, an alternative gas is being desired to be used without much change on existing air conditioning systems. It is aimed to obtain the easier solution for intermediate values on the performance by creating a Neural Network Model in case of using a fluid (R152a) in automobile air conditioning systems that has the thermodynamic properties close to each other and near-zero global warming impact. In this instance, a network structure giving the most accurate result has been established by identifying which model provides the best education with which network structure and makes the most accurate predictions in the light of the data obtained after five different ANN models was trained with three different network structures. During training of Artificial Neural Network, Quick Propagation, Quasi-Newton, Levenberg-Marquardt and Conjugate Gradient Descent Batch Back Propagation methodsincluding five inputs and one output were trained with various network structures. Over 1500 iterations have been evaluated and the most appropriate model was identified by determining minimum error rates. The accuracy of the determined ANN model was revealed by comparing with estimates made by the Multi-Regression method.

Molecules for materials: germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn(-) (n = 0-6).

PubMed

Li, Qian-Shu; Lü, Rui-Hua; Xie, Yaoming; Schaefer, Henry F

2002-12-01

The GeH(n) (n = 0-4) and Ge(2)H(n) (n = 0-6) systems have been studied systematically by five different density functional methods. The basis sets employed are of double-zeta plus polarization quality with additional s- and p-type diffuse functions, labeled DZP++. For each compound plausible energetically low-lying structures were optimized. The methods used have been calibrated against a comprehensive tabulation of experimental electron affinities (Chemical Reviews 102, 231, 2002). The geometries predicted in this work include yet unknown anionic species, such as Ge(2)H(-), Ge(2)H(2)(-), Ge(2)H(3)(-), Ge(2)H(4)(-), and Ge(2)H(5)(-). In general, the BHLYP method predicts the geometries closest to the few available experimental structures. A number of structures rather different from the analogous well-characterized hydrocarbon radicals and anions are predicted. For example, a vinylidene-like GeGeH(2) (-) structure is the global minimum of Ge(2)H(2) (-). For neutral Ge(2)H(4), a methylcarbene-like HGë-GeH(3) is neally degenerate with the trans-bent H(2)Ge=GeH(2) structure. For the Ge(2)H(4) (-) anion, the methylcarbene-like system is the global minimum. The three different neutral-anion energy differences reported in this research are: the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). For this family of molecules the B3LYP method appears to predict the most reliable electron affinities. The adiabatic electron affinities after the ZPVE correction are predicted to be 2.02 (Ge(2)), 2.05 (Ge(2)H), 1.25 (Ge(2)H(2)), 2.09 (Ge(2)H(3)), 1.71 (Ge(2)H(4)), 2.17 (Ge(2)H(5)), and -0.02 (Ge(2)H(6)) eV. We also reported the dissociation energies for the GeH(n) (n = 1-4) and Ge(2)H(n) (n = 1-6) systems, as well as those for their anionic counterparts. Our theoretical predictions provide strong motivation for the further experimental study of these important germanium hydrides. Copyright 2002 Wiley Periodicals, Inc.

Dengue on islands: a Bayesian approach to understanding the global ecology of dengue viruses.

PubMed

Feldstein, Leora R; Brownstein, John S; Brady, Oliver J; Hay, Simon I; Johansson, Michael A

2015-05-01

Transmission of dengue viruses (DENV), the most common arboviral pathogens globally, is influenced by many climatic and socioeconomic factors. However, the relative contributions of these factors on a global scale are unclear. We randomly selected 94 islands stratified by socioeconomic and geographic characteristics. With a Bayesian model, we assessed factors contributing to the probability of islands having a history of any dengue outbreaks and of having frequent outbreaks. Minimum temperature was strongly associated with suitability for DENV transmission. Islands with a minimum monthly temperature of greater than 14.8°C (95% CI: 12.4-16.6°C) were predicted to be suitable for DENV transmission. Increased population size and precipitation were associated with increased outbreak frequency, but did not capture all of the variability. Predictions for 48 testing islands verified these findings. This analysis clarified two key components of DENV ecology: minimum temperature was the most important determinant of suitability; and endemicity was more likely in areas with high precipitation and large, but not necessarily dense, populations. Wealth and connectivity, in contrast, had no discernable effects. This model adds to our knowledge of global determinants of dengue risk and provides a basis for understanding the ecology of dengue endemicity. © The Author 2015. Published by Oxford University Press on behalf of Royal Society of Tropical Medicine and Hygiene.

On the nature of bonding in binary Be2O2 and Si2O2 clusters: rhombic four-center four-electron π and σ bonds.

PubMed

Wang, Kang; Wang, Ying-Jin; Li, Da-Zhi; Ou, Ting; Zhao, Xiao-Yun; Zhai, Hua-Jin

2016-04-14

The structural and electronic properties and chemical bonding of binary Be2O2 and Si2O2 clusters have been studied using quantum chemical calculations at the B3LYP level. For the Be2O2 cluster, the potential energy surface is probed by unbiased structural searches and the global-minimum structure was established using the B3LYP calculations, complemented by PBE0 and single-point CCSD(T) calculations for top isomers. The perfectly planar D2h Be2O2 ((1)Ag) global minimum is well defined, being at least 3.64 eV lower in energy than alternative structures at the CCSD(T)//B3LYP/aug-cc-pVTZ level. Chemical bonding analyses show that D2h Be2O2 and Si2O2 clusters possess the rhombic four-center four-electron (4c-4e) π bond, that is, the o-bond, a conception derived from electron-deficient boron oxide clusters lately. Furthermore, the Be2O2 and Si2O2 clusters also exhibit rhombic 4c-4e σ bonds, both for the radial and tangential σ frameworks (σr and σt). The σt framework is classified as an o-bond only formally, due to the secondary contribution from the Be/Si s component. The three-fold (π, σr, and σt) o-bonds in Be2O2 and Si2O2 are considered to resemble the three-fold aromaticity in all-metal Al4(2-) dianions. A 4c-4e o-bond makes use of four O 2p electrons, which would otherwise be two lone-pairs, for a delocalized and completely bonding orbital, as well as a residual nonbonding orbital. Three-fold o-bonds thus greatly stabilize the binary Be2O2 and Si2O2 clusters. We anticipate that the bonding concept should be applicable to additional molecular systems, including those with larger heterocyclic rings.

CBe5Hn((n-4)) (n = 2-5): Hydrogen-Stabilized CBe5 Pentagons Containing Planar or Quasi-Planar Pentacoordinate Carbons.

PubMed

Guo, Jin-Chang; Ren, Guang-Ming; Miao, Chang-Qing; Tian, Wen-Juan; Wu, Yan-Bo; Wang, Xiaotai

2015-12-31

The diagonal relationship between beryllium and aluminum and the isoelectronic relationship between BeH unit and Al atom were utilized to design a new series ppC- or quasi-ppC-containing species C5v CBe5H5(+), Cs CBe5H4, C2v CBe5H3(-), and C2v CBe5H2(2-) by replacing the Al atoms in previously reported global minima planar pentacoordinate carbon (ppC) species D5h CAl5(+), C2v CAl4Be, C2v CAl3Be2(-), and C2v CAl2Be3(2-) with BeH units. The three-center two-electron (3c-2e) bonds formed between Be and bridging H atoms were crucial for the stabilization of these ppC species. The natural bond orbital (NBO) and adaptive natural density partitioning (AdNDP) analyses revealed that the central ppCs or quasi-ppCs possess the stable eight electron-shell structures. The AdNDP analyses also disclosed that these species are all 6σ+2π double-aromatic in nature. The aromaticity was proved by the calculated negative nucleus-independent chemical shifts (NICS) values. DFT and high-level CCSD(T) calculations revealed that these ppC- or quasi-ppC species are the global minimum or competitive low-lying local minimum (Cs CBe5H4) on their potential energy surfaces. The Born-Oppenheimer molecular dynamic (BOMD) simulations revealed that the H atoms in C2v CBe5H3(-) and C2v CBe5H2(2-) can easily rotate around the CBe5 cores and the structure of quasi-planar C5v CBe5H5(+) will become the planar structure at room temperature; however, these interesting dynamic behaviors did not indicate the kinetic instability as the basic ppC structures were maintained during the simulations. Therefore, it would be potentially possible to realize these interesting ppC- or quasi-ppc-species in future experiments.

Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers

NASA Astrophysics Data System (ADS)

Voss, Jonathan M.; Fischer, Kaitlyn C.; Garand, Etienne

2018-05-01

We report an isomer specific IR-IR double resonance study of the mass-selected protonated triglycine peptide. Comparison of experimental spectra with calculations reveals the presence of two isomers, with protonation occurring at either the terminal amine site or one of the amide oxygen sites. The amine protonated isomer identified in our experiment contains an atypical cis amide configuration as well as a more typical trans amide. The amide protonated peptide, on the other hand, contains two trans amide moieties. Both isomers are found to be the lowest energy structures for their respective protonation site, but it is unclear, from experiments and calculations, which one is the global minimum. The presence of both in our experiments likely points to kinetic trapping of a higher energy structure. Finally, the observed frequencies of the Nsbnd H and Osbnd H stretch vibrations are used to estimate the hydrogen-bond strengths present in each isomer, accounting for the relative stabilities of these structures.

Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers

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

Voss, Jonathan M.; Fischer, Kaitlyn C.; Garand, Etienne

Here, we report an isomer specific IR-IR double resonance study of the mass-selected protonated triglycine peptide. Comparison of experimental spectra with calculations reveals the presence of two isomers, with protonation occurring at either the terminal amine site or one of the amide oxygen sites. The amine protonated isomer identified in our experiment contains an atypical cis amide configuration as well as a more typical trans amide. The amide protonated peptide, on the other hand, contains two trans amide moieties. Both isomers are found to be the lowest energy structures for their respective protonation site, but it is unclear, from experimentsmore » and calculations, which one is the global minimum. The presence of both in our experiments likely points to kinetic trapping of a higher energy structure. Lastly, the observed frequencies of the NH and OH stretch vibrations are used to estimate the hydrogen-bond strengths present in each isomer, accounting for the relative stabilities of these structures.« less

Revealing the structure of isolated peptides: IR-IR predissociation spectroscopy of protonated triglycine isomers

DOE PAGES

Voss, Jonathan M.; Fischer, Kaitlyn C.; Garand, Etienne

2018-03-08

Here, we report an isomer specific IR-IR double resonance study of the mass-selected protonated triglycine peptide. Comparison of experimental spectra with calculations reveals the presence of two isomers, with protonation occurring at either the terminal amine site or one of the amide oxygen sites. The amine protonated isomer identified in our experiment contains an atypical cis amide configuration as well as a more typical trans amide. The amide protonated peptide, on the other hand, contains two trans amide moieties. Both isomers are found to be the lowest energy structures for their respective protonation site, but it is unclear, from experimentsmore » and calculations, which one is the global minimum. The presence of both in our experiments likely points to kinetic trapping of a higher energy structure. Lastly, the observed frequencies of the NH and OH stretch vibrations are used to estimate the hydrogen-bond strengths present in each isomer, accounting for the relative stabilities of these structures.« less

Turbulence, selective decay, and merging in the SSX plasma wind tunnel

NASA Astrophysics Data System (ADS)

Gray, Tim; Brown, Michael; Flanagan, Ken; Werth, Alexandra; Lukin, V.

2012-10-01

A helical, relaxed plasma state has been observed in a long cylindrical volume. The cylinder has dimensions L = 1 m and R = 0.08 m. The cylinder is long enough so that the predicted minimum energy state is a close approximation to the infinite cylinder solution. The plasma is injected at v >=50 km/s by a coaxial magnetized plasma gun located at one end of the cylindrical volume. Typical plasma parameters are Ti= 25 eV, ne>=10^15 cm-3, and B = 0.25 T. The relaxed state is rapidly attained in 1--2 axial Alfv'en times after initiation of the plasma. Magnetic data is favorably compared with an analytical model. Magnetic data exhibits broadband fluctuations of the measured axial modes during the formation period. The broadband activity rapidly decays as the energy condenses into the lowest energy mode, which is in agreement to the minimum energy eigenstate of ∇xB = λB. While the global structure roughly corresponds to the minimum energy eigenstate for the wind tunnel geometry, the plasma is high beta (β= 0.5) and does not have a flat λ profile. Merging of two plasmoids in this configuration results in noticeably more dynamic activity compared to a single plasmoid. These episodes of activity exhibit s

Analysis and sizing of Mars aerobrake structure

NASA Technical Reports Server (NTRS)

Raju, I. S.; Craft, W. J.

1993-01-01

A cone-sphere aeroshell structure for aerobraking into Martian atmosphere is studied. Using this structural configuration, a space frame load-bearing structure is proposed. To generate this structure efficiently and to perform a variety of studies of several configurations, a mesh generator that utilizes only a few configurational parameters is developed. A finite element analysis program that analyzes space frame structures was developed. A sizing algorithm that arrives at a minimum mass configuration was developed and integrated into the finite element analysis program. A typical 135-ft-diam aerobrake configuration was analyzed and sized. The minimum mass obtained in this study using high modulus graphite/epoxy composite material members is compared with the masses obtained from two other aerobrake structures using lightweight erectable tetrahedral truss and part-spherical truss configurations. Excellent agreement for the minimum mass was obtained with the three different aerobrake structures. Also, the minimum mass using the present structure was obtained when the supports were not at the base but at about 75 percent of the base diameter.

Dynamical behavior of Borospherene: A Nanobubble

PubMed Central

Martínez-Guajardo, Gerardo; Luis Cabellos, José; Díaz-Celaya, Andres; Pan, Sudip; Islas, Rafael; Chattaraj, Pratim K.; Heine, Thomas; Merino, Gabriel

2015-01-01

The global minimum structure of borospherene (B40) is a cage, comprising two hexagonal and four heptagonal rings. Born-Oppenheimer Molecular Dynamics simulations show that continuous conversions in between six and seven membered rings take place. The activation energy barrier for such a transformation is found to be 14.3 kcal·mol−1. The completely delocalized σ- and π-frameworks, as well as the conservation of the bonding pattern during rearrangement, facilitate the dynamical behavior of B40. B40 is predicted to act as a support-free spherical two-dimensional liquid at moderate temperature. In other words, B40 could be called as a nanobubble. PMID:26096039

The Lunar Crust: Global Structure and Signature of Major Basins

NASA Technical Reports Server (NTRS)

Neumann, Gregory A.; Zuber, Maria T.; Smith, David E.; Lemoine, Frank G.

1996-01-01

New lunar gravity and topography data from the Clementine Mission provide a global Bouguer anomaly map corrected for the gravitational attraction of mare fill in mascon basins. Most of the gravity signal remaining after corrections for the attraction of topography and mare fill can be attributed to variations in depth to the lunar Moho and therefore crustal thickness. The large range of global crustal thickness (approx. 20-120 km) is indicative of major spatial variations in melting of the lunar exterior and/or significant impact-related redistribution. The 6l-km average crustal thickness, constrained by a depth-to-Moho measured during the Apollo 12 and 14 missions, is preferentially distributed toward the farside, accounting for much of the offset in center-of-figure from the center-of-mass. While the average farside thickness is 12 km greater than the nearside, the distribution is nonuniform, with dramatic thinning beneath the farside, South Pole-Aitken basin. With the global crustal thickness map as a constraint, regional inversions of gravity and topography resolve the crustal structure of major mascon basins to half wavelengths of 150 km. In order to yield crustal thickness maps with the maximum horizontal resolution permitted by the data, the downward continuation of the Bouguer gravity is stabilized by a three- dimensional, minimum-slope and curvature algorithm. Both mare and non-mare basins are characterized by a central upwarped moho that is surrounded by rings of thickened crust lying mainly within the basin rims. The inferred relief at this density interface suggests a deep structural component to the surficial features of multiring lunar impact basins. For large (greater than 300 km diameter) basins, moho relief appears uncorrelated with diameter, but is negatively correlated with basin age. In several cases, it appears that the multiring structures were out of isostatic equilibrium prior to mare emplacement, suggesting that the lithosphere was strong enough to maintain their state of stress to the present.

TAP score: torsion angle propensity normalization applied to local protein structure evaluation

PubMed Central

Tosatto, Silvio CE; Battistutta, Roberto

2007-01-01

Background Experimentally determined protein structures may contain errors and require validation. Conformational criteria based on the Ramachandran plot are mainly used to distinguish between distorted and adequately refined models. While the readily available criteria are sufficient to detect totally wrong structures, establishing the more subtle differences between plausible structures remains more challenging. Results A new criterion, called TAP score, measuring local sequence to structure fitness based on torsion angle propensities normalized against the global minimum and maximum is introduced. It is shown to be more accurate than previous methods at estimating the validity of a protein model in terms of commonly used experimental quality parameters on two test sets representing the full PDB database and a subset of obsolete PDB structures. Highly selective TAP thresholds are derived to recognize over 90% of the top experimental structures in the absence of experimental information. Both a web server and an executable version of the TAP score are available at . Conclusion A novel procedure for energy normalization (TAP) has significantly improved the possibility to recognize the best experimental structures. It will allow the user to more reliably isolate problematic structures in the context of automated experimental structure determination. PMID:17504537

Diazotroph community structure in the deep oxygen minimum zone of the Costa Rica Dome.

PubMed

Cheung, Shunyan; Xia, Xiaomin; Guo, Cui; Liu, Hongbin

2016-03-01

Oxygen minimum zones (OMZs), characterized by depleted dissolved oxygen concentration in the intermediate depth of the water column, are predicted to expand under the influence of global warming. Recent studies in the Eastern Tropical South Pacific Ocean and Arabian Sea have reported that heterotrophic nitrogen fixation is active in the OMZs. In this study, we investigated the community structure of diazotrophs in the OMZ of the Costa Rica Dome (CRD) upwelling region in the Eastern Tropical North Pacific Ocean, using 454-pyrosequencing of nifH gene amplicons. Comparing diazotroph assemblages in different depth strata of the OMZ (200-1000 m in depth), we found a unique diazotroph community in the OMZ core, which was mainly dominated by methanotroph-like diazotrophs, suggesting a potential coupling of nitrogen cycle and methane assimilation. In addition, some OTUs revealed in this study, especially those belonging to the large sub-cluster Vibrio diazotrophicus , were reported to be abundant and expressing the nifH gene in other OMZs. Our results suggest that the unique hydrographic conditions in OMZs may support similar assemblages of diazotrophs, and heterotrophic nitrogen fixation could also be occurring in our studied region. Our study provides the first insight into the composition and distribution of putative diazotrophs in the CRD OMZ.

Optimization of composite box-beam structures including effects of subcomponent interactions

NASA Technical Reports Server (NTRS)

Ragon, Scott A.; Guerdal, Zafer; Starnes, James H., Jr.

1995-01-01

Minimum mass designs are obtained for a simple box beam structure subject to bending, torque and combined bending/torque load cases. These designs are obtained subject to point strain and linear buckling constraints. The present work differs from previous efforts in that special attention is payed to including the effects of subcomponent panel interaction in the optimal design process. Two different approaches are used to impose the buckling constraints. When the global approach is used, buckling constraints are imposed on the global structure via a linear eigenvalue analysis. This approach allows the subcomponent panels to interact in a realistic manner. The results obtained using this approach are compared to results obtained using a traditional, less expensive approach, called the local approach. When the local approach is used, in-plane loads are extracted from the global model and used to impose buckling constraints on each subcomponent panel individually. In the global cases, it is found that there can be significant interaction between skin, spar, and rib design variables. This coupling is weak or nonexistent in the local designs. It is determined that weight savings of up to 7% may be obtained by using the global approach instead of the local approach to design these structures. Several of the designs obtained using the linear buckling analysis are subjected to a geometrically nonlinear analysis. For the designs which were subjected to bending loads, the innermost rib panel begins to collapse at less than half the intended design load and in a mode different from that predicted by linear analysis. The discrepancy between the predicted linear and nonlinear responses is attributed to the effects of the nonlinear rib crushing load, and the parameter which controls this rib collapse failure mode is shown to be the rib thickness. The rib collapse failure mode may be avoided by increasing the rib thickness above the value obtained from the (linear analysis based) optimizer. It is concluded that it would be necessary to include geometric nonlinearities in the design optimization process if the true optimum in this case were to be found.

The Existence of a Designer Al=Al Double Bond in the LiAl2 H4- Cluster Formed by Electronic Transmutation.

PubMed

Lundell, Katie A; Zhang, Xinxing; Boldyrev, Alexander I; Bowen, Kit H

2017-12-22

The Al=Al double bond is elusive in chemistry. Herein we report the results obtained via combined photoelectron spectroscopy and ab initio studies of the LiAl 2 H 4 - cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl 2 H 4 - cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si 2 H 4 , demonstrating a successful example of the transmutation of Al atoms into Si atoms by electron donation. Theoretical simulations of the photoelectron spectrum discovered the coexistence of two isomers in the ion beam, including the one with the Al=Al double bond. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microsolvation of the potassium ion with aromatic rings: comparison between hexafluorobenzene and benzene.

PubMed

Marques, J M C; Llanio-Trujillo, J L; Albertí, M; Aguilar, A; Pirani, F

2013-08-22

We employ a recently developed methodology to study structural and energetic properties of the first solvation shells of the potassium ion in nonpolar environments due to aromatic rings, which is important to understand the selectivity of several biochemical phenomena. Our evolutionary algorithm is used in the global optimization study of clusters formed of K(+) solvated with hexafluorobenzene (HFBz) molecules. The global intermolecular interaction for these clusters has been decomposed in HFBz-HFBz and in K(+)-HFBz contributions, using a potential model based on different decompositions of the molecular polarizability of hexafluorobenzene. Putative global minimum structures of microsolvation clusters up to 21 hexafluorobenzene molecules were obtained and compared with the analogous K(+)-benzene clusters reported in our previous work (J. Phys. Chem. A 2012, 116, 4947-4956). We have found that both K(+)-(Bz)n and K(+)-(HFBz)n clusters show a strong magic number around the closure of the first solvation shell. Nonetheless, all K(+)-benzene clusters have essentially the same first solvation shell geometry with four solvent molecules around the ion, whereas the corresponding one for K(+)-(HFBz)n is completed with nine HFBz species, and its structural motif varies as n increases. This is attributed to the ion-solvent interaction that has a larger magnitude for K(+)-Bz than in the case of K(+)-HFBz. In addition, the ability of having more HFBz than Bz molecules around K(+) in the first solvation shell is intimately related to the inversion in the sign of the quadrupole moment of the two solvent species, which leads to a distinct ion-solvent geometry of approach.

Human rights in occupational therapy education: A step towards a more occupationally just global society.

PubMed

Crawford, Emma; Aplin, Tammy; Rodger, Sylvia

2017-04-01

Education on human rights will place occupational therapists in a strong position to address societal inequities that limit occupational engagement for many client groups. The imminent changes to the Minimum Standard for the Education of Occupational Therapists engender efforts towards social change and will require university-level human rights education. This education might enhance the profession's influence on disadvantaging social structures in order to effect social change. To contribute to the evidence base for social change education in occupational therapy, this research aims to understand the knowledge, skills, confidence and learning experiences of occupational therapy students who completed a human rights course. Final year occupational therapy students responded to questionnaires which included listing human rights, a human rights scale measuring knowledge and confidence for working towards human rights, and open questions. Numbers of rights listed, knowledge scores and confidence scores were calculated. Responses to the open questions were thematically analysed. After completing a human rights course, students had good knowledge and moderate confidence to work with human rights. Three themes were identified including 'learning about human rights', 'learning about structural, societal and global perspectives on occupational engagement' and 'learning how occupational therapists can work with groups, communities and populations: becoming articulate and empowered'. Human rights education fosters the development of occupational therapists who are skilled, knowledgeable, confident and empowered to address occupational injustices, according to these research findings. To develop a more occupationally just global society, education that considers iniquitous social structures and human rights is necessary. © 2016 Occupational Therapy Australia.

Approximate Analysis for Interlaminar Stresses in Composite Structures with Thickness Discontinuities

NASA Technical Reports Server (NTRS)

Rose, Cheryl A.; Starnes, James H., Jr.

1996-01-01

An efficient, approximate analysis for calculating complete three-dimensional stress fields near regions of geometric discontinuities in laminated composite structures is presented. An approximate three-dimensional local analysis is used to determine the detailed local response due to far-field stresses obtained from a global two-dimensional analysis. The stress results from the global analysis are used as traction boundary conditions for the local analysis. A generalized plane deformation assumption is made in the local analysis to reduce the solution domain to two dimensions. This assumption allows out-of-plane deformation to occur. The local analysis is based on the principle of minimum complementary energy and uses statically admissible stress functions that have an assumed through-the-thickness distribution. Examples are presented to illustrate the accuracy and computational efficiency of the local analysis. Comparisons of the results of the present local analysis with the corresponding results obtained from a finite element analysis and from an elasticity solution are presented. These results indicate that the present local analysis predicts the stress field accurately. Computer execution-times are also presented. The demonstrated accuracy and computational efficiency of the analysis make it well suited for parametric and design studies.

Blind Channel Equalization Using Constrained Generalized Pattern Search Optimization and Reinitialization Strategy

NASA Astrophysics Data System (ADS)

Zaouche, Abdelouahib; Dayoub, Iyad; Rouvaen, Jean Michel; Tatkeu, Charles

2008-12-01

We propose a global convergence baud-spaced blind equalization method in this paper. This method is based on the application of both generalized pattern optimization and channel surfing reinitialization. The potentially used unimodal cost function relies on higher- order statistics, and its optimization is achieved using a pattern search algorithm. Since the convergence to the global minimum is not unconditionally warranted, we make use of channel surfing reinitialization (CSR) strategy to find the right global minimum. The proposed algorithm is analyzed, and simulation results using a severe frequency selective propagation channel are given. Detailed comparisons with constant modulus algorithm (CMA) are highlighted. The proposed algorithm performances are evaluated in terms of intersymbol interference, normalized received signal constellations, and root mean square error vector magnitude. In case of nonconstant modulus input signals, our algorithm outperforms significantly CMA algorithm with full channel surfing reinitialization strategy. However, comparable performances are obtained for constant modulus signals.

Identification of inelastic parameters based on deep drawing forming operations using a global-local hybrid Particle Swarm approach

NASA Astrophysics Data System (ADS)

Vaz, Miguel; Luersen, Marco A.; Muñoz-Rojas, Pablo A.; Trentin, Robson G.

2016-04-01

Application of optimization techniques to the identification of inelastic material parameters has substantially increased in recent years. The complex stress-strain paths and high nonlinearity, typical of this class of problems, require the development of robust and efficient techniques for inverse problems able to account for an irregular topography of the fitness surface. Within this framework, this work investigates the application of the gradient-based Sequential Quadratic Programming method, of the Nelder-Mead downhill simplex algorithm, of Particle Swarm Optimization (PSO), and of a global-local PSO-Nelder-Mead hybrid scheme to the identification of inelastic parameters based on a deep drawing operation. The hybrid technique has shown to be the best strategy by combining the good PSO performance to approach the global minimum basin of attraction with the efficiency demonstrated by the Nelder-Mead algorithm to obtain the minimum itself.

A thermosphere-ionosphere-mesosphere-electrodynamic general circulation model (time-GCM): Equinox solar cycle minimum simulations (30-500 km)

NASA Technical Reports Server (NTRS)

Roble, R. G.; Ridley, E. C.

1994-01-01

A new simulation model of the mesosphere, thermosphere, and ionosphere with coupled electrodynamics has been developed and used to calculate the global circulation, temperature and compositional structure between 30-500 km for equinox, solar cycle minimum, geomagnetic quiet conditions. The model incorporates all of the features of the National Center for Atmospheric Research (NCAR) thermosphere-ionosphere- electrodynamics general circulation model (TIE-GCM) but the lower boundary has been extended downward from 97 to 30 km (10 mb) and it includes the physical and chemical processes appropriate for the mesosphere and upper stratosphere. The first simulation used Rayleigh friction to represent gravity wave drag in the middle atmosphere and although it was able to close the mesospheric jets it severely damped the diurnal tide. Reduced Rayleigh friction allowed the tide to penetrate to thermospheric heights but did not close the jets. A gravity wave parameterization developed by Fritts and Lu (1993) allows both features to exist simultaneously with the structure of tides and mean flow dependent upon the strength of the gravity wave source. The model calculates a changing dynamic structure with the mean flow and diurnal tide dominant in the mesosphere, the in-situ generated semi-diurnal tide dominating the lower thermosphere and an in-situ generated diurnal tide in the upper thermosphere. The results also show considerable interaction between dynamics and composition, especially atomic oxygen between 85 and 120 km.

Identification of Arbitrary Zonation in Groundwater Parameters using the Level Set Method and a Parallel Genetic Algorithm

NASA Astrophysics Data System (ADS)

Lei, H.; Lu, Z.; Vesselinov, V. V.; Ye, M.

2017-12-01

Simultaneous identification of both the zonation structure of aquifer heterogeneity and the hydrogeological parameters associated with these zones is challenging, especially for complex subsurface heterogeneity fields. In this study, a new approach, based on the combination of the level set method and a parallel genetic algorithm is proposed. Starting with an initial guess for the zonation field (including both zonation structure and the hydraulic properties of each zone), the level set method ensures that material interfaces are evolved through the inverse process such that the total residual between the simulated and observed state variables (hydraulic head) always decreases, which means that the inversion result depends on the initial guess field and the minimization process might fail if it encounters a local minimum. To find the global minimum, the genetic algorithm (GA) is utilized to explore the parameters that define initial guess fields, and the minimal total residual corresponding to each initial guess field is considered as the fitness function value in the GA. Due to the expensive evaluation of the fitness function, a parallel GA is adapted in combination with a simulated annealing algorithm. The new approach has been applied to several synthetic cases in both steady-state and transient flow fields, including a case with real flow conditions at the chromium contaminant site at the Los Alamos National Laboratory. The results show that this approach is capable of identifying the arbitrary zonation structures of aquifer heterogeneity and the hydrogeological parameters associated with these zones effectively.

DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties

NASA Astrophysics Data System (ADS)

Sienkiewicz-Gromiuk, Justyna

2018-01-01

The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state. The detailed vibrational interpretation of experimental infrared and Raman bands was performed on the basis of theoretically simulated ESFF-scaled wavenumbers calculated for the monomer and dimer structures of Hbta. The electronic characteristics of Hbta is also presented in terms of Mulliken atomic charges, frontier molecular orbitals and global reactivity descriptors. Additionally, the MEP and ESP surfaces were computed to predict coordination sites for potential metal complex formation.

Structures of 38-atom gold-platinum nanoalloy clusters

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

Ong, Yee Pin; Yoon, Tiem Leong; Lim, Thong Leng

2015-04-24

Bimetallic nanoclusters, such as gold-platinum nanoclusters, are nanomaterials promising wide range of applications. We perform a numerical study of 38-atom gold-platinum nanoalloy clusters, Au{sub n}Pt{sub 38−n} (0 ≤ n ≤ 38), to elucidate the geometrical structures of these clusters. The lowest-energy structures of these bimetallic nanoclusters at the semi-empirical level are obtained via a global-minimum search algorithm known as parallel tempering multi-canonical basin hopping plus genetic algorithm (PTMBHGA), in which empirical Gupta many-body potential is used to describe the inter-atomic interactions among the constituent atoms. The structures of gold-platinum nanoalloy clusters are predicted to be core-shell segregated nanoclusters. Gold atomsmore » are observed to preferentially occupy the surface of the clusters, while platinum atoms tend to occupy the core due to the slightly smaller atomic radius of platinum as compared to gold’s. The evolution of the geometrical structure of 38-atom Au-Pt clusters displays striking similarity with that of 38-atom Au-Cu nanoalloy clusters as reported in the literature.« less

Structural and functional study of the nematode community from the Indian western continental margin with reference to habitat heterogeneity and oxygen minimum zone

NASA Astrophysics Data System (ADS)

Singh, R.; Ingole, B. S.

2015-07-01

We studied patterns of nematode distribution along the western Indian continental margin to determine the influence of habitat heterogeneity and oxygen minimum on the community's taxonomic and functional structure. A single transect, perpendicular to the coast at 14° N latitude was sampled from 34 to 2546 m depth for biological and environmental variables during August 2007. Nematodes were identified to species and classified according to biological/functional traits. A total of 110 nematode species belonging to 24 families were found along the transect. Mean nematode density was higher on the shelf (176 ind 10 cm-2, 34 m depth) than on the slope (124 ind 10 cm-2) or in the basin 62.9 ind 10 cm-2). Across the entire study area, the dominant species were Terschellingia longicaudata, (15.2 %), Desmodora sp 1, Sphaerolaimus gracilis, and Theristus ensifer; their maximum density was at shelf stations. Multidimensional scaling ordination (nMDS) of the nematode species abundance data indicated the effect of different zones (ANOSIM; Global R = 0.607; P = 0.028), but it was not the same in case of functional traits. Only seven species were found exclusively in the oxygen minimum zone: Pselionema sp 1, Choanolaimus sp 2, Halichoanolaimus sp 1, Cobbia dentata, Daptonema sp 1, Trissonchulus sp 1, and Minolaimus sp 1. Moreover, in our study, species diversity was higher on the shelf than on the slope or in the basin. The distinctive features of all three zones as based on nematofaunal abundance were also reflected in the functional traits (feeding types, body shape, tail shape, and life history strategy). Correlation with a number of environmental variables indicated that food quality (measured as the organic carbon content and chlorophyll content) and oxygen level were the major factors that influenced the nematode community (structural and functional).

Characterizing 3D Vegetation Structure from Space: Mission Requirements

NASA Technical Reports Server (NTRS)

Hall, Forrest G.; Bergen, Kathleen; Blair, James B.; Dubayah, Ralph; Houghton, Richard; Hurtt, George; Kellndorfer, Josef; Lefsky, Michael; Ranson, Jon; Saatchi, Sasan;

Quantitative assessment of the relationship between biomarker content and biomass in marine phytoplankton in responses to temperature and nutrient supply ratio changes

NASA Astrophysics Data System (ADS)

Ding, Y.; Chen, X.; Bi, R.; Zhang, L. H.; Li, L.; Zhao, M.

2016-12-01

Alkenones and sterols are useful biomarkers to construct past productivity and community structure changes in aquatic environments. Until now, the quantitative relationship between biomarker content and biomass in marine phytoplankton remains understudied, which hinders the quantitative reconstruction of ocean changes. In this study, we carried out laboratory culture experiments to determine the quantitative relationship between biomarker content and biomass under three temperatures (15°, 20° and 25°) and three N:P supply ratios (N:P=10:1, 24:1 and 63:1 mol mol-1) for three common phytoplankton groups, diatoms (Phaeodactylum tricornutum Bohlin, Skeletonema costatum, Chaetoceros muelleri), dinoflagellates (Karenia mikimotoi, Prorocentrum donghaiense, Prorocentrum minimum), and coccolithophores (Emiliania huxleyi). Alkenones were only detected in E. huxleyiand dinosterol was only detected in dinoflagellates, confirming that they are the biomarkers for these two groups of phytoplankton, respectively. Brassicasterol was detected in all three groups of phytoplankton, but its content was higher in diatoms, suggesting that it is still a useful biomarker for diatoms. Cell-normalized alkenone content (pg/cell) increases with increasing growth temperature by up to 30%; while the effect of nutrients on alkenone content is minimum. On the other hand, cell-normalized dinosterol content is not temperature dependent, but it is strongly affected by nutrient ratio changes. The effects of temperature and nutrients on cell-normalized brassicasterol content are phytoplankton dependent. For diatoms, the temperature effect is minimum while the nutrient effect is significant but also varies with temperatures. Our results have strong implications for understanding how different phytoplankton respond to global changes, and for more quantitative reconstruction of past productivity and community structure changes using these biomarkers.

Planar CoB18- Cluster: a New Motif for - and Metallo-Borophenes

NASA Astrophysics Data System (ADS)

Chen, Teng-Teng; Jian, Tian; Lopez, Gary; Li, Wan-Lu; Chen, Xin; Li, Jun; Wang, Lai-Sheng

2016-06-01

Combined Photoelectron Spectroscopy (PES) and theoretical calculations have found that anion boron clusters (Bn-) are planar and quasi-planar up to B25-. Recent works show that anion pure boron clusters continued to be planar at B27-,B30-,B35- and B36-. B35- and B36- provide the first experimental evidence for the viability of the two-dimensional (2D) boron sheets (Borophene). The 2D to three-dimensional (3D) transitions are shown to happen at B40-,B39- and B28-, which possess cage-like structures. These fullerene-like boron cage clusters are named as Borospherene. Recently, borophenes or similar structures are claimed to be synthesized by several groups. Following an electronic design principle, a series of transition-metal-doped boron clusters (M©Bn-, n=8-10) are found to possess the monocyclic wheel structures. Meanwhile, CoB12- and RhB12- are revealed to adopt half-sandwich-type structures with the quasi-planar B12 moiety similar to the B12- cluster. Very lately, we show that the CoB16- cluster possesses a highly symmetric Cobalt-centered drum-like structure, with a new record of coordination number at 16. Here we report the CoB18- cluster to possess a unique planar structure, in which the Co atom is doped into the network of a planar boron cluster. PES reveals that the CoB18- cluster is a highly stable electronic system with the first adiabatic detachment energy (ADE) at 4.0 eV. Global minimum searches along with high-level quantum calculations show the global minimum for CoB18- is perfectly planar and closed shell (1A1) with C2v symmetry. The Co atom is bonded with 7 boron atoms in the closest coordination shell and the other 11 boron atoms in the outer coordination shell. The calculated vertical detachment energy (VDE) values match quite well with our experimental results. Chemical bonding analysis by the Adaptive Natural Density Partitioning (AdNDP) method shows the CoB18- cluster is π-aromatic with four 4-centered-2-electron (4c-2e) π bonds and one 19-centered-2-electron (19c-2e) π bond, 10 π electrons in total. This perfectly planar structure reveals the viability of creating a new class of hetero-borophenes and metallo-borophenes by doping metal atoms into the plane of monolayer boron atoms. This gives a new approach to design perspective hetero-borophenes and metallo-borophenes materials with tunable chemical, magnetic and optical properties.

Cation-Size-Dependent Conformational Locking of Glutamic Acid by Alkali Ions: Infrared Photodissociation Spectroscopy of Cryogenic Ions.

PubMed

Klyne, Johanna; Bouchet, Aude; Ishiuchi, Shun-Ichi; Fujii, Masaaki; Dopfer, Otto

2018-03-01

Consolidated knowledge of conformation and stability of amino acids and their clusters is required to understand their biochemical recognition. Often, alkali ions interact with amino acids and proteins. Herein, infrared photodissociation (IRPD) spectra of cryogenic metalated glutamic acid ions (GluM + , M = Li-Cs) are systematically analyzed in the isomer-specific fingerprint and XH stretch ranges (1100-1900, 2600-3600 cm -1 ) to provide a direct measure for cation-size-dependent conformational locking. GluM + ions are generated by electrospray ionization and cooled down to 15 K in a cryogenic quadrupole ion trap. The assignment of the IRPD spectra is supported by density functional theory calculations at the dispersion-corrected B3LYP-D3/aug-cc-pVTZ level. In the global minimum of GluM + , the flexibility of Glu is strongly reduced by the formation of rigid ionic CO···M + ···OC metal bridges, corresponding to charge solvation. The M + binding energy decreases monotonically with increasing cation size from D 0 = 314 to 119 kJ/mol for Li-Cs. Whereas for Li and Na only the global minimum of GluM + is observed, for K-Cs at least three isomers exist at cryogenic temperature. The IRPD spectra of cold GluM + ions are compared to IR multiple-photon dissociation spectra measured at room temperature. Furthermore, we elucidate the differences of the impact of protonation and metalation on the structure and conformational locking of Glu.

Multidisciplinary tailoring of hot composite structures

NASA Technical Reports Server (NTRS)

Singhal, Surendra N.; Chamis, Christos C.

1993-01-01

A computational simulation procedure is described for multidisciplinary analysis and tailoring of layered multi-material hot composite engine structural components subjected to simultaneous multiple discipline-specific thermal, structural, vibration, and acoustic loads. The effect of aggressive environments is also simulated. The simulation is based on a three-dimensional finite element analysis technique in conjunction with structural mechanics codes, thermal/acoustic analysis methods, and tailoring procedures. The integrated multidisciplinary simulation procedure is general-purpose including the coupled effects of nonlinearities in structure geometry, material, loading, and environmental complexities. The composite material behavior is assessed at all composite scales, i.e., laminate/ply/constituents (fiber/matrix), via a nonlinear material characterization hygro-thermo-mechanical model. Sample tailoring cases exhibiting nonlinear material/loading/environmental behavior of aircraft engine fan blades, are presented. The various multidisciplinary loads lead to different tailored designs, even those competing with each other, as in the case of minimum material cost versus minimum structure weight and in the case of minimum vibration frequency versus minimum acoustic noise.

Atlantic Tropical Cyclogenetic Processes during SOP-3 NAMMA in the GEOS-5 Global Data Assimilation and Forecast System

NASA Technical Reports Server (NTRS)

Reale, Oreste; Lau, William K.; Kim, Kyu-Myong; Brin, Eugenia

2009-01-01

This article investigates the role of the Saharan Air Layer (SAL) in tropical cyclogenetic processes associated with a non-developing and a developing African easterly wave observed during the Special Observation Period (SOP-3) phase of the 2006 NASA African Monsoon Multidisciplinary Analyses (NAMMA). The two waves are chosen because both interact heavily with Saharan air. A global data assimilation and forecast system, the NASA GEOS-5, is being run to produce a set of high-quality global analyses, inclusive of all observations used operationally but with denser satellite information. In particular, following previous works by the same Authors, the quality-controlled data from the Atmospheric Infrared Sounder (AIRS) used to produce these analyses have a better coverage than the one adopted by operational centers. From these improved analyses, two sets of 31 5-day high resolution forecasts, at horizontal resolutions of both half and quarter degrees, are produced. Results show that very steep moisture gradients are associated with the SAL in forecasts and analyses even at great distance from the Sahara. In addition, a thermal dipole (warm above, cool below) is present in the non-developing case. Moderate Resolution Imaging Spectroradiometer (MODIS) show that aerosol optical thickness is higher in the non-developing case. Altogether, results suggest that radiative effect of dust may play some role in producing a thermal structure less favorable to cyclogenesis. Results also indicate that only global horizontal resolutions on the order of 20-30 kilometers can capture the large-scale transport and the fine thermal structure of the SAL, inclusive of the sharp moisture gradients, reproducing the effect of tropical cyclone suppression which has been hypothesized by previous authors from observational and regional modeling perspectives. These effects cannot be fully represented at lower resolutions. Global resolution of a quarter of a degree is a minimum critical threshold to investigate Atlantic tropical cyclogenesis from a global modeling perspective.

Potential aquaculture probiont Lactococcus lactis TW34 produces nisin Z and inhibits the fish pathogen Lactococcus garvieae.

PubMed

Sequeiros, Cynthia; Garcés, Marisa E; Vallejo, Marisol; Marguet, Emilio R; Olivera, Nelda L

2015-04-01

Bacteriocin-producing Lactococcus lactis TW34 was isolated from marine fish. TW34 bacteriocin inhibited the growth of the fish pathogen Lactococcus garvieae at 5 AU/ml (minimum inhibitory concentration), whereas the minimum bactericidal concentration was 10 AU/ml. Addition of TW34 bacteriocin to L. garvieae cultures resulted in a decrease of six orders of magnitude of viable cells counts demonstrating a bactericidal mode of action. The direct detection of the bacteriocin activity by Tricine-SDS-PAGE showed an active peptide with a molecular mass ca. 4.5 kDa. The analysis by MALDI-TOF-MS detected a strong signal at m/z 2,351.2 that corresponded to the nisin leader peptide mass without the initiating methionine, whose sequence STKDFNLDLVSVSKKDSGASPR was confirmed by MS/MS. Sequence analysis of nisin structural gene confirmed that L. lactis TW34 was a nisin Z producer. This nisin Z-producing strain with probiotic properties might be considered as an alternative in the prevention of lactococcosis, a global disease in aquaculture systems.

Evidence of an Intermediate Phase in bulk alloy oxide glass sysem

NASA Astrophysics Data System (ADS)

Chakraborty, S.; Boolchand, P.

2011-03-01

Reversibility windows have been observed in modified oxides (alkali-silicates and -germanates) and identified with Intermediate Phases(IPs). Here we find preliminary evidence of an IP in a ternary oxide glass, (B2 O3)5 (Te O2)95-x (V2O5)x , which is composed of network formers. Bulk glasses are synthesized across the 18% x 35 % composition range, and examined in Raman scattering, modulated DSC and molar volume experiments. Glass transition temperatures Tg (x) steadily decrease with V2O5 content x, and reveal the enthalpy of relaxation at Tg to show a global minimum in the 24% x < 27 range, the reversibility window (IP). Molar volumes reveal a minimum in this window. Raman scattering reveals a Boson mode, and at least six other vibrational bands in the 100cm-1 < ν < 1700cm-1 range. Compositional trends in vibrational mode strengths and frequency are established. These results will be presented in relation to glass structure evolution with vanadia content and the underlying elastic phases. Supported by NSF grant DMR 08-53957.

The oxygen minimum zone of the eastern South Pacific

NASA Astrophysics Data System (ADS)

Ulloa, Osvaldo; Pantoja, Silvio

2009-07-01

In spite of the fact that oxygen-deficient waters with ⩽20 μM of dissolved oxygen—known as oxygen minimum zones (OMZs)—occupy only ˜1% of the volume of the global ocean, they disproportionately affect global biogeochemical cycles, particularly the nitrogen cycle. The macrobiota diversity in OMZs is low, but the fauna that do inhabit these regions present special adaptations to the low-oxygen conditions. Conversely, microbial communities in the OMZ water column and sediments are abundant and phylogenetically and metabolically very diverse, and microbial processes occurring therein (e.g., denitrification, anammox, and organic matter degradation) are important for global marine biogeochemical cycles. In this introductory article, we present the collection of papers for the special volume on the OMZ of the eastern South Pacific, one of the three main open-ocean oxygen-deficient regions of the global ocean. These papers deal with aspects of regional oceanography, inorganic and organic geochemistry, ecology, and the biochemistry of micro and macro organisms—both in the plankton and in the sediments—and past changes in the fish scales preserved in the sediments bathed by OMZ waters.

Cyclo-biphenalenyl biradicaloid molecular materials: conformation, tautomerization, magnetism, and thermochromism

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

Huang, Jingsong; Sumpter, Bobby G; Meunier, Vincent

2011-01-01

Phenalenyl and its derivatives have recently attracted a great deal of interest as a result of a 2-electron multicenter (2e/mc) covalent pi-pi bonding between two pi-stacked phenalenyl units. The 2e/mc bonded pi-dimers are close in energy to the sigma-dimers of phenalenyl and therefore fickle properties may emerge from bond fluctuation, yielding smart pi-functional materials. Here we examine the valence tautomerization of two cyclo-biphenalenyl biradicaloid molecular materials with chair- and boat-conformations by spin-restricted (R) and unrestricted (U) DFT using the M06 and B3LYP functionals. We found that the chair-conformation involves a 2e/4c pi-pi bonded structure while the boat-conformation involves a 2e/12cmore » pi-pi bonded structure on their potential energy surfaces. The global minimum for the chair-conformation is the sigma-bonded structure while it is the pi-pi bonded structure for the boat-conformation. The chair-conformation exhibits a stepwise [3,3]-sigmatropic rearrangement, and calculations predict a negligible paramagnetic susceptibility near room temperature. In comparison, the paramagnetism of the boat-conformation should be observable by SQUID and/or ESR. According to the difference of the global minima of the two conformations and the parameterized UV-Vis calculations, the color of the chair-conformation is expected to become darker while that of the boat-conformation become lighter with increasing temperature.« less

Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

PubMed

Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong

2017-02-28

The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.

Mechanics of tunable helices and geometric frustration in biomimetic seashells

NASA Astrophysics Data System (ADS)

Guo, Qiaohang; Chen, Zi; Li, Wei; Dai, Pinqiang; Ren, Kun; Lin, Junjie; Taber, Larry A.; Chen, Wenzhe

2014-03-01

Helical structures are ubiquitous in nature and engineering, ranging from DNA molecules to plant tendrils, from sea snail shells to nanoribbons. While the helical shapes in natural and engineered systems often exhibit nearly uniform radius and pitch, helical shell structures with changing radius and pitch, such as seashells and some plant tendrils, add to the variety of this family of aesthetic beauty. Here we develop a comprehensive theoretical framework for tunable helical morphologies, and report the first biomimetic seashell-like structure resulting from mechanics of geometric frustration. In previous studies, the total potential energy is everywhere minimized when the system achieves equilibrium. In this work, however, the local energy minimization cannot be realized because of the geometric incompatibility, and hence the whole system deforms into a shape with a global energy minimum whereby the energy in each segment may not necessarily be locally optimized. This novel approach can be applied to develop materials and devices of tunable geometries with a range of applications in nano/biotechnology.

B11-: a moving subnanoscale tank tread

NASA Astrophysics Data System (ADS)

Wang, Ying-Jin; Zhao, Xiao-Yun; Chen, Qiang; Zhai, Hua-Jin; Li, Si-Dian

2015-09-01

We present a concept that an elongated, planar boron cluster can serve as a ``tank tread'' at the sub-nanometer scale, a novel propulsion system for potential nanomachines. Density functional calculations at the PBE0/6-311+G* level for the global-minimum B11-C2v (1A1) and B11C2v (2B2) structures along the soft in-plane rotational mode allow the identification of their corresponding B11-C2v and B11C2v transition states, with small rotational energy barriers of 0.42 and 0.55 kcal mol-1, respectively. The energy barriers are refined to 0.35 and 0.60 kcal mol-1 at the single-point CCSD(T) level, suggesting that the clusters are structurally fluxional at room temperature. Molecular dynamics simulations show that B11- and B11 behave exactly like a tank tread, in which the peripheral B9 ring rotates almost freely around the B2 core. A full turn of rotation may be accomplished in around 2 ps. In contrast to molecular wheels or Wankel motors, the peripheral boron atoms in the tank tread behave as a flexible chain gliding around, rather than as a rigid wheel rotation. This finding is beyond imagination, which expands the concepts of molecular wheels and Wankel motors.We present a concept that an elongated, planar boron cluster can serve as a ``tank tread'' at the sub-nanometer scale, a novel propulsion system for potential nanomachines. Density functional calculations at the PBE0/6-311+G* level for the global-minimum B11-C2v (1A1) and B11C2v (2B2) structures along the soft in-plane rotational mode allow the identification of their corresponding B11-C2v and B11C2v transition states, with small rotational energy barriers of 0.42 and 0.55 kcal mol-1, respectively. The energy barriers are refined to 0.35 and 0.60 kcal mol-1 at the single-point CCSD(T) level, suggesting that the clusters are structurally fluxional at room temperature. Molecular dynamics simulations show that B11- and B11 behave exactly like a tank tread, in which the peripheral B9 ring rotates almost freely around the B2 core. A full turn of rotation may be accomplished in around 2 ps. In contrast to molecular wheels or Wankel motors, the peripheral boron atoms in the tank tread behave as a flexible chain gliding around, rather than as a rigid wheel rotation. This finding is beyond imagination, which expands the concepts of molecular wheels and Wankel motors. Electronic supplementary information (ESI) available: A short movie extracted from the molecular dynamics (MD) simulation for B11- optimized structures of the C2v (1A1) global minimum (GM) and C2v (1A1) transition state (TS) of B11- and those of their corresponding B11 neutral clusters at the PBE0/6-311+G* level; the total electron localization function (ELF) of the GM of B11-C2v (1A1); chemical bonding in the C2v TS of B11- as revealed from the ELF and adaptive natural density partitioning (AdNDP) analyses; the structural evolution of B11 during the peripheral rotation; and the Cartesian coordinates for the GM structures of B11-C2v (1A1), B11C2v (2B2), and their C2v TS states at the PBE0/6-311+G* level. See DOI: 10.1039/c5nr03732h

Automated parameter tuning applied to sea ice in a global climate model

NASA Astrophysics Data System (ADS)

Roach, Lettie A.; Tett, Simon F. B.; Mineter, Michael J.; Yamazaki, Kuniko; Rae, Cameron D.

2018-01-01

This study investigates the hypothesis that a significant portion of spread in climate model projections of sea ice is due to poorly-constrained model parameters. New automated methods for optimization are applied to historical sea ice in a global coupled climate model (HadCM3) in order to calculate the combination of parameters required to reduce the difference between simulation and observations to within the range of model noise. The optimized parameters result in a simulated sea-ice time series which is more consistent with Arctic observations throughout the satellite record (1980-present), particularly in the September minimum, than the standard configuration of HadCM3. Divergence from observed Antarctic trends and mean regional sea ice distribution reflects broader structural uncertainty in the climate model. We also find that the optimized parameters do not cause adverse effects on the model climatology. This simple approach provides evidence for the contribution of parameter uncertainty to spread in sea ice extent trends and could be customized to investigate uncertainties in other climate variables.

The synoptic maps of Br from HMI observations

NASA Astrophysics Data System (ADS)

Hayashi, Keiji; Hoeksema, J. Todd; Liu, Sun; Yang, Xudong; Centeno, Rebecca; Leka, K. D.; Barnes, Graham

2012-03-01

The vector magnetic field measurement can, in principal, give the "true" radial component of the magnetic field. We prepare 4 types of synoptic maps of the radial photospheric magnetic field, from the vector magnetic field data disambiguated by means of the minimum energy method developed at NWRA/CoRA, the vector data determined under the potential-field acute assumption, and the vector data determined under the radial-acute assumption, and the standard line-of-sight magnetogram. The models of the global corona, the MHD and the PFSS, are applied to different types of maps. Although the three-dimensional structures of the global coronal magnetic field with different maps are similar and overall agreeing well the AIA full-disk images, noticeable differences among the model outputs are found especially in the high latitude regions. We will show details of these test maps and discuss the issues in determining the radial component of the photospheric magnetic field near the poles and limb.

Noise induced escape from a nonhyperbolic chaotic attractor of a periodically driven nonlinear oscillator

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

Chen, Zhen, E-mail: czkillua@icloud.com, E-mail: xbliu@nuaa.edu.cn; Li, Yang; Liu, Xianbin, E-mail: czkillua@icloud.com, E-mail: xbliu@nuaa.edu.cn

2016-06-15

Noise induced escape from the domain of attraction of a nonhyperbolic chaotic attractor in a periodically excited nonlinear oscillator is investigated. The general mechanism of the escape in the weak noise limit is studied in the continuous case, and the fluctuational path is obtained by statistical analysis. Selecting the primary homoclinic tangency as the initial condition, the action plot is presented by parametrizing the set of escape trajectories and the global minimum gives rise to the optimal path. Results of both methods show good agreements. The entire process of escape is discussed in detail step by step using the fluctuationalmore » force. A structure of hierarchical heteroclinic crossings of stable and unstable manifolds of saddle cycles is found, and the escape is observed to take place through successive jumps through this deterministic hierarchical structure.« less

Comparison of two non-convex mixed-integer nonlinear programming algorithms applied to autoregressive moving average model structure and parameter estimation

NASA Astrophysics Data System (ADS)

Uilhoorn, F. E.

2016-10-01

In this article, the stochastic modelling approach proposed by Box and Jenkins is treated as a mixed-integer nonlinear programming (MINLP) problem solved with a mesh adaptive direct search and a real-coded genetic class of algorithms. The aim is to estimate the real-valued parameters and non-negative integer, correlated structure of stationary autoregressive moving average (ARMA) processes. The maximum likelihood function of the stationary ARMA process is embedded in Akaike's information criterion and the Bayesian information criterion, whereas the estimation procedure is based on Kalman filter recursions. The constraints imposed on the objective function enforce stability and invertibility. The best ARMA model is regarded as the global minimum of the non-convex MINLP problem. The robustness and computational performance of the MINLP solvers are compared with brute-force enumeration. Numerical experiments are done for existing time series and one new data set.

Constrained minimization of smooth functions using a genetic algorithm

NASA Technical Reports Server (NTRS)

Moerder, Daniel D.; Pamadi, Bandu N.

1994-01-01

The use of genetic algorithms for minimization of differentiable functions that are subject to differentiable constraints is considered. A technique is demonstrated for converting the solution of the necessary conditions for a constrained minimum into an unconstrained function minimization. This technique is extended as a global constrained optimization algorithm. The theory is applied to calculating minimum-fuel ascent control settings for an energy state model of an aerospace plane.

Electronic structures and geometries of the XF{sub 3} (X = Cl, Br, I, At) fluorides

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

Sergentu, Dumitru-Claudiu; CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3; Amaouch, Mohamed

The potential energy surfaces of the group 17 XF{sub 3} (X = Cl, Br, I, At) fluorides have been investigated for the first time with multiconfigurational wave function theory approaches. In agreement with experiment, bent T-shaped C{sub 2v} structures are computed for ClF{sub 3}, BrF{sub 3}, and IF{sub 3}, while we predict that an average D{sub 3h} structure would be experimentally observed for AtF{sub 3}. Electron correlation and scalar relativistic effects strongly reduce the energy difference between the D{sub 3h} geometry and the C{sub 2v} one, along the XF{sub 3} series, and in the X = At case, spin-orbit couplingmore » also slightly reduces this energy difference. AtF{sub 3} is a borderline system where the D{sub 3h} structure becomes a minimum, i.e., the pseudo-Jahn-Teller effect is inhibited since electron correlation and scalar-relativistic effects create small energy barriers leading to the global C{sub 2v} minima, although both types of effects interfere.« less

Protein homology model refinement by large-scale energy optimization.

PubMed

Park, Hahnbeom; Ovchinnikov, Sergey; Kim, David E; DiMaio, Frank; Baker, David

2018-03-20

Proteins fold to their lowest free-energy structures, and hence the most straightforward way to increase the accuracy of a partially incorrect protein structure model is to search for the lowest-energy nearby structure. This direct approach has met with little success for two reasons: first, energy function inaccuracies can lead to false energy minima, resulting in model degradation rather than improvement; and second, even with an accurate energy function, the search problem is formidable because the energy only drops considerably in the immediate vicinity of the global minimum, and there are a very large number of degrees of freedom. Here we describe a large-scale energy optimization-based refinement method that incorporates advances in both search and energy function accuracy that can substantially improve the accuracy of low-resolution homology models. The method refined low-resolution homology models into correct folds for 50 of 84 diverse protein families and generated improved models in recent blind structure prediction experiments. Analyses of the basis for these improvements reveal contributions from both the improvements in conformational sampling techniques and the energy function.

Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations.

PubMed

Ding, Pan; Gong, Xue-Qing

2016-05-01

Titanium dioxide (TiO2) is an important metal oxide that has been used in many different applications. TiO2 has also been widely employed as a model system to study basic processes and reactions in surface chemistry and heterogeneous catalysis. In this work, we investigated the (011) surface of rutile TiO2 by focusing on its reconstruction. Density functional theory calculations aided by a genetic algorithm based optimization scheme were performed to extensively sample the potential energy surfaces of reconstructed rutile TiO2 structures that obey (2 × 1) periodicity. A lot of stable surface configurations were located, including the global-minimum configuration that was proposed previously. The wide variety of surface structures determined through the calculations performed in this work provide insight into the relationship between the atomic configuration of a surface and its stability. More importantly, several analytical schemes were proposed and tested to gauge the differences and similarities among various surface structures, aiding the construction of the complete pathway for the reconstruction process.

Simulating Cyclic Evolution of Coronal Magnetic Fields using a Potential Field Source Surface Model Coupled with a Dynamo Model

NASA Astrophysics Data System (ADS)

Suresh, A.; Dikpati, M.; Burkepile, J.; de Toma, G.

2013-12-01

The structure of the Sun's corona varies with solar cycle, from a near spherical symmetry at solar maximum to an axial dipole at solar minimum. Why does this pattern occur? It is widely accepted that large-scale coronal structure is governed by magnetic fields, which are most likely generated by the dynamo action in the solar interior. In order to understand the variation in coronal structure, we couple a potential field source surface model with a cyclic dynamo model. In this coupled model, the magnetic field inside the convection zone is governed by the dynamo equation and above the photosphere these dynamo-generated fields are extended from the photosphere to the corona by using a potential field source surface model. Under the assumption of axisymmetry, the large-scale poloidal fields can be written in terms of the curl of a vector potential. Since from the photosphere and above the magnetic diffusivity is essentially infinite, the evolution of the vector potential is given by Laplace's Equation, the solution of which is obtained in the form of a first order Associated Legendre Polynomial. By taking linear combinations of these polynomial terms, we find solutions that match more complex coronal structures. Choosing images of the global corona from the Mauna Loa Solar Observatory at each Carrington rotation over half a cycle (1986-1991), we compute the coefficients of the Associated Legendre Polynomials up to degree eight and compare with observation. We reproduce some previous results that at minimum the dipole term dominates, but that this term fades with the progress of the cycle and higher order multipole terms begin to dominate. We find that the amplitudes of these terms are not exactly the same in the two limbs, indicating that there is some phi dependence. Furthermore, by comparing the solar minimum corona during the past three minima (1986, 1996, and 2008), we find that, while both the 1986 and 1996 minima were dipolar, the minimum in 2008 was unusual, as there was departure from a dipole. In order to investigate the physical cause of this departure from dipole, we implement north-south asymmetry in the surface source of the magnetic fields in our model, and find that such n/s asymmetry in solar cycle could be one of the reasons for this departure. This work is partially supported by NASA's LWS grant with award number NNX08AQ34G. NCAR is sponsored by the NSF.

Daily estimates of the migrating tide and zonal mean temperature in the mesosphere and lower thermosphere derived from SABER data

NASA Astrophysics Data System (ADS)

Ortland, David A.

2017-04-01

Satellites provide a global view of the structure in the fields that they measure. In the mesosphere and lower thermosphere, the dominant features in these fields at low zonal wave number are contained in the zonal mean, quasi-stationary planetary waves, and tide components. Due to the nature of the satellite sampling pattern, stationary, diurnal, and semidiurnal components are aliased and spectral methods are typically unable to separate the aliased waves over short time periods. This paper presents a data processing scheme that is able to recover the daily structure of these waves and the zonal mean state. The method is validated by using simulated data constructed from a mechanistic model, and then applied to Sounding of the Atmosphere using Broadband Emission Radiometry (SABER) temperature measurements. The migrating diurnal tide extracted from SABER temperatures for 2009 has a seasonal variability with peak amplitude (20 K at 95 km) in February and March and minimum amplitude (less than 5 K at 95 km) in early June and early December. Higher frequency variability includes a change in vertical structure and amplitude during the major stratospheric warming in January. The migrating semidiurnal tide extracted from SABER has variability on a monthly time scale during January through March, minimum amplitude in April, and largest steady amplitudes from May through September. Modeling experiments were performed that show that much of the variability on seasonal time scales in the migrating tides is due to changes in the mean flow structure and the superposition of the tidal responses to water vapor heating in the troposphere and ozone heating in the stratosphere and lower mesosphere.

Adaptive Particle Swarm Optimizer with Varying Acceleration Coefficients for Finding the Most Stable Conformer of Small Molecules.

PubMed

Agrawal, Shikha; Silakari, Sanjay; Agrawal, Jitendra

2015-11-01

A novel parameter automation strategy for Particle Swarm Optimization called APSO (Adaptive PSO) is proposed. The algorithm is designed to efficiently control the local search and convergence to the global optimum solution. Parameters c1 controls the impact of the cognitive component on the particle trajectory and c2 controls the impact of the social component. Instead of fixing the value of c1 and c2 , this paper updates the value of these acceleration coefficients by considering time variation of evaluation function along with varying inertia weight factor in PSO. Here the maximum and minimum value of evaluation function is use to gradually decrease and increase the value of c1 and c2 respectively. Molecular energy minimization is one of the most challenging unsolved problems and it can be formulated as a global optimization problem. The aim of the present paper is to investigate the effect of newly developed APSO on the highly complex molecular potential energy function and to check the efficiency of the proposed algorithm to find the global minimum of the function under consideration. The proposed algorithm APSO is therefore applied in two cases: Firstly, for the minimization of a potential energy of small molecules with up to 100 degrees of freedom and finally for finding the global minimum energy conformation of 1,2,3-trichloro-1-flouro-propane molecule based on a realistic potential energy function. The computational results of all the cases show that the proposed method performs significantly better than the other algorithms. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Pseudo paths towards minimum energy states in network dynamics

NASA Astrophysics Data System (ADS)

Hedayatifar, L.; Hassanibesheli, F.; Shirazi, A. H.; Vasheghani Farahani, S.; Jafari, G. R.

2017-10-01

The dynamics of networks forming on Heider balance theory moves towards lower tension states. The condition derived from this theory enforces agents to reevaluate and modify their interactions to achieve equilibrium. These possible changes in network's topology can be considered as various paths that guide systems to minimum energy states. Based on this theory the final destination of a system could reside on a local minimum energy, ;jammed state;, or the global minimum energy, balanced states. The question we would like to address is whether jammed states just appear by chance? Or there exist some pseudo paths that bound a system towards a jammed state. We introduce an indicator to suspect the location of a jammed state based on the Inverse Participation Ratio method (IPR). We provide a margin before a local minimum where the number of possible paths dramatically drastically decreases. This is a condition that proves adequate for ending up on a jammed states.

Variation of Solar, Interplanetary and Geomagnetic Parameters during Solar Cycles 21-24

NASA Astrophysics Data System (ADS)

Oh, Suyeon; Kim, Bogyeong

2013-06-01

The length of solar cycle 23 has been prolonged up to about 13 years. Many studies have speculated that the solar cycle 23/24 minimum will indicate the onset of a grand minimum of solar activity, such as the Maunder Minimum. We check the trends of solar (sunspot number, solar magnetic fields, total solar irradiance, solar radio flux, and frequency of solar X-ray flare), interplanetary (interplanetary magnetic field, solar wind and galactic cosmic ray intensity), and geomagnetic (Ap index) parameters (SIG parameters) during solar cycles 21-24. Most SIG parameters during the period of the solar cycle 23/24 minimum have remarkably low values. Since the 1970s, the space environment has been monitored by ground observatories and satellites. Such prevalently low values of SIG parameters have never been seen. We suggest that these unprecedented conditions of SIG parameters originate from the weakened solar magnetic fields. Meanwhile, the deep 23/24 solar cycle minimum might be the portent of a grand minimum in which the global mean temperature of the lower atmosphere is as low as in the period of Dalton or Maunder minimum.

The Correlation between Global Citizenship Perceptions and Cultural Intelligence Levels of Teachers

ERIC Educational Resources Information Center

Yüksel, Azize; Eres, Figen

2018-01-01

The increase of communication methods in the globalized world, the reduction of locality to a minimum in the economy and as a result of this, the migration from less economically developed countries to developed countries which in turn results in close interaction between ethnicities, all make it impossible for a homogenous society to exist and…

Protein-protein structure prediction by scoring molecular dynamics trajectories of putative poses.

PubMed

Sarti, Edoardo; Gladich, Ivan; Zamuner, Stefano; Correia, Bruno E; Laio, Alessandro

2016-09-01

The prediction of protein-protein interactions and their structural configuration remains a largely unsolved problem. Most of the algorithms aimed at finding the native conformation of a protein complex starting from the structure of its monomers are based on searching the structure corresponding to the global minimum of a suitable scoring function. However, protein complexes are often highly flexible, with mobile side chains and transient contacts due to thermal fluctuations. Flexibility can be neglected if one aims at finding quickly the approximate structure of the native complex, but may play a role in structure refinement, and in discriminating solutions characterized by similar scores. We here benchmark the capability of some state-of-the-art scoring functions (BACH-SixthSense, PIE/PISA and Rosetta) in discriminating finite-temperature ensembles of structures corresponding to the native state and to non-native configurations. We produce the ensembles by running thousands of molecular dynamics simulations in explicit solvent starting from poses generated by rigid docking and optimized in vacuum. We find that while Rosetta outperformed the other two scoring functions in scoring the structures in vacuum, BACH-SixthSense and PIE/PISA perform better in distinguishing near-native ensembles of structures generated by molecular dynamics in explicit solvent. Proteins 2016; 84:1312-1320. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

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.

Parameter estimation of history-dependent leaky integrate-and-fire neurons using maximum-likelihood methods

PubMed Central

Dong, Yi; Mihalas, Stefan; Russell, Alexander; Etienne-Cummings, Ralph; Niebur, Ernst

2012-01-01

When a neuronal spike train is observed, what can we say about the properties of the neuron that generated it? A natural way to answer this question is to make an assumption about the type of neuron, select an appropriate model for this type, and then to choose the model parameters as those that are most likely to generate the observed spike train. This is the maximum likelihood method. If the neuron obeys simple integrate and fire dynamics, Paninski, Pillow, and Simoncelli (2004) showed that its negative log-likelihood function is convex and that its unique global minimum can thus be found by gradient descent techniques. The global minimum property requires independence of spike time intervals. Lack of history dependence is, however, an important constraint that is not fulfilled in many biological neurons which are known to generate a rich repertoire of spiking behaviors that are incompatible with history independence. Therefore, we expanded the integrate and fire model by including one additional variable, a variable threshold (Mihalas & Niebur, 2009) allowing for history-dependent firing patterns. This neuronal model produces a large number of spiking behaviors while still being linear. Linearity is important as it maintains the distribution of the random variables and still allows for maximum likelihood methods to be used. In this study we show that, although convexity of the negative log-likelihood is not guaranteed for this model, the minimum of the negative log-likelihood function yields a good estimate for the model parameters, in particular if the noise level is treated as a free parameter. Furthermore, we show that a nonlinear function minimization method (r-algorithm with space dilation) frequently reaches the global minimum. PMID:21851282

30 CFR 250.908 - What are the minimum structural fatigue design requirements?

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 2 2011-07-01 2011-07-01 false What are the minimum structural fatigue design... fatigue design requirements? (a) API RP 2A-WSD, Recommended Practice for Planning, Designing and... the design fatigue life of each joint and member be twice the intended service life of the structure...

ABCluster: the artificial bee colony algorithm for cluster global optimization.

PubMed

Zhang, Jun; Dolg, Michael

2015-10-07

Global optimization of cluster geometries is of fundamental importance in chemistry and an interesting problem in applied mathematics. In this work, we introduce a relatively new swarm intelligence algorithm, i.e. the artificial bee colony (ABC) algorithm proposed in 2005, to this field. It is inspired by the foraging behavior of a bee colony, and only three parameters are needed to control it. We applied it to several potential functions of quite different nature, i.e., the Coulomb-Born-Mayer, Lennard-Jones, Morse, Z and Gupta potentials. The benchmarks reveal that for long-ranged potentials the ABC algorithm is very efficient in locating the global minimum, while for short-ranged ones it is sometimes trapped into a local minimum funnel on a potential energy surface of large clusters. We have released an efficient, user-friendly, and free program "ABCluster" to realize the ABC algorithm. It is a black-box program for non-experts as well as experts and might become a useful tool for chemists to study clusters.

Global solar wind variations over the last four centuries.

PubMed

Owens, M J; Lockwood, M; Riley, P

2017-01-31

The most recent "grand minimum" of solar activity, the Maunder minimum (MM, 1650-1710), is of great interest both for understanding the solar dynamo and providing insight into possible future heliospheric conditions. Here, we use nearly 30 years of output from a data-constrained magnetohydrodynamic model of the solar corona to calibrate heliospheric reconstructions based solely on sunspot observations. Using these empirical relations, we produce the first quantitative estimate of global solar wind variations over the last 400 years. Relative to the modern era, the MM shows a factor 2 reduction in near-Earth heliospheric magnetic field strength and solar wind speed, and up to a factor 4 increase in solar wind Mach number. Thus solar wind energy input into the Earth's magnetosphere was reduced, resulting in a more Jupiter-like system, in agreement with the dearth of auroral reports from the time. The global heliosphere was both smaller and more symmetric under MM conditions, which has implications for the interpretation of cosmogenic radionuclide data and resulting total solar irradiance estimates during grand minima.

Structures and chemical bonding of B{sub 3}O{sub 3}{sup −/0} and B{sub 3}O{sub 3}H{sup −/0}: A combined photoelectron spectroscopy and first-principles theory study

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

Zhao, Li-Juan; Xu, Hong-Guang; Feng, Gang

We present a combined photoelectron spectroscopy and first-principles theory study on the structural and electronic properties and chemical bonding of B{sub 3}O{sub 3}{sup −/0} and B{sub 3}O{sub 3}H{sup −/0} clusters. The concerted experimental and theoretical data show that the global-minimum structures of B{sub 3}O{sub 3} and B{sub 3}O{sub 3}H neutrals are very different from those of their anionic counterparts. The B{sub 3}O{sub 3}{sup −} anion is characterized to possess a V-shaped OB–B–BO chain with overall C{sub 2v} symmetry (1A), in which the central B atom interacts with two equivalent boronyl (B≡O) terminals via B–B single bonds as well as withmore » one O atom via a B=O double bond. The B{sub 3}O{sub 3}H{sup −} anion has a C{sub s} (2A) structure, containing an asymmetric OB–B–OBO zig-zag chain and a terminal H atom interacting with the central B atom. In contrast, the C{sub 2v} (1a) global minimum of B{sub 3}O{sub 3} neutral contains a rhombic B{sub 2}O{sub 2} ring with one B atom bonded to a BO terminal and that of neutral B{sub 3}O{sub 3}H (2a) is also of C{sub 2v} symmetry, which is readily constructed from C{sub 2v} (1a) by attaching a H atom to the opposite side of the BO group. The H atom in B{sub 3}O{sub 3}H{sup −/0} (2A and 2a) prefers to interact terminally with a B atom, rather than with O. Chemical bonding analyses reveal a three-center four-electron (3c-4e) π hyperbond in the B{sub 3}O{sub 3}H{sup −} (2A) cluster and a four-center four-electron (4c-4e) π bond (that is, the so-called o-bond) in B{sub 3}O{sub 3} (1a) and B{sub 3}O{sub 3}H (2a) neutral clusters.« less

Quantification of feather structure, wettability and resistance to liquid penetration.

PubMed

Srinivasan, Siddarth; Chhatre, Shreerang S; Guardado, Jesus O; Park, Kyoo-Chul; Parker, Andrew R; Rubner, Michael F; McKinley, Gareth H; Cohen, Robert E

2014-07-06

Birds in the cormorant (Phalacrocoracidae) family dive tens of metres into water to prey on fish while entraining a thin layer of air (a plastron film) within the microstructures of their feathers. In addition, many species within the family spread their wings for long periods of time upon emerging from water. To investigate whether wetting and wing-spreading are related to feather structure, microscopy and photographic studies have previously been used to extract structural parameters for barbs and barbules. In this work, we describe a systematic methodology to characterize the quasi-hierarchical topography of bird feathers that is based on contact angle measurements using a set of polar and non-polar probing liquids. Contact angle measurements on dip-coated feathers of six aquatic bird species (including three from the Phalacrocoracidae family) are used to extract two distinguishing structural parameters, a dimensionless spacing ratio of the barbule (D*) and a characteristic length scale corresponding to the spacing of defect sites. The dimensionless spacing parameter can be used in conjunction with a model for the surface topography to enable us to predict a priori the apparent contact angles of water droplets on feathers as well as the water breakthrough pressure required for the disruption of the plastron on the feather barbules. The predicted values of breakthrough depths in water (1-4 m) are towards the lower end of typical diving depths for the aquatic bird species examined here, and therefore a representative feather is expected to be fully wetted in a typical deep dive. However, thermodynamic surface energy analysis based on a simple one-dimensional cylindrical model of the feathers using parameters extracted from the goniometric analysis reveals that for water droplets on feathers of all six species under consideration, the non-wetting 'Cassie-Baxter' composite state represents the global energy minimum of the system. By contrast, for other wetting liquids, such as alkanes and common oils, the global energy minimum corresponds to a fully wetted or Wenzel state. For diving birds, individual feathers therefore spontaneously dewet once the bird emerges out of water, and the 'wing-spreading' posture might assist in overcoming kinetic barriers associated with pinning of liquid droplets that retard the rate of drying of the wet plumage of diving birds.

Quantification of feather structure, wettability and resistance to liquid penetration

PubMed Central

Srinivasan, Siddarth; Chhatre, Shreerang S.; Guardado, Jesus O.; Park, Kyoo-Chul; Parker, Andrew R.; Rubner, Michael F.; McKinley, Gareth H.; Cohen, Robert E.

2014-01-01

Birds in the cormorant (Phalacrocoracidae) family dive tens of metres into water to prey on fish while entraining a thin layer of air (a plastron film) within the microstructures of their feathers. In addition, many species within the family spread their wings for long periods of time upon emerging from water. To investigate whether wetting and wing-spreading are related to feather structure, microscopy and photographic studies have previously been used to extract structural parameters for barbs and barbules. In this work, we describe a systematic methodology to characterize the quasi-hierarchical topography of bird feathers that is based on contact angle measurements using a set of polar and non-polar probing liquids. Contact angle measurements on dip-coated feathers of six aquatic bird species (including three from the Phalacrocoracidae family) are used to extract two distinguishing structural parameters, a dimensionless spacing ratio of the barbule (D*) and a characteristic length scale corresponding to the spacing of defect sites. The dimensionless spacing parameter can be used in conjunction with a model for the surface topography to enable us to predict a priori the apparent contact angles of water droplets on feathers as well as the water breakthrough pressure required for the disruption of the plastron on the feather barbules. The predicted values of breakthrough depths in water (1–4 m) are towards the lower end of typical diving depths for the aquatic bird species examined here, and therefore a representative feather is expected to be fully wetted in a typical deep dive. However, thermodynamic surface energy analysis based on a simple one-dimensional cylindrical model of the feathers using parameters extracted from the goniometric analysis reveals that for water droplets on feathers of all six species under consideration, the non-wetting ‘Cassie–Baxter’ composite state represents the global energy minimum of the system. By contrast, for other wetting liquids, such as alkanes and common oils, the global energy minimum corresponds to a fully wetted or Wenzel state. For diving birds, individual feathers therefore spontaneously dewet once the bird emerges out of water, and the ‘wing-spreading’ posture might assist in overcoming kinetic barriers associated with pinning of liquid droplets that retard the rate of drying of the wet plumage of diving birds. PMID:24789563

The THz/FIR Spectrum of Small Water Clusters in Helium Nanodroplets

NASA Astrophysics Data System (ADS)

Schwaab, Gerhard; Schwan, Raffael; Mani, Devendra; Pal, Nitish; Dey, Arghya; Redlich, Britta; van der Meer, Lex; Havenith, Martina

2017-06-01

The microscopic properties of water that are relevant for bulk solvation processes are still not fully understood. Here, we combine mass selective Helium nanodroplet spectroscopy with the powerful Terahertz (THz) and far-infrared (FIR) capabilities of the free electron laser facility FELIX to study the fingerprint of small neutral water clusters in the wavelength range from 90-900\\wn. Helium nanodroplets are a gentle, superfluid matrix and allow aggregation of pre-cooled moieties at ultra-cold temperatures (0.37 K). The fast cooling rate allows in some cases to stabilize not only the global minimum structure but also local minimum structures. The FELIX facility in Nijmegen provides narrowband (Δν / ν=0.5%) pulsed radation covering the frequency range from 80-3300 \\wn. We used a repetition rate of 10 Hz and typical pulse energies from 10 mJ at the 90\\wn and 40 mJ at 900\\wn. This corresponds to average powers of 100-400 mW far beyond those available using other radiation sources in this frequency range. The observed spectrum is exceptionally rich and includes lines that are close to or below our resolution limit. By mass selective detection and by varying the pickup pressure, we were able to identify contributions from dimer, trimer, tetramer and pentamer. The number of resonances indicates stabilization of at least two trimer structures in He nanodroplets. A comparison with theoretical predictions is on the way. We are confident that our experiments will contribute to understand the very special behavior of water in a bottom up approach.

An Observation-Driven Agent-Based Modeling and Analysis Framework for C. elegans Embryogenesis.

PubMed

Wang, Zi; Ramsey, Benjamin J; Wang, Dali; Wong, Kwai; Li, Husheng; Wang, Eric; Bao, Zhirong

2016-01-01

With cutting-edge live microscopy and image analysis, biologists can now systematically track individual cells in complex tissues and quantify cellular behavior over extended time windows. Computational approaches that utilize the systematic and quantitative data are needed to understand how cells interact in vivo to give rise to the different cell types and 3D morphology of tissues. An agent-based, minimum descriptive modeling and analysis framework is presented in this paper to study C. elegans embryogenesis. The framework is designed to incorporate the large amounts of experimental observations on cellular behavior and reserve data structures/interfaces that allow regulatory mechanisms to be added as more insights are gained. Observed cellular behaviors are organized into lineage identity, timing and direction of cell division, and path of cell movement. The framework also includes global parameters such as the eggshell and a clock. Division and movement behaviors are driven by statistical models of the observations. Data structures/interfaces are reserved for gene list, cell-cell interaction, cell fate and landscape, and other global parameters until the descriptive model is replaced by a regulatory mechanism. This approach provides a framework to handle the ongoing experiments of single-cell analysis of complex tissues where mechanistic insights lag data collection and need to be validated on complex observations.

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

Imaging spectroscopy studies of Hawaiian ecosystems, carbon properties, and disturbance

NASA Astrophysics Data System (ADS)

Asner, Gregory P.; Vitousek, Peter M.

2005-01-01

The Hawaiian Islands contain more than two-thirds of the global life zones delineated by Holdridge1. We used high-fidelity imaging spectroscopy and shortwave-infrared (SWIR) spectral mixture analysis to analyze the lateral distribution of plant tissues and bare substrate across bioclimatic gradients and ecological life zones in Hawai'i. Unique quantities of photosynthetic and non-photosynthetic vegetation (PV, NPV) and bare substrate identified fundamental differences in ecosystem structure across life zones. There was a nearly 20-fold increase in PV fractional cover with a 10-fold increase in mean annual precipitation (< 250 to 2000 mm yr-1). NPV fractional cover remained nearly constant at ~50% in ecosystems with a mean annual precipitation < 1500 mm yr-1. Thereafter, NPV steadily declined to a minimum of ~ 20% at 3000 mm yr-1 of rainfall. Bare substrate fractions were highest (~50%) at precipitation levels < 750 mm yr-1, then declined to < 20% in the 750-1000 mm yr-1 zones. The combination of low bare substrate and high NPV cover in the 750-1000 mm yr-1 rainfall zones identified these areas as high fire risk. The results verify the applicability of SWIR imaging spectroscopy for ecosystem research on a global scale. They also set the framework for continued studies of ecosystem structure, function and invasive species throughout the Hawaiian Archipelago.

Electronic and magnetic properties of small rhodium clusters

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

Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

2015-04-24

We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework.more » The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.« less

Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

NASA Astrophysics Data System (ADS)

Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

2012-10-01

This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

Bracketing mid-pliocene sea surface temperature: maximum and minimum possible warming

USGS Publications Warehouse

Dowsett, Harry

2004-01-01

Estimates of sea surface temperature (SST) from ocean cores reveal a warm phase of the Pliocene between about 3.3 and 3.0 Mega-annums (Ma). Pollen records from land based cores and sections, although not as well dated, also show evidence for a warmer climate at about the same time. Increased greenhouse forcing and altered ocean heat transport is the leading candidates for the underlying cause of Pliocene global warmth. However, despite being a period of global warmth, there exists considerable variability within this interval. Two new SST reconstructions have been created to provide a climatological error bar for warm peak phases of the Pliocene. These data represent the maximum and minimum possible warming recorded within the 3.3 to 3.0 Ma interval.

To amend the Trafficking Victims Protection Act of 2000 relating to determinations with respect to efforts of foreign countries to reduce demand for commercial sex acts under the minimum standards for the elimination of trafficking.

THOMAS, 113th Congress

Rep. Hultgren, Randy [R-IL-14

2014-05-21

House - 09/08/2014 Referred to the Subcommittee on Africa, Global Health, Global Human Rights and International Organizations. (All Actions) Tracker: This bill has the status IntroducedHere are the steps for Status of Legislation:

Experimental evidence for the blue-shifted hydrogen-bonded complexes of CHF3 with π-electron donors.

PubMed

Gopi, R; Ramanathan, N; Sundararajan, K

2017-06-15

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

Practical synchronization on complex dynamical networks via optimal pinning control

NASA Astrophysics Data System (ADS)

Li, Kezan; Sun, Weigang; Small, Michael; Fu, Xinchu

2015-07-01

We consider practical synchronization on complex dynamical networks under linear feedback control designed by optimal control theory. The control goal is to minimize global synchronization error and control strength over a given finite time interval, and synchronization error at terminal time. By utilizing the Pontryagin's minimum principle, and based on a general complex dynamical network, we obtain an optimal system to achieve the control goal. The result is verified by performing some numerical simulations on Star networks, Watts-Strogatz networks, and Barabási-Albert networks. Moreover, by combining optimal control and traditional pinning control, we propose an optimal pinning control strategy which depends on the network's topological structure. Obtained results show that optimal pinning control is very effective for synchronization control in real applications.

Minimizing Higgs potentials via numerical polynomial homotopy continuation

NASA Astrophysics Data System (ADS)

Maniatis, M.; Mehta, D.

2012-08-01

The study of models with extended Higgs sectors requires to minimize the corresponding Higgs potentials, which is in general very difficult. Here, we apply a recently developed method, called numerical polynomial homotopy continuation (NPHC), which guarantees to find all the stationary points of the Higgs potentials with polynomial-like non-linearity. The detection of all stationary points reveals the structure of the potential with maxima, metastable minima, saddle points besides the global minimum. We apply the NPHC method to the most general Higgs potential having two complex Higgs-boson doublets and up to five real Higgs-boson singlets. Moreover the method is applicable to even more involved potentials. Hence the NPHC method allows to go far beyond the limits of the Gröbner basis approach.

Oxygen minimum zones (OMZs) in the modern ocean

NASA Astrophysics Data System (ADS)

Paulmier, A.; Ruiz-Pino, D.

2009-03-01

In the modern ocean, oxygen minimum zones (OMZs) are potential traces of a primitive ocean in which Archean bacteria lived and reduced chemical anomalies occurred. But OMZs are also keys to understanding the present unbalanced nitrogen cycle and the oceans’ role on atmospheric greenhouse control. OMZs are the main areas of nitrogen loss (as N 2, N 2O) to the atmosphere through denitrification and anammox, and could even indirectly mitigate the oceanic biological sequestration of CO 2. It was recently hypothesized that OMZs are going to spread in the coming decades as a consequence of global climate change. Despite an important OMZ role for the origin of marine life and for the biogeochemical cycles of carbon and nitrogen, there are some key questions on the structure of OMZs at a global scale. There is no agreement concerning the threshold in oxygen that defines an OMZ, and the extent of an OMZ is often evaluated by denitrification criteria which, at the same time, are O 2-dependent. Our work deals with the identification of each OMZ, the evaluation of its extent, volume and vertical structure, the determination of its seasonality or permanence and the comparison between OMZs and denitrification zones at a global scale. The co-existence in the OMZ of oxic (in its boundaries) and suboxic (even anoxic, in its core) conditions involves rather complex biogeochemical processes such as strong remineralization of the organic matter, removal of nitrate and release of nitrite. The quantitative OMZ analysis is focused on taking into account the whole water volume under the influence of an OMZ and adapted to the study of the specific low oxygen biogeochemical processes. A characterization of the entire structure for the main and most intense OMZs (O 2 < 20 μM reaching 1 μM in the core) is proposed based on a previously published CRIO criterion from the eastern South Pacific OMZ and including a large range of O 2 concentrations. Using the updated global WOA2005 O 2 climatology, the four known tropical OMZs in the open ocean have been described: the Eastern South Pacific and Eastern Tropical North Pacific, in the Pacific Ocean; the Arabian Sea and Bay of Bengal, in the Indian Ocean. Moreover, the Eastern Sub-Tropical North Pacific (25-52°N) has been identified as a lesser known permanent deep OMZ. Two additional seasonal OMZs at high latitude have also been identified: the West Bering Sea and the Gulf of Alaska. The total surface of the permanent OMZs is 30.4 millions of km 2 (∼8% of the total oceanic area), and the volume of the OMZ cores (10.3 millions of km 3) corresponds to a value ∼7 times higher than previous evaluations. The volume of the OMZ cores is about three times larger than that of the associated denitrification zone, here defined as NMZ (‘nitrate deficit or NDEF > 10 μM’ maximum zone). The larger OMZ, relative to the extent of denitrification zone, suggests that the unbalanced nitrogen cycle on the global scale could be more intense than previously recognized and that evaluation of the OMZ from denitrification could underestimate their extent.

The seesaw space, a vector space to identify and characterize large-scale structures at 1 AU

NASA Astrophysics Data System (ADS)

Lara, A.; Niembro, T.

2017-12-01

We introduce the seesaw space, an orthonormal space formed by the local and the global fluctuations of any of the four basic solar parameters: velocity, density, magnetic field and temperature at any heliospheric distance. The fluctuations compare the standard deviation of a moving average of three hours against the running average of the parameter in a month (consider as the local fluctuations) and in a year (global fluctuations) We created this new vectorial spaces to identify the arrival of transients to any spacecraft without the need of an observer. We applied our method to the one-minute resolution data of WIND spacecraft from 1996 to 2016. To study the behavior of the seesaw norms in terms of the solar cycle, we computed annual histograms and fixed piecewise functions formed by two log-normal distributions and observed that one of the distributions is due to large-scale structures while the other to the ambient solar wind. The norm values in which the piecewise functions change vary in terms of the solar cycle. We compared the seesaw norms of each of the basic parameters due to the arrival of coronal mass ejections, co-rotating interaction regions and sector boundaries reported in literature. High seesaw norms are due to large-scale structures. We found three critical values of the norms that can be used to determined the arrival of coronal mass ejections. We present as well general comparisons of the norms during the two maxima and the minimum solar cycle periods and the differences of the norms due to large-scale structures depending on each period.

Parameter estimation of a pulp digester model with derivative-free optimization strategies

NASA Astrophysics Data System (ADS)

Seiça, João C.; Romanenko, Andrey; Fernandes, Florbela P.; Santos, Lino O.; Fernandes, Natércia C. P.

2017-07-01

The work concerns the parameter estimation in the context of the mechanistic modelling of a pulp digester. The problem is cast as a box bounded nonlinear global optimization problem in order to minimize the mismatch between the model outputs with the experimental data observed at a real pulp and paper plant. MCSFilter and Simulated Annealing global optimization methods were used to solve the optimization problem. While the former took longer to converge to the global minimum, the latter terminated faster at a significantly higher value of the objective function and, thus, failed to find the global solution.

Statistical prediction of September Arctic Sea Ice minimum based on stable teleconnections with global climate and oceanic patterns

NASA Astrophysics Data System (ADS)

Ionita, M.; Grosfeld, K.; Scholz, P.; Lohmann, G.

2016-12-01

Sea ice in both Polar Regions is an important indicator for the expression of global climate change and its polar amplification. Consequently, a broad information interest exists on sea ice, its coverage, variability and long term change. Knowledge on sea ice requires high quality data on ice extent, thickness and its dynamics. However, its predictability depends on various climate parameters and conditions. In order to provide insights into the potential development of a monthly/seasonal signal, we developed a robust statistical model based on ocean heat content, sea surface temperature and atmospheric variables to calculate an estimate of the September minimum sea ice extent for every year. Although previous statistical attempts at monthly/seasonal forecasts of September sea ice minimum show a relatively reduced skill, here it is shown that more than 97% (r = 0.98) of the September sea ice extent can predicted three months in advance by using previous months conditions via a multiple linear regression model based on global sea surface temperature (SST), mean sea level pressure (SLP), air temperature at 850hPa (TT850), surface winds and sea ice extent persistence. The statistical model is based on the identification of regions with stable teleconnections between the predictors (climatological parameters) and the predictand (here sea ice extent). The results based on our statistical model contribute to the sea ice prediction network for the sea ice outlook report (https://www.arcus.org/sipn) and could provide a tool for identifying relevant regions and climate parameters that are important for the sea ice development in the Arctic and for detecting sensitive and critical regions in global coupled climate models with focus on sea ice formation.

Internal validation of the GlobalFiler™ Express PCR Amplification Kit for the direct amplification of reference DNA samples on a high-throughput automated workflow.

PubMed

Flores, Shahida; Sun, Jie; King, Jonathan; Budowle, Bruce

2014-05-01

The GlobalFiler™ Express PCR Amplification Kit uses 6-dye fluorescent chemistry to enable multiplexing of 21 autosomal STRs, 1 Y-STR, 1 Y-indel and the sex-determining marker amelogenin. The kit is specifically designed for processing reference DNA samples in a high throughput manner. Validation studies were conducted to assess the performance and define the limitations of this direct amplification kit for typing blood and buccal reference DNA samples on various punchable collection media. Studies included thermal cycling sensitivity, reproducibility, precision, sensitivity of detection, minimum detection threshold, system contamination, stochastic threshold and concordance. Results showed that optimal amplification and injection parameters for a 1.2mm punch from blood and buccal samples were 27 and 28 cycles, respectively, combined with a 12s injection on an ABI 3500xL Genetic Analyzer. Minimum detection thresholds were set at 100 and 120RFUs for 27 and 28 cycles, respectively, and it was suggested that data from positive amplification controls provided a better threshold representation. Stochastic thresholds were set at 250 and 400RFUs for 27 and 28 cycles, respectively, as stochastic effects increased with cycle number. The minimum amount of input DNA resulting in a full profile was 0.5ng, however, the optimum range determined was 2.5-10ng. Profile quality from the GlobalFiler™ Express Kit and the previously validated AmpFlSTR(®) Identifiler(®) Direct Kit was comparable. The validation data support that reliable DNA typing results from reference DNA samples can be obtained using the GlobalFiler™ Express PCR Amplification Kit. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

ESPC Coupled Global Prediction System - Develop and Test Coupled Physical Parameterizations: NAVGEM/CICE/HYCOM

DTIC Science & Technology

2013-09-30

the Study of the Environmental Arctic Change (SEARCH) Sea Ice Outlook (SIO) effort. The SIO is an international effort to provide a community-wide...summary of the expected September arctic sea ice minimum. Monthly reports released throughout the summer synthesize community estimates of the current...state and expected minimum of sea ice . Along with the backbone components of this system (NAVGEM/HYCOM/CICE), other data models have been used to

Landscape Analysis of Global Health Tracks in United States Pediatric Residencies: Moving Toward Standards.

PubMed

Watts, Jennifer; Russ, Christiana; St Clair, Nicole E; Uwemedimo, Omolara Thomas

2018-03-28

The number of pediatric Global Health (GH) tracks has more than doubled in less than 10 years. The goal of this study was to describe the characteristics of the pediatric GH tracks to identify commonalities and differences in track structure, funding, and education. In addition, we also identified demographic, institutional, and residency-related factors that were significantly associated with educational offerings and logistical challenges. A cross-sectional survey was electronically administered to pediatric residency programs with GH tracks. Statistical analyses included frequencies to describe GH track characteristics. Fisher's exact tests were used to identify bivariate associations between track structure and funding with educational offerings and logistical challenges. Leaders of 32 pediatric GH tracks (67%) completed the survey. The majority of GH tracks were completed within the 3 years of residency (94%) and identified a GH track director (100%); however, tracks varied in size, enrollment methods, domestic and international partnerships, funding, and evaluations. Dedicated faculty time and GH track budget amounts were associated with more robust infrastructure pertaining to resident international electives, including funding and mentorship. Many tracks did not meet American Academy of Pediatrics recommended standards for clinical international rotations. Despite the presence of multiple similarities among pediatric GH tracks, there are large variations in track structure, education, and funding. The results from this study support the proposal of a formal definition and minimum standards for a GH track, which may provide a framework for quality, consistency, and comparison of GH tracks. Copyright © 2018. Published by Elsevier Inc.

Oxygen and Temperature Effects on Vertically Migrating Animals in Oxygen Minimum Zones

NASA Astrophysics Data System (ADS)

Seibel, B.

2016-02-01

Large populations of oceanic nekton and zooplankton undergo daily migrations from shallow water at night to depths greater than 200 m during the daytime. In some regions, these migrations cross extreme gradients of temperature, oxygen and carbon dioxide. Oxygen minimum zones (OMZs) are extensive and characterized by deep-water (100-800 m) oxygen partial pressures that would be lethal to most marine organisms, yet are tolerated by vertical migrators. Climate change is predicted to further deplete oxygen, and measurable reductions in oxygen have already been documented in some regions. Increases in shallow water temperature and carbon dioxide are occurring simultaneously. Oxygen levels and temperature are important drivers of biodiversity and distribution, and documented changes in community structure and function are reportedly associated with OMZ expansion and warming. Here I answer fundamental questions concerning zooplankton distributions, adaptations, and functions in oxygen minimum zones. In particular I report that metabolic suppression is a common strategy that facilitates diel occupancy of extreme hypoxia in many oceanic taxa. Anaerobic metabolic pathways play a minimal role in compensating for reduced aerobic ATP production. Numerous epigenetic mechanisms lead to reductions in energetically costly cellular processes, such as transcription and translation. Total metabolism is reduced by 50% or more during exposure to levels of hypoxia that characterize the daytime habitat for most vertically-migrating zooplankton. I further show that many migrators approach their upper thermal maximum in shallow water at night. Thus expanding OMZs and global warming may together compress the habitable depth range for many species.

Automated identification and tracking of polar-cap plasma patches at solar minimum

NASA Astrophysics Data System (ADS)

Burston, R.; Hodges, K.; Astin, I.; Jayachandran, P. T.

2014-03-01

A method of automatically identifying and tracking polar-cap plasma patches, utilising data inversion and feature-tracking methods, is presented. A well-established and widely used 4-D ionospheric imaging algorithm, the Multi-Instrument Data Assimilation System (MIDAS), inverts slant total electron content (TEC) data from ground-based Global Navigation Satellite System (GNSS) receivers to produce images of the free electron distribution in the polar-cap ionosphere. These are integrated to form vertical TEC maps. A flexible feature-tracking algorithm, TRACK, previously used extensively in meteorological storm-tracking studies is used to identify and track maxima in the resulting 2-D data fields. Various criteria are used to discriminate between genuine patches and "false-positive" maxima such as the continuously moving day-side maximum, which results from the Earth's rotation rather than plasma motion. Results for a 12-month period at solar minimum, when extensive validation data are available, are presented. The method identifies 71 separate structures consistent with patch motion during this time. The limitations of solar minimum and the consequent small number of patches make climatological inferences difficult, but the feasibility of the method for patches larger than approximately 500 km in scale is demonstrated and a larger study incorporating other parts of the solar cycle is warranted. Possible further optimisation of discrimination criteria, particularly regarding the definition of a patch in terms of its plasma concentration enhancement over the surrounding background, may improve results.

A global analysis of the concentration and dynamics of non-structural carbohydrates in plants: does it matter under global change? (Invited)

NASA Astrophysics Data System (ADS)

Sala, A.; Martínez-Vilalta, J.; Asencio, M.; Lloret, F.; Palacio, S.; Galiano, L.; Hoch, G.; Piper, F.

2013-12-01

Forests store significant amounts of C globally and recent reports of forest mortality world-wide have generated strong concern. Evidence suggests that increasing drought associated with climate change is a primary cause of tree stress and subsequent mortality. This has generated an urgent need to predict how forests will cope with increasing stress. Storage of non-structural C compounds (NSC, compounds not permanently invested in structural biomass that can later be used to support diverse plant functions) is critical for survival during periods when C assimilation does not meet demand. However, remarkable knowledge gaps exist to accurately predict plant growth and survival under climate change. Although trees accumulate relatively large pools of NSC, there is a strong debate on how these pools build up over time. On the one hand, it is frequently assumed that the build- up of NSC in trees occurs when supply via photosynthesis exceeds overall demands. If so, the abundant NSC pools in trees reflect an overabundance of C in the long term. An alternative explanation is that trees regulate NSC storage to maintain sufficient pools to cope with asynchronies between demand and supply and with stresses that long lived plants inevitably experience during their life time. However, our understanding of whether and how trees regulate storage in the long term is minimal. Here, we assembled a new global database to examine broad patterns of seasonal NSC variation across organs, life forms and biomes, and the degree to which NSC storage is depleted in plants under a wide range of natural conditions. We compiled seasonal data (at least three measurements over a minimum of four months) for ca. 200 wild species under natural conditions. On average, NSC account for ca. 8-10% of dry plant biomass. NSC and starch concentrations do not vary significantly with biome, but soluble sugars (SS) in plants from Mediterranean biomes are higher than in temperate or tropical biomes. On average, seasonal NSC minimums are between 50 and 60% of the average, indicating that plants rarely deplete NSC. NSC, starch and SS vary strongly seasonally, with a strong depletion of SS during the growing season and a general increase during winter months, particularly in boreal and temperate biomes. In Mediterranean biomes, there is a second SS peak during the dry period. Importantly, with the exception of tropical biomes, the decrease of SS during the growing season is generally accompanied with increases in starch (especially in stems and leaves) despite constant or even decreasing NSC concentrations. These results suggest that during the growing season plants maintain or accumulate reserve compounds, even under high growth demand. Our results tentatively suggest that, on a seasonal basis, plants put aside storage C compounds during periods of maximum growth. Our results are also consistent with an important role of carbon storage in osmotic regulation to cope with winter cold and summer drought.

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.

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.

On the existence and uniqueness of minima and maxima on spheres of the integral functional of the calculus of variations

NASA Astrophysics Data System (ADS)

Ricceri, Biagio

2006-12-01

Given a bounded domain [Omega][subset of]Rn, we prove that if is a C1 function whose gradient is Lipschitzian in Rn+1 and non-zero at 0, then, for each r>0 small enough, the restriction of the integral functional to the sphere has a unique global minimum and a unique global maximum.

Conformational Analysis of Free and Bound Retinoic Acid

PubMed Central

Fu, Zheng; Li, Xue; Merz, Kenneth M.

2012-01-01

The conformational profiles of unbound all-trans and 9-cis retinoic acid (RA) have been determined using classical and quantum mechanical calculations. Sixty-six all-trans-RA (ATRA) and forty-eight 9-cis-RA energy minimum conformers were identified via HF/6-31G* geometry optimizations in vacuo. Their relative conformational energies were estimated utilizing the M06, M06-2x and MP2 methods combined with the 6-311+G(d,p), aug-cc-pVDZ and aug-cc-pVTZ basis sets, as well as complete basis set MP2 extrapolations using the latter two basis sets. Single-point energy calculations performed with the M06-2x density functional were found to yield similar results to MP2/CBS for the low-energy retinoic acid conformations. Not unexpectedly, the conformational propensities of retinoic acid were governed by the orientation and arrangement of the torsion angles associated with the polyene tail. We also used previously reported QM/MM X-ray refinement results on four ATRA-protein crystal structures plus one newly refined 9-cis-RA complex (PDB ID 1XDK) in order to investigate the conformational preferences of bound retinoic acid. In the re-refined RA conformers the conjugated double bonds are nearly coplanar, which is consistent with the global minimum identified by the Omega/QM method rather than the corresponding crystallographically determined conformations given in the PDB. Consequently, a 91.3% average reduction of the local strain energy in the gas phase, as well as 92.1% in PCM solvent, was observed using the QM/MM refined structures versus the PDB deposited RA conformations. These results thus demonstrate that our QM/MM X-ray refinement approach can significantly enhance the quality of X-ray crystal structures refined by conventional refinement protocols, thereby providing reliable drug-target structural information for use in structure-based drug discovery applications. PMID:22844234

Understanding the futility of countries' obligations for health rights: realising justice for the global poor.

PubMed

Barugahare, John; Lie, Reidar K

2016-06-03

Although health is a right of all individuals without any distinction, the realisation of this right has remained very difficult for the marginalised populations of poor countries. Inequitable distribution of health opportunities globally is a major factor in explaining why this is the case. Whereas the Protection, Promotion and Fulfilment of the health rights of poor country citizens are a joint responsibility of both domestic and external governments, most governments flout their obligations. So far disproportionate effort has been dedicated to reaffirming and interpreting these obligations as opposed to investigating the fundamental question regarding why these obligations have nevertheless remained largely unfulfilled. Further the normative question regarding what ought to be done about the shortcomings of current obligations has been largely ignored. We conduct a critical content analysis of existing literature on efforts towards the realisation of the health rights of marginalised populations in our attempt to ascertain their capacity to guarantee basic health opportunities to marginalised populations. In our analysis we treat issues of 'health rights' and 'justice in global health' as having unity of purpose - guaranteeing basic health opportunities to the marginalised populations. We identify two sets of reasons for the failure of present obligations for global distributive justice in general: a set of 'superficial reasons' and a set of 'fundamental reasons' which account for the superficial reasons. In order to overcome these reasons we propose a strategy which consists in specifying a number of minimum and less-demanding obligations for both external and domestic governments to guarantee to all individuals a certain threshold of health goods and services. We argue that these minimum obligations can be freely accepted and fully complied with or enforced with "a thin system of enforcement" without significant threat to national sovereignty and autonomy. The futility of countries' obligations for the health rights of the global poor as is the case with global distributive injustice is because of lack of political will to specify and enforce such obligations. Minimum obligations should be specified and enforced with a "thin system" which is consistent with principles of national sovereignty and autonomy.

Global vegetation phenology from Moderate Resolution Imaging Spectroradiometer (MODIS): Evaluation of global patterns and comparison with in situ measurements

NASA Astrophysics Data System (ADS)

Zhang, Xiaoyang; Friedl, Mark A.; Schaaf, Crystal B.

2006-12-01

In the last two decades the availability of global remote sensing data sets has provided a new means of studying global patterns and dynamics in vegetation. The vast majority of previous work in this domain has used data from the Advanced Very High Resolution Radiometer, which until recently was the primary source of global land remote sensing data. In recent years, however, a number of new remote sensing data sources have become available that have significantly improved the capability of remote sensing to monitor global ecosystem dynamics. In this paper, we describe recent results using data from NASA's Moderate Resolution Imaging Spectroradiometer to study global vegetation phenology. Using a novel new method based on fitting piecewise logistic models to time series data from MODIS, key transition dates in the annual cycle(s) of vegetation growth can be estimated in an ecologically realistic fashion. Using this method we have produced global maps of seven phenological metrics at 1-km spatial resolution for all ecosystems exhibiting identifiable annual phenologies. These metrics include the date of year for (1) the onset of greenness increase (greenup), (2) the onset of greenness maximum (maturity), (3) the onset of greenness decrease (senescence), and (4) the onset of greenness minimum (dormancy). The three remaining metrics are the growing season minimum, maximum, and summation of the enhanced vegetation index derived from MODIS. Comparison of vegetation phenology retrieved from MODIS with in situ measurements shows that these metrics provide realistic estimates of the four transition dates identified above. More generally, the spatial distribution of phenological metrics estimated from MODIS data is qualitatively realistic, and exhibits strong correspondence with temperature patterns in mid- and high-latitude climates, with rainfall seasonality in seasonally dry climates, and with cropping patterns in agricultural areas.

Modelling machine ensembles with discrete event dynamical system theory

NASA Technical Reports Server (NTRS)

Hunter, Dan

1990-01-01

Discrete Event Dynamical System (DEDS) theory can be utilized as a control strategy for future complex machine ensembles that will be required for in-space construction. The control strategy involves orchestrating a set of interactive submachines to perform a set of tasks for a given set of constraints such as minimum time, minimum energy, or maximum machine utilization. Machine ensembles can be hierarchically modeled as a global model that combines the operations of the individual submachines. These submachines are represented in the global model as local models. Local models, from the perspective of DEDS theory , are described by the following: a set of system and transition states, an event alphabet that portrays actions that takes a submachine from one state to another, an initial system state, a partial function that maps the current state and event alphabet to the next state, and the time required for the event to occur. Each submachine in the machine ensemble is presented by a unique local model. The global model combines the local models such that the local models can operate in parallel under the additional logistic and physical constraints due to submachine interactions. The global model is constructed from the states, events, event functions, and timing requirements of the local models. Supervisory control can be implemented in the global model by various methods such as task scheduling (open-loop control) or implementing a feedback DEDS controller (closed-loop control).

Conformations of n-butyl imidazole: matrix isolation infrared and DFT studies.

PubMed

Ramanathan, N; Sundararajan, K; Sankaran, K

2015-03-15

Conformations of n-butyl imidazole (B-IMID) were studied using matrix isolation infrared spectroscopy by trapping in argon, xenon and nitrogen matrixes using an effusive nozzle source. The experimental studies were supported by DFT computations performed at the B3LYP/6-311++G(d,p) level. Computations identified nine unique minima for B-IMID, corresponding to conformers with tg(±)tt, tg(±)g(∓)t, tg(±)g(±)t, tg(±)tg(±), tg(±)tg(∓), tg(±)g(∓)g(∓), tg(±)g(±)g(±), tg(±)g(∓)g(±) and tg(±)g(±)g(∓) structures, given in order of increasing energy. Computations of the transition state structures connecting the higher energy conformers to the global minimum, tg(±)tt structure were carried out. The barriers for the conformer inter-conversion were found to be ∼2 kcal/mol. Natural Bond Orbital (NBO) analysis was performed to understand the reasons for conformational preferences in B-IMID. Copyright © 2014 Elsevier B.V. All rights reserved.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1986-01-01

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Cross Validation Through Two-Dimensional Solution Surface for Cost-Sensitive SVM.

PubMed

Gu, Bin; Sheng, Victor S; Tay, Keng Yeow; Romano, Walter; Li, Shuo

2017-06-01

Model selection plays an important role in cost-sensitive SVM (CS-SVM). It has been proven that the global minimum cross validation (CV) error can be efficiently computed based on the solution path for one parameter learning problems. However, it is a challenge to obtain the global minimum CV error for CS-SVM based on one-dimensional solution path and traditional grid search, because CS-SVM is with two regularization parameters. In this paper, we propose a solution and error surfaces based CV approach (CV-SES). More specifically, we first compute a two-dimensional solution surface for CS-SVM based on a bi-parameter space partition algorithm, which can fit solutions of CS-SVM for all values of both regularization parameters. Then, we compute a two-dimensional validation error surface for each CV fold, which can fit validation errors of CS-SVM for all values of both regularization parameters. Finally, we obtain the CV error surface by superposing K validation error surfaces, which can find the global minimum CV error of CS-SVM. Experiments are conducted on seven datasets for cost sensitive learning and on four datasets for imbalanced learning. Experimental results not only show that our proposed CV-SES has a better generalization ability than CS-SVM with various hybrids between grid search and solution path methods, and than recent proposed cost-sensitive hinge loss SVM with three-dimensional grid search, but also show that CV-SES uses less running time.

The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments.

PubMed

Granata, Daniele; Baftizadeh, Fahimeh; Habchi, Johnny; Galvagnion, Celine; De Simone, Alfonso; Camilloni, Carlo; Laio, Alessandro; Vendruscolo, Michele

2015-10-26

The free energy landscape theory has been very successful in rationalizing the folding behaviour of globular proteins, as this representation provides intuitive information on the number of states involved in the folding process, their populations and pathways of interconversion. We extend here this formalism to the case of the Aβ40 peptide, a 40-residue intrinsically disordered protein fragment associated with Alzheimer's disease. By using an advanced sampling technique that enables free energy calculations to reach convergence also in the case of highly disordered states of proteins, we provide a precise structural characterization of the free energy landscape of this peptide. We find that such landscape has inverted features with respect to those typical of folded proteins. While the global free energy minimum consists of highly disordered structures, higher free energy regions correspond to a large variety of transiently structured conformations with secondary structure elements arranged in several different manners, and are not separated from each other by sizeable free energy barriers. From this peculiar structure of the free energy landscape we predict that this peptide should become more structured and not only more compact, with increasing temperatures, and we show that this is the case through a series of biophysical measurements.

The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments

PubMed Central

Granata, Daniele; Baftizadeh, Fahimeh; Habchi, Johnny; Galvagnion, Celine; De Simone, Alfonso; Camilloni, Carlo; Laio, Alessandro; Vendruscolo, Michele

2015-01-01

The free energy landscape theory has been very successful in rationalizing the folding behaviour of globular proteins, as this representation provides intuitive information on the number of states involved in the folding process, their populations and pathways of interconversion. We extend here this formalism to the case of the Aβ40 peptide, a 40-residue intrinsically disordered protein fragment associated with Alzheimer’s disease. By using an advanced sampling technique that enables free energy calculations to reach convergence also in the case of highly disordered states of proteins, we provide a precise structural characterization of the free energy landscape of this peptide. We find that such landscape has inverted features with respect to those typical of folded proteins. While the global free energy minimum consists of highly disordered structures, higher free energy regions correspond to a large variety of transiently structured conformations with secondary structure elements arranged in several different manners, and are not separated from each other by sizeable free energy barriers. From this peculiar structure of the free energy landscape we predict that this peptide should become more structured and not only more compact, with increasing temperatures, and we show that this is the case through a series of biophysical measurements. PMID:26498066

Communication: An accurate global potential energy surface for the ground electronic state of ozone

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

Dawes, Richard, E-mail: dawesr@mst.edu, E-mail: hguo@unm.edu; Lolur, Phalgun; Li, Anyang

We report a new full-dimensional and global potential energy surface (PES) for the O + O{sub 2} → O{sub 3} ozone forming reaction based on explicitly correlated multireference configuration interaction (MRCI-F12) data. It extends our previous [R. Dawes, P. Lolur, J. Ma, and H. Guo, J. Chem. Phys. 135, 081102 (2011)] dynamically weighted multistate MRCI calculations of the asymptotic region which showed the widely found submerged reef along the minimum energy path to be the spurious result of an avoided crossing with an excited state. A spin-orbit correction was added and the PES tends asymptotically to the recently developed long-rangemore » electrostatic model of Lepers et al. [J. Chem. Phys. 137, 234305 (2012)]. This PES features: (1) excellent equilibrium structural parameters, (2) good agreement with experimental vibrational levels, (3) accurate dissociation energy, and (4) most-notably, a transition region without a spurious reef. The new PES is expected to allow insight into the still unresolved issues surrounding the kinetics, dynamics, and isotope signature of ozone.« less

A globally convergent Lagrange and barrier function iterative algorithm for the traveling salesman problem.

PubMed

Dang, C; Xu, L

2001-03-01

In this paper a globally convergent Lagrange and barrier function iterative algorithm is proposed for approximating a solution of the traveling salesman problem. The algorithm employs an entropy-type barrier function to deal with nonnegativity constraints and Lagrange multipliers to handle linear equality constraints, and attempts to produce a solution of high quality by generating a minimum point of a barrier problem for a sequence of descending values of the barrier parameter. For any given value of the barrier parameter, the algorithm searches for a minimum point of the barrier problem in a feasible descent direction, which has a desired property that the nonnegativity constraints are always satisfied automatically if the step length is a number between zero and one. At each iteration the feasible descent direction is found by updating Lagrange multipliers with a globally convergent iterative procedure. For any given value of the barrier parameter, the algorithm converges to a stationary point of the barrier problem without any condition on the objective function. Theoretical and numerical results show that the algorithm seems more effective and efficient than the softassign algorithm.

Entropy as a Gene-Like Performance Indicator Promoting Thermoelectric Materials.

PubMed

Liu, Ruiheng; Chen, Hongyi; Zhao, Kunpeng; Qin, Yuting; Jiang, Binbin; Zhang, Tiansong; Sha, Gang; Shi, Xun; Uher, Ctirad; Zhang, Wenqing; Chen, Lidong

2017-10-01

High-throughput explorations of novel thermoelectric materials based on the Materials Genome Initiative paradigm only focus on digging into the structure-property space using nonglobal indicators to design materials with tunable electrical and thermal transport properties. As the genomic units, following the biogene tradition, such indicators include localized crystal structural blocks in real space or band degeneracy at certain points in reciprocal space. However, this nonglobal approach does not consider how real materials differentiate from others. Here, this study successfully develops a strategy of using entropy as the global gene-like performance indicator that shows how multicomponent thermoelectric materials with high entropy can be designed via a high-throughput screening method. Optimizing entropy works as an effective guide to greatly improve the thermoelectric performance through either a significantly depressed lattice thermal conductivity down to its theoretical minimum value and/or via enhancing the crystal structure symmetry to yield large Seebeck coefficients. The entropy engineering using multicomponent crystal structures or other possible techniques provides a new avenue for an improvement of the thermoelectric performance beyond the current methods and approaches. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Travel time tomography with local image regularization by sparsity constrained dictionary learning

NASA Astrophysics Data System (ADS)

Bianco, M.; Gerstoft, P.

2017-12-01

We propose a regularization approach for 2D seismic travel time tomography which models small rectangular groups of slowness pixels, within an overall or `global' slowness image, as sparse linear combinations of atoms from a dictionary. The groups of slowness pixels are referred to as patches and a dictionary corresponds to a collection of functions or `atoms' describing the slowness in each patch. These functions could for example be wavelets.The patch regularization is incorporated into the global slowness image. The global image models the broad features, while the local patch images incorporate prior information from the dictionary. Further, high resolution slowness within patches is permitted if the travel times from the global estimates support it. The proposed approach is formulated as an algorithm, which is repeated until convergence is achieved: 1) From travel times, find the global slowness image with a minimum energy constraint on the pixel variance relative to a reference. 2) Find the patch level solutions to fit the global estimate as a sparse linear combination of dictionary atoms.3) Update the reference as the weighted average of the patch level solutions.This approach relies on the redundancy of the patches in the seismic image. Redundancy means that the patches are repetitions of a finite number of patterns, which are described by the dictionary atoms. Redundancy in the earth's structure was demonstrated in previous works in seismics where dictionaries of wavelet functions regularized inversion. We further exploit redundancy of the patches by using dictionary learning algorithms, a form of unsupervised machine learning, to estimate optimal dictionaries from the data in parallel with the inversion. We demonstrate our approach on densely, but irregularly sampled synthetic seismic images.

Methodological Considerations When Quantifying High-Intensity Efforts in Team Sport Using Global Positioning System Technology.

PubMed

Varley, Matthew C; Jaspers, Arne; Helsen, Werner F; Malone, James J

2017-09-01

Sprints and accelerations are popular performance indicators in applied sport. The methods used to define these efforts using athlete-tracking technology could affect the number of efforts reported. This study aimed to determine the influence of different techniques and settings for detecting high-intensity efforts using global positioning system (GPS) data. Velocity and acceleration data from a professional soccer match were recorded via 10-Hz GPS. Velocity data were filtered using either a median or an exponential filter. Acceleration data were derived from velocity data over a 0.2-s time interval (with and without an exponential filter applied) and a 0.3-second time interval. High-speed-running (≥4.17 m/s 2 ), sprint (≥7.00 m/s 2 ), and acceleration (≥2.78 m/s 2 ) efforts were then identified using minimum-effort durations (0.1-0.9 s) to assess differences in the total number of efforts reported. Different velocity-filtering methods resulted in small to moderate differences (effect size [ES] 0.28-1.09) in the number of high-speed-running and sprint efforts detected when minimum duration was <0.5 s and small to very large differences (ES -5.69 to 0.26) in the number of accelerations when minimum duration was <0.7 s. There was an exponential decline in the number of all efforts as minimum duration increased, regardless of filtering method, with the largest declines in acceleration efforts. Filtering techniques and minimum durations substantially affect the number of high-speed-running, sprint, and acceleration efforts detected with GPS. Changes to how high-intensity efforts are defined affect reported data. Therefore, consistency in data processing is advised.

Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio.

PubMed

Wang, Yu; Li, Feng; Li, Yafei; Chen, Zhongfang

2016-05-03

Designing new materials with novel topological properties and reduced dimensionality is always desirable for material innovation. Here we report the design of a two-dimensional material, namely Be5C2 monolayer on the basis of density functional theory computations. In Be5C2 monolayer, each carbon atom binds with five beryllium atoms in almost the same plane, forming a quasi-planar pentacoordinate carbon moiety. Be5C2 monolayer appears to have good stability as revealed by its moderate cohesive energy, positive phonon modes and high melting point. It is the lowest-energy structure with the Be5C2 stoichiometry in two-dimensional space and therefore holds some promise to be realized experimentally. Be5C2 monolayer is a gapless semiconductor with a Dirac-like point in the band structure and also has an unusual negative Poisson's ratio. If synthesized, Be5C2 monolayer may find applications in electronics and mechanics.

Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

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

Hansen, Christopher S., E-mail: csh297@uowmail.edu.au; Trevitt, Adam J., E-mail: adamt@uow.edu.au; Blanksby, Stephen J.

2015-01-07

The S{sub 1}←S{sub 0} electronic transition of the N-pyridinium ion (C{sub 5}H{sub 5}NH{sup +}) is investigated using ultraviolet photodissociation (PD) spectroscopy of the bare ion and also the N{sub 2}-tagged complex. Gas-phase N-pyridinium ions photodissociate by the loss of molecular hydrogen (H{sub 2}) in the photon energy range 37 000–45 000 cm{sup −1} with structurally diagnostic ion-molecule reactions identifying the 2-pyridinylium ion as the exclusive co-product. The photodissociation action spectra reveal vibronic details that, with the aid of electronic structure calculations, support the proposal that dissociation occurs through an intramolecular rearrangement on the ground electronic state following internal conversion. Quantum chemical calculationsmore » are used to analyze the measured spectra. Most of the vibronic features are attributed to progressions of totally symmetric ring deformation modes and out-of-plane modes active in the isomerization of the planar excited state towards the non-planar excited state global minimum.« less

MHD Modeling of the Solar Wind with Turbulence Transport and Heating

NASA Technical Reports Server (NTRS)

Goldstein, M. L.; Usmanov, A. V.; Matthaeus, W. H.; Breech, B.

2009-01-01

We have developed a magnetohydrodynamic model that describes the global axisymmetric steady-state structure of the solar wind near solar minimum with account for transport of small-scale turbulence associated heating. The Reynolds-averaged mass, momentum, induction, and energy equations for the large-scale solar wind flow are solved simultaneously with the turbulence transport equations in the region from 0.3 to 100 AU. The large-scale equations include subgrid-scale terms due to turbulence and the turbulence (small-scale) equations describe the effects of transport and (phenomenologically) dissipation of the MHD turbulence based on a few statistical parameters (turbulence energy, normalized cross-helicity, and correlation scale). The coupled set of equations is integrated numerically for a source dipole field on the Sun by a time-relaxation method in the corotating frame of reference. We present results on the plasma, magnetic field, and turbulence distributions throughout the heliosphere and on the role of the turbulence in the large-scale structure and temperature distribution in the solar wind.

PREFACE: Trends in Aerospace Manufacturing 2009 International Conference

NASA Astrophysics Data System (ADS)

Ridgway, Keith; Gault, Rosemary; Allen, Adrian

2011-12-01

The aerospace industry is rapidly changing. New aircraft structures are being developed and aero-engines are becoming lighter and more environmentally friendly. In both areas, innovative materials and manufacturing methods are used in an attempt to get maximum performance for minimum cost. At the same time, the structure of the industry has changed and there has been a move from large companies designing, manufacturing components and assembling aircraft to one of large global supply chains headed by large system integrators. All these changes have forced engineers and managers to bring in innovations in design, materials, manufacturing technologies and supply chain management. In September 2009, the Advanced Manufacturing Research Centre (AMRC) at the University of Sheffield held the inaugural Trends in Aerospace Manufacturing conference (TRAM09). This brought together 28 speakers over two days, who presented in sessions on advanced manufacturing trends for the aerospace sector. Areas covered included new materials, including composites, advanced machining, state of the art additive manufacturing techniques, assembly and supply chain issues.

Structure for identifying, locating and quantifying physical phenomena

DOEpatents

Richardson, John G.

2006-10-24

A method and system for detecting, locating and quantifying a physical phenomena such as strain or a deformation in a structure. A minimum resolvable distance along the structure is selected and a quantity of laterally adjacent conductors is determined. Each conductor includes a plurality of segments coupled in series which define the minimum resolvable distance along the structure. When a deformation occurs, changes in the defined energy transmission characteristics along each conductor are compared to determine which segment contains the deformation.

Method and apparatus for identifying, locating and quantifying physical phenomena and structure including same

DOEpatents

Richardson, John G.

2006-01-24

A method and system for detecting, locating and quantifying a physical phenomena such as strain or a deformation in a structure. A minimum resolvable distance along the structure is selected and a quantity of laterally adjacent conductors is determined. Each conductor includes a plurality of segments coupled in series which define the minimum resolvable distance along the structure. When a deformation occurs, changes in the defined energy transmission characteristics along each conductor are compared to determine which segment contains the deformation.

30 CFR 77.216-2 - Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements...

Code of Federal Regulations, 2013 CFR

2013-07-01

... the District Manager. (b) Any changes or modifications to plans for water, sediment, or slurry... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements; changes or modifications; certification. 77.216-2 Section...

30 CFR 77.216-2 - Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements...

Code of Federal Regulations, 2012 CFR

2012-07-01

... the District Manager. (b) Any changes or modifications to plans for water, sediment, or slurry... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements; changes or modifications; certification. 77.216-2 Section...

30 CFR 77.216-2 - Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements...

Code of Federal Regulations, 2011 CFR

2011-07-01

... the District Manager. (b) Any changes or modifications to plans for water, sediment, or slurry... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements; changes or modifications; certification. 77.216-2 Section...

30 CFR 77.216-2 - Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements...

Code of Federal Regulations, 2014 CFR

2014-07-01

... the District Manager. (b) Any changes or modifications to plans for water, sediment, or slurry... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Water, sediment, or slurry impoundments and impounding structures; minimum plan requirements; changes or modifications; certification. 77.216-2 Section...

Ab initio/DFT/GIAO-CCSD(T) calculational study of the t-butyl cation: comparison of experimental data with structures, energetics, IR vibrational frequencies, and 13C NMR chemical shifts indicating preferred C(s) conformation.

PubMed

Rasul, Golam; Chen, Jonathan L; Prakash, G K Surya; Olah, George A

2009-06-18

The C(s) conformation of the tert-butyl cation 3 was established to be the preferred global energy minimum using a combination of ab initio, DFT, and CCSD(T) methodology with correlation-consistent basis sets. The potential energy surface of methyl rotation involving the C(3v), C(s), and C(3h) forms, however, in accord with previous studies, is quite flat. The computed IR absorptions of 3 indicate that it has the greatest degree of electron donation from C-H bonds into the C(+)-C bonds. The experimental (13)C NMR chemical shifts also agree very well with the experimental data.

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.

Global optimization of multicomponent distillation configurations: 2. Enumeration based global minimization algorithm

DOE PAGES

Nallasivam, Ulaganathan; Shah, Vishesh H.; Shenvi, Anirudh A.; ...

2016-02-10

We present a general Global Minimization Algorithm (GMA) to identify basic or thermally coupled distillation configurations that require the least vapor duty under minimum reflux conditions for separating any ideal or near-ideal multicomponent mixture into a desired number of product streams. In this algorithm, global optimality is guaranteed by modeling the system using Underwood equations and reformulating the resulting constraints to bilinear inequalities. The speed of convergence to the globally optimal solution is increased by using appropriate feasibility and optimality based variable-range reduction techniques and by developing valid inequalities. As a result, the GMA can be coupled with already developedmore » techniques that enumerate basic and thermally coupled distillation configurations, to provide for the first time, a global optimization based rank-list of distillation configurations.« less

Theoretical study of the C-H/O-H stretching vibrations in malonaldehyde

NASA Astrophysics Data System (ADS)

Pitsevich, G. A.; Malevich, A. E.; Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Sablinskas, V.; Balevicius, V.

2015-06-01

IR and Raman spectra of the malonaldehyde molecule and its deuterated analogues were calculated in the B3LYP/cc-pVQZ approximation. Anharmonicity effects were taken into account both in the context of a standard model of the second order perturbation theory and by constructing the potential energy surfaces (PES) with a limited number of dimensions using the Cartesian coordinates of the hydroxyl hydrogen atom and the stretching coordinates of С-Н, C-D, O-H, and O-D bonds. It was shown that in each of the two equivalent forms of the molecule, besides the global minimum, an additional local minimum at the PES is formed with the energy more than 3000 cm-1 higher than the energy in the global minimum. Calculations carried out by constructing the 2D and 3D PESs indicate a high anharmonicity level and multiple manifestations of the stretching О-Н vibrations, despite the fact that the model used does not take into account the splitting of the ground-state and excited vibrational energy levels. In particular, the vibration with the frequency 3258 cm-1 may be associated with proton transfer to the region of a local minimum of energy. Comparing the results obtained with the experimental data presented in the literature allowed us to propose a new variant of bands assignments in IR and Raman spectra of the molecule in the spectral region 2500-3500 cm-1.

Photoinduced intramolecular charge transfer (ICT) reaction in trans-methyl p-(dimethylamino) cinnamate: A combined fluorescence measurement and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Chakraborty, Amrita; Kar, Samiran; Guchhait, Nikhil

2006-01-01

The photophysical behaviour of trans-methyl p-(dimethylamino) cinnamate ( t-MDMAC) donor-acceptor system has been investigated by steady-state absorption and emission spectroscopy and quantum chemical calculations. The molecule t-MDMAC shows an emission from the locally excited state in non-polar solvents. In addition to weak local emission, a strong solvent dependent red shifted fluorescence in polar aprotic solvents is attributed to highly polar intramolecular charge transfer state. However, the formation of hydrogen-bonded clusters with polar protic solvents has been suggested from a linear correlation between the observed red shifted fluorescence band maxima with hydrogen bonding parameters ( α). Calculations by ab initio and density functional theory show that the lone pair electron at nitrogen center is out of plane of the benzene ring in the global minimum ground state structure. In the gas phase, a potential energy surface along the twist coordinate at the donor (-NMe 2) and acceptor (-CH = CHCOOMe) sites shows stabilization of S 1 state and destabilization S 2 and S 0 states. A similar potential energy calculation along the twist coordinate in acetonitrile solvent using non-equilibrium polarized continuum model also shows more stabilization of S 1 state relative to other states and supports solvent dependent red shifted emission properties. In all types of calculations it is found that the nitrogen lone pair is delocalized over the benzene ring in the global minimum ground state and is localized on the nitrogen centre at the 90° twisted configuration. The S 1 energy state stabilization along the twist coordinate at the donor site and localized nitrogen lone pair at the perpendicular configuration support well the observed dual fluorescence in terms of proposed twisted intramolecular charge transfer (TICT) model.

Measuring teamwork and conflict among emergency medical technician personnel.

PubMed

Patterson, P Daniel; Weaver, Matthew D; Weaver, Sallie J; Rosen, Michael A; Todorova, Gergana; Weingart, Laurie R; Krackhardt, David; Lave, Judith R; Arnold, Robert M; Yealy, Donald M; Salas, Eduardo

2012-01-01

We sought to develop a reliable and valid tool for measuring teamwork among emergency medical technician (EMT) partnerships. We adapted existing scales and developed new items to measure components of teamwork. After recruiting a convenience sample of 39 agencies, we tested a 122-item draft survey tool (EMT-TEAMWORK). We performed a series of exploratory factor analyses (EFAs) and confirmatory factor analysis (CFA) to test reliability and construct validity, describing variation in domain and global scores using descriptive statistics. We received 687 completed surveys. The EFAs identified a nine-factor solution. We labeled these factors 1) Team Orientation, 2) Team Structure & Leadership, 3) Partner Communication, Team Support, & Monitoring, 4) Partner Trust and Shared Mental Models, 5) Partner Adaptability & Back-Up Behavior, 6) Process Conflict, 7) Strong Task Conflict, 8) Mild Task Conflict, and 9) Interpersonal Conflict. We tested a short-form (30-item SF) and long-form (45-item LF) version. The CFAs determined that both the SF and the LF possess positive psychometric properties of reliability and construct validity. The EMT-TEAMWORK-SF has positive internal consistency properties, with a mean Cronbach's alpha coefficient ≥0.70 across all nine factors (mean = 0.84; minimum = 0.78, maximum = 0.94). The mean Cronbach's alpha coefficient for the EMT-TEAMWORK-LF was 0.87 (minimum = 0.79, maximum = 0.94). There was wide variation in weighted scores across all nine factors and the global score for the SF and LF. Mean scores were lowest for the Team Orientation factor (48.1, standard deviation [SD] 21.5, SF; 49.3, SD 19.8, LF) and highest (more positive) for the Interpersonal Conflict factor (87.7, SD 18.1, for both SF and LF). We developed a reliable and valid survey to evaluate teamwork between EMT partners.

Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of d-Glucose Conformers.

PubMed

Satoh, Hiroko; Oda, Tomohiro; Nakakoji, Kumiyo; Uno, Takeaki; Tanaka, Hiroaki; Iwata, Satoru; Ohno, Koichi

2016-11-08

This paper describes our approach that is built upon the potential energy surface (PES)-based conformational analysis. This approach automatically deduces a conformational transition network, called a conformational reaction route map (r-map), by using the Scaled Hypersphere Search of the Anharmonic Downward Distortion Following method (SHS-ADDF). The PES-based conformational search has been achieved by using large ADDF, which makes it possible to trace only low transition state (TS) barriers while restraining bond lengths and structures with high free energy. It automatically performs sampling the minima and TS structures by simply taking into account the mathematical feature of PES without requiring any a priori specification of variable internal coordinates. An obtained r-map is composed of equilibrium (EQ) conformers connected by reaction routes via TS conformers, where all of the reaction routes are already confirmed during the process of the deduction using the intrinsic reaction coordinate (IRC) method. The postcalculation analysis of the deduced r-map is interactively carried out using the RMapViewer software we have developed. This paper presents computational details of the PES-based conformational analysis and its application to d-glucose. The calculations have been performed for an isolated glucose molecule in the gas phase at the RHF/6-31G level. The obtained conformational r-map for α-d-glucose is composed of 201 EQ and 435 TS conformers and that for β-d-glucose is composed of 202 EQ and 371 TS conformers. For the postcalculation analysis of the conformational r-maps by using the RMapViewer software program we have found multiple minimum energy paths (MEPs) between global minima of 1 C 4 and 4 C 1 chair conformations. The analysis using RMapViewer allows us to confirm the thermodynamic and kinetic predominance of 4 C 1 conformations; that is, the potential energy of the global minimum of 4 C 1 is lower than that of 1 C 4 (thermodynamic predominance) and that the highest energy of those of all the TS structures along a route from 4 C 1 to 1 C 4 is lower than that of 1 C 4 to 4 C 1 (kinetic predominance).

Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions.

PubMed

Duong, Minh V; Nguyen, Hieu T; Mai, Tam V-T; Huynh, Lam K

2018-01-03

Master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) has shown to be a powerful framework for modeling kinetic and dynamic behaviors of a complex gas-phase chemical system on a complicated multiple-species and multiple-channel potential energy surface (PES) for a wide range of temperatures and pressures. Derived from the ME time-resolved species profiles, the macroscopic or phenomenological rate coefficients are essential for many reaction engineering applications including those in combustion and atmospheric chemistry. Therefore, in this study, a least-squares-based approach named Global Minimum Profile Error (GMPE) was proposed and implemented in the MultiSpecies-MultiChannel (MSMC) code (Int. J. Chem. Kinet., 2015, 47, 564) to extract macroscopic rate coefficients for such a complicated system. The capability and limitations of the new approach were discussed in several well-defined test cases.

Dumbo heavy lifter aircraft

NASA Technical Reports Server (NTRS)

Riester, Peter; Ellis, Colleen; Wagner, Michael; Orren, Scott; Smith, Byron; Skelly, Michael; Zgraggen, Craig; Webber, Matt

1992-01-01

The world is rapidly changing from one with two military superpowers, with which most countries were aligned, to one with many smaller military powers. In this environment, the United States cannot depend on the availability of operating bases from which to respond to crises requiring military intervention. Several studies (e.g. the SAB Global Reach, Global Power Study) have indicated an increased need to be able to rapidly transport large numbers of troops and equipment from the continental United States to potential trouble spots throughout the world. To this end, a request for proposals (RFP) for the concept design of a large aircraft capable of 'projecting' a significant military force without reliance on surface transportation was developed. These design requirements are: minimum payload of 400,000 pounds at 2.5 g maneuver load factor; minimum unfueled range of 6,000 nautical miles; and aircraft must operate from existing domestic air bases and use existing airbases or sites of opportunity at the destination.

Obligations of low income countries in ensuring equity in global health financing.

PubMed

Barugahare, John; Lie, Reidar K

2015-09-08

Despite common recognition of joint responsibility for global health by all countries particularly to ensure justice in global health, current discussions of countries' obligations for global health largely ignore obligations of developing countries. This is especially the case with regards to obligations relating to health financing. Bearing in mind that it is not possible to achieve justice in global health without achieving equity in health financing at both domestic and global levels, our aim is to show how fulfilling the obligation we propose will make it easy to achieve equity in health financing at both domestic and international levels. Achieving equity in global health financing is a crucial step towards achieving justice in global health. Our general view is that current discussions on global health equity largely ignore obligations of Low Income Country (LIC) governments and we recommend that these obligations should be mainstreamed in current discussions. While we recognise that various obligations need to be fulfilled in order to ultimately achieve justice in global health, for lack of space we prioritise obligations for health financing. Basing on the evidence that in most LICs health is not given priority in annual budget allocations, we propose that LIC governments should bear an obligation to allocate a certain minimum percent of their annual domestic budget resources to health, while they await external resources to supplement domestic ones. We recommend and demonstrate a mechanism for coordinating this obligation so that if the resulting obligations are fulfilled by both LIC and HIC governments it will be easy to achieve equity in global health financing. Although achieving justice in global health will depend on fulfillment of different categories of obligations, ensuring inter- and intra-country equity in health financing is pivotal. This can be achieved by requiring all LIC governments to allocate a certain optimal per cent of their domestic budget resources to health while they await external resources to top up in order to cover the whole cost of the minimum health opportunities for LIC citizens.

An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine.

PubMed

Florence, Alastair J; Johnston, Andrea; Price, Sarah L; Nowell, Harriott; Kennedy, Alan R; Shankland, Norman

2006-09-01

An automated parallel crystallisation search for physical forms of carbamazepine, covering 66 solvents and five crystallisation protocols, identified three anhydrous polymorphs (forms I-III), one hydrate and eight organic solvates, including the single-crystal structures of three previously unreported solvates (N,N-dimethylformamide (1:1); hemi-furfural; hemi-1,4-dioxane). Correlation of physical form outcome with the crystallisation conditions demonstrated that the solvent adopts a relatively nonspecific role in determining which polymorph is obtained, and that the previously reported effect of a polymer template facilitating the formation of form IV could not be reproduced by solvent crystallisation alone. In the accompanying computational search, approximately half of the energetically feasible predicted crystal structures exhibit the C=O...H--N R2(2)(8)dimer motif that is observed in the known polymorphs, with the most stable correctly corresponding to form III. Most of the other energetically feasible structures, including the global minimum, have a C=O...H--N C(4) chain hydrogen bond motif. No such chain structures were observed in this or any other previously published work, suggesting that kinetic, rather than thermodynamic, factors determine which of the energetically feasible crystal structures are observed experimentally, with the kinetics apparently favouring nucleation of crystal structures based on the CBZ-CBZ R2(2)(8) motif. (c) 2006 Wiley-Liss, Inc. and the American Pharmacists Association.

Structure determination in 55-atom Li-Na and Na-K nanoalloys.

PubMed

Aguado, Andrés; López, José M

2010-09-07

The structure of 55-atom Li-Na and Na-K nanoalloys is determined through combined empirical potential (EP) and density functional theory (DFT) calculations. The potential energy surface generated by the EP model is extensively sampled by using the basin hopping technique, and a wide diversity of structural motifs is reoptimized at the DFT level. A composition comparison technique is applied at the DFT level in order to make a final refinement of the global minimum structures. For dilute concentrations of one of the alkali atoms, the structure of the pure metal cluster, namely, a perfect Mackay icosahedron, remains stable, with the minority component atoms entering the host cluster as substitutional impurities. At intermediate concentrations, the nanoalloys adopt instead a core-shell polyicosahedral (p-Ih) packing, where the element with smaller atomic size and larger cohesive energy segregates to the cluster core. The p-Ih structures show a marked prolate deformation, in agreement with the predictions of jelliumlike models. The electronic preference for a prolate cluster shape, which is frustrated in the 55-atom pure clusters due to the icosahedral geometrical shell closing, is therefore realized only in the 55-atom nanoalloys. An analysis of the electronic densities of states suggests that photoelectron spectroscopy would be a sufficiently sensitive technique to assess the structures of nanoalloys with fixed size and varying compositions.

Differences in Multitask Resource Reallocation After Change in Task Values.

PubMed

Matton, Nadine; Paubel, Pierre; Cegarra, Julien; Raufaste, Eric

2016-12-01

The objective was to characterize multitask resource reallocation strategies when managing subtasks with various assigned values. When solving a resource conflict in multitasking, Salvucci and Taatgen predict a globally rational strategy will be followed that favors the most urgent subtask and optimizes global performance. However, Katidioti and Taatgen identified a locally rational strategy that optimizes only a subcomponent of the whole task, leading to detrimental consequences on global performance. Moreover, the question remains open whether expertise would have an impact on the choice of the strategy. We adopted a multitask environment used for pilot selection with a change in emphasis on two out of four subtasks while all subtasks had to be maintained over a minimum performance. A laboratory eye-tracking study contrasted 20 recently selected pilot students considered as experienced with this task and 15 university students considered as novices. When two subtasks were emphasized, novices focused their resources particularly on one high-value subtask and failed to prevent both low-value subtasks falling below minimum performance. On the contrary, experienced people delayed the processing of one low-value subtask but managed to optimize global performance. In a multitasking environment where some subtasks are emphasized, novices follow a locally rational strategy whereas experienced participants follow a globally rational strategy. During complex training, trainees are only able to adjust their resource allocation strategy to subtask emphasis changes once they are familiar with the multitasking environment. © 2016, Human Factors and Ergonomics Society.

Intelligent Advanced Communications IP Telephony Feasibility for the U.S. Navy: Phase 2

DTIC Science & Technology

2009-03-31

PDAs) and smart phones. In addition, it considers how solutions integrate on-premise enterprise functions with the functions of mobile operators...and Control System GIG Global Information Grid GigE Gigabit Ethernet GIPS Global IP Solutions Inc. GMSK Gaussian Minimum Shift Keying GPHY Gigabit...Feasibility for the U.S. Navy – Phase 2 UAC User Agent Client UART Universal Asynchronous Receiver/Transmitter UAS User Agent Server UCR

The Minimum Wage, Restaurant Prices, and Labor Market Structure

ERIC Educational Resources Information Center

Aaronson, Daniel; French, Eric; MacDonald, James

2008-01-01

Using store-level and aggregated Consumer Price Index data, we show that restaurant prices rise in response to minimum wage increases under several sources of identifying variation. We introduce a general model of employment determination that implies minimum wage hikes cause prices to rise in competitive labor markets but potentially fall in…

Suitable Environmental Ranges for Potential Coral Reef Habitats in the Tropical Ocean

PubMed Central

Guan, Yi; Hohn, Sönke; Merico, Agostino

2015-01-01

Coral reefs are found within a limited range of environmental conditions or tolerance limits. Estimating these limits is a critical prerequisite for understanding the impacts of climate change on the biogeography of coral reefs. Here we used the diagnostic model ReefHab to determine the current environmental tolerance limits for coral reefs and the global distribution of potential coral reef habitats as a function of six factors: temperature, salinity, nitrate, phosphate, aragonite saturation state, and light. To determine these tolerance limits, we extracted maximum and minimum values of all environmental variables in corresponding locations where coral reefs are present. We found that the global, annually averaged tolerance limits for coral reefs are 21.7—29.6 °C for temperature, 28.7—40.4 psu for salinity, 4.51 μmol L-1 for nitrate, 0.63 μmol L-1 for phosphate, and 2.82 for aragonite saturation state. The averaged minimum light intensity in coral reefs is 450 μmol photons m-2 s-1. The global area of potential reef habitats calculated by the model is 330.5 × 103 km2. Compared with previous studies, the tolerance limits for temperature, salinity, and nutrients have not changed much, whereas the minimum value of aragonite saturation in coral reef waters has decreased from 3.28 to 2.82. The potential reef habitat area calculated with ReefHab is about 121×103 km2 larger than the area estimated from the charted reefs, suggesting that the growth potential of coral reefs is higher than currently observed. PMID:26030287

Suitable environmental ranges for potential coral reef habitats in the tropical ocean.

PubMed

Guan, Yi; Hohn, Sönke; Merico, Agostino

2015-01-01

Coral reefs are found within a limited range of environmental conditions or tolerance limits. Estimating these limits is a critical prerequisite for understanding the impacts of climate change on the biogeography of coral reefs. Here we used the diagnostic model ReefHab to determine the current environmental tolerance limits for coral reefs and the global distribution of potential coral reef habitats as a function of six factors: temperature, salinity, nitrate, phosphate, aragonite saturation state, and light. To determine these tolerance limits, we extracted maximum and minimum values of all environmental variables in corresponding locations where coral reefs are present. We found that the global, annually averaged tolerance limits for coral reefs are 21.7-29.6 °C for temperature, 28.7-40.4 psu for salinity, 4.51 μmol L-1 for nitrate, 0.63 μmol L-1 for phosphate, and 2.82 for aragonite saturation state. The averaged minimum light intensity in coral reefs is 450 μmol photons m-2 s-1. The global area of potential reef habitats calculated by the model is 330.5 × 103 km2. Compared with previous studies, the tolerance limits for temperature, salinity, and nutrients have not changed much, whereas the minimum value of aragonite saturation in coral reef waters has decreased from 3.28 to 2.82. The potential reef habitat area calculated with ReefHab is about 121×103 km2 larger than the area estimated from the charted reefs, suggesting that the growth potential of coral reefs is higher than currently observed.

Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2-5.

PubMed

Karthikeyan, S; Lee, Han Myoung; Kim, Kwang S

2010-10-12

There are no clear conclusions over the structures of the acetylene clusters. In this regard, we have carried out high-level calculations for acetylene clusters (C2H2)2-5 using dispersion-corrected density functional theory (DFT-D), Møller-Plesset second-order perturbation theory (MP2); and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set limit. The lowest energy structure of the acetylene dimer has a T-shaped structure of C2v symmetry, but it is nearly isoenergetic to the displaced stacked structure of C2h symmetry. We find that the structure shows the quantum statistical distribution for configurations between the T-shaped and displaced stacked structures for which the average angle (|θ̃|) between two acetylene molecules would be 53-78°, close to the T-shaped structure. The trimer has a triangular structure of C3h symmetry. The tetramer has two lowest energy isomers of S4 and C2h symmetry in zero-point energy (ZPE)-uncorrected energy (ΔEe), but one lowest energy isomer of C2v symmetry in ZPE-corrected energy (ΔE0). For the pentamer, the global minimum structure is C1 symmetry with eight sets of T-type π-H interactions and a set of π-π interactions. Our high-level ab initio calculations are consistent with available experimental data.

Low-energy tautomers and conformers of neutral and protonated arginine.

PubMed

Rak, J; Skurski, P; Simons, J; Gutowski, M

2001-11-28

The relative stabilities of zwitterionic and canonical forms of neutral arginine and of its protonated derivative were studied by using ab initio electronic structure methods. Trial structures were first identified at the PM3 level of theory with use of a genetic algorithm to systematically vary geometrical parameters. Further geometry optimizations of these structures were performed at the MP2 and B3LYP levels of theory with basis sets of the 6-31++G** quality. The final energies were determined at the CCSD/6-31++G** level and corrected for thermal effects determined at the B3LYP level. Two new nonzwitterionic structures of the neutral were identified, and one of them is the lowest energy structure found so far. The five lowest energy structures of neutral arginine are all nonzwitterionic in nature and are clustered within a narrow energy range of 2.3 kcal/mol. The lowest energy zwitterion structure is less stable than the lowest nonzwitterion structure by 4.0 kcal/mol. For no level of theory is a zwitterion structure suggested to be the global minimum. The calculated proton affinity of 256.3 kcal/mol and gas-phase basicity of 247.8 kcal/mol of arginine are in reasonable agreement with the measured values of 251.2 and 240.6 kcal/mol, respectively. The calculated vibrational characteristics of the low-energy structures of neutral arginine provide an alternative interpretation of the IR-CRLAS spectrum (Chapo et al. J. Am. Chem. Soc. 1998, 120, 12956-12957).

Ammonia-water cation and ammonia dimer cation.

PubMed

Kim, Hahn; Lee, Han Myoung

2009-06-25

We have investigated the structure, interaction energy, electronic properties, and IR spectra of the ammonia-water cation (NH(3)H(2)O)(+) using density functional theory (DFT) and high-level ab initio theory. The ammonia-water cation has three minimum-energy structures of (a) H(2)NH(+)...OH(2), (b) H(3)N(+)...OH(2), and (c) H(3)NH(+)...OH. The lowest-energy structure is (a), followed by (c) and (b). The ammonia dimer cation has two minimum-energy structures [the lowest H(3)NH(+)...NH(2) structure and the second lowest (H(3)N...NH(3))(+) structure]. The minimum transition barrier for the interconversion between (a), (b), and (c) is approximately 6 kcal/mol. Most DFT calculations with various functionals, except a few cases, overstabilize the N...O and N...N binding, predicting different structures from Moller-Plesset second-order perturbation (MP2) theory and the most reliable complete basis set (CBS) limit of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. Thus, the validity test of the DFT functionals for these ionized molecular systems would be of importance.

ENSO-Type Signals Recorded in the Late Cretaceous Laminated Sediments of Songliao Basin, Northeast China

NASA Astrophysics Data System (ADS)

Yu, E.; Wang, C.; Hinnov, L. A.; Wu, H.

2014-12-01

The quasi-periodic, ca. 2-7 year El Niño Southern Oscillation (ENSO) phenomenon globally influences the inter-annual variability of temperature and precipitation. Global warming may increase the frequency of extreme ENSO events. Although the Cretaceous plate tectonic configuration was different from today, the sedimentary record suggests that ENSO-type oscillations had existed at the time of Cretaceous greenhouse conditions. Cored Cretaceous lacustrine sediments from the Songliao Basin in Northeast China (SK-1 cores from the International Continental Drilling Program) potentially offer a partially varved record of Cretaceous paleoclimate. Fourteen polished thin sections from the depth interval 1096.12-1096.53 m with an age of 84.4 Ma were analyzed by optical and scanning electron microscopy (SEM). ImageJ software was applied to extract gray scale curves from optical images at pixel resolution. We tracked minimum values of the gray scale curves to estimate the thickness of each lamina. Five sedimentary structures were recognized: flaser bedding, wavy bedding, lenticular bedding, horizontal bedding, and massive layers. The mean layer thicknesses with different sedimentary structures range from 116 to 162mm, very close to the mean sedimentation rate estimated for this sampled interval, 135mm/year, indicating that the layers bounded by pure clay lamina with the minimum gray values are varves. SEM images indicate that a varve is composed, in succession, of one lamina rich in coarse silt, one lamina rich in fine silt, one clay-rich lamina with some silt, and one clay-rich lamina. This suggests that a Cretaceous year featured four distinct depositional seasons, two of which were rainy and the others were lacking precipitation. Spectral analysis of extended intervals of the tuned gray scale curve indicates the presence of inter-annual periodicities of 2.2-2.7 yr, 3.5-6.1 year, and 10.1-14.5 year consistent with those of modern ENSO cycles and solar cycles, as well as those recognized in the Cretaceous Arctic and Marca Shale of California.

Changes in Ocean Circulation with an Ice-Free Arctic: Reconstructing Early Holocene Arctic Ocean Circulation Using Geochemical Signals from Individual Neogloboquadrina pachyderma (sinistral) Shells

NASA Astrophysics Data System (ADS)

Livsey, C.; Spero, H. J.; Kozdon, R.

2016-12-01

The impacts of sea ice decrease and consequent hydrologic changes in the Arctic Ocean will be experienced globally as ocean and atmospheric temperatures continue to rise, though it is not evident to what extent. Understanding the structure of the Arctic water column during the early/mid Holocene sea ice minimum ( 6-10 kya), a post-glacial analogue of a seasonally ice-free Arctic, will help us to predict what the changes we can expect as the Earth warms over the next century. Neogloboquadrina pachyderma (sinistral; Nps) is a species of planktonic foraminifera that dominates assemblages in the polar oceans. This species grows its chambers (ontogenetic calcite) in the surface waters and subsequently descends through the water column to below the mixed layer where it quickly adds a thick crust of calcite (Kohfeld et al., 1996). Therefore, geochemical signals from both the surface waters and sub-mixed layer depths are captured within single Nps shells. We were able to target <5 μm - sized domains for δ18O using secondary ion mass spectrometry (SIMS), therefore capturing signals from both the ontogenetic and crust calcite in single Nps shells. This data was combined with laser ablation- inductively coupled mass spectrometry (LA-ICPMS) Mg/Ca profiles of trace metals through the two layers of calcite of the same shells, to determine the thermal structure of the water column. Combining δ18O, temperature, and salinity gradients from locations across the Arctic basin allow us to reconstruct the hydrography of the early Holocene Arctic sea ice minimum. These results will be compared with modern Arctic water column characteristics in order to develop a conceptual model of Arctic Ocean oceanographic change due to global warming. Kohfeld, K.E., Fairbanks, R.G., Smith, S.L., Walsh, I.D., 1996. Neogloboquadrina pachyderma(sinistral coiling) as paleoceanographic tracers in polar oceans: Evidence from northeast water polynya plankton tows, sediment traps, and surface sediments. Paleoceanography 11, 679-699.

Steps towards understanding deep atmospheric heating in flares

NASA Technical Reports Server (NTRS)

Mauas, Pablo J. D.; Machado, Marcos E.

1986-01-01

Different aspects of the heating of the deep solar atmosphere during flares, including temperature minimum enhancements and white light emission, are discussed. The proper treatment of H(-) radiative losses is discussed, and compared with previous studies, as well as a quantitative analysis of the ionizing effect of nonthermal particles and ultraviolet radiation. It is concluded that temperature minimum heating may be a natural consequence of the global radiation transport in flares. The implications of these results are discussed within the context of homogeneous and inhomogeneous models of the solar atmosphere.

Theoretical study of mixed LiLnX4 (Ln = La, Dy; X = F, Cl, Br, I) rare earth/alkali halide complexes.

PubMed

Groen, C P; Oskam, A; Kovács, A

2000-12-25

The structure, bonding and vibrational properties of the mixed LiLnX4 (Ln = La, Dy; X = F, Cl, Br, I) rare earth/alkali halide complexes were studied using various quantum chemical methods (HF, MP2 and the Becke3-Lee-Yang-Parr exchange-correlation density functional) in conjunction with polarized triple-zeta valence basis sets and quasi-relativistic effective core potentials for the heavy atoms. Our comparative study indicated the superiority of MP2 theory while the HF and B3-LYP methods as well as less sophisticated basis sets failed for the correct energetic relations. In particular, f polarization functions on Li and X proved to be important for the Li...X interaction in the complexes. From the three characteristic structures of such complexes, possessing 1-(C3v), 2-(C2v), or 3-fold coordination (C3v) between the alkali metal and the bridging halide atoms, the bi- and tridentate forms are located considerably lower on the potential energy surface then the monodentate isomer. Therefore only the bi- and tridentate isomers have chemical relevance. The monodentate isomer is only a high-lying local minimum in the case of X = F. For X = Cl, Br, and I this structure is found to be a second-order saddle point. The bidentate structure was found to be the global minimum for the systems with X = F, Cl, and Br. However, the relative stability with respect to the tridentate structure is very small (1-5 kJ/mol) for the heavier halide derivatives and the relative order is reversed in the case of the iodides. The energy difference between the three structures and the dissociation energy decrease in the row F to I. The ionic bonding in the complexes was characterized by natural charges and a topological analysis of the electron density distribution according to Bader's theorem. Variation of the geometrical and bonding characteristics between the lanthanum and dysprosium complexes reflects the effect of "lanthanide contraction". The calculated vibrational data indicate that infrared spectroscopy may be an effective tool for experimental investigation and characterization of LiLnX4 molecules.

Self-organized minimum-energy structures for dielectric elastomer actuators

NASA Astrophysics Data System (ADS)

Kofod, G.; Paajanen, M.; Bauer, S.

2006-11-01

When a stretched elastomer is laminated to a flat plastic frame, a complex shape is formed, which is termed a minimum-energy structure. It is shown how self-organized structures can be applied in the development of actuators with complex, out-of-plane actuationmodes. This unusual concept is then demonstrated in the case of dielectric elastomer actuators. Among advantages of this approach are the simplicity in manufacturing, the potential complexity and sophistication of the manufactured structures, and the general benefits of the concept when applied to other electro-mechanically active materials.

State-level minimum wage and heart disease death rates in the United States, 1980-2015: A novel application of marginal structural modeling.

PubMed

Van Dyke, Miriam E; Komro, Kelli A; Shah, Monica P; Livingston, Melvin D; Kramer, Michael R

2018-07-01

Despite substantial declines since the 1960's, heart disease remains the leading cause of death in the United States (US) and geographic disparities in heart disease mortality have grown. State-level socioeconomic factors might be important contributors to geographic differences in heart disease mortality. This study examined the association between state-level minimum wage increases above the federal minimum wage and heart disease death rates from 1980 to 2015 among 'working age' individuals aged 35-64 years in the US. Annual, inflation-adjusted state and federal minimum wage data were extracted from legal databases and annual state-level heart disease death rates were obtained from CDC Wonder. Although most minimum wage and health studies to date use conventional regression models, we employed marginal structural models to account for possible time-varying confounding. Quasi-experimental, marginal structural models accounting for state, year, and state × year fixed effects estimated the association between increases in the state-level minimum wage above the federal minimum wage and heart disease death rates. In models of 'working age' adults (35-64 years old), a $1 increase in the state-level minimum wage above the federal minimum wage was on average associated with ~6 fewer heart disease deaths per 100,000 (95% CI: -10.4, -1.99), or a state-level heart disease death rate that was 3.5% lower per year. In contrast, for older adults (65+ years old) a $1 increase was on average associated with a 1.1% lower state-level heart disease death rate per year (b = -28.9 per 100,000, 95% CI: -71.1, 13.3). State-level economic policies are important targets for population health research. Copyright © 2018 Elsevier Inc. All rights reserved.

Nationwide differential global positioning system (NDGPS) : capabilities and potential.

DOT National Transportation Integrated Search

2009-06-01

NDGPS is a National PNT Utility: : -Operated/managed by Coast Guard as a Combined NDGPS (Maritime + DOT + ACOE sites) : -System Specifications : --Corrections broadcast at 285 and 325 kHz using Minimum shift Keying (MSK) modulation : --Real-time diff...

Soil tillage conservation and its effect on erosion control, water management and carbon sequestration

NASA Astrophysics Data System (ADS)

Rusu, Dr.; Gus, Dr.; Bogdan, Dr.; Moraru, Dr.; Pop, Dr.; Clapa, Dr.; Pop, Drd.

2009-04-01

The energetic function of the soil expressed through the potential energy accumulated through humus, the biogeochemical function (the circuit of the nutrient elements) are significantly influenced by its hydrophysical function and especially by the state of the bedding- consolidation, soil capacity of retaining an optimal quantity of water, and then its gradual disponibility for plant consumption. The understanding of soil functions and management including nutrient production, stocking, filtering and transforming minerals, water , organic matter , gas circuit and furnishing breeding material, all make the basis of human activity, Earth's past, present and especially future. The minimum tillage soil systems - paraplow, chisel or rotary grape - are polyvalent alternatives for basic preparation, germination bed preparation and sowing, for fields and crops with moderate loose requirements being optimized technologies for: soil natural fertility activation and rationalization, reduction of erosion, increasing the accumulation capacity for water and realization of sowing in the optimal period. By continuously applying for 10 years the minimum tillage system in a crop rotation: corn - soy-bean - wheat - potato / rape, an improvement in physical, hydro-physical and biological properties of soil was observed, together with the rebuilt of structure and increase of water permeability of soil. The minimum tillage systems ensure an adequate aerial-hydrical regime for the biological activity intensity and for the nutrients solubility equilibrium. The vegetal material remaining at the soil surface or superficially incorporated has its contribution to intensifying the biological activity, being an important resource of organic matter. The minimum tillage systems rebuild the soil structure, improving the global drainage of soil which allows a rapid infiltration of water in soil. The result is a more productive soil, better protected against wind and water erosion and needing less fuel for preparing the germination bed. Presently it is necessary a change concerning the concept of conservation practices and a new approach regarding the control of erosion. The real conservation of soil must be expanded beyond the traditional understanding of soil erosion. The real soil conservation is represented by carbon management. We need to focus to another level concerning conservation by focusing on of soil quality. Carbon management is necessary for a complex of matters including soil, water management, field productivity, biological fuel and climatic change. Profound research is necessary in order to establish the carbon sequestration practices and their implementation impact.

Soil tillage conservation and its effect on erosion control, water management and carbon sequestration

NASA Astrophysics Data System (ADS)

Rusu, T.; Gus, P.; Bogdan, I.; Moraru, P.; Pop, A.; Clapa, D.; Pop, L.

2009-04-01

The energetic function of the soil expressed through the potential energy accumulated through humus, the biogeochemical function (the circuit of the nutrient elements) are significantly influenced by its hydrophysical function and especially by the state of the bedding- consolidation, soil capacity of retaining an optimal quantity of water, and then its gradual disponibility for plant consumption. The understanding of soil functions and management including nutrient production, stocking, filtering and transforming minerals, water , organic matter, gas circuit and furnishing breeding material, all make the basis of human activity, Earth's past, present and especially future. The minimum tillage soil systems - paraplow, chisel or rotary grape - are polyvalent alternatives for basic preparation, germination bed preparation and sowing, for fields and crops with moderate loose requirements being optimized technologies for: soil natural fertility activation and rationalization, reduction of erosion, increasing the accumulation capacity for water and realization of sowing in the optimal period. By continuously applying for 10 years the minimum tillage system in a crop rotation: corn - soy-bean - wheat - potato / rape, an improvement in physical, hydro-physical and biological properties of soil was observed, together with the rebuilt of structure and increase of water permeability of soil. The minimum tillage systems ensure an adequate aerial-hydrical regime for the biological activity intensity and for the nutrients solubility equilibrium. The vegetal material remaining at the soil surface or superficially incorporated has its contribution to intensifying the biological activity, being an important resource of organic matter. The minimum tillage systems rebuild the soil structure, improving the global drainage of soil which allows a rapid infiltration of water in soil. The result is a more productive soil, better protected against wind and water erosion and needing less fuel for preparing the germination bed. Presently it is necessary a change concerning the concept of conservation practices and a new approach regarding the control of erosion. The real conservation of soil must be expanded beyond the traditional understanding of soil erosion. The real soil conservation is represented by carbon management. We need to focus to another level concerning conservation by focusing on of soil quality. Carbon management is necessary for a complex of matters including soil, water management, field productivity, biological fuel and climatic change.

The Big Picture: Imaging of the Global Geospace Environment by the TWINS Mission

NASA Astrophysics Data System (ADS)

Goldstein, J.; McComas, D. J.

2018-03-01

Encircling our planet at distances of 2.5 to 8 Earth radii is a dynamic plasma population known as the ring current (RC). During geomagnetic storms, the solar wind's interaction with Earth's magnetic field pumps petaJoules of energy into the RC, energizing and transporting particles. To measure the global geospace response, RC imaging is performed by capturing energetic neutral atoms (ENAs) created by charge exchange between geospace ions and the neutral exosphere. The H exosphere is itself imaged via its geocoronal Lyman-α glow. Two Wide-angle Imaging Neutral-atom Spectrometers (TWINS) is a stereoscopic ENA and Lyman-α imaging mission that has recorded the deep minimum of solar cycle (SC) 23 and the moderate maximum of SC 24, observing geospace conditions ranging from utterly quiet to major storms. This review covers TWINS studies of the geospace response published during 2013 to 2017. Stereo ENA imaging has revealed new dimensionality and structure of RC ions. Continuous coverage by two imagers has allowed monitoring storms from start to finish. Deconvolution of the low-altitude signal has extended ENA analysis and revealed causal connections between the trapped and precipitating ion populations. ENA-based temperature and composition analyses have been refined, validated, and applied to an unprecedented sequence of solar activity changes in SC 23 and SC 24. Geocoronal imaging has revealed a surprising amount of time variability and structure in the neutral H exosphere, driven by both Sun and solar wind. Global models have been measurably improved. Routine availability of simultaneous in situ measurements has fostered huge leaps forward in the areas of ENA validation and cross-scale studies.

Lithological and Surface Geometry Joint Inversions Using Multi-Objective Global Optimization Methods

NASA Astrophysics Data System (ADS)

Lelièvre, Peter; Bijani, Rodrigo; Farquharson, Colin

2016-04-01

Geologists' interpretations about the Earth typically involve distinct rock units with contacts (interfaces) between them. In contrast, standard minimum-structure geophysical inversions are performed on meshes of space-filling cells (typically prisms or tetrahedra) and recover smoothly varying physical property distributions that are inconsistent with typical geological interpretations. There are several approaches through which mesh-based minimum-structure geophysical inversion can help recover models with some of the desired characteristics. However, a more effective strategy may be to consider two fundamentally different types of inversions: lithological and surface geometry inversions. A major advantage of these two inversion approaches is that joint inversion of multiple types of geophysical data is greatly simplified. In a lithological inversion, the subsurface is discretized into a mesh and each cell contains a particular rock type. A lithological model must be translated to a physical property model before geophysical data simulation. Each lithology may map to discrete property values or there may be some a priori probability density function associated with the mapping. Through this mapping, lithological inverse problems limit the parameter domain and consequently reduce the non-uniqueness from that presented by standard mesh-based inversions that allow physical property values on continuous ranges. Furthermore, joint inversion is greatly simplified because no additional mathematical coupling measure is required in the objective function to link multiple physical property models. In a surface geometry inversion, the model comprises wireframe surfaces representing contacts between rock units. This parameterization is then fully consistent with Earth models built by geologists, which in 3D typically comprise wireframe contact surfaces of tessellated triangles. As for the lithological case, the physical properties of the units lying between the contact surfaces are set to a priori values. The inversion is tasked with calculating the geometry of the contact surfaces instead of some piecewise distribution of properties in a mesh. Again, no coupling measure is required and joint inversion is simplified. Both of these inverse problems involve high nonlinearity and discontinuous or non-obtainable derivatives. They can also involve the existence of multiple minima. Hence, one can not apply the standard descent-based local minimization methods used to solve typical minimum-structure inversions. Instead, we are applying Pareto multi-objective global optimization (PMOGO) methods, which generate a suite of solutions that minimize multiple objectives (e.g. data misfits and regularization terms) in a Pareto-optimal sense. Providing a suite of models, as opposed to a single model that minimizes a weighted sum of objectives, allows a more complete assessment of the possibilities and avoids the often difficult choice of how to weight each objective. While there are definite advantages to PMOGO joint inversion approaches, the methods come with significantly increased computational requirements. We are researching various strategies to ameliorate these computational issues including parallelization and problem dimension reduction.

Enzyme-triggered self-assembly of a small molecule: a supramolecular hydrogel with leaf-like structures and an ultra-low minimum gelation concentration

NASA Astrophysics Data System (ADS)

Wang, Huaimin; Ren, Chunhua; Song, Zhijian; Wang, Ling; Chen, Xuemei; Yang, Zhimou

2010-06-01

We report on the use of a phosphatase to assist the formation of leaf-like structures and a supramolecular hydrogel with an ultra-low minimum gelation concentration. The compound can gel water at a minimum gelation concentration of 0.01 wt%, which is the lowest gelation concentration reported up to now. The images obtained by transmission electron microscopy (TEM) reveal the existence of leaf-like structures serving as the matrix of the hydrogels. The stability of the hydrogels was studied and emission spectra were used to get information about the molecular packing in the leaf-like structures. Since lowering the concentration of the gelator decreases the toxicity of the resulting hydrogels, ultra-low concentration gels have potential uses as biocompatible biomaterials for, e.g., cell cultures, tissue engineering, and drug delivery.

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.

Changes in Ocean Heat, Carbon Content, and Ventilation: A Review of the First Decade of GO-SHIP Global Repeat Hydrography.

PubMed

Talley, L D; Feely, R A; Sloyan, B M; Wanninkhof, R; Baringer, M O; Bullister, J L; Carlson, C A; Doney, S C; Fine, R A; Firing, E; Gruber, N; Hansell, D A; Ishii, M; Johnson, G C; Katsumata, K; Key, R M; Kramp, M; Langdon, C; Macdonald, A M; Mathis, J T; McDonagh, E L; Mecking, S; Millero, F J; Mordy, C W; Nakano, T; Sabine, C L; Smethie, W M; Swift, J H; Tanhua, T; Thurnherr, A M; Warner, M J; Zhang, J-Z

2016-01-01

Global ship-based programs, with highly accurate, full water column physical and biogeochemical observations repeated decadally since the 1970s, provide a crucial resource for documenting ocean change. The ocean, a central component of Earth's climate system, is taking up most of Earth's excess anthropogenic heat, with about 19% of this excess in the abyssal ocean beneath 2,000 m, dominated by Southern Ocean warming. The ocean also has taken up about 27% of anthropogenic carbon, resulting in acidification of the upper ocean. Increased stratification has resulted in a decline in oxygen and increase in nutrients in the Northern Hemisphere thermocline and an expansion of tropical oxygen minimum zones. Southern Hemisphere thermocline oxygen increased in the 2000s owing to stronger wind forcing and ventilation. The most recent decade of global hydrography has mapped dissolved organic carbon, a large, bioactive reservoir, for the first time and quantified its contribution to export production (∼20%) and deep-ocean oxygen utilization. Ship-based measurements also show that vertical diffusivity increases from a minimum in the thermocline to a maximum within the bottom 1,500 m, shifting our physical paradigm of the ocean's overturning circulation.

Atlantic Tropical Cyclogenetic Processes During SOP-3 NAMMA in the GEOS-5 Global Data Assimilation and Forecast System

NASA Technical Reports Server (NTRS)

Reale, Oreste; Lau, William K.; Kim, Kyu-Myong; Brin, Eugenia

2009-01-01

This article investigates the role of the Saharan air layer (SAL) in tropical cyclogenetic processes associated with a nondeveloping and a developing African easterly wave observed during the Special Observation Period (SOP-3) phase of the 2006 NASA African. Monsoon Multidisciplinary Analyses (NAMMA). The two waves are chosen because they both interact heavily with Saharan air. A glottal data assimilation and forecast system, the NASA Goddard Earth Observing System. version 5 (GEOS-5), is being run to produce a set of high-9 uality global analyses, inclusive of all observations used operationally but with additional satellite information. In particular, following previous works by the same authors, the duality-controlled data from the Atmospheric Infrared Sounder (AIRS) used to produce these analyses have a better coverage than the one adopted by operational centers. From these improved analyses, two sets of 31 five-day high-resolution forecasts, at horizontal resolutions of both half and quarter degrees, are produced. Results indicate that very steep moisture gradients are associated with the SAL in forecasts and analyses, even at great distances from their source over the Sahara. In addition, a thermal dipole in the vertiieat (warm above, cool below) is present in the nondeveloping case. The Moderate Resolution Imaging Spoctroradiometer (MODIS) aboard NASA's Terra and Aqua satellites shows that aerosol optical thickness, indicative of more dust as opposed to other factors, is higher in the nondeveloping case. Altogether, results suggest that the radiative effect of dust may play some role in producing a thermal structure less favorable to cyclogenesis. Results also indicate that only global horizontal resolutions on the order of 20-30 km can capture the large-scale transport and the tine thermal structure of the SAL, inclusive of the sharp moisture gradients, reproducing the effect of tropical cyclone suppression that has been hypothesized by previous authors from observational and regional modeling perspectives. Thcse effects cannot be fully represented at lower resolutions, therefore global resolution of a quarter of a degree is a minimum critical threshold necessary to investigate Atlantic tropical cyclogenesis from a global modeling perspective

Analysis of 20 magnetic clouds at 1 AU during a solar minimum

NASA Astrophysics Data System (ADS)

Gulisano, A. M.; Dasso, S.; Mandrini, C. H.; Démoulin, P.

We study 20 magnetic clouds, observed in situ by the spacecraft Wind, at the Lagrangian point L1, from 22 August, 1995, to 7 November, 1997. In previous works, assuming a cylindrical symmetry for the local magnetic configuration and a satellite trajectory crossing the axis of the cloud, we obtained their orientations using a minimum variance analysis. In this work we compute the orientations and magnetic configurations using a non-linear simultaneous fit of the geometric and physical parameters for a linear force-free model, including the possibility of a not null impact parameter. We quantify global magnitudes such as the relative magnetic helicity per unit length and compare the values found with both methods (minimum variance and the simultaneous fit). FULL TEXT IN SPANISH

Distributed Arrays and Signal Processing for the TechSat21 Space-Based Radar

DTIC Science & Technology

2009-04-01

lIlustrating the derivation of minimum aperture size and coherent integration time ............. 25 B 4. Global coordinate system and satellite-based...work of Dr. Robert Mailloux. Dr. Peter Franchi . and Dr. Scott Santarelli. VII Summary The TechSat2l space-based radar concept, suggested by AFRUVS...Linearization for small motions around a reference point in a global circular orbit leads to the Hill equations, derived in 1878, and alternatively named

Numerical analysis of stiffened shells of revolution. Volume 3: Users' manual for STARS-2B, 2V, shell theory automated for rotational structures, 2 (buckling, vibrations), digital computer programs

NASA Technical Reports Server (NTRS)

Svalbonas, V.

1973-01-01

The User's manual for the shell theory automated for rotational structures (STARS) 2B and 2V (buckling, vibrations) is presented. Several features of the program are: (1) arbitrary branching of the shell meridians, (2) arbitrary boundary conditions, (3) minimum input requirements to describe a complex, practical shell of revolution structure, and (4) accurate analysis capability using a minimum number of degrees of freedom.

Recommendations on Arresting Global Health Challenges Facing Adolescents and Young Adults.

PubMed

Lassi, Zohra S; Salam, Rehana A; Bhutta, Zulfiqar A

The health challenges faced by young people are more complex than adults and can compromise their full growth and development. Attention must be paid to the health of this age group, yet adolescents and youth remain largely invisible and often disappear from the major global datasets. The aim of this paper is to discuss the global health challenges faced by adolescents and youth, global legislations and guidelines pertaining to this particular age group, recommendations to arrest these challenges, and research priorities. Major direct and indirect global health risks faced by adolescents include early pregnancy and childbirth, femicide, honor killing, female genital mutilation, nutritional habits and choices, social media, and peer pressure. There are no standard legal age cut-offs for adulthood; rather, the age varies for different activities, such as age of consent or the minimum age that young people can legally work, leave school, drive, buy alcohol, marry, be held accountable for criminal action, and make medical decisions. This reflects the fact that the existing systems and structures are focused on either children or adults, with very few investments and interventions directed specifically to young people. Existing legislation and guidelines need transformation to bring about a specific focus on adolescents in the domains of substance use and sexual behaviors, and the capacity for adolescent learning should be exploited through graduated legal and policy frameworks. Sustainable development goals provide an opportunity to target this neglected and vulnerable age group. A multisectoral approach is needed to bring about healthy change and address the challenges faced by adolescents and youth, from modifications at a broader legislative and policy level to ground-level (community-level) implementations. Copyright © 2017 Icahn School of Medicine at Mount Sinai. Published by Elsevier Inc. All rights reserved.

Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation under Observable-Response-Preserving Homotopy.

PubMed

Soley, Micheline B; Markmann, Andreas; Batista, Victor S

2018-06-12

We introduce the so-called "Classical Optimal Control Optimization" (COCO) method for global energy minimization based on the implementation of the diffeomorphic modulation under observable-response-preserving homotopy (DMORPH) gradient algorithm. A probe particle with time-dependent mass m( t;β) and dipole μ( r, t;β) is evolved classically on the potential energy surface V( r) coupled to an electric field E( t;β), as described by the time-dependent density of states represented on a grid, or otherwise as a linear combination of Gaussians generated by the k-means clustering algorithm. Control parameters β defining m( t;β), μ( r, t;β), and E( t;β) are optimized by following the gradients of the energy with respect to β, adapting them to steer the particle toward the global minimum energy configuration. We find that the resulting COCO algorithm is capable of resolving near-degenerate states separated by large energy barriers and successfully locates the global minima of golf potentials on flat and rugged surfaces, previously explored for testing quantum annealing methodologies and the quantum optimal control optimization (QuOCO) method. Preliminary results show successful energy minimization of multidimensional Lennard-Jones clusters. Beyond the analysis of energy minimization in the specific model systems investigated, we anticipate COCO should be valuable for solving minimization problems in general, including optimization of parameters in applications to machine learning and molecular structure determination.

Global Solar Magnetic Field Organization in the Outer Corona: Influence on the Solar Wind Speed and Mass Flux Over the Cycle

NASA Astrophysics Data System (ADS)

Réville, Victor; Brun, Allan Sacha

2017-11-01

The dynamics of the solar wind depends intrinsically on the structure of the global solar magnetic field, which undergoes fundamental changes over the 11-year solar cycle. For instance, the wind terminal velocity is thought to be anti-correlated with the expansion factor, a measure of how the magnetic field varies with height in the solar corona, usually computed at a fixed height (≈ 2.5 {R}⊙ , the source surface radius that approximates the distance at which all magnetic field lines become open). However, the magnetic field expansion affects the solar wind in a more detailed way, its influence on the solar wind properties remaining significant well beyond the source surface. We demonstrate this using 3D global magnetohydrodynamic (MHD) simulations of the solar corona, constrained by surface magnetograms over half a solar cycle (1989-2001). A self-consistent expansion beyond the solar wind critical point (even up to 10 {R}⊙ ) makes our model comply with observed characteristics of the solar wind, namely, that the radial magnetic field intensity becomes latitude independent at some distance from the Sun, and that the mass flux is mostly independent of the terminal wind speed. We also show that near activity minimum, the expansion in the higher corona has more influence on the wind speed than the expansion below 2.5 {R}⊙ .

Seismic-geodynamic constraints on three-dimensional structure, vertical flow, and heat transfer in the mantle

USGS Publications Warehouse

Forte, A.M.; Woodward, R.L.

1997-01-01

Joint inversions of seismic and geodynamic data are carried out in which we simultaneously constrain global-scale seismic heterogeneity in the mantle as well as the amplitude of vertical mantle flow across the 670 km seismic discontinuity. These inversions reveal the existence of a family of three-dimensional (3-D) mantle models that satisfy the data while at the same time yielding predictions of layered mantle flow. The new 3-D mantle models we obtain demonstrate that the buoyancy forces due to the undulations of the 670 km phase-change boundary strongly inhibit the vertical flow between the upper and lower mantle. The strong stabilizing effect of the 670 km topography also has an important impact on the predicted dynamic topography of the Earth's solid surface and on the surface gravity anomalies. The new 3-D models that predict strongly or partially layered mantle flow provide essentially identical fits to the global seismic data as previous models that have, until now, predicted only whole-mantle flow. The convective vertical transport of heat across the mantle predicted on the basis of the new 3-D models shows that the heat flow is a minimum at 1000 km depth. This suggests the presence at this depth of a globally defined horizon across which the pattern of lateral heterogeneity changes rapidly. Copyright 1997 by the American Geophysical Union.

Sustainable development goals for global health: facilitating good governance in a complex environment.

PubMed

Haffeld, Just

2013-11-01

Increasing complexity is following in the wake of rampant globalization. Thus, the discussion about Sustainable Development Goals (SDGs) requires new thinking that departs from a critique of current policy tools in exploration of a complexity-friendly approach. This article argues that potential SDGs should: treat stakeholders, like states, business and civil society actors, as agents on different aggregate levels of networks; incorporate good governance processes that facilitate early involvement of relevant resources, as well as equitable participation, consultative processes, and regular policy and programme implementation reviews; anchor adoption and enforcement of such rules to democratic processes in accountable organizations; and include comprehensive systems evaluations, including procedural indicators. A global framework convention for health could be a suitable instrument for handling some of the challenges related to the governance of a complex environment. It could structure and legitimize government involvement, engage stakeholders, arrange deliberation and decision-making processes with due participation and regular policy review, and define minimum standards for health services. A monitoring scheme could ensure that agents in networks comply according to whole-systems targets, locally defined outcome indicators, and process indicators, thus resolving the paradox of government control vs. local policy space. A convention could thus exploit the energy created in the encounter between civil society, international organizations and national authorities. Copyright © 2013 Reproductive Health Matters. Published by Elsevier Ltd. All rights reserved.

MODELING THE SUN’S SMALL-SCALE GLOBAL PHOTOSPHERIC MAGNETIC FIELD

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

Meyer, K. A.; Mackay, D. H., E-mail: k.meyer@abertay.ac.uk

We present a new model for the Sun’s global photospheric magnetic field during a deep minimum of activity, in which no active regions emerge. The emergence and subsequent evolution of small-scale magnetic features across the full solar surface is simulated, subject to the influence of a global supergranular flow pattern. Visually, the resulting simulated magnetograms reproduce the typical structure and scale observed in quiet Sun magnetograms. Quantitatively, the simulation quickly reaches a steady state, resulting in a mean field and flux distribution that are in good agreement with those determined from observations. A potential coronal magnetic field is extrapolated frommore » the simulated full Sun magnetograms to consider the implications of such a quiet photospheric magnetic field on the corona and inner heliosphere. The bulk of the coronal magnetic field closes very low down, in short connections between small-scale features in the simulated magnetic network. Just 0.1% of the photospheric magnetic flux is found to be open at 2.5 R {sub ⊙}, around 10–100 times less than that determined for typical Helioseismic and Magnetic Imager synoptic map observations. If such conditions were to exist on the Sun, this would lead to a significantly weaker interplanetary magnetic field than is currently observed, and hence a much higher cosmic ray flux at Earth.« less

Climate and climate change and infectious disease risk in Thailand: A spatial study of dengue hemorrhagic fever using GIS and remotely-sensed imagery

NASA Astrophysics Data System (ADS)

Kuzera, Kristopher

The scientific community has widely accepted that climate plays a key role in the sustainability and transmission of many infectious diseases. Global climate change can potentially trigger the spread of disease into new regions and increase the intensity of disease in regions where it is endemic. This study explores the association between monthly conditions of climate change to changes in disease risk, emphasizing the potential spread of dengue fever due to climate change in Thailand. This study also develops techniques new to GIS and remote sensing that generate surfaces of daily minimum temperature toward identifying areas at greater transmission risk. Dengue fever expansion due to global warming is a serious concern for Thailand where warming temperatures may increase the size of the habitat of the disease-spreading vector, Aedes aegypti, particularly during cooler months when transmission is limited by environmental conditions. In this study, first, the association between past dengue hemorrhagic fever (DHF) and climate in Thailand is determined. Second, evidence of recent climate change is related to changes in DHF rates. Third, daily minimum temperature is derived from remote sensing toward identifying the spatial and temporal limitations of potential transmission risk. The results indicate that minimum temperature has recently experienced a rapid increase, particularly in the winter months when transmission is low. This is associated with a recent rise in winter DHF cases. As increasing minimum temperatures in these regions are anticipated to continue, we can expect dengue transmission rates to also increase throughout the year.

Electronic effects on melting: Comparison of aluminum cluster anions and cations

NASA Astrophysics Data System (ADS)

Starace, Anne K.; Neal, Colleen M.; Cao, Baopeng; Jarrold, Martin F.; Aguado, Andrés; López, José M.

2009-07-01

Heat capacities have been measured as a function of temperature for aluminum cluster anions with 35-70 atoms. Melting temperatures and latent heats are determined from peaks in the heat capacities; cohesive energies are obtained for solid clusters from the latent heats and dissociation energies determined for liquid clusters. The melting temperatures, latent heats, and cohesive energies for the aluminum cluster anions are compared to previous measurements for the corresponding cations. Density functional theory calculations have been performed to identify the global minimum energy geometries for the cluster anions. The lowest energy geometries fall into four main families: distorted decahedral fragments, fcc fragments, fcc fragments with stacking faults, and "disordered" roughly spherical structures. The comparison of the cohesive energies for the lowest energy geometries with the measured values allows us to interpret the size variation in the latent heats. Both geometric and electronic shell closings contribute to the variations in the cohesive energies (and latent heats), but structural changes appear to be mainly responsible for the large variations in the melting temperatures with cluster size. The significant charge dependence of the latent heats found for some cluster sizes indicates that the electronic structure can change substantially when the cluster melts.

Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods

PubMed Central

Alvarez-Ros, Margarita Clara; Palafox, Mauricio Alcolea

2014-01-01

The five tautomers of the drug acyclovir (ACV) were determined and optimised at the MP2 and B3LYP quantum chemical levels of theory. The stability of the tautomers was correlated with different parameters. On the most stable tautomer N1 was carried out a comprehensive conformational analysis, and the whole conformational parameters (R, β, Φ, φ1, φ2, φ3, φ4, φ5) were studied as well as the NBO Natural atomic charges. The calculations were carried out with full relaxation of all geometrical parameters. The search located at least 78 stable structures within 8.5 kcal/mol electronic energy range of the global minimum, and classified in two groups according to the positive or negative value of the torsional angle φ1. In the nitrogen atoms and in the O2' and O5' oxygen atoms of the most stable conformer appear a higher reactivity than in the natural nucleoside deoxyguanosine. The solid state was simulated through a dimer and tetramer forms and the structural parameters were compared with the X-ray crystal data available. Several general conclusions were emphasized. PMID:24915059

Granular self-organization by autotuning of friction.

PubMed

Kumar, Deepak; Nitsure, Nitin; Bhattacharya, S; Ghosh, Shankar

2015-09-15

A monolayer of granular spheres in a cylindrical vial, driven continuously by an orbital shaker and subjected to a symmetric confining centrifugal potential, self-organizes to form a distinctively asymmetric structure which occupies only the rear half-space. It is marked by a sharp leading edge at the potential minimum and a curved rear. The area of the structure obeys a power-law scaling with the number of spheres. Imaging shows that the regulation of motion of individual spheres occurs via toggling between two types of motion, namely, rolling and sliding. A low density of weakly frictional rollers congregates near the sharp leading edge whereas a denser rear comprises highly frictional sliders. Experiments further suggest that because the rolling and sliding friction coefficients differ substantially, the spheres acquire a local time-averaged coefficient of friction within a large range of intermediate values in the system. The various sets of spatial and temporal configurations of the rollers and sliders constitute the internal states of the system. Experiments demonstrate and simulations confirm that the global features of the structure are maintained robustly by autotuning of friction through these internal states, providing a previously unidentified route to self-organization of a many-body system.

Combined design of structures and controllers for optimal maneuverability

NASA Technical Reports Server (NTRS)

Ling, Jer; Kabamba, Pierre; Taylor, John

1990-01-01

Approaches to the combined design of structures and controllers for achieving optimal maneuverability are presented. A maneuverability index which directly reflects the minimum time required to perform a given set of maneuvers is introduced. By designing the flexible appendages, the maneuver time of the spacecraft is minimized under the constraints of structural properties, and post maneuver spillover is kept within a specified bound. The spillover reduction is achieved by making use of an appropriate reduced order model. The distributed parameter design problem is approached using assumed shape functions, and finite element analysis with dynamic reduction. Solution procedures have been investigated. Approximate design methods have been developed to overcome the computational difficulties. Some new constraints on the modal frequencies of the spacecraft are introduced in the original optimization problem to facilitate the solution process. It is shown that the global optimal design may be obtained by tuning the natural frequencies to satisfy specific constraints. Researchers quantify the difference between a lower bound to the solution for maneuver time associated with the original problem and the estimate obtained from the modified problem, for a specified application requirement. Numerical examples are presented to demonstrate the capability of this approach.

A Comparison of Structurally Connected and Multiple Spacecraft Interferometers

NASA Technical Reports Server (NTRS)

Surka, Derek M.; Crawley, Edward F.

1996-01-01

Structurally connected and multiple spacecraft interferometers are compared in an attempt to establish the maximum baseline (referred to as the "cross-over baseline") for which it is preferable to operate a single-structure interferometer in space rather than an interferometer composed of numerous, smaller spacecraft. This comparison is made using the total launched mass of each configuration as the comparison metric. A framework of study within which structurally connected and multiple spacecraft interferometers can be compared is presented in block diagram form. This methodology is then applied to twenty-two different combinations of trade space parameters to investigate the effects of different orbits, orientations, truss materials, propellants, attitude control actuators, onboard disturbance sources, and performance requirements on the cross-over baseline. Rotating interferometers and the potential advantages of adding active structural control to the connected truss of the structurally connected interferometer are also examined. The minimum mass design of the structurally connected interferometer that meets all performance-requirements and satisfies all imposed constraints is determined as a function of baseline. This minimum mass design is then compared to the design of the multiple spacecraft interferometer. It is discovered that the design of the minimum mass structurally connected interferometer that meets all performance requirements and constraints in solar orbit is limited by the minimum allowable aspect ratio, areal density, and gage of the struts. In the formulation of the problem used in this study, there is no advantage to adding active structural control to the truss for interferometers in solar orbit. The cross-over baseline for missions of practical duration (ranging from one week to thirty years) in solar orbit is approximately 400 m for non-rotating interferometers and 650 m for rotating interferometers.

Optimization for minimum sensitivity to uncertain parameters

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.; Sobieszczanski-Sobieski, Jaroslaw

1994-01-01

A procedure to design a structure for minimum sensitivity to uncertainties in problem parameters is described. The approach is to minimize directly the sensitivity derivatives of the optimum design with respect to fixed design parameters using a nested optimization procedure. The procedure is demonstrated for the design of a bimetallic beam for minimum weight with insensitivity to uncertainties in structural properties. The beam is modeled with finite elements based on two dimensional beam analysis. A sequential quadratic programming procedure used as the optimizer supplies the Lagrange multipliers that are used to calculate the optimum sensitivity derivatives. The method was perceived to be successful from comparisons of the optimization results with parametric studies.

Optimal glass-ceramic structures: Components of giant mirror telescopes

NASA Technical Reports Server (NTRS)

Eschenauer, Hans A.

1990-01-01

Detailed investigations are carried out on optimal glass-ceramic mirror structures of terrestrial space technology (optical telescopes). In order to find an optimum design, a nonlinear multi-criteria optimization problem is formulated. 'Minimum deformation' at 'minimum weight' are selected as contradictory objectives, and a set of further constraints (quilting effect, optical faults etc.) is defined and included. A special result of the investigations is described.

B80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionalsa)

NASA Astrophysics Data System (ADS)

Li, Fengyu; Jin, Peng; Jiang, De-en; Wang, Lu; Zhang, Shengbai B.; Zhao, Jijun; Chen, Zhongfang

2012-02-01

Prompted by the very recent claim that the volleyball-shaped B80 fullerene [X. Wang, Phys. Rev. B 82, 153409 (2010), 10.1103/PhysRevB.82.153409] is lower in energy than the B80 buckyball [N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007), 10.1103/PhysRevLett.98.166804] and core-shell structure [J. Zhao, L. Wang, F. Li, and Z. Chen, J. Phys. Chem. A 114, 9969 (2010), 10.1021/jp1018873], and inspired by the most recent finding of another core-shell isomer as the lowest energy B80 isomer [S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecher, Phys. Rev. Lett. 106, 225502 (2011), 10.1103/PhysRevLett.106.225502], we carefully evaluated the performance of the density functional methods in the energetics of boron clusters and confirmed that the core-shell construction (stuffed fullerene) is thermodynamically the most favorable structural pattern for B80. Our global minimum search showed that both B101 and B103 also prefer a core-shell structure and that B103 can reach the complete core-shell configuration. We called for great attention to the theoretical community when using density functionals to investigate boron-related nanomaterials.

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

Nallasivam, Ulaganathan; Shah, Vishesh H.; Shenvi, Anirudh A.

We present a general Global Minimization Algorithm (GMA) to identify basic or thermally coupled distillation configurations that require the least vapor duty under minimum reflux conditions for separating any ideal or near-ideal multicomponent mixture into a desired number of product streams. In this algorithm, global optimality is guaranteed by modeling the system using Underwood equations and reformulating the resulting constraints to bilinear inequalities. The speed of convergence to the globally optimal solution is increased by using appropriate feasibility and optimality based variable-range reduction techniques and by developing valid inequalities. As a result, the GMA can be coupled with already developedmore » techniques that enumerate basic and thermally coupled distillation configurations, to provide for the first time, a global optimization based rank-list of distillation configurations.« less

Global Analysis of Empirical Relationships Between Annual Climate and Seasonality of NDVI

NASA Technical Reports Server (NTRS)

Potter, C. S.

1997-01-01

This study describes the use of satellite data to calibrate a new climate-vegetation greenness function for global change studies. We examined statistical relationships between annual climate indexes (temperature, precipitation, and surface radiation) and seasonal attributes of the AVHRR Normalized Difference Vegetation Index (NDVI) time series for the mid-1980s in order to refine our empirical understanding of intraannual patterns and global abiotic controls on natural vegetation dynamics. Multiple linear regression results using global l(sup o) gridded data sets suggest that three climate indexes: growing degree days, annual precipitation total, and an annual moisture index together can account to 70-80 percent of the variation in the NDVI seasonal extremes (maximum and minimum values) for the calibration year 1984. Inclusion of the same climate index values from the previous year explained no significant additional portion of the global scale variation in NDVI seasonal extremes. The monthly timing of NDVI extremes was closely associated with seasonal patterns in maximum and minimum temperature and rainfall, with lag times of 1 to 2 months. We separated well-drained areas from l(sup o) grid cells mapped as greater than 25 percent inundated coverage for estimation of both the magnitude and timing of seasonal NDVI maximum values. Predicted monthly NDVI, derived from our climate-based regression equations and Fourier smoothing algorithms, shows good agreement with observed NDVI at a series of ecosystem test locations from around the globe. Regions in which NDVI seasonal extremes were not accurately predicted are mainly high latitude ecosystems and other remote locations where climate station data are sparse.

IPUMS: Detailed global data on population characteristics

NASA Astrophysics Data System (ADS)

Kugler, T.

2017-12-01

Many new and exciting sources of data on human population distributions based on remote sensing, mobile technology, and other mechanisms are becoming available. These new data sources often provide fine scale spatial and/or temporal resolution. However, they typically focus on the location of population, with little or no information on population characteristics. The large and growing collection of data available through the IPUMS family of products complements datasets that provide spatial and temporal detail but little attribute detail by providing the full depth of characteristics covered by population censuses, including demographic, household structure, economic, employment, education, and housing characteristics. IPUMS International provides census microdata for 85 countries. Microdata provide the responses to every census question for each individual in a sample of households. Microdata identify the sub-national geographic unit in which a household is located, but for confidentiality reasons, identified units must include a minimum population, typically 20,000 people. Small-area aggregate data often describe much smaller geographic units, enabling study of detailed spatial patterns of population characteristics. However the structure of aggregate data tables is highly heterogeneous across countries, census years, and even topics within a given census, making these data difficult to work with in any systematic way. A recently funded project will assemble small-area aggregate population and agricultural census data published by national statistical offices. Through preliminary work collecting and cataloging over 10,000 tables, we have identified a small number of structural families that can be used to organize the many different structures. These structural families will form the basis for software tools to document and standardize the tables for ingest into a common database. Both the microdata and aggregate data are made available through IPUMS Terra, facilitating integration with land use, land cover, climate, and other environmental data. These data can be used to address pressing global challenges, such as food and water security, development and deforestation, and environmentally-influenced migration.

Photoelectron spectroscopy of B4O4-: Dual 3c-4e π hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters

NASA Astrophysics Data System (ADS)

Tian, Wen-Juan; Zhao, Li-Juan; Chen, Qiang; Ou, Ting; Xu, Hong-Guang; Zheng, Wei-Jun; Zhai, Hua-Jin; Li, Si-Dian

2015-04-01

Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional and Lee-Yang-Parr correlation functional (B3LYP) and single-point coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) levels to probe the structural and electronic properties and chemical bonding of the B4O40/- clusters. The measured PES spectra of B4O4- exhibit a major band with the adiabatic and vertical detachment energies (ADE and VDE) of 2.64 ± 0.10 and 2.81 ± 0.10 eV, respectively, as well as a weak peak with the ADE and VDE of 1.42 ± 0.08 and 1.48 ± 0.08 eV. The former band proves to correspond to the Y-shaped global minimum of Cs B4O4- (2A″), with the calculated ADE/VDE of 2.57/2.84 eV at the CCSD(T) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of D2h B4O4- (2B2g) with the predicted ADE/VDE of 1.43/1.49 eV. Both anion structures are planar, featuring a B atom or a B2O2 core bonded with terminal BO and/or BO2 groups. The same Y-shaped and rhombic structures are also located for the B4O4 neutral cluster, albeit with a reversed energy order. Bonding analyses reveal dual three-center four-electron (3c-4e) π hyperbonds in the Y-shaped B4O40/- clusters and a four-center four-electron (4c-4e) π bond, that is, the so-called o-bond in the rhombic B4O40/- clusters. This work is the first experimental study on a molecular system with an o-bond.

Assessing Technical Performance and Determining the Learning Curve in Cleft Palate Surgery Using a High-Fidelity Cleft Palate Simulator.

PubMed

Podolsky, Dale J; Fisher, David M; Wong Riff, Karen W; Szasz, Peter; Looi, Thomas; Drake, James M; Forrest, Christopher R

2018-06-01

This study assessed technical performance in cleft palate repair using a newly developed assessment tool and high-fidelity cleft palate simulator through a longitudinal simulation training exercise. Three residents performed five and one resident performed nine consecutive endoscopically recorded cleft palate repairs using a cleft palate simulator. Two fellows in pediatric plastic surgery and two expert cleft surgeons also performed recorded simulated repairs. The Cleft Palate Objective Structured Assessment of Technical Skill (CLOSATS) and end-product scales were developed to assess performance. Two blinded cleft surgeons assessed the recordings and the final repairs using the CLOSATS, end-product scale, and a previously developed global rating scale. The average procedure-specific (CLOSATS), global rating, and end-product scores increased logarithmically after each successive simulation session for the residents. Reliability of the CLOSATS (average item intraclass correlation coefficient (ICC), 0.85 ± 0.093) and global ratings (average item ICC, 0.91 ± 0.02) among the raters was high. Reliability of the end-product assessments was lower (average item ICC, 0.66 ± 0.15). Standard setting linear regression using an overall cutoff score of 7 of 10 corresponded to a pass score for the CLOSATS and the global score of 44 (maximum, 60) and 23 (maximum, 30), respectively. Using logarithmic best-fit curves, 6.3 simulation sessions are required to reach the minimum standard. A high-fidelity cleft palate simulator has been developed that improves technical performance in cleft palate repair. The simulator and technical assessment scores can be used to determine performance before operating on patients.

Potential impacts of a future Grand Solar Minimum on decadal regional climate change and interannual hemispherical climate variability

NASA Astrophysics Data System (ADS)

Spiegl, Tobias; Langematz, Ulrike

2016-04-01

The political, technical and socio-economic developments of the next decades will determine the magnitude of 21st century climate change, since they are inextricably linked to future anthropogenic greenhouse gas emissions. To assess the range of uncertainty that is related to these developments, it is common to assume different emission scenarios for 21st climate projections. While the uncertainties associated with the anthropogenic greenhouse gas forcing have been studied intensely, the contribution of natural climate drivers (particularly solar variability) to recent and future climate change are subject of intense debate. The past 1,000 years featured at least 5 excursions (lasting 60-100 years) of exceptionally low solar activity, induced by a weak magnetic field of the Sun, so called Grand Solar Minima. While the global temperature response to such a decrease in solar activity is assumed to be rather small, nonlinear mechanisms in the climate system might amplify the regional temperature signal. This hypothesis is supported by the last Grand Solar Minimum (the Maunder Minimum, 1645-1715) which coincides with the Little Ice Age, an epoch which is characterized by severe cold and hardship over Europe, North America and Asia. The long-lasting minimum of Solar Cycle 23 as well as the overall weak maximum of Cycle 24 reveal the possibility for a return to Grand Solar Minimum conditions within the next decades. The quantification of the implications of such a projected decrease in solar forcing is of ultimate importance, given the on-going public discussion of the role of carbon dioxide emissions for global warming, and the possible role a cooling due to decreasing solar activity could be ascribed to. Since there is still no clear consensus about the actual strength of the Maunder Minimum, we used 3 acknowledged solar reconstruction datasets that show significant differences in both, total solar irradiance (TSI) and spectral irradiance (SSI) to simulate a future Grand Solar Minimum under RCP6.0 conditions. The results obtained were compared to a RCP6.0 simulation that was carried out using the CCMI recommendations for a 21st century solar forcing. We used the ECHAM/MESSy Atmospheric Chemistry (EMAC) chemistry-climate model that incorporates interactive ozone chemistry, a high-resolution shortwave radiation scheme, a high model top (0.01 hPa) and is coupled to a 3D ocean general circulation model. We focused on the regional responses to a future Grand Solar Minimum and interannual variability patterns (i.e. the Northern and Southern Annular Mode (NAM/SAM)).

Defining the minimum temporal and spatial scales available from a new 72-month Nimbus-7 Earth Radiation Budget climate data set

NASA Technical Reports Server (NTRS)

Randel, D. L.; Campbell, G. G.; Vonder Haar, T. H.; Smith, L.

1986-01-01

Scale factors and assumptions which were applied in calculations of global radiation budget parameters based on ERB data are discussed. The study was performed to examine the relationship between the composite global ERB map that can be generated every six days using all available data and the actual average global ERB. The wide field of view ERB instrument functioned for the first 19 months of the Nimbus-7 life, and furnished sufficient data for calculating actual ERB averages. The composite was most accurate in regions with the least variation in radiation budget.

A small perturbation based optimization approach for the frequency placement of high aspect ratio wings

NASA Astrophysics Data System (ADS)

Goltsch, Mandy

Design denotes the transformation of an identified need to its physical embodiment in a traditionally iterative approach of trial and error. Conceptual design plays a prominent role but an almost infinite number of possible solutions at the outset of design necessitates fast evaluations. The corresponding practice of empirical equations and low fidelity analyses becomes obsolete in the light of novel concepts. Ever increasing system complexity and resource scarcity mandate new approaches to adequately capture system characteristics. Contemporary concerns in atmospheric science and homeland security created an operational need for unconventional configurations. Unmanned long endurance flight at high altitudes offers a unique showcase for the exploration of new design spaces and the incidental deficit of conceptual modeling and simulation capabilities. Structural and aerodynamic performance requirements necessitate light weight materials and high aspect ratio wings resulting in distinct structural and aeroelastic response characteristics that stand in close correlation with natural vibration modes. The present research effort evolves around the development of an efficient and accurate optimization algorithm for high aspect ratio wings subject to natural frequency constraints. Foundational corner stones are beam dimensional reduction and modal perturbation redesign. Local and global analyses inherent to the former suggest corresponding levels of local and global optimization. The present approach departs from this suggestion. It introduces local level surrogate models to capacitate a methodology that consists of multi level analyses feeding into a single level optimization. The innovative heart of the new algorithm originates in small perturbation theory. A sequence of small perturbation solutions allows the optimizer to make incremental movements within the design space. It enables a directed search that is free of costly gradients. System matrices are decomposed based on a Timoshenko stiffness effect separation. The formulation of respective linear changes falls back on surrogate models that approximate cross sectional properties. Corresponding functional responses are readily available. Their direct use by the small perturbation based optimizer ensures constitutive laws and eliminates a previously necessary optimization at the local level. The scope of the present work is derived from an existing configuration such as a conceptual baseline or a prototype that experiences aeroelastic instabilities. Due to the lack of respective design studies in the traditional design process it is not uncommon for an initial wing design to have such stability problems. The developed optimization scheme allows the effective redesign of high aspect ratio wings subject to natural frequency objectives. Its successful application is demonstrated by three separate optimization studies. The implementation results of all three studies confirm that the gradient liberation of the new methodology brings about great computational savings. A generic wing study is used to indicate the connection between the proposed methodology and the aeroelastic stability problems outlined in the motivation. It is also used to illustrate an important practical aspect of structural redesign, i.e., a minimum departure from the existing baseline configuration. The proposed optimization scheme is naturally conducive to this practical aspect by using a minimum change optimization criterion. However, only an elemental formulation truly enables a minimum change solution. It accounts for the spanwise significance of a structural modification to the mode of interest. This idea of localized reinforcement greatly benefits the practical realization of structural redesign efforts. The implementation results also highlight the fundamental limitation of the proposed methodology. The exclusive consideration of mass and stiffness effects on modal response characteristics disregards other disciplinary problems such as allowable stresses or buckling loads. Both are of central importance to the structural integrity of an aircraft but are currently not accounted for in the proposed optimization scheme. The concluding discussion thus outlines the need for respective constraints and/or additional analyses to capture all requirements necessary for a comprehensive structural redesign study.

Solar Forcing of Regional Climate Change During the Maunder Minimum

NASA Technical Reports Server (NTRS)

Shindell, Drew T.; Schmidt, Gavin A.; Mann, Michael E.; Rind, David; Waple, Anne; Hansen, James E. (Technical Monitor)

2002-01-01

We examine the climate response to solar irradiance changes between the late 17th century Maunder Minimum and the late 18th century. Global average temperature changes are small (about 0.3 to 0.4 C) in both a climate model and empirical reconstructions. However, regional temperature changes are quite large. In the model, these occur primarily through a forced shift toward the low index state of the Arctic Oscillation/North Atlantic Oscillation. This leads to colder temperatures over the Northern Hemisphere continents, especially in winter (1 to 2 C), in agreement with historical records and proxy data for surface temperatures.

Atmospheric thermal structure and cloud features in the southern hemisphere of Venus as retrieved from VIRTIS/VEX radiation measurements

NASA Astrophysics Data System (ADS)

Haus, R.; Kappel, D.; Arnold, G.

2014-04-01

Thermal structure and cloud features in the atmosphere of Venus are investigated using spectroscopic nightside measurements recorded by the Visible and InfraRed Thermal Imaging Spectrometer (VIRTIS) aboard ESA’s Venus Express mission in the moderate resolution infrared mapping channel (M-IR, 1-5 μm). New methodical approaches and retrieval results for the northern hemisphere have been recently described by Haus et al. (Haus, R., Kappel, D., Arnold, G. [2013]. Planet. Space Sci. 89, 77-101. http://dx.doi.org/10.1016/j.pss.2013.09.020). Now, southern hemisphere maps of mesospheric temperature and cloud parameter fields are presented that cover variations with altitude, latitude, local time, and mission time. Measurements from the entire usable data archive are utilized comprising radiation spectra recorded during eight Venus solar days between April 2006 and October 2008. Zonal averages of retrieved temperature altitude profiles in both hemispheres are very similar and give evidence of global N-S axial symmetry of atmospheric temperature structure. Cold collar and warmer polar vortex regions exhibit the strongest temperature variability with standard deviations up to 8.5 K at 75°S and 63 km altitude compared with about 1.0 K at low and mid latitudes above 75 km. The mesospheric temperature field strongly depends on local time. At altitudes above about 75 km, the atmosphere is warmer in the second half of night, while the dawn side at lower altitudes is usually colder than the dusk side by about 8 K. Local minimum temperature of 220 K occurs at 03:00 h local time at 65 km and 60°S. Temperature standard deviation at polar latitudes is particularly large near midnight. Temperature variability with solar longitude is forced by solar thermal tides with a dominating diurnal component. The influence of observed cloud parameter changes on retrieved mesospheric zonal average temperature structure is moderate and does not exceed 2-3 K at altitudes between 60 and 75 km. The mesospheric thermal structure was essentially stable with Julian date between 2006 and 2008. Global N-S axial symmetry is also observed in cloud structures. Cloud top altitude at 1 μm slowly decreases from 71 km at the equator to 70 km at 45-50° and rapidly drops poleward of 50°. It reaches 61 km over both poles. Average particle size in the vertical cloud column increases from mid latitudes toward the poles and also toward the equator resulting in minimum and maximum zonal average cloud opacities of about 32 and 42 and a planetary average of 36.5 at 1 μm. Zonal averages of cloud features are similar at different solar days, but variations with local time are very complex and inseparably associated with the superrotation of the clouds.

Graptolite community responses to global climate change and the Late Ordovician mass extinction.

PubMed

Sheets, H David; Mitchell, Charles E; Melchin, Michael J; Loxton, Jason; Štorch, Petr; Carlucci, Kristi L; Hawkins, Andrew D

2016-07-26

Mass extinctions disrupt ecological communities. Although climate changes produce stress in ecological communities, few paleobiological studies have systematically addressed the impact of global climate changes on the fine details of community structure with a view to understanding how changes in community structure presage, or even cause, biodiversity decline during mass extinctions. Based on a novel Bayesian approach to biotope assessment, we present a study of changes in species abundance distribution patterns of macroplanktonic graptolite faunas (∼447-444 Ma) leading into the Late Ordovician mass extinction. Communities at two contrasting sites exhibit significant decreases in complexity and evenness as a consequence of the preferential decline in abundance of dysaerobic zone specialist species. The observed changes in community complexity and evenness commenced well before the dramatic population depletions that mark the tipping point of the extinction event. Initially, community changes tracked changes in the oceanic water masses, but these relations broke down during the onset of mass extinction. Environmental isotope and biomarker data suggest that sea surface temperature and nutrient cycling in the paleotropical oceans changed sharply during the latest Katian time, with consequent changes in the extent of the oxygen minimum zone and phytoplankton community composition. Although many impacted species persisted in ephemeral populations, increased extinction risk selectively depleted the diversity of paleotropical graptolite species during the latest Katian and early Hirnantian. The effects of long-term climate change on habitats can thus degrade populations in ways that cascade through communities, with effects that culminate in mass extinction.

DAISY: a new software tool to test global identifiability of biological and physiological systems.

PubMed

Bellu, Giuseppina; Saccomani, Maria Pia; Audoly, Stefania; D'Angiò, Leontina

2007-10-01

A priori global identifiability is a structural property of biological and physiological models. It is considered a prerequisite for well-posed estimation, since it concerns the possibility of recovering uniquely the unknown model parameters from measured input-output data, under ideal conditions (noise-free observations and error-free model structure). Of course, determining if the parameters can be uniquely recovered from observed data is essential before investing resources, time and effort in performing actual biomedical experiments. Many interesting biological models are nonlinear but identifiability analysis for nonlinear system turns out to be a difficult mathematical problem. Different methods have been proposed in the literature to test identifiability of nonlinear models but, to the best of our knowledge, so far no software tools have been proposed for automatically checking identifiability of nonlinear models. In this paper, we describe a software tool implementing a differential algebra algorithm to perform parameter identifiability analysis for (linear and) nonlinear dynamic models described by polynomial or rational equations. Our goal is to provide the biological investigator a completely automatized software, requiring minimum prior knowledge of mathematical modelling and no in-depth understanding of the mathematical tools. The DAISY (Differential Algebra for Identifiability of SYstems) software will potentially be useful in biological modelling studies, especially in physiology and clinical medicine, where research experiments are particularly expensive and/or difficult to perform. Practical examples of use of the software tool DAISY are presented. DAISY is available at the web site http://www.dei.unipd.it/~pia/.

Graptolite community responses to global climate change and the Late Ordovician mass extinction

NASA Astrophysics Data System (ADS)

Sheets, H. David; Mitchell, Charles E.; Melchin, Michael J.; Loxton, Jason; Štorch, Petr; Carlucci, Kristi L.; Hawkins, Andrew D.

2016-07-01

Mass extinctions disrupt ecological communities. Although climate changes produce stress in ecological communities, few paleobiological studies have systematically addressed the impact of global climate changes on the fine details of community structure with a view to understanding how changes in community structure presage, or even cause, biodiversity decline during mass extinctions. Based on a novel Bayesian approach to biotope assessment, we present a study of changes in species abundance distribution patterns of macroplanktonic graptolite faunas (˜447-444 Ma) leading into the Late Ordovician mass extinction. Communities at two contrasting sites exhibit significant decreases in complexity and evenness as a consequence of the preferential decline in abundance of dysaerobic zone specialist species. The observed changes in community complexity and evenness commenced well before the dramatic population depletions that mark the tipping point of the extinction event. Initially, community changes tracked changes in the oceanic water masses, but these relations broke down during the onset of mass extinction. Environmental isotope and biomarker data suggest that sea surface temperature and nutrient cycling in the paleotropical oceans changed sharply during the latest Katian time, with consequent changes in the extent of the oxygen minimum zone and phytoplankton community composition. Although many impacted species persisted in ephemeral populations, increased extinction risk selectively depleted the diversity of paleotropical graptolite species during the latest Katian and early Hirnantian. The effects of long-term climate change on habitats can thus degrade populations in ways that cascade through communities, with effects that culminate in mass extinction.

29 CFR 1926.1001 - Minimum performance criteria for rollover protective structures for designated scrapers, loaders...

Code of Federal Regulations, 2013 CFR

2013-07-01

... of Steel Products (available at each Regional Office of the Occupational Safety and Health... Society of Automotive Engineers Recommended Practices: SAE J320a, Minimum Performance Criteria for Roll...

29 CFR 1926.1001 - Minimum performance criteria for rollover protective structures for designated scrapers, loaders...

Code of Federal Regulations, 2014 CFR

2014-07-01

... of Steel Products (available at each Regional Office of the Occupational Safety and Health... Society of Automotive Engineers Recommended Practices: SAE J320a, Minimum Performance Criteria for Roll...

29 CFR 1926.1001 - Minimum performance criteria for rollover protective structures for designated scrapers, loaders...

Code of Federal Regulations, 2010 CFR

2010-07-01

... of Steel Products (available at each Regional Office of the Occupational Safety and Health... Society of Automotive Engineers Recommended Practices: SAE J320a, Minimum Performance Criteria for Roll...

29 CFR 1926.1001 - Minimum performance criteria for rollover protective structures for designated scrapers, loaders...

Code of Federal Regulations, 2011 CFR

2011-07-01

... of Steel Products (available at each Regional Office of the Occupational Safety and Health... Society of Automotive Engineers Recommended Practices: SAE J320a, Minimum Performance Criteria for Roll...

29 CFR 1926.1001 - Minimum performance criteria for rollover protective structures for designated scrapers, loaders...

Code of Federal Regulations, 2012 CFR

2012-07-01

... of Steel Products (available at each Regional Office of the Occupational Safety and Health... Society of Automotive Engineers Recommended Practices: SAE J320a, Minimum Performance Criteria for Roll...

MEAN MINIMUM TEMPERATURE DATA - U.S HISTORICAL CLIMATOLOGY NETWORK (HCN)

EPA Science Inventory

The Carbon Dioxide Information Analysis Center, which includes the World Data Center-A for Atmospheric Trace Gases, is the primary global-change data and information analysis center of the U.S. Department of Energy (DOE). CDIACs scope includes potentially anything and everything...

The usefulness of GPS telemetry to study wolf circadian and social activity

USGS Publications Warehouse

Merrill, S.B.; David, Mech L.

2003-01-01

This study describes circadian and social movement patterns of 9 wolves and illustrates capabilities and limitations of Global Positioning System (GPS) telemetry for analysis of animal activity patterns. Wolves were studied at the Camp Ripley National Guard Training Site in Little Falls, Minnesota, and were captured via helicopter net-gunning. All study wolves showed nocturnal movement patterns regardless of time of year. One wolf's movement pattern switched to diurnal when he conducted an extraterritorial foray from his natal territory. All data sets with GPS intervals ???1 hour (n = 4) showed crepuscular movement peaks. We identified patterns of den visitation and attendance, estimated minimum distances traveled and minimum rates of movement, and observed that GPS location intervals may affect perceived rates of wolf travel. Global Positioning System telemetry was useful in determining when pack members were traveling together or apart and how long a breeding female wolf spent near her pups (e.g., 10-month-old pups were left unattended by their mother for as long as 17 days).

Potential Seasonal Terrestrial Water Storage Monitoring from GPS Vertical Displacements: A Case Study in the Lower Three-Rivers Headwater Region, China.

PubMed

Zhang, Bao; Yao, Yibin; Fok, Hok Sum; Hu, Yufeng; Chen, Qiang

2016-09-19

This study uses the observed vertical displacements of Global Positioning System (GPS) time series obtained from the Crustal Movement Observation Network of China (CMONOC) with careful pre- and post-processing to estimate the seasonal crustal deformation in response to the hydrological loading in lower three-rivers headwater region of southwest China, followed by inferring the annual EWH changes through geodetic inversion methods. The Helmert Variance Component Estimation (HVCE) and the Minimum Mean Square Error (MMSE) criterion were successfully employed. The GPS inferred EWH changes agree well qualitatively with the Gravity Recovery and Climate Experiment (GRACE)-inferred and the Global Land Data Assimilation System (GLDAS)-inferred EWH changes, with a discrepancy of 3.2-3.9 cm and 4.8-5.2 cm, respectively. In the research areas, the EWH changes in the Lancang basin is larger than in the other regions, with a maximum of 21.8-24.7 cm and a minimum of 3.1-6.9 cm.

Electronic structure and molecular dynamics of Na2Li

NASA Astrophysics Data System (ADS)

Malcolm, Nathaniel O. J.; McDouall, Joseph J. W.

Following the first report (Mile, B., Sillman, P. D., Yacob, A. R. and Howard, J. A., 1996, J. chem. Soc. Dalton Trans , 653) of the EPR spectrum of the mixed alkali-metal trimer Na2Li a detailed study has been made of the electronic structure and structural dynamics of this species. Two isomeric forms have been found: one of the type, Na-Li-Na, of C , symmetry and another, Li-Na-Na, of C symmetry. Also, there are two linear saddle points which correspond to 'inversion' transition structures, and a saddle point of C symmetry which connects the two minima. A molecular dynamics investigation of these species shows that, at the temperature of the reported experiments (170 K), the C minimum is not 'static', but undergoes quite rapid inversion. At higher temperatures the C minimum converts to the C form, but by a mechanism very different from that suggested by minimum energy path considerations. 2 2v s s 2v 2v s

Structure of saligenin: microwave, UV and IR spectroscopy studies in a supersonic jet combined with quantum chemistry calculations.

PubMed

Kumar, Sumit; Singh, Santosh K; Calabrese, Camilla; Maris, Assimo; Melandri, Sonia; Das, Aloke

2014-08-28

In this study, we have determined the structure of a medicinally important molecule saligenin (2-hydroxybenzyl alcohol) using UV, IR and microwave absorption spectroscopy in a supersonic jet combined with ab initio calculations. The structure of the only observed conformer of saligenin corresponds to the global minimum on the conformational surface. The observed structure is stabilized by an intramolecular strong O-H···O hydrogen bonding as well as a very weak O-H···π interaction. The hydrogen bond is formed through phenolic OH as the hydrogen bond donor and benzylic OH as the hydrogen bond acceptor while the O-H···π interaction is through benzylic O-H as the hydrogen bond donor and phenyl group as the hydrogen bond acceptor. It has been observed that the benzylic OH stretching frequency in saligenin is more red-shifted compared to that in benzyl alcohol as the strong O-H···O interaction present in saligenin acts on the benzylic O-H group. In fact, there is a subtle interplay among the strong O-H···O hydrogen bond, weak O-H···π interaction, and steric effects arising from the ortho substitution of the OH group in benzyl alcohol. This fine-tuning of multiple interactions very often governs the specific structures of biomolecules and materials.

Heterogeneous porous structures for the fastest liquid absorption

NASA Astrophysics Data System (ADS)

Shou, Dahua; Ye, Lin; Fan, Jintu

2013-08-01

Engineered porous materials, which have fast absorption of liquids under global constraints (e.g. volume, surface area, or cost of the materials), are useful in many applications including moisture management fabrics, medical wound dressings, paper-based analytical devices, liquid molding composites, etc.. The absorption in capillary tubes and porous media is driven by the surface tension of liquid, which is inversely proportional to the pore size. On the contrary, the ability of conduction (or permeability) of liquid in porous materials is linear with the square of pore size. Both mechanisms superimpose with each other leading to a possibility of the fastest absorption for a porous structure. In this work, we explore the flow behaviors for the fastest absorption using heterogeneous porous architectures, from two-portion tubes to two-layer porous media. The absorption time for filling up the voids in these porous materials is expressed in terms of pore size, height and porosity. It is shown that under the given height and void volume, these two-component porous structures with a negative gradient of pore size/porosity against the imbibition direction, have a faster absorption rate than controlled samples with uniform pore size/porosity. Particularly, optimal structural parameters including pore size, height and porosity are found for the minimum absorption time. The obtained results will be used as a priori for the design of porous structures with excellent water absorption and moisture management property in various fields.

Fluxes of MeV particles at Earth's orbit and their relationship with the global structure of the solar corona: Observations from SOHO

NASA Technical Reports Server (NTRS)

Posner, A.; Bothmer, V.; Kunow, H.; Heber, B.; Mueller-Mellin, R.; Delaboudiniere, J.-P.; Thompson, B. J.; Brueckner, G. E.; Howard, R. A.; Michels, D. J.

1997-01-01

The SOHO satellite, launched on 2 December 1995, combines a unique set of instruments which allow comparative studies of the interior of the sun, the outer corona and solar to be carried out. In its halo orbit around the L1 Lagrangian point of the sun-earth system, SOHO's comprehensive suprathermal and energetic particle analyzer (COSTEP) measures in situ energetic particles in the energy range of 44 keV/particle to greater than 53 MeV/n. The MeV proton, electron and helium nuclei measurements from the COSTEP electron proton helium instrument (EPHIN) were used to investigate the relationships of intensity increases of these particle species with the large-scale structures of the solar corona and heliosphere, including temporal variations. Coronal observatons are provided by the large angle spectroscopic coronagraph (LASCO) and the extreme ultraviolet imaging telescope (EIT). It was found that during times of minimum solar activity, intensity increases of the particles have two well defined sources: corotating interaction regions (CIRs) in the heliosphere related to coronal holes at the sun and coronal mass ejections.

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

Som, Sibendu; Wang, Zihan; Pei, Yuanjiang

A state-of-the-art spray modeling methodology, recently presented by Senecal et al. [ , , ], is applied to Large Eddy Simulations (LES) of vaporizing gasoline sprays. Simulations of non-combusting Spray G (gasoline fuel) from the Engine Combustion Network are performed. Adaptive mesh refinement (AMR) with cell sizes from 0.09 mm to 0.5 mm are utilized to further demonstrate grid convergence of the dynamic structure LES model for the gasoline sprays. Grid settings are recommended to optimize the accuracy/runtime tradeoff for LES-based spray simulations at different injection pressure conditions typically encountered in gasoline direct injection (GDI) applications. The influence of LESmore » sub-grid scale (SGS) models is explored by comparing the results from dynamic structure and Smagorinsky based models against simulations without any SGS model. Twenty different realizations are simulated by changing the random number seed used in the spray sub-models. It is shown that for global quantities such as spray penetration, comparing a single LES simulation to experimental data is reasonable. Through a detailed analysis using the relevance index (RI) criteria, recommendations are made regarding the minimum number of LES realizations required for accurate prediction of the gasoline sprays.« less

Rotational Spectroscopy and Conformational Studies of 4-PENTYNENITRILE, 4-PENTENENITRILE, and Glutaronitrile

NASA Astrophysics Data System (ADS)

Hays, Brian M.; Mehta-Hurt, Deepali; Jawad, Khadija M.; Hernandez-Castillo, Alicia O.; Abeysekera, Chamara; Zhang, Di; Zwier, Timothy S.

2017-06-01

The pure rotational spectra of 4-pentynenitrile, 4-pentenenitrile, and glutaronitrile were acquired using chirped pulse Fouirer transform microwave spectroscopy. 4-pentynenitrile and 4-pentenenitrile are the recombination products of two resonance stabilized radicals, propargyl + cyanomethyl or allyl + cyanomethyl, respectively, and are thus anticipated to be significant among the more complex nitriles in Titan's atmosphere. Indeed, these partially unsaturated alkyl cyanides have been found in laboratory analogs of tholins and are also expected to have interesting photochemistry. The optimized structures of all conformers below predicted energies of 500 \\wn were calculated for each molecule. Both of the conformers, trans and gauche, for 4-pentynenitrile have been identified and assigned. Five conformers were assigned in 4-pentenenitrile. The eclipsed conformers, with respect to the vinyl group, dominate the spectrum but some population was found in the syn conformers including the syn-gauche conformer, calculated to be 324 \\wn above the global minimum. The glutaronitrile spectrum contained only the two conformers below 500 \\wn, with reduced amount of the gauche trans conformer. The assigned spectra and structural assignments will be presented.

c-T phase diagram and Landau free energies of (AgAu)55 nanoalloy via neural-network molecular dynamic simulations.

PubMed

Chiriki, Siva; Jindal, Shweta; Bulusu, Satya S

2017-10-21

For understanding the structure, dynamics, and thermal stability of (AgAu) 55 nanoalloys, knowledge of the composition-temperature (c-T) phase diagram is essential due to the explicit dependence of properties on composition and temperature. Experimentally, generating the phase diagrams is very challenging, and therefore theoretical insight is necessary. We use an artificial neural network potential for (AgAu) 55 nanoalloys. Predicted global minimum structures for pure gold and gold rich compositions are lower in energy compared to previous reports by density functional theory. The present work based on c-T phase diagram, surface area, surface charge, probability of isomers, and Landau free energies supports the enhancement of catalytic property of Ag-Au nanoalloys by incorporation of Ag up to 24% by composition in Au nanoparticles as found experimentally. The phase diagram shows that there is a coexistence temperature range of 70 K for Ag 28 Au 27 compared to all other compositions. We propose the power spectrum coefficients derived from spherical harmonics as an order parameter to calculate Landau free energies.

Three Essays In and Tests of Theoretical Urban Economics

NASA Astrophysics Data System (ADS)

Zhao, Weihua

This dissertation consists of three essays on urban economics. The three essays are related to urban spatial structure change, energy consumption, greenhouse gas emissions, and housing redevelopment. Chapter 1 answers the question: Does the classic Standard Urban Model still describe the growth of cities? Chapter 2 derives the implications of telework on urban spatial structure, energy consumption, and greenhouse gas emissions. Chapter 3 investigates the long run effects of minimum lot size zoning on neighborhood redevelopment. Chapter 1 identifies a new implication of the classic Standard Urban Model, the "unitary elasticity property (UEP)", which is the sum of the elasticity of central density and the elasticity of land area with respect to population change is approximately equal to unity. When this implication of the SUM is tested, it fits US cities fairly well. Further analysis demonstrates that topographic barriers and age of housing stock are the key factors explaining deviation from the UEP. Chapter 2 develops a numerical urban simulation model with households that are able to telework to investigate the urban form, congestion, energy consumption and greenhouse gas emission implications of telework. Simulation results suggest that by reducing transportation costs, telework causes sprawl, with associated longer commutes and consumption of larger homes, both of which increase energy consumption. Overall effects depend on who captures the gains from telework (workers versus firms), urban land use regulation such as height limits or greenbelts, and the fraction of workers participating in telework. The net effects of telework on energy use and GHG emissions are generally negligible. Chapter 3 applies dynamic programming to investigate the long run effects of minimum lot size zoning on neighborhood redevelopment. With numerical simulation, comparative dynamic results show that minimum lot size zoning can delay initial land conversion and slow down demolition and housing redevelopment. Initially, minimum lot size zoning is not binding. However, as city grows, it becomes binding and can effectively distort housing supply. It can lower both floor area ratio and residential density, and reduce aggregate housing supply. Overall, minimum lot size zoning can stabilize the path of structure/land ratios, housing service levels, structure density, and housing prices. In addition, minimum lot size zoning provides more incentive for developer to maintain the building, slow structure deterioration, and raise the minimum level of housing services provided over the life cycle of development.

Ensemble Weight Enumerators for Protograph LDPC Codes

NASA Technical Reports Server (NTRS)

Divsalar, Dariush

2006-01-01

Recently LDPC codes with projected graph, or protograph structures have been proposed. In this paper, finite length ensemble weight enumerators for LDPC codes with protograph structures are obtained. Asymptotic results are derived as the block size goes to infinity. In particular we are interested in obtaining ensemble average weight enumerators for protograph LDPC codes which have minimum distance that grows linearly with block size. As with irregular ensembles, linear minimum distance property is sensitive to the proportion of degree-2 variable nodes. In this paper the derived results on ensemble weight enumerators show that linear minimum distance condition on degree distribution of unstructured irregular LDPC codes is a sufficient but not a necessary condition for protograph LDPC codes.

Minimum uncertainty and squeezing in diffusion processes and stochastic quantization

NASA Technical Reports Server (NTRS)

Demartino, S.; Desiena, S.; Illuminati, Fabrizo; Vitiello, Giuseppe

1994-01-01

We show that uncertainty relations, as well as minimum uncertainty coherent and squeezed states, are structural properties for diffusion processes. Through Nelson stochastic quantization we derive the stochastic image of the quantum mechanical coherent and squeezed states.

Electron cyclotron resonance ion sources with arc-shaped coils.

PubMed

Suominen, P; Wenander, F

2008-02-01

The minimum-B magnetic field structure of electron cyclotron resonance ion sources (ECRIS) has conventionally been formed with a combination of solenoids and a hexapole magnet. However, minimum-B structure can also be formed with arc-shaped coils. Recently it was shown that multiply charged heavy-ions can be produced with an ECRIS based on such a structure. In the future, the ARC-ECRIS magnetic field structure can be an interesting option for radioactive ion-beam sources and charge-breeders as well as for high performance ECRIS allowing for 100 GHz plasma heating. This paper presents some design aspects of the ARC-ECRIS.

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

Polat, Orhan, E-mail: orhan.polat@deu.edu.tr; Özer, Çaglar, E-mail: caglar.ozer@deu.edu.tr; Dokuz Eylul University, The Graduate School of Natural and Applied Sciences, Department of Geophysical Engineering, Izmir-Turkey

In this study; we examined one dimensional crustal velocity structure of Izmir gulf and surroundings. We used nearly one thousand high quality (A and B class) earthquake data which recorded by Disaster and Emergency Management Presidency (AFAD) [1], Bogazici University (BU-KOERI) [2] and National Observatory of Athens (NOA) [3,4]. We tried several synthetic tests to understand power of new velocity structure, and examined phase residuals, RMS values and shifting tests. After evaluating these tests; we decided one dimensional velocity structure and minimum 1-D P wave velocities, hypocentral parameter and earthquake locations from VELEST algorithm. Distribution of earthquakes was visibly improvedmore » by using new minimum velocity structure.« less

Cyclic thermal signature in a global MHD simulation of solar convection

NASA Astrophysics Data System (ADS)

Cossette, J.; Charbonneau, P.; Smolarkiewicz, P. K.

2013-12-01

Space-based observations have clearly established that total solar irradiance (TSI) varies on time scales from minutes to days and months as well as on the longer time scale of the 11-year solar cycle. The most conspicuous of these variations is arguably the slight increase of TSI (0.1%) at solar maxima relative to solar minima. Models that include contributions from surface solar magnetism alone (i.e. sunspots, faculae and magnetic network) have been very successful at reproducing the observed TSI fluctuations on time scales shorter than a year, but leave some doubts as to the origin of the longer decadal fluctuations. In particular, one school of thought argues that surface magnetism alone can explain the entire TSI variance; see (Lean & al. 1998, ApJ, 492, 390), whereas; the other emphasizes on taking into account the effect of a global modulation of solar thermal structure by magnetic activity; see (Li & al. 2003, ApJ, 591, 1267). Observationally, the potential for the occurrence of magnetically-modulated global structural changes is supported by a positive correlation between p-mode oscillation frequencies and the TSI cycle as well as by recent evidence for a long-term trend in the TSI record that is not seen in indicators of surface magnetism; see (Bhatnagar & al. 1999, ApJ, 521, 885; Fröhlich 2013, Space Sci Rev,176, 237). Additionally, 1D structural solar models have demonstrated that the inclusion of a magnetically-modulated turbulent mechanism could explain the observed p-mode oscillation frequency changes with great accuracy. However, these models relied upon an ad-hoc parametrization of the alleged process and therefore obtaining a complete physical picture of the modulating mechanism requires solving the equations governing the self-consistent evolution of the solar plasma. Here we present a global magnetohydrodynamical (MHD) simulation of solar convection extending over more than a millennium that produces large-scale solar-like axisymmetric magnetic fields undergoing polarity reversals on a decadal time scale. Most importantly, we find that the convective heat flux in this simulation varies in phase with the strength of the cyclic magnetic field, which is consistent with the enhanced value of TSI observed at solar maxima. The impact of the observed modulation on the amplitude of TSI fluctuations remains yet to be understood, since the domain of our simulation stops at 0.96 R, which is slightly below the photosphere. Nevertheless, the fact that we observe a positive correlation between convective energy transport and magnetic activity suggests that global structural changes may indeed affect the amplitude of long-term TSI variations. Knowing whether or not such a global thermal modulation operates independently from the mechanism responsible for the emergence of sunspots at the solar surface is therefore important for assessing possible connections between periods of quiet surface magnetism and the Earth's climate, such as the postulated relationship between the Maunder Minimum and the Little Ice Age.

Synchronizing Greenland ice-core records and the Meerfelder maar sediment record via the global cosmogenic radionuclide signature and insights on climate around 11,230 years BP

NASA Astrophysics Data System (ADS)

Mekhaldi, F.; Czymzik, M.; Brauer, A.; Martin-Puertas, C.; Aldahan, A.; Possnert, G.; Muscheler, R.

2017-12-01

The causal investigation of multiple paleoclimate records relies on the accuracy of their respective chronostratigraphy. To achieve relative synchronization, cosmogenic radionuclides are an excellent tool because their common signature is global and can be retrieved and measured in different paleoclimate archives. For instance, 10Be can be measured in both ice cores and lake sediments (Berggren et al., 2013; Czymzik et al., 2016) which allows for both archives to be anchored onto radiocarbon timescales by synchronizing 10Be with 14C. We investigate the period 11,500-11,000 years BP when a short cold climate spell is known, from ice-core proxy records, to have occurred in Greenland shortly after the onset of the Holocene - the Preboreal Oscillation (PBO). This period also coincides with one of the largest and longest-lived increase in 14C production rate during the Holocene, which most likely corresponds to a grand solar minimum (around 11,230-11,000 years BP). In consequence, this period ideally illustrates the potential of using a known and clear signal in the production rate of cosmogenic radionuclides as a synchronizing tool, such as caused by large variations in solar activity. Here we measure 10Be in Meerfelder Maar (a well-dated and widely used sediment record from Germany) around 11,230 years BP which allows us to align the 10Be signal in both the Meerfelder Maar (MFM) sediment record and the GRIP ice core to IntCal13. Doing so, we report that i) the structure of the grand solar minimum is well-preserved in the 10Be signal of MFM sediments, ii) the PBO in Greenland occurs during high levels of solar activity and is not clearly observed in MFM, and iii) the PBO in Greenland ends precisely at the onset of the grand solar minimum at 11,230 years BP which also corresponds to a depositional change in MFM sediments (Martin-Puertas et al., 2017). These results thus suggest that changes in solar activity could have been a forcing at play eventually resulting in the PBO in Greenland, and subsequently in the depositional change recorded in MFM sediments.

Outcome scores in spinal surgery quantified: excellent, good, fair and poor in terms of patient-completed tools.

PubMed

Tafazal, Suhayl I; Sell, Philip J

2006-11-01

Outcome scores are very useful tools in the field of spinal surgery as they allow us to assess a patient's progress and the effect of various treatments. The clinical importance of a score change is not so clear. Although previous studies have looked at the minimum clinically important score change, the degree of score change varies considerably. Our study is a prospective cohort study of 193 patients undergoing discectomy, decompression and fusion procedures with minimum 2-year follow-up. We have used three standard outcome measures in common usage, the oswestry disability index (ODI), the low back outcome score (LBOS) and the visual analogue score (VAS). We have defined each of these scores according to a global measure of outcome graded by the patient as excellent, good, fair or poor. We have also graded patient perception and classified excellent and good as success and fair and poor as failure. Our results suggest that a median 24-point change in the ODI equates with a good outcome or is the minimum change needed for success. We have also found that different surgical disorders have very different minimal clinically important differences as perceived by patient perception. We found that for a discectomy a minimum 27-point change in the ODI would be classed as a success, for a decompression the change in ODI needed to class it as a success would be 16 points, whereas for a fusion the change in the ODI would be only 13 points. We believe that patient-rated global measures of outcome are of value and we have quantified them in terms of the standard outcome measures used in spinal surgery.

C-semiring Frameworks for Minimum Spanning Tree Problems

NASA Astrophysics Data System (ADS)

Bistarelli, Stefano; Santini, Francesco

In this paper we define general algebraic frameworks for the Minimum Spanning Tree problem based on the structure of c-semirings. We propose general algorithms that can compute such trees by following different cost criteria, which must be all specific instantiation of c-semirings. Our algorithms are extensions of well-known procedures, as Prim or Kruskal, and show the expressivity of these algebraic structures. They can deal also with partially-ordered costs on the edges.

Solar wind and coronal structure near sunspot minimum - Pioneer and SMM observations from 1985-1987

NASA Technical Reports Server (NTRS)

Mihalov, J. D.; Barnes, A.; Hundhausen, A. J.; Smith, E. J.

1990-01-01

Changes in solar wind speed and magnetic polarity observed at the Pioneer spacecraft are discussed here in terms of the changing magnetic geometry implied by SMM coronagraph observations over the period 1985-1987. The pattern of recurrent solar wind streams, the long-term average speed, and the sector polarity of the interplanetary magnetic field all changed in a manner suggesting both a temporal variation, and a changing dependence on heliographic latitude. Coronal observations during this epoch show a systematic variation in coronal structure and the magnetic structure imposed on the expanding solar wind. These observations suggest interpretation of the solar wind speed variations in terms of the familiar model where the speed increases with distance from a nearly flat interplanetary current sheet, and where this current sheet becomes aligned with the solar equatorial plane as sunspot minimum approaches, but deviates rapidly from that orientation after minimum.

Efficiently explore the energy landscape of proteins in molecular dynamics simulations by amplifying collective motions

NASA Astrophysics Data System (ADS)

He, Jianbin; Zhang, Zhiyong; Shi, Yunyu; Liu, Haiyan

2003-08-01

We describe a method for efficient sampling of the energy landscape of a protein in atomic molecular dynamics simulations. A simulation is divided into alternatively occurring relaxation phases and excitation phases. In the relaxation phase (conventional simulation), we use a frequently updated reference structure and deviations from this reference structure to mark whether the system has been trapped in a local minimum. In that case, the simulation enters the excitation phase, during which a few slow collective modes of the system are coupled to a higher temperature bath. After the system has escaped from the minimum (also judged by deviations from the reference structure) the simulation reenters the relaxation phase. The collective modes are obtained from a coarse-grained Gaussian elastic network model. The scheme, which we call ACM-AME (amplified collective motion-assisted minimum escaping), is compared with conventional simulations as well as an alternative scheme that elevates the temperature of all degrees of freedom during the excitation phase (amplified overall motion-assisted minimum escaping, or AOM-AME). Comparison is made using simulations on four peptides starting from non-native extended or all helical structures. In terms of sampling low energy conformations and continuously sampling new conformations throughout a simulation, the ACM-AME scheme demonstrates very good performance while the AOM-AME scheme shows little improvement upon conventional simulations. Limited success is achieved in producing structures close to the native structures of the peptides: for an S-peptide analog, the ACM-AME approach is able to reproduce its native helical structure, and starting from an all-helical structure of the villin headpiece subdomain (HP-36) in implicit solvent, two out of three 150 ns ACM-AME runs are able to sample structures with 3-4 Å backbone root-mean-square deviations from the nuclear magnetic resonance structure of the protein.

Using Global Total Electron Content to Understand Interminimum Changes in Solar EUV Irradiance and Thermospheric Composition

NASA Astrophysics Data System (ADS)

McDonald, S. E.; Emmert, J. T.; Krall, J.; Mannucci, A. J.; Vergados, P.

2017-12-01

To understand how and why the distribution of geospace plasma in the ionosphere/plasmasphere is evolving over multi-decadal time scales in response to solar, heliospheric and atmospheric forcing, it is critically important to have long-term, stable datasets. In this study, we use a newly constructed dataset of GPS-based total electron content (TEC) developed by JPL. The JPL Global Ionosphere Mapping (GIM) algorithm was used to generate a 35-station dataset spanning two solar minimum periods (1993-2014). We also use altimeter-derived TEC measurements from TOPEX-Poseidon and Jason-1 to construct a continuous dataset for the 1995-2014 time period. Both longterm datasets are compared to each other to study interminimum changes in the global TEC (during 1995-1995 and 2008-2009). We use the SAMI3 physics-based model of the ionosphere to compare the simulations of 1995-2014 with the JPL TEC and TOPEX/Jason-1 datasets. To drive SAMI3, we use the Naval Research Laboratory Solar Spectral Irradiance (NRLSSI) model to specify the EUV irradiances, and NRLMSIS to specify the thermosphere. We adjust the EUV irradiances and thermospheric constituents to match the TEC datasets and draw conclusions regarding sources of the differences between the two solar minimum periods.

A global satellite environmental data record derived from AMSR-E and AMSR2 microwave Earth observations

NASA Astrophysics Data System (ADS)

Du, Jinyang; Kimball, John S.; Jones, Lucas A.; Kim, Youngwook; Glassy, Joseph; Watts, Jennifer D.

2017-11-01

Spaceborne microwave remote sensing is widely used to monitor global environmental changes for understanding hydrological, ecological, and climate processes. A new global land parameter data record (LPDR) was generated using similar calibrated, multifrequency brightness temperature (Tb) retrievals from the Advanced Microwave Scanning Radiometer for EOS (AMSR-E) and the Advanced Microwave Scanning Radiometer 2 (AMSR2). The resulting LPDR provides a long-term (June 2002-December 2015) global record of key environmental observations at a 25 km grid cell resolution, including surface fractional open water (FW) cover, atmosphere precipitable water vapor (PWV), daily maximum and minimum surface air temperatures (Tmx and Tmn), vegetation optical depth (VOD), and surface volumetric soil moisture (VSM). Global mapping of the land parameter climatology means and seasonal variability over the full-year records from AMSR-E (2003-2010) and AMSR2 (2013-2015) observation periods is consistent with characteristic global climate and vegetation patterns. Quantitative comparisons with independent observations indicated favorable LPDR performance for FW (R ≥ 0.75; RMSE ≤ 0.06), PWV (R ≥ 0.91; RMSE ≤ 4.94 mm), Tmx and Tmn (R ≥ 0.90; RMSE ≤ 3.48 °C), and VSM (0.63 ≤ R ≤ 0.84; bias-corrected RMSE ≤ 0.06 cm3 cm-3). The LPDR-derived global VOD record is also proportional to satellite-observed NDVI (GIMMS3g) seasonality (R ≥ 0.88) due to the synergy between canopy biomass structure and photosynthetic greenness. Statistical analysis shows overall LPDR consistency but with small biases between AMSR-E and AMSR2 retrievals that should be considered when evaluating long-term environmental trends. The resulting LPDR and potential updates from continuing AMSR2 operations provide for effective global monitoring of environmental parameters related to vegetation activity, terrestrial water storage, and mobility and are suitable for climate and ecosystem studies. The LPDR dataset is publicly available at http://files.ntsg.umt.edu/data/LPDR_v2/.<

Mathematics of gravitational lensing: multiple imaging and magnification

NASA Astrophysics Data System (ADS)

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

2010-09-01

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

Global X-ray Spectral Variation of Eta Carinae through the 2003 X-ray Minimum

NASA Technical Reports Server (NTRS)

Hamaguchi, K.; Corcoran, M. F.; White, N. E.; Gull, T.; Damineli, A.; Davidson, K.

2006-01-01

We report on the results of the X-ray observing campaign of the massive, evolved star Eta Carinae in 2003 around its recent X-ray Minimum, mainly using data from the XMM-Newton observatory. These imaging observations show that the hard X-ray source associated with the Eta Carinae system does not completely disappear in any of the observations during the Minimum. The variation of the spectral shape revealed two emission components. One newly discovered component did not exhibit any variation on kilo-second to year-long timescales, in a combined analysis with earlier ASCA and ROSAT data, and might represent the collision of a high speed outflow from Eta Carinae with ambient gas clouds. The other emission component was strongly variable in flux but the temperature of the hottest plasma did not vary significantly at any orbital phase. Absorption to the hard emission, was about a factor of three larger than the absorption determined from the cutoff of the soft emission, and reached a maximum of approx.4 x 10(exp 23)/sq cm before the Minimum. The thermal Fe\\rm XXV emission line showed significant excesses on both the red and blue sides of the line outside the Minimum and exhibited a large redward excess during the Minimum. This variation in the line profile probably requires an abrupt change in ionization balance in the shocked gas.

Minimum Conflict Mainstreaming.

ERIC Educational Resources Information Center

Awen, Ed; And Others

Computer technology is discussed as a tool for facilitating the implementation of the mainstreaming process. Minimum conflict mainstreaming/merging (MCM) is defined as an approach which utilizes computer technology to circumvent such structural obstacles to mainstreaming as transportation scheduling, screening and assignment of students, testing,…

The effects of household management practices on the global warming potential of urban lawns.

PubMed

Gu, Chuanhui; Crane, John; Hornberger, George; Carrico, Amanda

2015-03-15

Nitrous oxide (N2O) emissions are an important component of the greenhouse gas (GHG) budget for urban turfgrasses. A biogeochemical model DNDC successfully captured the magnitudes and patterns of N2O emissions observed at an urban turfgrass system at the Richland Creek Watershed in Nashville, TN. The model was then used to study the long-term (i.e. 75 years) impacts of lawn management practice (LMP) on soil organic carbon sequestration rate (dSOC), soil N2O emissions, and net Global Warming Potentials (net GWPs). The model simulated N2O emissions and net GWP from the three management intensity levels over 75 years ranged from 0.75 to 3.57 kg N ha(-1)yr(-1) and 697 to 2443 kg CO2-eq ha(-1)yr(-1), respectively, which suggested that turfgrasses act as a net carbon emitter. Reduction of fertilization is most effective to mitigate the global warming potentials of turfgrasses. Compared to the baseline scenario, halving fertilization rate and clipping recycle as an alternative to synthetic fertilizer can reduce net GWPs by 17% and 12%, respectively. In addition, reducing irrigation and mowing are also effective in lowering net GWPs. The minimum-maintenance LMP without irrigation and fertilization can reduce annual N2O emissions and net GWPs by approximately 53% and 70%, respectively, with the price of gradual depletion of soil organic carbon, when compared to the intensive-maintenance LMP. A lawn age-dependent best management practice is recommended: a high dose fertilizer input at the initial stage of lawn establishment to enhance SOC sequestration, followed by decreasing fertilization rate when the lawn ages to minimize N2O emissions. A minimum-maintained LMP with clipping recycling, and minimum irrigation and mowing, is recommended to mitigate global warming effects from urban turfgrass systems. Among all practices, clipping recycle may be a relatively malleable behavior and, therefore, a good target for interventions seeking to reduce the environmental impacts of lawn management through public education. Our results suggest that a long-term or a chronosequence study of turfgrasses with varying ages is warranted to capture the complete dynamics of contribution of turfgrasses to global warming. Copyright © 2015 Elsevier Ltd. All rights reserved.

Spread of risk across financial markets: better to invest in the peripheries

NASA Astrophysics Data System (ADS)

Pozzi, F.; Di Matteo, T.; Aste, T.

2013-04-01

Risk is not uniformly spread across financial markets and this fact can be exploited to reduce investment risk contributing to improve global financial stability. We discuss how, by extracting the dependency structure of financial equities, a network approach can be used to build a well-diversified portfolio that effectively reduces investment risk. We find that investments in stocks that occupy peripheral, poorly connected regions in financial filtered networks, namely Minimum Spanning Trees and Planar Maximally Filtered Graphs, are most successful in diversifying, improving the ratio between returns' average and standard deviation, reducing the likelihood of negative returns, while keeping profits in line with the general market average even for small baskets of stocks. On the contrary, investments in subsets of central, highly connected stocks are characterized by greater risk and worse performance. This methodology has the added advantage of visualizing portfolio choices directly over the graphic layout of the network.

Spread of risk across financial markets: better to invest in the peripheries

PubMed Central

Pozzi, F.; Di Matteo, T.; Aste, T.

2013-01-01

Risk is not uniformly spread across financial markets and this fact can be exploited to reduce investment risk contributing to improve global financial stability. We discuss how, by extracting the dependency structure of financial equities, a network approach can be used to build a well-diversified portfolio that effectively reduces investment risk. We find that investments in stocks that occupy peripheral, poorly connected regions in financial filtered networks, namely Minimum Spanning Trees and Planar Maximally Filtered Graphs, are most successful in diversifying, improving the ratio between returns' average and standard deviation, reducing the likelihood of negative returns, while keeping profits in line with the general market average even for small baskets of stocks. On the contrary, investments in subsets of central, highly connected stocks are characterized by greater risk and worse performance. This methodology has the added advantage of visualizing portfolio choices directly over the graphic layout of the network. PMID:23588852

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

PubMed

Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker; Fernández, Berta

2018-05-09

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

Doping-stabilized two-dimensional black phosphorus.

PubMed

Xuan, Xiaoyu; Zhang, Zhuhua; Guo, Wanlin

2018-05-03

Two-dimensional (2D) black phosphorus (BP) has attracted broad interests but remains to be synthesized. One of the issues lies in its large number of 2D allotropes with highly degenerate energies, especially 2D blue phosphorus. Here, we show that both nitrogen and hole-carrier doping can lift the energy degeneracy and locate 2D BP in a deep global energy minimum, while arsenic doping favours the formation of 2D blue phosphorus, attributed to a delicate interplay between s-p overlapping and repulsion of lone pairs. Chemically inert substrates, e.g. graphene and hexagonal boron nitride, can be synergic with carrier doping to stabilize the BP further over other 2D allotropes, while frequently used metal substrates severely reduce the stability of 2D BP. These results not only offer new insight into the structural stability of 2D phosphorus but also suggest a promising pathway towards the chemical synthesis of 2D BP.

Excess charge driven dissociative hydrogen adsorption on Ti2O4.

PubMed

Song, Xiaowei; Fagiani, Matias R; Debnath, Sreekanta; Gao, Min; Maeda, Satoshi; Taketsugu, Tetsuya; Gewinner, Sandy; Schöllkopf, Wieland; Asmis, Knut R; Lyalin, Andrey

2017-08-30

The mechanism of dissociative D 2 adsorption on Ti 2 O 4 - , which serves as a model for an oxygen vacancy on a titania surface, is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations and a recently developed single-component artificial force induced reaction method. Ti 2 O 4 - readily reacts with D 2 under multiple collision conditions in a gas-filled ion trap held at 16 K forming a global minimum-energy structure (DO-Ti-(O) 2 -Ti(D)-O) - . The highly exergonic reaction proceeds quasi barrier-free via several intermediate species, involving heterolytic D 2 -bond cleavage followed by D-atom migration. We show that, compared to neutral Ti 2 O 4 , the excess negative charge in Ti 2 O 4 - is responsible for the substantial lowering of the D 2 dissociation barrier, but does not affect the molecular D 2 adsorption energy in the initial physisorption step.

Modeling chain folding in protein-constrained circular DNA.

PubMed Central

Martino, J A; Olson, W K

1998-01-01

An efficient method for sampling equilibrium configurations of DNA chains binding one or more DNA-bending proteins is presented. The technique is applied to obtain the tertiary structures of minimal bending energy for a selection of dinucleosomal minichromosomes that differ in degree of protein-DNA interaction, protein spacing along the DNA chain contour, and ring size. The protein-bound portions of the DNA chains are represented by tight, left-handed supercoils of fixed geometry. The protein-free regions are modeled individually as elastic rods. For each random spatial arrangement of the two nucleosomes assumed during a stochastic search for the global minimum, the paths of the flexible connecting DNA segments are determined through a numerical solution of the equations of equilibrium for torsionally relaxed elastic rods. The minimal energy forms reveal how protein binding and spacing and plasmid size differentially affect folding and offer new insights into experimental minichromosome systems. PMID:9591675

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

NASA Astrophysics Data System (ADS)

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-01

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

PubMed

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-14

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Moller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

Adaptive feedforward control of non-minimum phase structural systems

NASA Astrophysics Data System (ADS)

Vipperman, J. S.; Burdisso, R. A.

1995-06-01

Adaptive feedforward control algorithms have been effectively applied to stationary disturbance rejection. For structural systems, the ideal feedforward compensator is a recursive filter which is a function of the transfer functions between the disturbance and control inputs and the error sensor output. Unfortunately, most control configurations result in a non-minimum phase control path; even a collocated control actuator and error sensor will not necessarily produce a minimum phase control path in the discrete domain. Therefore, the common practice is to choose a suitable approximation of the ideal compensator. In particular, all-zero finite impulse response (FIR) filters are desirable because of their inherent stability for adaptive control approaches. However, for highly resonant systems, large order filters are required for broadband applications. In this work, a control configuration is investigated for controlling non-minimum phase lightly damped structural systems. The control approach uses low order FIR filters as feedforward compensators in a configuration that has one more control actuator than error sensors. The performance of the controller was experimentally evaluated on a simply supported plate under white noise excitation for a two-input, one-output (2I1O) system. The results show excellent error signal reduction, attesting to the effectiveness of the method.

Global Analysis of Empirical Relationships Between Annual Climate and Seasonality of NDVI

NASA Technical Reports Server (NTRS)

Potter, C. S.; Brooks, V.

1997-01-01

This paper describes the use of satellite data to calibrate a new climate-vegetation greenness relationship for global change studies. We examined statistical relationships between annual climate indexes (temperature, precipitation, and surface radiation) and seasonal attributes If the AVHRR Normalized Difference Vegetation Index (NDVI) time series for the mid-1980's in order to refine our understanding of intra-annual patterns and global abiotic controls on natural vegetation dynamics. Multiple linear regression results using global 1o gridded data sets suggest that three climate indexes: degree days (growing/chilling), annual precipitation total, and an annual moisture index together can account to 70-80 percent of the geographic variation in the NDVI seasonal extremes (maximum and minimum values) for the calibration year 1984. Inclusion of the same annual climate index values from the previous year explains no substantial additional portion of the global scale variation in NDVI seasonal extremes. The monthly timing of NDVI extremes is closely associated with seasonal patterns in maximum and minimum temperature and rainfall, with lag times of 1 to 2 months. We separated well-drained areas from lo grid cells mapped as greater than 25 percent inundated coverage for estimation of both the magnitude and timing of seasonal NDVI maximum values. Predicted monthly NDVI, derived from our climate-based regression equations and Fourier smoothing algorithms, shows good agreement with observed NDVI for several different years at a series of ecosystem test locations from around the globe. Regions in which NDVI seasonal extremes are not accurately predicted are mainly high latitude zones, mixed and disturbed vegetation types, and other remote locations where climate station data are sparse.

Mechanical behavior and shape optimization of lining structure for subsea tunnel excavated in weathered slot

NASA Astrophysics Data System (ADS)

Li, Peng-fei; Zhou, Xiao-jun

2015-12-01

Subsea tunnel lining structures should be designed to sustain the loads transmitted from surrounding ground and groundwater during excavation. Extremely high pore-water pressure reduces the effective strength of the country rock that surrounds a tunnel, thereby lowering the arching effect and stratum stability of the structure. In this paper, the mechanical behavior and shape optimization of the lining structure for the Xiang'an tunnel excavated in weathered slots are examined. Eight cross sections with different geometric parameters are adopted to study the mechanical behavior and shape optimization of the lining structure. The hyperstatic reaction method is used through finite element analysis software ANSYS. The mechanical behavior of the lining structure is evidently affected by the geometric parameters of crosssectional shape. The minimum safety factor of the lining structure elements is set to be the objective function. The efficient tunnel shape to maximize the minimum safety factor is identified. The minimum safety factor increases significantly after optimization. The optimized cross section significantly improves the mechanical characteristics of the lining structure and effectively reduces its deformation. Force analyses of optimization process and program are conducted parametrically so that the method can be applied to the optimization design of other similar structures. The results obtained from this study enhance our understanding of the mechanical behavior of the lining structure for subsea tunnels. These results are also beneficial to the optimal design of lining structures in general.

Efficiency and large deviations in time-asymmetric stochastic heat engines

DOE PAGES

Gingrich, Todd R.; Rotskoff, Grant M.; Vaikuntanathan, Suriyanarayanan; ...

2014-10-24

In a stochastic heat engine driven by a cyclic non-equilibrium protocol, fluctuations in work and heat give rise to a fluctuating efficiency. Using computer simulations and tools from large deviation theory, we have examined these fluctuations in detail for a model two-state engine. We find in general that the form of efficiency probability distributions is similar to those described by Verley et al (2014 Nat. Commun. 5 4721), in particular featuring a local minimum in the long-time limit. In contrast to the time-symmetric engine protocols studied previously, however, this minimum need not occur at the value characteristic of a reversible Carnot engine. Furthermore, while the local minimum may reside at the global minimum of a large deviation rate function, it does not generally correspond to the least likely efficiency measured over finite time. Lastly, we introduce a general approximation for the finite-time efficiency distribution,more » $$P(\\eta )$$, based on large deviation statistics of work and heat, that remains very accurate even when $$P(\\eta )$$ deviates significantly from its large deviation form.« less

Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy.

PubMed

Pérez, Cristóbal; Muckle, Matt T; Zaleski, Daniel P; Seifert, Nathan A; Temelso, Berhane; Shields, George C; Kisiel, Zbigniew; Pate, Brooks H

2012-05-18

Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional hydrogen-bonding network as its minimum energy structure. There are several possible low-energy isomers, and calculations with different methods and basis sets assign them different relative stabilities. Previous experimental work has provided evidence for the cage, book, and cyclic isomers, but no experiment has identified multiple coexisting structures. Here, we report that broadband rotational spectroscopy in a pulsed supersonic expansion unambiguously identifies all three isomers; we determined their oxygen framework structures by means of oxygen-18-substituted water (H(2)(18)O). Relative isomer populations at different expansion conditions establish that the cage isomer is the minimum energy structure. Rotational spectra consistent with predicted heptamer and nonamer structures have also been identified.

Effects of manganese doping on the structure evolution of small-sized boron clusters

NASA Astrophysics Data System (ADS)

Zhao, Lingquan; Qu, Xin; Wang, Yanchao; Lv, Jian; Zhang, Lijun; Hu, Ziyu; Gu, Guangrui; Ma, Yanming

2017-07-01

Atomic doping of clusters is known as an effective approach to stabilize or modify the structures and properties of resulting doped clusters. We herein report the effect of manganese (Mn) doping on the structure evolution of small-sized boron (B) clusters. The global minimum structures of both neutral and charged Mn doped B cluster \\text{MnB}nQ (n  =  10-20 and Q  =  0, ±1) have been proposed through extensive first-principles swarm-intelligence based structure searches. It is found that Mn doping has significantly modified the grow behaviors of B clusters, leading to two novel structural transitions from planar to tubular and then to cage-like B structures in both neutral and charged species. Half-sandwich-type structures are most favorable for small \\text{MnB}n-/0/+ (n  ⩽  13) clusters and gradually transform to Mn-centered double-ring tubular structures at \\text{MnB}16-/0/+ clusters with superior thermodynamic stabilities compared with their neighbors. Most strikingly, endohedral cages become the ground-state structures for larger \\text{MnB}n-/0/+ (n  ⩾  19) clusters, among which \\text{MnB}20+ adopts a highly symmetric structure with superior thermodynamic stability and a large HOMO-LUMO gap of 4.53 eV. The unique stability of the endohedral \\text{MnB}\\text{20}+ cage is attributed to the geometric fit and formation of 18-electron closed-shell configuration. The results significantly advance our understanding about the structure and bonding of B-based clusters and strongly suggest transition-metal doping as a viable route to synthesize intriguing B-based nanomaterials.

PNTAB view : minimum criteria for testing/evaluation of interference potential of high power terrestrial transmitters in repurposed radio bands.

DOT National Transportation Integrated Search

2017-03-30

Brief, 6-point set of guidelines that describe how to test the interference potential of high power terrestrial transmitters in repurposed radio bands. Presented at Global Positioning System Adjacent Band Compatibility Assessment Workshop VI, 03/30/2...

A Beginning: Building Global Competence.

ERIC Educational Resources Information Center

Hayden, Rose L.

1983-01-01

There seems to be little argument that the United States should have an education system that produces at least a minimum number of experts about other peoples, cultures, and languages, as well as professionals in business and government who can transact negotiations across national borders. Citizens should have the knowledge to comprehend and…

Heat transfer assembly for a fluorescent lamp and fixture

DOEpatents

Siminovitch, Michael J.; Rubenstein, Francis M.; Whitman, Richard E.

1992-01-01

In a lighting fixture including a lamp and a housing, a heat transfer structure is disclosed for reducing the minimum lamp wall temperature of a fluorescent light bulb. The heat transfer structure, constructed of thermally conductive material, extends from inside the housing to outside the housing, transferring heat energy generated from a fluorescent light bulb to outside the housing where the heat energy is dissipated to the ambient air outside the housing. Also disclosed is a method for reducing minimum lamp wall temperatures. Further disclosed is an improved lighting fixture including a lamp, a housing and the aforementioned heat transfer structure.

The role of country-to-region assignments in global integrated modeling of energy, agriculture, land use, and climate

NASA Astrophysics Data System (ADS)

Kyle, P.; Patel, P.; Calvin, K. V.

2014-12-01

Global integrated assessment models used for understanding the linkages between the future energy, agriculture, and climate systems typically represent between 8 and 30 geopolitical macro-regions, balancing the benefits of geographic resolution with the costs of additional data collection, processing, analysis, and computing resources. As these models are continually being improved and updated in order to address new questions for the research and policy communities, it is worth examining the consequences of the country-to-region mapping schemes used for model results. This study presents an application of a data processing system built for the GCAM integrated assessment model that allows any country-to-region assignments, with a minimum of four geopolitical regions and a maximum of 185. We test ten different mapping schemes, including the specific mappings used in existing major integrated assessment models. We also explore the impacts of clustering nations into regions according to the similarity of the structure of each nation's energy and agricultural sectors, as indicated by multivariate analysis. Scenarios examined include a reference scenario, a low-emissions scenario, and scenarios with agricultural and buildings sector climate change impacts. We find that at the global level, the major output variables (primary energy, agricultural land use) are surprisingly similar regardless of regional assignments, but at finer geographic scales, differences are pronounced. We suggest that enhancing geographic resolution is advantageous for analysis of climate impacts on the buildings and agricultural sectors, due to the spatial heterogeneity of these drivers.

Exotic equilibria of Harary graphs and a new minimum degree lower bound for synchronization

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

Canale, Eduardo A., E-mail: ecanale@pol.una.py; Monzón, Pablo, E-mail: monzon@fing.edu.uy

2015-02-15

This work is concerned with stability of equilibria in the homogeneous (equal frequencies) Kuramoto model of weakly coupled oscillators. In 2012 [R. Taylor, J. Phys. A: Math. Theor. 45, 1–15 (2012)], a sufficient condition for almost global synchronization was found in terms of the minimum degree–order ratio of the graph. In this work, a new lower bound for this ratio is given. The improvement is achieved by a concrete infinite sequence of regular graphs. Besides, non standard unstable equilibria of the graphs studied in Wiley et al. [Chaos 16, 015103 (2006)] are shown to exist as conjectured in that work.

The Role of the Local Conformation of a Cyclically Constrained β-AMINO Acid in the Secondary Structures of a Mixed α/β Diastereomer Pair

NASA Astrophysics Data System (ADS)

Blodgett, Karl N.; Zwier, Timothy S.

2017-06-01

Synthetic foldamers are non-natural polymers designed to fold into unique secondary structures that either mimic nature's preferred secondary structures, or expand their possibilities. Among the most studied synthetic foldamers are β-peptides, which lengthen the distance between amide groups from the single substituted carbon spacer in α-peptides by one (β) additional carbon. Cyclically constrained β-amino acids can impart rigidity to the secondary structure of oligomers by locking in a particular conformation. The β-residue cis-2-aminocyclohexanecarboxylic acid (cis-ACHC) is one such amino acid which has been shown to drive vastly different secondary structures as a function of the local conformation of the cyclohexane ring. We present data on two diastereomers of the mixed α/β tri-peptide Ac-Ala-β_{ACHC}-Ala-NHBn which differ from one another by the chirality along the ACHC residue (SRSS vs. SSRS). The first oligomer is known to crystallize to a 9/11 mixed helix while the second forms no intramolecular hydrogen bonds in the crystal state. This talk will describe the conformation-specific IR and UV spectroscopy of the above two diastereomers under jet cooled conditions in the gas phase. Assignments based on comparison with calculations show the presence of incipient 9/11 mixed helices and competing structures containing more tightly folded hydrogen-bonded networks. The calculated global minimum structures are observed in each case, and in each case these folded structures are reminiscent of a β-turn.

ACT Payload Shroud Structural Concept Analysis and Optimization

NASA Technical Reports Server (NTRS)

Zalewski, Bart B.; Bednarcyk, Brett A.

2010-01-01

Aerospace structural applications demand a weight efficient design to perform in a cost effective manner. This is particularly true for launch vehicle structures, where weight is the dominant design driver. The design process typically requires many iterations to ensure that a satisfactory minimum weight has been obtained. Although metallic structures can be weight efficient, composite structures can provide additional weight savings due to their lower density and additional design flexibility. This work presents structural analysis and weight optimization of a composite payload shroud for NASA s Ares V heavy lift vehicle. Two concepts, which were previously determined to be efficient for such a structure are evaluated: a hat stiffened/corrugated panel and a fiber reinforced foam sandwich panel. A composite structural optimization code, HyperSizer, is used to optimize the panel geometry, composite material ply orientations, and sandwich core material. HyperSizer enables an efficient evaluation of thousands of potential designs versus multiple strength and stability-based failure criteria across multiple load cases. HyperSizer sizing process uses a global finite element model to obtain element forces, which are statistically processed to arrive at panel-level design-to loads. These loads are then used to analyze each candidate panel design. A near optimum design is selected as the one with the lowest weight that also provides all positive margins of safety. The stiffness of each newly sized panel or beam component is taken into account in the subsequent finite element analysis. Iteration of analysis/optimization is performed to ensure a converged design. Sizing results for the hat stiffened panel concept and the fiber reinforced foam sandwich concept are presented.

Protist communities in a marine oxygen minimum zone off Costa Rica by 454 pyrosequencing

NASA Astrophysics Data System (ADS)

Jing, H.; Rocke, E.; Kong, L.; Xia, X.; Liu, H.; Landry, M. R.

2015-08-01

Marine planktonic protists, including microalgae and protistan grazers, are an important contributor to global primary production and carbon and mineral cycles, however, little is known about their population shifts along the oxic-anoxic gradient in the water column. We used 454 pyrosequencing of the 18S rRNA gene and gene transcripts to study the community composition of whole and active protists throughout a water column in the Costa Rica Dome, where a stable oxygen minimum zone (OMZ) exists at a depth of 400~700 m. A clear shift of protist composition from photosynthetic Dinoflagellates in the surface to potential parasitic Dinoflagellates and Ciliates in the deeper water was revealed along the vertical profile at both rRNA and rDNA levels. Those protist groups recovered only at the rDNA level represent either lysed aggregates sinking from the upper waters or potential hosts for parasitic groups. UPGMA clustering demonstrated that total and active protists in the anoxic core of OMZ (550 m) were distinct from those in other water depths. The reduced community diversity and presence of a parasitic/symbiotic trophic lifestyle in the OMZ, especially the anoxic core, suggests that OMZs can exert a selective pressure on protist communities. Such changes in community structure and a shift in trophic lifestyle could result in a modulation of the microbial loop and associated biogeochemical cycling.

Global climate change: A strategic issue facing Illinois

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

Womeldorff, P.J.

1995-12-31

This paper discusses global climate change, summarizes activities related to climate change, and identifies possible outcomes of the current debate on the subject. Aspects of climate change related to economic issues are very briefly summarized; it is suggested that the end result will be a change in lifestyle in developed countries. International activities, with an emphasis on the Framework Convention on Climate Change, and U.S. activities are outlined. It is recommended that the minimum action required is to work to understand the issue and prepare for possible action.

Relation between Pressure Balance Structures and Polar Plumes from Ulysses High Latitude Observations

NASA Technical Reports Server (NTRS)

Yamauchi, Yohei; Suess, Steven T.; Sakurai, Takashi

2002-01-01

Ulysses observations have shown that pressure balance structures (PBSs) are a common feature in high-latitude, fast solar wind near solar minimum. Previous studies of Ulysses/SWOOPS plasma data suggest these PBSs may be remnants of coronal polar plumes. Here we find support for this suggestion in an analysis of PBS magnetic structure. We used Ulysses magnetometer data and applied a minimum variance analysis to magnetic discontinuities in PBSs. We found that PBSs preferentially contain tangential discontinuities, as opposed to rotational discontinuities and to non-PBS regions in the solar wind. This suggests that PBSs contain structures like current sheets or plasmoids that may be associated with network activity at the base of plumes.

Relation Between Pressure Balance Structures and Polar Plumes from Ulysses High Latitude Observations

NASA Technical Reports Server (NTRS)

Yamauchi, Y.; Suess, Steven T.; Sakurai, T.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

Ulysses observations have shown that pressure balance structures (PBSs) are a common feature in high-latitude, fast solar wind near solar minimum. Previous studies of Ulysses/SWOOPS plasma data suggest these PBSs may be remnants of coronal polar plumes. Here we find support for this suggestion in an analysis of PBS magnetic structure. We used Ulysses magnetometer data and applied a minimum variance analysis to discontinuities. We found that PBSs preferentially contain tangential discontinuities, as opposed to rotational discontinuities and to non-PBS regions in the solar wind. This suggests that PBSs contain structures like current sheets or plasmoids that may be associated with network activity at the base of plumes.

Towards Improved Considerations of Risk in Seismic Design (Plinius Medal Lecture)

NASA Astrophysics Data System (ADS)

Sullivan, T. J.

2012-04-01

The aftermath of recent earthquakes is a reminder that seismic risk is a very relevant issue for our communities. Implicit within the seismic design standards currently in place around the world is that minimum acceptable levels of seismic risk will be ensured through design in accordance with the codes. All the same, none of the design standards specify what the minimum acceptable level of seismic risk actually is. Instead, a series of deterministic limit states are set which engineers then demonstrate are satisfied for their structure, typically through the use of elastic dynamic analyses adjusted to account for non-linear response using a set of empirical correction factors. From the early nineties the seismic engineering community has begun to recognise numerous fundamental shortcomings with such seismic design procedures in modern codes. Deficiencies include the use of elastic dynamic analysis for the prediction of inelastic force distributions, the assignment of uniform behaviour factors for structural typologies irrespective of the structural proportions and expected deformation demands, and the assumption that hysteretic properties of a structure do not affect the seismic displacement demands, amongst other things. In light of this a number of possibilities have emerged for improved control of risk through seismic design, with several innovative displacement-based seismic design methods now well developed. For a specific seismic design intensity, such methods provide a more rational means of controlling the response of a structure to satisfy performance limit states. While the development of such methodologies does mark a significant step forward for the control of seismic risk, they do not, on their own, identify the seismic risk of a newly designed structure. In the U.S. a rather elaborate performance-based earthquake engineering (PBEE) framework is under development, with the aim of providing seismic loss estimates for new buildings. The PBEE framework consists of the following four main analysis stages: (i) probabilistic seismic hazard analysis to give the mean occurrence rate of earthquake events having an intensity greater than a threshold value, (ii) structural analysis to estimate the global structural response, given a certain value of seismic intensity, (iii) damage analysis, in which fragility functions are used to express the probability that a building component exceeds a damage state, as a function of the global structural response, (iv) loss analysis, in which the overall performance is assessed based on the damage state of all components. This final step gives estimates of the mean annual frequency with which various repair cost levels (or other decision variables) are exceeded. The realisation of this framework does suggest that risk-based seismic design is now possible. However, comparing current code approaches with the proposed PBEE framework, it becomes apparent that mainstream consulting engineers would have to go through a massive learning curve in order to apply the new procedures in practice. With this in mind, it is proposed that simplified loss-based seismic design procedures are a logical means of helping the engineering profession transition from what are largely deterministic seismic design procedures in current codes, to more rational risk-based seismic design methodologies. Examples are provided to illustrate the likely benefits of adopting loss-based seismic design approaches in practice.

Methodological considerations for global analysis of cellular FLIM/FRET measurements

NASA Astrophysics Data System (ADS)

Adbul Rahim, Nur Aida; Pelet, Serge; Kamm, Roger D.; So, Peter T. C.

2012-02-01

Global algorithms can improve the analysis of fluorescence energy transfer (FRET) measurement based on fluorescence lifetime microscopy. However, global analysis of FRET data is also susceptible to experimental artifacts. This work examines several common artifacts and suggests remedial experimental protocols. Specifically, we examined the accuracy of different methods for instrument response extraction and propose an adaptive method based on the mean lifetime of fluorescent proteins. We further examined the effects of image segmentation and a priori constraints on the accuracy of lifetime extraction. Methods to test the applicability of global analysis on cellular data are proposed and demonstrated. The accuracy of global fitting degrades with lower photon count. By systematically tracking the effect of the minimum photon count on lifetime and FRET prefactors when carrying out global analysis, we demonstrate a correction procedure to recover the correct FRET parameters, allowing us to obtain protein interaction information even in dim cellular regions with photon counts as low as 100 per decay curve.

Evaluation of an eddy resolving global model at the Bermuda Atlantic Time-series Study site

NASA Astrophysics Data System (ADS)

Hiron, L.; Goncalves Neto, A.; Bates, N. R.; Johnson, R. J.

2016-02-01

The Bermuda Atlantic Time-series Study (BATS) commenced monthly sampling in 1988 and thus provides an invaluable 27 years of ocean temperature and salinity profiles for inferring climate relevant processes. However, the passage of mesoscale eddies through this site complicates the local heat and salinity budgets due to inadequate spatial and temporal sampling of these eddy systems. Thus, application of high resolution operational numerical models potentially offers a framework for estimating the horizontal transport due to mesoscale processes. The goal of this research was to analyze the accuracy of the MERCATOR operational 1/12° global ocean model at the BATS site by comparing temperature, salinity and heat budgets for years 2008 - 2015. Overall agreement in the upper 540m for temperature and salinity is found to be very encouraging with significant (P< 0.01) correlations at all depths for both fields. The highest value of correlation coefficient for the temperature field is 0.98 at the surface which decreases to 0.66 at 150m and then reaches a minimum of 0.50 at 320 to 540m. Similarly, the highest correlation coefficient for salinity is found at the surface, with a value of 0.83 and then decreases to a minimum of 0.25 in the subtropical mode water though then increases to 0.5 at 540m. Mixing in the MERCATOR model is also very well captured with a mixed layer depth (MLD) correlation coefficient of 0.92 for the seven year period. Finally, the total heat budget (0-540m) from MERCATOR varies coherently with the BATS observations as shown by a high correlation coefficient of 0.84 (P < 0.01). According to these analyses, daily output from the MERCATOR model represents accurately the temperature, salinity, heat budget and MLD at the BATS site. We propose this model can be used in future research at the BATS site by providing information about mesoscale structure and importantly, advective fluxes at this site.

24 CFR 35.155 - Minimum requirements.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 24 Housing and Urban Development 1 2014-04-01 2014-04-01 false Minimum requirements. 35.155 Section 35.155 Housing and Urban Development Office of the Secretary, Department of Housing and Urban Development LEAD-BASED PAINT POISONING PREVENTION IN CERTAIN RESIDENTIAL STRUCTURES General Lead-Based Paint...

24 CFR 35.155 - Minimum requirements.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 24 Housing and Urban Development 1 2012-04-01 2012-04-01 false Minimum requirements. 35.155 Section 35.155 Housing and Urban Development Office of the Secretary, Department of Housing and Urban Development LEAD-BASED PAINT POISONING PREVENTION IN CERTAIN RESIDENTIAL STRUCTURES General Lead-Based Paint...

24 CFR 35.155 - Minimum requirements.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 24 Housing and Urban Development 1 2011-04-01 2011-04-01 false Minimum requirements. 35.155 Section 35.155 Housing and Urban Development Office of the Secretary, Department of Housing and Urban Development LEAD-BASED PAINT POISONING PREVENTION IN CERTAIN RESIDENTIAL STRUCTURES General Lead-Based Paint...

24 CFR 35.155 - Minimum requirements.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 24 Housing and Urban Development 1 2013-04-01 2013-04-01 false Minimum requirements. 35.155 Section 35.155 Housing and Urban Development Office of the Secretary, Department of Housing and Urban Development LEAD-BASED PAINT POISONING PREVENTION IN CERTAIN RESIDENTIAL STRUCTURES General Lead-Based Paint...

24 CFR 35.155 - Minimum requirements.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 24 Housing and Urban Development 1 2010-04-01 2010-04-01 false Minimum requirements. 35.155 Section 35.155 Housing and Urban Development Office of the Secretary, Department of Housing and Urban Development LEAD-BASED PAINT POISONING PREVENTION IN CERTAIN RESIDENTIAL STRUCTURES General Lead-Based Paint...

50 CFR 622.48 - Adjustment of management measures.

Code of Federal Regulations, 2010 CFR

2010-10-01

... biomass achieved by fishing at MSY (BMSY) (or proxy), maximum fishing mortality threshold (MFMT), minimum... biomass achieved by fishing at MSY (BMSY), minimum stock size threshold (MSST), and maximum fishing.... MSY, OY, and TAC. (f) South Atlantic snapper-grouper and wreckfish. Biomass levels, age-structured...

Rate-compatible protograph LDPC code families with linear minimum distance

NASA Technical Reports Server (NTRS)

Divsalar, Dariush (Inventor); Dolinar, Jr., Samuel J (Inventor); Jones, Christopher R. (Inventor)

2012-01-01

Digital communication coding methods are shown, which generate certain types of low-density parity-check (LDPC) codes built from protographs. A first method creates protographs having the linear minimum distance property and comprising at least one variable node with degree less than 3. A second method creates families of protographs of different rates, all having the linear minimum distance property, and structurally identical for all rates except for a rate-dependent designation of certain variable nodes as transmitted or non-transmitted. A third method creates families of protographs of different rates, all having the linear minimum distance property, and structurally identical for all rates except for a rate-dependent designation of the status of certain variable nodes as non-transmitted or set to zero. LDPC codes built from the protographs created by these methods can simultaneously have low error floors and low iterative decoding thresholds, and families of such codes of different rates can be decoded efficiently using a common decoding architecture.

"Untangling the centimetre-wavelength sky"

NASA Astrophysics Data System (ADS)

Leahy, J. Patrick

2015-08-01

The global SED of the Milky Way reaches a minimum at about 80 GHz. In the decade below this, three emission processes predominate: synchrotron, from cosmic ray leptons spiralling in the Galactic magnetic field; free-free, from ionized gas in nebulae and the diffuse warm ionized medium; and anomalous microwaves (AME), believed to be dipole emission from spinning very small dust grains. Each component provides unique diagnostics: synchroton traces the lepton energy spectrum near 20 GeV and reveals the local and global structure of the Galactic magnetic field, free-free probes ionized gas where the usual H-alpha tracer is obscured, and AME traces a new interstellar component, whose relation to the general dust population can now be explored. In total intensity, accurate separation of these components is a hard problem not yet completely solved, mainly due to the spatial variability of the AME spectrum, which in the Planck 2015 analysis dominates the SED between 20 and 60 GHz. New large-area surveys in the frequency decade below the satellite microwave will, in combination with Planck and WMAP, will provide a far more robust determination of each component.In contrast to the confused situation in total intensity, only synchrotron contributes significant polarization in our band, and WMAP and Planck give a clear view of the polarized synchrotron sky, for the first time effectively free of Faraday rotation and depolarization. New ground-based microwave polarization surveys such as GMIMS, S-PASS, C-BASS, and QUIJOTE, will add much higher sensitivity and also have the high frequency resolution needed to trace the line-of-sight component of the magnetic field via Faraday synthesis. The polarization along the Galactic plane constrains models of the global Galactic magnetic field. Away from the plane, polarization probes the tangling of the field in the Galactic halo and clarifies the structure of the Galactic loops and spurs, which impose a large-scale coherence on the synchrotron sky. These loops are the largest objects in the sky, but their nature and distance is still controversial, and will be clarified by on-going studies of the ISM structure within 1-2 kpc of the Sun.

Analyzing Crisis in Global Financial Indices

NASA Astrophysics Data System (ADS)

Kumar, Sunil; Deo, Nivedita

We apply the Random Matrix Theory and complex network techniques to 20 global financial indices and study the correlation and network properties before and during the financial crisis of 2008 respectively. We find that the largest eigenvalue deviate significantly from the upper bound which shows a strong correlation between financial indices. By using a sliding window of 25 days we find that largest eigenvalue represent the collective information about the correlation between global financial indices and its trend indicate the market conditions. It is confirmed that eigenvectors corresponding to second largest eigenvalue gives useful information about the sector formation in the global financial indices. We find that these clusters are formed on the basis of the geographical location. The correlation network is constructed using threshold method for different values of threshold θ in the range 0 to 0.9, at θ=0.2 the network is fully connected. At θ=0.6, the Americas, Europe and Asia/Pacific form different clusters before the crisis but during the crisis Americas and Europe are strongly linked. If we further increase the threshold to 0.9 we find that European countries France, Germany and UK consistently constitute the most tightly linked markets before and during the crisis. We find that the structure of Minimum Spanning Tree before the crisis is more star like whereas during the crisis it changes to be more chain like. Using the multifractal analysis, we find that Hurst exponents of financial indices increases during the period of crisis as compared to the period before the crisis. The empirical results verify the validity of measures, and this has led to a better understanding of complex financial markets.

Detection Thresholds of Falling Snow From Satellite-Borne Active and Passive Sensors

NASA Technical Reports Server (NTRS)

Skofronick-Jackson, Gail M.; Johnson, Benjamin T.; Munchak, S. Joseph

2013-01-01

There is an increased interest in detecting and estimating the amount of falling snow reaching the Earths surface in order to fully capture the global atmospheric water cycle. An initial step toward global spaceborne falling snow algorithms for current and future missions includes determining the thresholds of detection for various active and passive sensor channel configurations and falling snow events over land surfaces and lakes. In this paper, cloud resolving model simulations of lake effect and synoptic snow events were used to determine the minimum amount of snow (threshold) that could be detected by the following instruments: the W-band radar of CloudSat, Global Precipitation Measurement (GPM) Dual-Frequency Precipitation Radar (DPR)Ku- and Ka-bands, and the GPM Microwave Imager. Eleven different nonspherical snowflake shapes were used in the analysis. Notable results include the following: 1) The W-band radar has detection thresholds more than an order of magnitude lower than the future GPM radars; 2) the cloud structure macrophysics influences the thresholds of detection for passive channels (e.g., snow events with larger ice water paths and thicker clouds are easier to detect); 3) the snowflake microphysics (mainly shape and density)plays a large role in the detection threshold for active and passive instruments; 4) with reasonable assumptions, the passive 166-GHz channel has detection threshold values comparable to those of the GPM DPR Ku- and Ka-band radars with approximately 0.05 g *m(exp -3) detected at the surface, or an approximately 0.5-1.0-mm * h(exp -1) melted snow rate. This paper provides information on the light snowfall events missed by the sensors and not captured in global estimates.

Minimum structural requirements for cell membrane leakage-mediated anti-MRSA activity of macrocyclic bis(bibenzyl)s.

PubMed

Fujii, Kana; Morita, Daichi; Onoda, Kenji; Kuroda, Teruo; Miyachi, Hiroyuki

2016-05-01

Macrocyclic bis(bibenzyl)-type phenolic natural products, found exclusively in bryophytes, exhibit potent antibacterial activity towards methicillin-resistant Staphylococcus aureus (anti-MRSA activity). Here, in order to identify the minimum essential structure for cell membrane leakage-mediated anti-MRSA activity of these compounds, we synthesized acyclic fragment structures and evaluated their anti-MRSA activity. The activities of all of the acyclic fragments tested exhibited similar characteristics to those of the macrocycles, i.e., anti-MRSA bactericidal activity, an enhancing effect on influx and efflux of ethidium bromide (EtBr: fluorescent DNA-binder) in Staphylococcus aureus cells, and bactericidal activity towards a Staphylococcus aureus strain resistant to 2-phenoxyphenol (4). The latter result suggests that they have a different mechanism of action from 4, which is a FabI inhibitor previously proposed to be the minimum active fragment of riccardin-type macrocycles. Thus, cyclic structure is not a necessary condition for cell membrane leakage-mediated anti-MRSA activity of macrocyclic bis(bibenzyl)s. Copyright © 2016 Elsevier Ltd. All rights reserved.

Creating academic structures to promote nursing's role in global health policy.

PubMed

Gimbel, S; Kohler, P; Mitchell, P; Emami, A

2017-03-01

We highlight key components of emerging academic structures in global health nursing and explain how this investment can expand nursing's broader engagement in global health policy development. Engaging nursing in global health policy development is vital to ensure the scale-up of effective health programmes. Globally, nurses promote development of interprofessional healthcare teams who are responsible for translating sound global health policy and evidence-based programming into practice. However, the role of nurses within policy forums and on influential decision-making bodies within the global health space remains limited, which reinforces suboptimal global health policy implementation. Investment in globally engaged academic structures is an important way to expand participation of nursing in global health policy development. A review of the current knowledge and substantive findings related to academic structures promoting global health nursing was conducted, and included a directed search of institutional websites, related grey and peer-reviewed literature, and communication with top-tier schools of nursing in the United States, to identify specific developments in global health nursing academic structures. Effective academic structures promoting global health nursing include a framework of four critical components - Research, Education, Policy and Partnership. Academic structure type and core activities vary depending on institutional priorities. Increasingly, global health research, driven by individual nursing investigators, is expanding; however, in order to translate these advances into expanded involvement in global health policy development, academic structures within schools of nursing need to systematically expand educational opportunities, bolster research capacity and promote partnership with policymakers. © 2017 The Authors International Nursing Review published by John Wiley & Sons Ltd on behalf of International Council of Nurses.

Cyclo-biphenalenyl Biradicaloid Molecular Materials: Conformation, Tautomerization, Magnetism, and Thermochromism

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

Huang, Jingsong; Meunier, Vincent; Tian, Yong-Hui

2010-01-01

Phenalenyl and its derivatives have recently attracted a great deal of interest as a result of a two-electron multicenter (2e/mc) - bonding between two -stacked phenalenyl units. The 2e/mc bonded -dimers are close in energy to the -dimers of phenalenyl and therefore fickle properties may emerge from bond fluctuation, yielding smart -functional materials. Here, we examine the valence tautomerization of two cyclo-biphenalenyl biradicaloid molecular materials with chair and boat conformations by spin-restricted (R) and unrestricted (U) DFT using the M06 and B3LYP functionals. We found that the chair conformation involves a 2e/4c - bonded structure, whereas the boat conformation involvesmore » a 2e/12c - bonded structure on their potential energy surfaces. The global minimum for the chair conformation is the -bonded structure, whereas it is the - bonded structure for the boat conformation. The chair conformation exhibits a stepwise [3,3]-sigmatropic rearrangement, and calculations predict a negligible paramagnetic susceptibility near room temperature. In comparison, the paramagnetism of the boat conformation should be observable by SQUID and ESR. According to the energy differences of the respective - and -dimers of the two conformations and the UV-vis calculations, the color of the chair conformation is expected to become darker, whereas that of the boat conformation should become lighter with increasing temperature.« less

A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24(-) cluster.

PubMed

Popov, Ivan A; Piazza, Zachary A; Li, Wei-Li; Wang, Lai-Sheng; Boldyrev, Alexander I

2013-10-14

The structure and chemical bonding of the 24-atom boron cluster are investigated using photoelectron spectroscopy and ab initio calculations. The joint experimental and theoretical investigation shows that B24(-) possesses a quasi-planar structure containing fifteen outer and nine inner atoms with six of the inner atoms forming a filled pentagonal moiety. The central atom of the pentagonal moiety is puckered out of plane by 0.9 Å, reminiscent of the six-atom pentagonal caps of the well-known B12 icosahedral unit. The next closest isomer at the ROCCSD(T) level of theory has a tubular double-ring structure. Comparison of the simulated spectra with the experimental data shows that the global minimum quasi-planar B24(-) isomer is the major contributor to the observed photoelectron spectrum, while the tubular isomer has no contribution to the experiment. Chemical bonding analyses reveal that the periphery of the quasi-planar B24 constitutes 15 classical 2c-2e B-B σ-bonds, whereas delocalized σ- and π-bonds are found in the interior of the cluster with one unique 6c-2e π-bond responsible for bonding in the B-centered pentagon. The current work suggests that the 24-atom boron cluster continues to be quasi-2D, albeit the tendency to form filled pentagonal units, characteristic of 3D cage-like structures of bulk boron, is observed.

TV Energy Consumption Trends and Energy-Efficiency Improvement Options

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

Park, Won Young; Phadke, Amol; Shah, Nihar

2011-07-01

The SEAD initiative aims to transform the global market by increasing the penetration of highly efficient equipment and appliances. SEAD is a government initiative whose activities and projects engage the private sector to realize the large global energy savings potential from improved appliance and equipment efficiency. SEAD seeks to enable high-level global action by informing the Clean Energy Ministerial dialogue as one of the initiatives in the Global Energy Efficiency Challenge. In keeping with its goal of achieving global energy savings through efficiency, SEAD was approved as a task within the International Partnership for Energy Efficiency Cooperation (IPEEC) in Januarymore » 2010. SEAD partners work together in voluntary activities to: (1) ?raise the efficiency ceiling? by pulling super-efficient appliances and equipment into the market through cooperation on measures like incentives, procurement, awards, and research and development (R&D) investments; (2) ?raise the efficiency floor? by working together to bolster national or regional policies like minimum efficiency standards; and (3) ?strengthen the efficiency foundations? of programs by coordinating technical work to support these activities. Although not all SEAD partners may decide to participate in every SEAD activity, SEAD partners have agreed to engage actively in their particular areas of interest through commitment of financing, staff, consultant experts, and other resources. In addition, all SEAD partners are committed to share information, e.g., on implementation schedules for and the technical detail of minimum efficiency standards and other efficiency programs. Information collected and created through SEAD activities will be shared among all SEAD partners and, to the extent appropriate, with the global public.As of April 2011, the governments participating in SEAD are: Australia, Brazil, Canada, the European Commission, France, Germany, India, Japan, Korea, Mexico, Russia, South Africa, Sweden, the United Arab Emirates, the United Kingdom, and the United States. More information on SEAD is available from its website at http://www.superefficient.org/.« less

Expert agreed standards for the selection and development of cancer support group leaders: an online reactive Delphi study.

PubMed

Pomery, Amanda; Schofield, Penelope; Xhilaga, Miranda; Gough, Karla

2018-01-01

The aim of this study was to develop pragmatic, consensus-based minimum standards for the role of a cancer support group leader. Secondly, to produce a structured interview designed to assess the knowledge, skills and attributes of the individuals who seek to undertake the role. An expert panel of 73 academics, health professionals, cancer agency workers and cancer support group leaders were invited to participate in a reactive online Delphi study involving three online questionnaire rounds. Participants determined and ranked requisite knowledge, skills and attributes (KSA) for cancer support group leaders, differentiated ideal from required KSA to establish minimum standards, and agreed on a method of rating KSA to determine suitability and readiness. Forty-five experts (62%) participated in round 1, 36 (49%) in round 2 and 23 (31%) in round 3. In round 1, experts confirmed 59 KSA identified via a systemic review and identified a further 55 KSA. In round 2, using agreement ≥75%, 52 KSA emerged as minimum standards for support group leaders. In round 3, consensus was reached on almost every aspect of the content and structure of a structured interview. Panel member comments guided refinement of wording, re-ordering of questions and improvement of probing questions. Alongside a novel structured interview, the first consensus-based minimum standards have been developed for cancer support group leaders, incorporating expert consensus and pragmatic considerations. Pilot and field testing will be used to appraise aspects of clinical utility and establish a rational scoring model for the structured interview.

Microwave Spectrum of Hydrogen Bonded HEXAFLUOROISOPROPANOL•••WATER Complex

NASA Astrophysics Data System (ADS)

Shahi, Abhishek; Arunan, Elangannan

2014-06-01

Stabilizing α-helical structure of protein and dissolving a hard to dissolve polymer, polythene terphthalete, are some of the unique properties of the organic solvent Hexafluoroisopropanol (HFIP). After determining the complete microwave spectrum of HFIP monomer, we have recorded the spectrum of HFIP***H_2O complex. Ab initio calculations were used to optimize three different possible structures. The global minimum, structure 1, had HFIP as proton donor. Another promising structure, Structure 2, has been obtained from a molecular dynamic study. A total of 46 observed lines have been fitted well for obtaining the rotational and distortion constants within experimental uncertainty. The observed rotational constants are A = 1134.53898(77) MHz, B = 989.67594(44) MHz and C = 705.26602(20) MHz. Interestingly, the rotational constants of structure 1, structure 2 and experiments were very close. Experimentally observed distortion constants were close to structure 1. b-type transitions were stronger than c-type which is also consistent with the calculated dipole moment components of structure 1. Calculations predict a non-zero a-dipole moment but experimentally a-type transitions were absent. Microwave spectra of two of the deuterium isotopologues of this complex i.e. HFIP***D_2O (30 transitions) and HFIP***HOD (33 transitions) have been also observed. Search for other isotopologues are in progress. To characterize the nature of hydrogen bonding, Atoms in Molecules and Natural Bond Orbital theoretical analysis have been done. Experimental structure and these theoretical analyses indicate that the hydrogen bonding in HFIP***H_2O complex is stronger than that in water dimer. A. Shahi and E. Arunan, Talk number RK16, 68th International Symposium on Molecular Spectroscopy 2013, Ohio, USA. Yamaguchi, T.; Imura, S.; Kai, T.; Yoshida, K. Zeitschrift für Naturforsch. A 2013, 68a, 145.

13 CFR 107.830 - Minimum duration/term of financing.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 13 Business Credit and Assistance 1 2010-01-01 2010-01-01 false Minimum duration/term of financing. 107.830 Section 107.830 Business Credit and Assistance SMALL BUSINESS ADMINISTRATION SMALL BUSINESS INVESTMENT COMPANIES Financing of Small Businesses by Licensees Structuring Licensee's Financing of An...

13 CFR 107.835 - Exceptions to minimum duration/term of Financing.

Code of Federal Regulations, 2010 CFR

2010-01-01

.../term of Financing. 107.835 Section 107.835 Business Credit and Assistance SMALL BUSINESS ADMINISTRATION SMALL BUSINESS INVESTMENT COMPANIES Financing of Small Businesses by Licensees Structuring Licensee's Financing of An Eligible Small Business: Terms and Conditions of Financing § 107.835 Exceptions to minimum...

A Rational Approach to Determine Minimum Strength Thresholds in Novel Structural Materials

NASA Technical Reports Server (NTRS)

Schur, Willi W.; Bilen, Canan; Sterling, Jerry

2003-01-01

Design of safe and survivable structures requires the availability of guaranteed minimum strength thresholds for structural materials to enable a meaningful comparison of strength requirement and available strength. This paper develops a procedure for determining such a threshold with a desired degree of confidence, for structural materials with none or minimal industrial experience. The problem arose in attempting to use a new, highly weight-efficient structural load tendon material to achieve a lightweight super-pressure balloon. The developed procedure applies to lineal (one dimensional) structural elements. One important aspect of the formulation is that it extrapolates to expected probability distributions for long length specimen samples from some hypothesized probability distribution that has been obtained from a shorter length specimen sample. The use of the developed procedure is illustrated using both real and simulated data.

An analytical study of double bend achromat lattice.

PubMed

Fakhri, Ali Akbar; Kant, Pradeep; Singh, Gurnam; Ghodke, A D

2015-03-01

In a double bend achromat, Chasman-Green (CG) lattice represents the basic structure for low emittance synchrotron radiation sources. In the basic structure of CG lattice single focussing quadrupole (QF) magnet is used to form an achromat. In this paper, this CG lattice is discussed and an analytical relation is presented, showing the limitation of basic CG lattice to provide the theoretical minimum beam emittance in achromatic condition. To satisfy theoretical minimum beam emittance parameters, achromat having two, three, and four quadrupole structures is presented. In this structure, different arrangements of QF and defocusing quadruple (QD) are used. An analytical approach assuming quadrupoles as thin lenses has been followed for studying these structures. A study of Indus-2 lattice in which QF-QD-QF configuration in the achromat part has been adopted is also presented.

Structural optimization for joined-wing synthesis

NASA Technical Reports Server (NTRS)

Gallman, John W.; Kroo, Ilan M.

1992-01-01

The differences between fully stressed and minimum-weight joined-wing structures are identified, and these differences are quantified in terms of weight, stress, and direct operating cost. A numerical optimization method and a fully stressed design method are used to design joined-wing structures. Both methods determine the sizes of 204 structural members, satisfying 1020 stress constraints and five buckling constraints. Monotonic splines are shown to be a very effective way of linking spanwise distributions of material to a few design variables. Both linear and nonlinear analyses are employed to formulate the buckling constraints. With a constraint on buckling, the fully stressed design is shown to be very similar to the minimum-weight structure. It is suggested that a fully stressed design method based on nonlinear analysis is adequate for an aircraft optimization study.

Structural Damage Detection Using Changes in Natural Frequencies: Theory and Applications

NASA Astrophysics Data System (ADS)

He, K.; Zhu, W. D.

2011-07-01

A vibration-based method that uses changes in natural frequencies of a structure to detect damage has advantages over conventional nondestructive tests in detecting various types of damage, including loosening of bolted joints, using minimum measurement data. Two major challenges associated with applications of the vibration-based damage detection method to engineering structures are addressed: accurate modeling of structures and the development of a robust inverse algorithm to detect damage, which are defined as the forward and inverse problems, respectively. To resolve the forward problem, new physics-based finite element modeling techniques are developed for fillets in thin-walled beams and for bolted joints, so that complex structures can be accurately modeled with a reasonable model size. To resolve the inverse problem, a logistical function transformation is introduced to convert the constrained optimization problem to an unconstrained one, and a robust iterative algorithm using a trust-region method, called the Levenberg-Marquardt method, is developed to accurately detect the locations and extent of damage. The new methodology can ensure global convergence of the iterative algorithm in solving under-determined system equations and deal with damage detection problems with relatively large modeling error and measurement noise. The vibration-based damage detection method is applied to various structures including lightning masts, a space frame structure and one of its components, and a pipeline. The exact locations and extent of damage can be detected in the numerical simulation where there is no modeling error and measurement noise. The locations and extent of damage can be successfully detected in experimental damage detection.

Climate Change: A New Metric to Measure Changes in the Frequency of Extreme Temperatures using Record Data

NASA Technical Reports Server (NTRS)

Munasinghe, L.; Jun, T.; Rind, D. H.

2012-01-01

Consensus on global warming is the result of multiple and varying lines of evidence, and one key ramification is the increase in frequency of extreme climate events including record high temperatures. Here we develop a metric- called "record equivalent draws" (RED)-based on record high (low) temperature observations, and show that changes in RED approximate changes in the likelihood of extreme high (low) temperatures. Since we also show that this metric is independent of the specifics of the underlying temperature distributions, RED estimates can be aggregated across different climates to provide a genuinely global assessment of climate change. Using data on monthly average temperatures across the global landmass we find that the frequency of extreme high temperatures increased 10-fold between the first three decades of the last century (1900-1929) and the most recent decade (1999-2008). A more disaggregated analysis shows that the increase in frequency of extreme high temperatures is greater in the tropics than in higher latitudes, a pattern that is not indicated by changes in mean temperature. Our RED estimates also suggest concurrent increases in the frequency of both extreme high and extreme low temperatures during 2002-2008, a period when we observe a plateauing of global mean temperature. Using daily extreme temperature observations, we find that the frequency of extreme high temperatures is greater in the daily minimum temperature time-series compared to the daily maximum temperature time-series. There is no such observable difference in the frequency of extreme low temperatures between the daily minimum and daily maximum.

The Evolution of the Earth's Mantle Structure and Surface and Core-mantle Boundary Heat Flux since the Paleozoic

NASA Astrophysics Data System (ADS)

Zhang, N.; Zhong, S.

2010-12-01

The cause for and time evolution of the seismically observed African and Pacific slow anomalies (i.e., superplumes) are still unclear with two competing proposals. First, the African and Pacific superplumes have remained largely unchanged for at least the last 300 Ma and possibly much longer. Second, the African superplume is formed sometime after the formation of Pangea (i.e., at 330 Ma ago) and the mantle in the African hemisphere is predominated by cold downwelling structures before and during the assembly of Pangea, while the Pacific superplume has been stable for the Pangea supercontinent cycle (i.e., globally a degree-1 structure before the Pangea formation). Here, we construct a plate motion history back to 450 Ma and use it as time-dependent surface boundary conditions in 3-dimensional spherical models of thermochemical mantle convection to study the evolution of mantle structure as well as the surface and core-mantle boundary heat flux. Our results for the mantle structures suggest that while the mantle in the African hemisphere before the assembly of Pangea is predominated by the cold downwelling structure resulting from plate convergence between Gondwana and Laurussia, it is unlikely that the bulk of the African superplume structure can be formed before ~240 Ma (i.e., ~100 Ma after the assembly of Pangea). The evolution of mantle structure has implications for heat flux at the surface and core-mantle boundary (CMB). Our results show that while the plate motion controls the surface heat flux, the major cold downwellings control the core-mantle boundary heat flux. A notable feature in surface heat flux from our models is that the surface heat flux peaks at ~100 Ma ago but decreases for the last 100 Ma due to the breakup of Pangea and its subsequent plate evolution. The CMB heat flux in the equatorial regions shows two minima during period 320-250 Ma and period 120-84 Ma. The first minimum clearly results from the disappearance of a major cold downwelling above the CMB below the Pangea after the assembly of Pangea ends the subduction and convergence between Gondwana and Laurussia. The second minimum arises because the break-up of Pangea leads to subduction of much smaller and younger oceanic lithosphere in the equatorial regions of the CMB. Considering the recent suggestion that CMB heat flux in the equatorial regions controls the frequency of magnetic polarity reversals (Olson et al., 2010), our results have important implications for the Kaiman Reversal Superchron and Cretaceous Normal Superchron.

DAISY: a new software tool to test global identifiability of biological and physiological systems

PubMed Central

Bellu, Giuseppina; Saccomani, Maria Pia; Audoly, Stefania; D’Angiò, Leontina

2009-01-01

A priori global identifiability is a structural property of biological and physiological models. It is considered a prerequisite for well-posed estimation, since it concerns the possibility of recovering uniquely the unknown model parameters from measured input-output data, under ideal conditions (noise-free observations and error-free model structure). Of course, determining if the parameters can be uniquely recovered from observed data is essential before investing resources, time and effort in performing actual biomedical experiments. Many interesting biological models are nonlinear but identifiability analysis for nonlinear system turns out to be a difficult mathematical problem. Different methods have been proposed in the literature to test identifiability of nonlinear models but, to the best of our knowledge, so far no software tools have been proposed for automatically checking identifiability of nonlinear models. In this paper, we describe a software tool implementing a differential algebra algorithm to perform parameter identifiability analysis for (linear and) nonlinear dynamic models described by polynomial or rational equations. Our goal is to provide the biological investigator a completely automatized software, requiring minimum prior knowledge of mathematical modelling and no in-depth understanding of the mathematical tools. The DAISY (Differential Algebra for Identifiability of SYstems) software will potentially be useful in biological modelling studies, especially in physiology and clinical medicine, where research experiments are particularly expensive and/or difficult to perform. Practical examples of use of the software tool DAISY are presented. DAISY is available at the web site http://www.dei.unipd.it/~pia/. PMID:17707944

A global view of the extratropical tropopause transition layer from Atmospheric Chemistry Experiment Fourier Transform Spectrometer O3, H2O, and CO

NASA Astrophysics Data System (ADS)

Hegglin, M. I.; Boone, C. D.; Manney, G. L.; Walker, K. A.

2009-04-01

The global behavior of the extratropical tropopause transition layer (ExTL) is investigated using O3, H2O, and CO measurements from the Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) on Canada's SCISAT-1 satellite obtained between February 2004 and May 2007. The ExTL depth is derived using H2O-O3 and CO-O3 correlations. The ExTL top derived from H2O-O3 shows an increase from roughly 1-1.5 km above the thermal tropopause in the subtropics to 3-4 km (2.5-3.5 km) in the north (south) polar region, implying somewhat weaker troposphere-stratosphere-transport in the Southern Hemisphere. The ExTL bottom extends ˜1 km below the thermal tropopause, indicating a persistent stratospheric influence on the troposphere at all latitudes. The ExTL top derived from the CO-O3 correlation is lower, at 2 km or ˜345 K (1.5 km or ˜335 K) in the Northern (Southern) Hemisphere. Its annual mean coincides with the relative temperature maximum just above the thermal tropopause. The vertical CO gradient maximizes at the thermal tropopause, indicating a local minimum in mixing within the tropopause region. The seasonal changes in and the scales of the vertical H2O gradients show a similar pattern as the static stability structure of the tropopause inversion layer (TIL), which provides observational support for the hypothesis that H2O plays a radiative role in forcing and maintaining the structure of the TIL.

Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F2, Cl2, and Br2.

PubMed

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

2014-08-21

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

Truss topology optimization with simultaneous analysis and design

NASA Technical Reports Server (NTRS)

Sankaranarayanan, S.; Haftka, Raphael T.; Kapania, Rakesh K.

1992-01-01

Strategies for topology optimization of trusses for minimum weight subject to stress and displacement constraints by Simultaneous Analysis and Design (SAND) are considered. The ground structure approach is used. A penalty function formulation of SAND is compared with an augmented Lagrangian formulation. The efficiency of SAND in handling combinations of general constraints is tested. A strategy for obtaining an optimal topology by minimizing the compliance of the truss is compared with a direct weight minimization solution to satisfy stress and displacement constraints. It is shown that for some problems, starting from the ground structure and using SAND is better than starting from a minimum compliance topology design and optimizing only the cross sections for minimum weight under stress and displacement constraints. A member elimination strategy to save CPU time is discussed.

On the Minimum Induced Drag of Wings

NASA Technical Reports Server (NTRS)

Bowers, Albion H.

2015-01-01

Birds do not require the use of vertical tails. They do not appear to have any mechanism by which to control their yaw. As an example the albatross is notable in this regard. The authors believe this is possible because of a unique adaptation by which there exists a triple-optimal solution that provides the maximum aerodynamic efficiency, the minimum structural weight, and it provides for coordination of control in roll and yaw. Until now, this solution has eluded researchers, and remained unknown. Here it is shown that the correct specification of spanload provides for all three solutions at once, maximum aerodynamic efficiency, minimum structural weight, and coordinated control. The implications of this result has far reaching effects on the design of aircraft, as well as dramatic efficiency improvement.

Theoretical studies on leaky-SAW properties influenced by layers on anisotropic piezoelectric crystals.

PubMed

Wallner, P; Ruile, W; Weigel, R

2000-01-01

Theoretical studies on the behavior of leaky-SAW (LSAW) properties in layered structures were performed. For these calculations rotYX LiTaO (3) and rotYX LiNbO(3) LSAW crystal cuts were used, assuming different layer materials. For LSAWs both the velocity and the inherent loss due to bulk wave emission into the substrate are strongly influenced by distinct layer parameters. As a result, these layer properties like elastic constants or thickness have shown a strong influence on the crystal cut angle of minimum LSAW loss. Moreover, for soft and stiff layer materials, a different shift of the LSAW loss minimum can occur. Therefore, using double-layer structures, the shift of the LSAW loss minimum can be influenced by appropriate chosen layers and ratios.

75 FR 76573 - Swap Data Recordkeeping and Reporting Requirements

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-08

..., counterparties verify the primary or essential economic terms of their swap with each other in some fashion... Omissions in Previously Reported Data Appendix 1 to Part 45--Tables of Minimum Primary Economic Terms Data..., as a response to the global economic crisis, the G-20 met in Washington. In September 2009, G-20...

FOREIGN ASSISTANCE: Global Food for Education Initiative Faces Challenges for Successful Implementation

DTIC Science & Technology

2002-02-01

guidelines also indicate that a minimum of 10 percent of calories should be obtained from consumption of edible fats. In addition, the guidelines for...such as cooking pots, buckets, water storage tanks, $41,600 drinking cups, and cutlery for schools to complement the few items provided by local

Principles of minimum cost refining for optimum linerboard strength

Treesearch

Thomas J. Urbanik; Jong Myoung Won

2006-01-01

The mechanical properties of paper at a single basis weight and a single targeted refining freeness level have traditionally been used to compare papers. Understanding the economics of corrugated fiberboard requires a more global characterization of the variation of mechanical properties and refining energy consumption with freeness. The cost of refining energy to...

Trends and variability of daily temperature extremes during 1960-2012 in the Yangtze River Basin, China

USDA-ARS?s Scientific Manuscript database

The variability of temperature extremes has been the focus of attention during the past few decades, and may exert a great influence on the global hydrologic cycle and energy balance through thermal forcing. Based on daily minimum and maximum temperature observed by the China Meteorological Administ...

International WIL Placements: Their Influence on Student Professional Development, Personal Growth and Cultural Competence

ERIC Educational Resources Information Center

Gribble, Nigel; Dender, Alma; Lawrence, Emma; Manning, Kirrily; Falkmer, Torbjorn

2014-01-01

In the increasingly global world, skills in cultural competence now form part of the minimum standards of practice required for allied health professionals. During an international work-integrated learning (WIL) placement, allied health students' cultural competence is expected to be enhanced. The present study scrutinized reflective journals of…

Labor Market Outcomes and the Transition to Adulthood

ERIC Educational Resources Information Center

Danziger, Sheldon; Ratner, David

2010-01-01

According to Sheldon Danziger and David Ratner, changes in the labor market over the past thirty-five years, such as labor-saving technological changes, increased globalization, declining unionization, and the failure of the minimum wage to keep up with inflation, have made it more difficult for young adults to attain the economic stability and…

Assessment of Competence in EVAR Procedures: A Novel Rating Scale Developed by the Delphi Technique.

PubMed

Strøm, M; Lönn, L; Bech, B; Schroeder, T V; Konge, L

2017-07-01

To develop a procedure specific global rating scale for assessment of operator competence in endovascular aortic repair (EVAR). A Delphi approach was used to achieve expert consensus. A panel of 32 international experts (median 300 EVAR procedures, range 200-3000) from vascular surgery (n = 21) and radiology (n = 11) was established. The first Delphi round was based on a review of endovascular skills assessment papers, stent graft instructions for use, and structured interviews. It led to a primary pool of 83 items that were formulated as global rating scale items with tentative anchors. Iterative Delphi rounds were executed. The panellists rated the importance of each item on a 5 point Likert scale. Consensus was defined as 80% of the panel rating an item 4 or 5 in the primary round and 90% in subsequent rounds. Consensus on the final assessment tool was defined as Cronbach's alpha > .8 after a minimum of three rounds. Thirty-two of 35 invited experts participated. Three rounds of surveys were completed with a completion rate of 100% in the first two rounds and 91% in round three. The 83 primary assessment items were supplemented with five items suggested by the panel and reduced to seven pivotal assessment items that reached consensus, Cronbach's alpha = 0.82. The seven item rating scale covers key elements of competence in EVAR stent placement and deployment. Each item has well defined grades with explicit anchors at unacceptable, acceptable, and superior performance on a 5 point Likert scale. The Delphi methodology allowed for international consensus on a new procedure specific global rating scale for assessment of competence in EVAR. The resulting scale, EndoVascular Aortic Repair Assessment of Technical Expertise (EVARATE), represents key elements in the procedure. EVARATE constitutes an assessment tool for providing structured feedback to endovascular operators in training. Copyright © 2017 European Society for Vascular Surgery. Published by Elsevier Ltd. All rights reserved.

Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge21-Ge29

NASA Astrophysics Data System (ADS)

Yoo, S.; Zeng, X. C.

2006-05-01

We performed a constrained search for the geometries of low-lying neutral germanium clusters GeN in the size range of 21⩽N⩽29. The basin-hopping global optimization method is employed for the search. The potential-energy surface is computed based on the plane-wave pseudopotential density functional theory. A new series of low-lying clusters is found on the basis of several generic structural motifs identified previously for silicon clusters [S. Yoo and X. C. Zeng, J. Chem. Phys. 124, 054304 (2006)] as well as for smaller-sized germanium clusters [S. Bulusu et al., J. Chem. Phys. 122, 164305 (2005)]. Among the generic motifs examined, we found that two motifs stand out in producing most low-lying clusters, namely, the six/nine motif, a puckered-hexagonal-ring Ge6 unit attached to a tricapped trigonal prism Ge9, and the six/ten motif, a puckered-hexagonal-ring Ge6 unit attached to a bicapped antiprism Ge10. The low-lying clusters obtained are all prolate in shape and their energies are appreciably lower than the near-spherical low-energy clusters. This result is consistent with the ion-mobility measurement in that medium-sized germanium clusters detected are all prolate in shape until the size N ˜65.

Spectral Topography Generation for Arbitrary Grids

NASA Astrophysics Data System (ADS)

Oh, T. J.

2015-12-01

A new topography generation tool utilizing spectral transformation technique for both structured and unstructured grids is presented. For the source global digital elevation data, the NASA Shuttle Radar Topography Mission (SRTM) 15 arc-second dataset (gap-filling by Jonathan de Ferranti) is used and for land/water mask source, the NASA Moderate Resolution Imaging Spectroradiometer (MODIS) 30 arc-second land water mask dataset v5 is used. The original source data is coarsened to a intermediate global 2 minute lat-lon mesh. Then, spectral transformation to the wave space and inverse transformation with wavenumber truncation is performed for isotropic topography smoothness control. Target grid topography mapping is done by bivariate cubic spline interpolation from the truncated 2 minute lat-lon topography. Gibbs phenomenon in the water region can be removed by overwriting ocean masked target coordinate grids with interpolated values from the intermediate 2 minute grid. Finally, a weak smoothing operator is applied on the target grid to minimize the land/water surface height discontinuity that might have been introduced by the Gibbs oscillation removal procedure. Overall, the new topography generation approach provides spectrally-derived, smooth topography with isotropic resolution and minimum damping, enabling realistic topography forcing in the numerical model. Topography is generated for the cubed-sphere grid and tested on the KIAPS Integrated Model (KIM).

Shape transition with temperature of the pear-shaped nuclei in covariant density functional theory

DOE PAGES

Zhang, Wei; Niu, Yi-Fei

2017-11-10

The shape evolutions of the pear-shaped nucleimore » $$^{224}$$Ra and even-even $$^{144-154}$$Ba with temperature are investigated by the finite-temperature relativistic mean field theory with the treatment of pairing correlations by the BCS approach. We study the free energy surfaces as well as the bulk properties including deformations, pairing gaps, excitation energy, and specific heat for the global minimum. For $$^{224}$$Ra, three discontinuities found in the specific heat curve indicate the pairing transition at temperature 0.4 MeV, and two shape transitions at temperatures 0.9 and 1.0 MeV, namely one from quadrupole-octupole deformed to quadrupole deformed, and the other from quadrupole deformed to spherical. Furthermore, the gaps at $N$=136 and $Z$=88 are responsible for stabilizing the octupole-deformed global minimum at low temperatures. Similar pairing transition at $$T\\sim$$0.5 MeV and shape transitions at $T$=0.5-2.2 MeV are found for even-even $$^{144-154}$$Ba. Finally, the transition temperatures are roughly proportional to the corresponding deformations at the ground states.« less

Fast adaptive diamond search algorithm for block-matching motion estimation using spatial correlation

NASA Astrophysics Data System (ADS)

Park, Sang-Gon; Jeong, Dong-Seok

2000-12-01

In this paper, we propose a fast adaptive diamond search algorithm (FADS) for block matching motion estimation. Many fast motion estimation algorithms reduce the computational complexity by the UESA (Unimodal Error Surface Assumption) where the matching error monotonically increases as the search moves away from the global minimum point. Recently, many fast BMAs (Block Matching Algorithms) make use of the fact that global minimum points in real world video sequences are centered at the position of zero motion. But these BMAs, especially in large motion, are easily trapped into the local minima and result in poor matching accuracy. So, we propose a new motion estimation algorithm using the spatial correlation among the neighboring blocks. We move the search origin according to the motion vectors of the spatially neighboring blocks and their MAEs (Mean Absolute Errors). The computer simulation shows that the proposed algorithm has almost the same computational complexity with DS (Diamond Search), but enhances PSNR. Moreover, the proposed algorithm gives almost the same PSNR as that of FS (Full Search), even for the large motion with half the computational load.

Potential Seasonal Terrestrial Water Storage Monitoring from GPS Vertical Displacements: A Case Study in the Lower Three-Rivers Headwater Region, China

PubMed Central

Zhang, Bao; Yao, Yibin; Fok, Hok Sum; Hu, Yufeng; Chen, Qiang

2016-01-01

This study uses the observed vertical displacements of Global Positioning System (GPS) time series obtained from the Crustal Movement Observation Network of China (CMONOC) with careful pre- and post-processing to estimate the seasonal crustal deformation in response to the hydrological loading in lower three-rivers headwater region of southwest China, followed by inferring the annual EWH changes through geodetic inversion methods. The Helmert Variance Component Estimation (HVCE) and the Minimum Mean Square Error (MMSE) criterion were successfully employed. The GPS inferred EWH changes agree well qualitatively with the Gravity Recovery and Climate Experiment (GRACE)-inferred and the Global Land Data Assimilation System (GLDAS)-inferred EWH changes, with a discrepancy of 3.2–3.9 cm and 4.8–5.2 cm, respectively. In the research areas, the EWH changes in the Lancang basin is larger than in the other regions, with a maximum of 21.8–24.7 cm and a minimum of 3.1–6.9 cm. PMID:27657064

A path following algorithm for the graph matching problem.

PubMed

Zaslavskiy, Mikhail; Bach, Francis; Vert, Jean-Philippe

2009-12-01

We propose a convex-concave programming approach for the labeled weighted graph matching problem. The convex-concave programming formulation is obtained by rewriting the weighted graph matching problem as a least-square problem on the set of permutation matrices and relaxing it to two different optimization problems: a quadratic convex and a quadratic concave optimization problem on the set of doubly stochastic matrices. The concave relaxation has the same global minimum as the initial graph matching problem, but the search for its global minimum is also a hard combinatorial problem. We, therefore, construct an approximation of the concave problem solution by following a solution path of a convex-concave problem obtained by linear interpolation of the convex and concave formulations, starting from the convex relaxation. This method allows to easily integrate the information on graph label similarities into the optimization problem, and therefore, perform labeled weighted graph matching. The algorithm is compared with some of the best performing graph matching methods on four data sets: simulated graphs, QAPLib, retina vessel images, and handwritten Chinese characters. In all cases, the results are competitive with the state of the art.

[Application of an Adaptive Inertia Weight Particle Swarm Algorithm in the Magnetic Resonance Bias Field Correction].

PubMed

Wang, Chang; Qin, Xin; Liu, Yan; Zhang, Wenchao

2016-06-01

An adaptive inertia weight particle swarm algorithm is proposed in this study to solve the local optimal problem with the method of traditional particle swarm optimization in the process of estimating magnetic resonance(MR)image bias field.An indicator measuring the degree of premature convergence was designed for the defect of traditional particle swarm optimization algorithm.The inertia weight was adjusted adaptively based on this indicator to ensure particle swarm to be optimized globally and to avoid it from falling into local optimum.The Legendre polynomial was used to fit bias field,the polynomial parameters were optimized globally,and finally the bias field was estimated and corrected.Compared to those with the improved entropy minimum algorithm,the entropy of corrected image was smaller and the estimated bias field was more accurate in this study.Then the corrected image was segmented and the segmentation accuracy obtained in this research was 10% higher than that with improved entropy minimum algorithm.This algorithm can be applied to the correction of MR image bias field.

Global Model of Time-Modulated Electronegative Discharges for Neutral Radical and Electron Temperature Control

NASA Astrophysics Data System (ADS)

Kim, Sungjin; Lieberman, M. A.; Lichtenberg, A. J.

2003-10-01

Control and reduction of neutral radical flux/ion flux ratio and electron temperature Te is required for next generation etching in the microelectronics industry. We investigate time-modulated power for these purposes using a volume-averaged (global) oxygen discharge model, We consider pressures of 10-50 mTorr and plasma densities of 10^10-10^11 cm-3. In this regime, the discharge is found to be weakly electronegative. The modulation period and the duty ratio (on-time/period) are varied to determine the optimum conditions for reduction of FR= O-atom flux/ion flux and T_e. Two chambers with different height/diameter ratios (<< 1, and unity) are examined to determine the influence of the surface-area/volume ratio. At a fixed duty ratio, both FR and Te are found to have minimum values as the pulse period is varied, with the minimum value decreasing as the duty ratio decreases. Significant reductions in FR and Te are found. Support provided by Lam Research, NSF Grant ECS-0139956, California industries, and UC-SMART Contract SM99-10051.

Balancing building and maintenance costs in growing transport networks

NASA Astrophysics Data System (ADS)

Bottinelli, Arianna; Louf, Rémi; Gherardi, Marco

2017-09-01

The costs associated to the length of links impose unavoidable constraints to the growth of natural and artificial transport networks. When future network developments cannot be predicted, the costs of building and maintaining connections cannot be minimized simultaneously, requiring competing optimization mechanisms. Here, we study a one-parameter nonequilibrium model driven by an optimization functional, defined as the convex combination of building cost and maintenance cost. By varying the coefficient of the combination, the model interpolates between global and local length minimization, i.e., between minimum spanning trees and a local version known as dynamical minimum spanning trees. We show that cost balance within this ensemble of dynamical networks is a sufficient ingredient for the emergence of tradeoffs between the network's total length and transport efficiency, and of optimal strategies of construction. At the transition between two qualitatively different regimes, the dynamics builds up power-law distributed waiting times between global rearrangements, indicating a point of nonoptimality. Finally, we use our model as a framework to analyze empirical ant trail networks, showing its relevance as a null model for cost-constrained network formation.

Heat transfer assembly for a fluorescent lamp and fixture

DOEpatents

Siminovitch, M.J.; Rubenstein, F.M.; Whitman, R.E.

1992-12-29

In a lighting fixture including a lamp and a housing, a heat transfer structure is disclosed for reducing the minimum lamp wall temperature of a fluorescent light bulb. The heat transfer structure, constructed of thermally conductive material, extends from inside the housing to outside the housing, transferring heat energy generated from a fluorescent light bulb to outside the housing where the heat energy is dissipated to the ambient air outside the housing. Also disclosed is a method for reducing minimum lamp wall temperatures. Further disclosed is an improved lighting fixture including a lamp, a housing and the aforementioned heat transfer structure. 11 figs.

Programs for analysis and resizing of complex structures. [computerized minimum weight design

NASA Technical Reports Server (NTRS)

Haftka, R. T.; Prasad, B.

1978-01-01

The paper describes the PARS (Programs for Analysis and Resizing of Structures) system. PARS is a user oriented system of programs for the minimum weight design of structures modeled by finite elements and subject to stress, displacement, flutter and thermal constraints. The system is built around SPAR - an efficient and modular general purpose finite element program, and consists of a series of processors that communicate through the use of a data base. An efficient optimizer based on the Sequence of Unconstrained Minimization Technique (SUMT) with an extended interior penalty function and Newton's method is used. Several problems are presented for demonstration of the system capabilities.

Optimal active vibration absorber: Design and experimental results

NASA Technical Reports Server (NTRS)

Lee-Glauser, Gina; Juang, Jer-Nan; Sulla, Jeffrey L.

1992-01-01

An optimal active vibration absorber can provide guaranteed closed-loop stability and control for large flexible space structures with collocated sensors/actuators. The active vibration absorber is a second-order dynamic system which is designed to suppress any unwanted structural vibration. This can be designed with minimum knowledge of the controlled system. Two methods for optimizing the active vibration absorber parameters are illustrated: minimum resonant amplitude and frequency matched active controllers. The Controls-Structures Interaction Phase-1 Evolutionary Model at NASA LaRC is used to demonstrate the effectiveness of the active vibration absorber for vibration suppression. Performance is compared numerically and experimentally using acceleration feedback.

Theoretical study of mixed MLaX(4) (M = Na, K, Cs; X = F, Cl, Br, I) rare earth/alkali metal halide complexes.

PubMed

Groen, Cornelis Petrus; Oskam, Ad; Kovács, Attila

2003-02-10

The structure, bonding, and vibrational properties of the mixed MLaX(4) (M = Na, K, Cs; X = F, Cl, Br, I) rare earth/alkali metal halide complexes have been studied using the MP2 method in conjunction with polarized triple-zeta valence basis sets and quasi-relativistic effective core potentials for the heavy atoms. From the three characteristic structures, possessing 1- (C(3)(v)), 2- (C(2)(v)), or 3-fold coordination (C(3)(v)) between the alkali metal and the bridging halide atoms, the bi- and tridentate forms are stable isomers with close dissociation energies. In general, for the complexes existing of lighter alkali metals and halogens, the bidentate structure corresponds to the global minimum of the potential energy surface, while the heavier analogues favor the tridentate structure. At experimentally relevant temperatures (T > 800 K), however, the isomerization entropy leads to a domination of the bidentate structures over the tridentate forms for all complexes. An important effect of the size of the alkali metal is manifested in the larger stabilities of the K and Cs complexes. The natural atomic charges are in agreement with strong electrostatic interactions in the title complexes. The marginal covalent contributions show a slight increasing trend in the heavier analogues. The calculated vibrational data indicate that infrared spectroscopy may be an effective tool for experimental investigation and characterization of MLaX(4) molecules.

Minimum-noise production of translation factor eIF4G maps to a mechanistically determined optimal rate control window for protein synthesis

PubMed Central

Meng, Xiang; Firczuk, Helena; Pietroni, Paola; Westbrook, Richard; Dacheux, Estelle; Mendes, Pedro; McCarthy, John E.G.

2017-01-01

Gene expression noise influences organism evolution and fitness. The mechanisms determining the relationship between stochasticity and the functional role of translation machinery components are critical to viability. eIF4G is an essential translation factor that exerts strong control over protein synthesis. We observe an asymmetric, approximately bell-shaped, relationship between the average intracellular abundance of eIF4G and rates of cell population growth and global mRNA translation, with peak rates occurring at normal physiological abundance. This relationship fits a computational model in which eIF4G is at the core of a multi-component–complex assembly pathway. This model also correctly predicts a plateau-like response of translation to super-physiological increases in abundance of the other cap-complex factors, eIF4E and eIF4A. Engineered changes in eIF4G abundance amplify noise, demonstrating that minimum stochasticity coincides with physiological abundance of this factor. Noise is not increased when eIF4E is overproduced. Plasmid-mediated synthesis of eIF4G imposes increased global gene expression stochasticity and reduced viability because the intrinsic noise for this factor influences total cellular gene noise. The naturally evolved eIF4G gene expression noise minimum maps within the optimal activity zone dictated by eIF4G's mechanistic role. Rate control and noise are therefore interdependent and have co-evolved to share an optimal physiological abundance point. PMID:27928055

14 CFR 91.119 - Minimum safe altitudes: General.

Code of Federal Regulations, 2014 CFR

2014-01-01

... than 500 feet to any person, vessel, vehicle, or structure. (d) Helicopters, powered parachutes, and... surface— (1) A helicopter may be operated at less than the minimums prescribed in paragraph (b) or (c) of this section, provided each person operating the helicopter complies with any routes or altitudes...

14 CFR 91.119 - Minimum safe altitudes: General.

Code of Federal Regulations, 2013 CFR

2013-01-01

... than 500 feet to any person, vessel, vehicle, or structure. (d) Helicopters, powered parachutes, and... surface— (1) A helicopter may be operated at less than the minimums prescribed in paragraph (b) or (c) of this section, provided each person operating the helicopter complies with any routes or altitudes...

14 CFR 91.119 - Minimum safe altitudes: General.

Code of Federal Regulations, 2012 CFR

2012-01-01

... than 500 feet to any person, vessel, vehicle, or structure. (d) Helicopters, powered parachutes, and... surface— (1) A helicopter may be operated at less than the minimums prescribed in paragraph (b) or (c) of this section, provided each person operating the helicopter complies with any routes or altitudes...

40 CFR 146.62 - Minimum criteria for siting.

Code of Federal Regulations, 2014 CFR

2014-07-01

... structural and stratigraphic geology, the hydrogeology, and the seismicity of the region; (2) An analysis of the local geology and hydrogeology of the well site, including, at a minimum, detailed information...) A determination that the geology of the area can be described confidently and that limits of waste...

40 CFR 146.62 - Minimum criteria for siting.

Code of Federal Regulations, 2012 CFR

2012-07-01

... structural and stratigraphic geology, the hydrogeology, and the seismicity of the region; (2) An analysis of the local geology and hydrogeology of the well site, including, at a minimum, detailed information...) A determination that the geology of the area can be described confidently and that limits of waste...

40 CFR 146.62 - Minimum criteria for siting.

Code of Federal Regulations, 2013 CFR

2013-07-01

... structural and stratigraphic geology, the hydrogeology, and the seismicity of the region; (2) An analysis of the local geology and hydrogeology of the well site, including, at a minimum, detailed information...) A determination that the geology of the area can be described confidently and that limits of waste...

Impact of Rate Design Alternatives on Residential Solar Customer Bills: Increased Fixed Charges, Minimum Bills and Demand-Based Rates

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

McLaren, Joyce; Davidson, Carolyn; Miller, John

Utilities are proposing changes to residential rate structures to address concerns about lost revenue due to increased adoption of distributed solar generation. An investigation of the impacts of increased fixed charges, minimum bills and residential demand charges on PV and non-PV customer bills suggests that minimum bills more accurately capture utilities' revenue requirement than fixed charges, while not acting as a disincentive to efficiency or negatively impacting low-income customers.

Mars Observer trajectory and orbit design

NASA Technical Reports Server (NTRS)

Beerer, Joseph G.; Roncoli, Ralph B.

1991-01-01

The Mars Observer launch, interplanetary, Mars orbit insertion, and mapping orbit designs are described. The design objective is to enable a near-maximum spacecraft mass to be placed in orbit about Mars. This is accomplished by keeping spacecraft propellant requirements to a minimum, selecting a minimum acceptable launch period, equalizing the spacecraft velocity change requirement at the beginning and end of the launch period, and constraining the orbit insertion maneuvers to be coplanar. The mapping orbit design objective is to provide the opportunity for global observation of the planet by the science instruments while facilitating the spacecraft design. This is realized with a sun-synchronous near-polar orbit whose ground-track pattern covers the planet at progressively finer resolution.

Global constitutionalism, applied to global health governance: uncovering legitimacy deficits and suggesting remedies.

PubMed

Ooms, Gorik; Hammonds, Rachel

2016-12-03

Global constitutionalism is a way of looking at the world, at global rules and how they are made, as if there was a global constitution, empowering global institutions to act as a global government, setting rules which bind all states and people. This essay employs global constitutionalism to examine how and why global health governance, as currently structured, has struggled to advance the right to health, a fundamental human rights obligation enshrined in the International Covenant on Economic, Social and Cultural Rights. It first examines the core structure of the global health governance architecture, and its evolution since the Second World War. Second, it identifies the main constitutionalist principles that are relevant for a global constitutionalism assessment of the core structure of the global health governance architecture. Finally, it applies these constitutionalist principles to assess the core structure of the global health governance architecture. Leading global health institutions are structurally skewed to preserve high incomes countries' disproportionate influence on transnational rule-making authority, and tend to prioritise infectious disease control over the comprehensive realisation of the right to health. A Framework Convention on Global Health could create a classic division of powers in global health governance, with WHO as the law-making power in global health governance, a global fund for health as the executive power, and the International Court of Justice as the judiciary power.

GloVis

USGS Publications Warehouse

Houska, Treva R.; Johnson, A.P.

2012-01-01

The Global Visualization Viewer (GloVis) trifold provides basic information for online access to a subset of satellite and aerial photography collections from the U.S. Geological Survey Earth Resources Observation and Science (EROS) Center archive. The GloVis (http://glovis.usgs.gov/) browser-based utility allows users to search and download National Aerial Photography Program (NAPP), National High Altitude Photography (NHAP), Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER), Earth Observing-1 (EO-1), Global Land Survey, Moderate Resolution Imaging Spectroradiometer (MODIS), and TerraLook data. Minimum computer system requirements and customer service contact information also are included in the brochure.

Possible future changes in South East Australian frost frequency: an inter-comparison of statistical downscaling approaches

NASA Astrophysics Data System (ADS)

Crimp, Steven; Jin, Huidong; Kokic, Philip; Bakar, Shuvo; Nicholls, Neville

2018-04-01

Anthropogenic climate change has already been shown to effect the frequency, intensity, spatial extent, duration and seasonality of extreme climate events. Understanding these changes is an important step in determining exposure, vulnerability and focus for adaptation. In an attempt to support adaptation decision-making we have examined statistical modelling techniques to improve the representation of global climate model (GCM) derived projections of minimum temperature extremes (frosts) in Australia. We examine the spatial changes in minimum temperature extreme metrics (e.g. monthly and seasonal frost frequency etc.), for a region exhibiting the strongest station trends in Australia, and compare these changes with minimum temperature extreme metrics derived from 10 GCMs, from the Coupled Model Inter-comparison Project Phase 5 (CMIP 5) datasets, and via statistical downscaling. We compare the observed trends with those derived from the "raw" GCM minimum temperature data as well as examine whether quantile matching (QM) or spatio-temporal (spTimerQM) modelling with Quantile Matching can be used to improve the correlation between observed and simulated extreme minimum temperatures. We demonstrate, that the spTimerQM modelling approach provides correlations with observed daily minimum temperatures for the period August to November of 0.22. This represents an almost fourfold improvement over either the "raw" GCM or QM results. The spTimerQM modelling approach also improves correlations with observed monthly frost frequency statistics to 0.84 as opposed to 0.37 and 0.81 for the "raw" GCM and QM results respectively. We apply the spatio-temporal model to examine future extreme minimum temperature projections for the period 2016 to 2048. The spTimerQM modelling results suggest the persistence of current levels of frost risk out to 2030, with the evidence of continuing decadal variation.

Possible metastable rhombohedral states of the bcc transition metals

NASA Astrophysics Data System (ADS)

Mehl, Michael; Finkenstadt, Daniel

2007-03-01

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

Solar cycle evolution of solar wind speed structure between 1973 and 1985 observed with the interplanetary scintillation method

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

Kojima, M.; Kakinuma, T.

1987-07-01

The solar cycle evolution of solar wind speed structure was studied for the years from 1973 to 1985 on a basis of interplanetary scintillation observations using a new method for mapping solar wind speed to the source surface. The major minimum-speed regions are distributed along a neutral line through the whole period of a solar cycle: when solar activity is low, they are distributed on the wavy neutral line along the solar equator; in the active phase they also tend to be distributed along the neutral line, which has a large latitudinal amplitude. The minimum-speed regions tend to be distributedmore » not only along the neutral line but also at low magnetic intensity regions and/or coronal bright regions which do not correspond to the neutral line. As the polar high-speed regions extend equatorward around the minimum phase, the latitudinal gradient of speed increases at the boundaries of the low-speed region, and the width of the low-speed region decreases. One or two years before the minimum of solar activity, two localized minimum-speed regions appear on the neutral line, and their locations are longitudinally separated by 180. copyright American Geophysical Union 1987« less

Dynamics of market correlations: Taxonomy and portfolio analysis

NASA Astrophysics Data System (ADS)

Onnela, J.-P.; Chakraborti, A.; Kaski, K.; Kertész, J.; Kanto, A.

2003-11-01

The time dependence of the recently introduced minimum spanning tree description of correlations between stocks, called the “asset tree” has been studied in order to reflect the financial market taxonomy. The nodes of the tree are identified with stocks and the distance between them is a unique function of the corresponding element of the correlation matrix. By using the concept of a central vertex, chosen as the most strongly connected node of the tree, an important characteristic is defined by the mean occupation layer. During crashes, due to the strong global correlation in the market, the tree shrinks topologically, and this is shown by a low value of the mean occupation layer. The tree seems to have a scale-free structure where the scaling exponent of the degree distribution is different for “business as usual” and “crash” periods. The basic structure of the tree topology is very robust with respect to time. We also point out that the diversification aspect of portfolio optimization results in the fact that the assets of the classic Markowitz portfolio are always located on the outer leaves of the tree. Technical aspects such as the window size dependence of the investigated quantities are also discussed.

Theoretical studies of structure and selectivity of 5-methyl-4-(2-thiazolylazo) resorcinol as a sensor for metal ions: DFT calculation

NASA Astrophysics Data System (ADS)

Thaomola, Sukhontip; Sompech, Supachai

2018-05-01

The global minimum optimized structures of the free sensor 5-methyl-4-(2-thiazolylazo) resorcinol (5-Me-TAR) and 5-Me-TAR-Cu2+ complexes in the gas phase have been investigated by using Density Functional Theory (DFT) with the def2-TZVP basis set. To compare the selectivity of 5-Me-TAR for metal ions, the binding energy of 5-Me-TAR with various metal ions (Na+, K+, Mg2+, Ca2+, Ba2+, Mn2+, Co2+, Ni2+, Cu2+, Zn2+, Pd2+, Cd2+ and Hg2+) were calculated at the same level as the theory. Binding energy values of most transition metal ions are lower than alkaline earth metal ions and alkali metal ions, respectively. The 5-Me-TAR sensor shows the highest selectivity with the Cu2+ ion. Moreover, Dependent Density Functional Theory (TDDFT) results confirm that the 5-Me-TAR-Cu2+ complex is stabilized by the sensor to metal charge transfer process. The computational studies suggested that the 5-Me-TAR is suitable for Cu2+ ion detection sensor development.

Random local temporal structure of category fluency responses.

PubMed

Meyer, David J; Messer, Jason; Singh, Tanya; Thomas, Peter J; Woyczynski, Wojbor A; Kaye, Jeffrey; Lerner, Alan J

2012-04-01

The Category Fluency Test (CFT) provides a sensitive measurement of cognitive capabilities in humans related to retrieval from semantic memory. In particular, it is widely used to assess progress of cognitive impairment in patients with dementia. Previous research shows that, in the first approximation, the intensity of tested individuals' responses within a standard 60-s test period decays exponentially with time, with faster decay rates for more cognitively impaired patients. Such decay rate can then be viewed as a global (macro) diagnostic parameter of each test. In the present paper we focus on the statistical properties of the properly de-trended time intervals between consecutive responses (inter-call times) in the Category Fluency Test. In a sense, those properties reflect the local (micro) structure of the response generation process. We find that a good approximation for the distribution of the de-trended inter-call times is provided by the Weibull Distribution, a probability distribution that appears naturally in this context as a distribution of a minimum of independent random quantities and is the standard tool in industrial reliability theory. This insight leads us to a new interpretation of the concept of "navigating a semantic space" via patient responses.

Dynamics of market correlations: taxonomy and portfolio analysis.

PubMed

Onnela, J-P; Chakraborti, A; Kaski, K; Kertész, J; Kanto, A

2003-11-01

The time dependence of the recently introduced minimum spanning tree description of correlations between stocks, called the "asset tree" has been studied in order to reflect the financial market taxonomy. The nodes of the tree are identified with stocks and the distance between them is a unique function of the corresponding element of the correlation matrix. By using the concept of a central vertex, chosen as the most strongly connected node of the tree, an important characteristic is defined by the mean occupation layer. During crashes, due to the strong global correlation in the market, the tree shrinks topologically, and this is shown by a low value of the mean occupation layer. The tree seems to have a scale-free structure where the scaling exponent of the degree distribution is different for "business as usual" and "crash" periods. The basic structure of the tree topology is very robust with respect to time. We also point out that the diversification aspect of portfolio optimization results in the fact that the assets of the classic Markowitz portfolio are always located on the outer leaves of the tree. Technical aspects such as the window size dependence of the investigated quantities are also discussed.

49 CFR 229.141 - Body structure, MU locomotives.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 4 2010-10-01 2010-10-01 false Body structure, MU locomotives. 229.141 Section... Design Requirements § 229.141 Body structure, MU locomotives. (a) MU locomotives built new after April 1... body structure designed to meet or exceed the following minimum specifications: (1) The body structure...

Photoelectron spectroscopy of B4O4 (-): Dual 3c-4e π hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters.

PubMed

Tian, Wen-Juan; Zhao, Li-Juan; Chen, Qiang; Ou, Ting; Xu, Hong-Guang; Zheng, Wei-Jun; Zhai, Hua-Jin; Li, Si-Dian

2015-04-07

Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional and Lee-Yang-Parr correlation functional (B3LYP) and single-point coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) levels to probe the structural and electronic properties and chemical bonding of the B4O4 (0/-) clusters. The measured PES spectra of B4O4 (-) exhibit a major band with the adiabatic and vertical detachment energies (ADE and VDE) of 2.64 ± 0.10 and 2.81 ± 0.10 eV, respectively, as well as a weak peak with the ADE and VDE of 1.42 ± 0.08 and 1.48 ± 0.08 eV. The former band proves to correspond to the Y-shaped global minimum of Cs B4O4 (-) ((2)A″), with the calculated ADE/VDE of 2.57/2.84 eV at the CCSD(T) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of D2h B4O4 (-) ((2)B2g) with the predicted ADE/VDE of 1.43/1.49 eV. Both anion structures are planar, featuring a B atom or a B2O2 core bonded with terminal BO and/or BO2 groups. The same Y-shaped and rhombic structures are also located for the B4O4 neutral cluster, albeit with a reversed energy order. Bonding analyses reveal dual three-center four-electron (3c-4e) π hyperbonds in the Y-shaped B4O4 (0/-) clusters and a four-center four-electron (4c-4e) π bond, that is, the so-called o-bond in the rhombic B4O4 (0/-) clusters. This work is the first experimental study on a molecular system with an o-bond.

Global Sea Ice Coverage from Satellite Data: Annual Cycle and 35-Year Trends

NASA Technical Reports Server (NTRS)

Parkinson, Claire L.

2014-01-01

Well-established satellite-derived Arctic and Antarctic sea ice extents are combined to create the global picture of sea ice extents and their changes over the 35-yr period 1979-2013. Results yield a global annual sea ice cycle more in line with the high-amplitude Antarctic annual cycle than the lower-amplitude Arctic annual cycle but trends more in line with the high-magnitude negative Arctic trends than the lower-magnitude positive Antarctic trends. Globally, monthly sea ice extent reaches a minimum in February and a maximum generally in October or November. All 12 months show negative trends over the 35-yr period, with the largest magnitude monthly trend being the September trend, at -68,200 +/- 10,500 sq km/yr (-2.62% 6 +/- 0.40%/decade), and the yearly average trend being -35,000 +/- 5900 sq km/yr (-1.47% +/- 0.25%/decade).

Global Sea Ice Coverage from Satellite Data: Annual Cycle and 35-Yr Trends

NASA Technical Reports Server (NTRS)

Parkinson, Claire L.

2014-01-01

Well-established satellite-derived Arctic and Antarctic sea ice extents are combined to create the global picture of sea ice extents and their changes over the 35-yr period 1979-2013. Results yield a global annual sea ice cycle more in line with the high-amplitude Antarctic annual cycle than the lower-amplitude Arctic annual cycle but trends more in line with the high-magnitude negative Arctic trends than the lower-magnitude positive Antarctic trends. Globally, monthly sea ice extent reaches a minimum in February and a maximum generally in October or November. All 12 months show negative trends over the 35-yr period, with the largest magnitude monthly trend being the September trend, at -68200 +/- 10500 km sq yr(exp -1) (-2.62% +/- 0.40%decade(exp -1)), and the yearly average trend being -35000 +/-5900 km sq yr(exp -1) (-1.47% +/- 0.25%decade(exp -1)).

Potential climate impact of Mount Pinatubo eruption

NASA Technical Reports Server (NTRS)

Hansen, James; Lacis, Andrew; Ruedy, Reto; Sato, Makiko

1992-01-01

The GISS global-climate model is used to make a preliminary estimate of Mount Pinatubo's climate impact. Assuming the aerosol optical depth is nearly twice as great as for the 1982 El Chichon eruption, the model forecasts a dramatic but temporary break in recent global warming trends. The simulations indicate that Pinatubo occurred too late in the year to prevent 1991 from becoming one of the warmest years in instrumental records, but intense aerosol cooling is predicted to begin late in 1991 and to maximize late in 1992. The predicted cooling is sufficiently large that by mid 1992 it should even overwhelm global warming associated with an El Nino that appears to be developing, but the El Nino could shift the time of minimum global temperature into 1993. The model predicts a return to record warm levels in the later 1990s. The effect is estimated of the predicted global cooling on such practical matters as the severity of the coming Soviet winter and the dates of cherry blossoming next spring.

Airfoil profiles for minimum pressure drag at supersonic velocities -- general analysis with application to linearized supersonic flow

NASA Technical Reports Server (NTRS)

Chapman, Dean R

1952-01-01

A theoretical investigation is made of the airfoil profile for minimum pressure drag at zero lift in supersonic flow. In the first part of the report a general method is developed for calculating the profile having the least pressure drag for a given auxiliary condition, such as a given structural requirement or a given thickness ratio. The various structural requirements considered include bending strength, bending stiffness, torsional strength, and torsional stiffness. No assumption is made regarding the trailing-edge thickness; the optimum value is determined in the calculations as a function of the base pressure. To illustrate the general method, the optimum airfoil, defined as the airfoil having minimum pressure drag for a given auxiliary condition, is calculated in a second part of the report using the equations of linearized supersonic flow.

30 CFR 784.16 - Reclamation plan: Siltation structures, impoundments, and refuse piles.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Resources Conservation Service's Web site athttp://www.info.usda.gov/scripts/lpsiis.dll/TR/TR_210_60.htm... State program approval process engineering design standards that ensure stability comparable to a 1.3 minimum static safety factor in lieu of engineering tests to establish compliance with the minimum static...

Preliminary structural design of composite main rotor blades for minimum weight

NASA Technical Reports Server (NTRS)

Nixon, Mark W.

1987-01-01

A methodology is developed to perform minimum weight structural design for composite or metallic main rotor blades subject to aerodynamic performance, material strength, autorotation, and frequency constraints. The constraints and load cases are developed such that the final preliminary rotor design will satisfy U.S. Army military specifications, as well as take advantage of the versatility of composite materials. A minimum weight design is first developed subject to satisfying the aerodynamic performance, strength, and autorotation constraints for all static load cases. The minimum weight design is then dynamically tuned to avoid resonant frequencies occurring at the design rotor speed. With this methodology, three rotor blade designs were developed based on the geometry of the UH-60A Black Hawk titanium-spar rotor blade. The first design is of a single titanium-spar cross section, which is compared with the UH-60A Black Hawk rotor blade. The second and third designs use single and multiple graphite/epoxy-spar cross sections. These are compared with the titanium-spar design to demonstrate weight savings from use of this design methodology in conjunction with advanced composite materials.

Hybrid approach to structure modeling of the histamine H3 receptor: Multi-level assessment as a tool for model verification.

PubMed

Jończyk, Jakub; Malawska, Barbara; Bajda, Marek

2017-01-01

The crucial role of G-protein coupled receptors and the significant achievements associated with a better understanding of the spatial structure of known receptors in this family encouraged us to undertake a study on the histamine H3 receptor, whose crystal structure is still unresolved. The latest literature data and availability of different software enabled us to build homology models of higher accuracy than previously published ones. The new models are expected to be closer to crystal structures; and therefore, they are much more helpful in the design of potential ligands. In this article, we describe the generation of homology models with the use of diverse tools and a hybrid assessment. Our study incorporates a hybrid assessment connecting knowledge-based scoring algorithms with a two-step ligand-based docking procedure. Knowledge-based scoring employs probability theory for global energy minimum determination based on information about native amino acid conformation from a dataset of experimentally determined protein structures. For a two-step docking procedure two programs were applied: GOLD was used in the first step and Glide in the second. Hybrid approaches offer advantages by combining various theoretical methods in one modeling algorithm. The biggest advantage of hybrid methods is their intrinsic ability to self-update and self-refine when additional structural data are acquired. Moreover, the diversity of computational methods and structural data used in hybrid approaches for structure prediction limit inaccuracies resulting from theoretical approximations or fuzziness of experimental data. The results of docking to the new H3 receptor model allowed us to analyze ligand-receptor interactions for reference compounds.

FlexStem: improving predictions of RNA secondary structures with pseudoknots by reducing the search space.

PubMed

Chen, Xiang; He, Si-Min; Bu, Dongbo; Zhang, Fa; Wang, Zhiyong; Chen, Runsheng; Gao, Wen

2008-09-15

RNA secondary structures with pseudoknots are often predicted by minimizing free energy, which is proved to be NP-hard. Due to kinetic reasons the real RNA secondary structure often has local instead of global minimum free energy. This implies that we may improve the performance of RNA secondary structure prediction by taking kinetics into account and minimize free energy in a local area. we propose a novel algorithm named FlexStem to predict RNA secondary structures with pseudoknots. Still based on MFE criterion, FlexStem adopts comprehensive energy models that allow complex pseudoknots. Unlike classical thermodynamic methods, our approach aims to simulate the RNA folding process by successive addition of maximal stems, reducing the search space while maintaining or even improving the prediction accuracy. This reduced space is constructed by our maximal stem strategy and stem-adding rule induced from elaborate statistical experiments on real RNA secondary structures. The strategy and the rule also reflect the folding characteristic of RNA from a new angle and help compensate for the deficiency of merely relying on MFE in RNA structure prediction. We validate FlexStem by applying it to tRNAs, 5SrRNAs and a large number of pseudoknotted structures and compare it with the well-known algorithms such as RNAfold, PKNOTS, PknotsRG, HotKnots and ILM according to their overall sensitivities and specificities, as well as positive and negative controls on pseudoknots. The results show that FlexStem significantly increases the prediction accuracy through its local search strategy. Software is available at http://pfind.ict.ac.cn/FlexStem/. Supplementary data are available at Bioinformatics online.

Educational Opportunity: The Illinois Dilemma

ERIC Educational Resources Information Center

Verstegen, Deborah A.; Driscoll, Lisa G.

2008-01-01

This is a watershed era in education as the states and the nation move from the old equity and adequacy of minimums and basic skills to the new equity and adequacy of excellence in education and proficiency outcomes for all children and at all schools. This is being driven by the requirements of the knowledge society, global economy, and…

Localization of wood floor structure by infrared thermography

NASA Astrophysics Data System (ADS)

Cochior Plescanu, C.; Klein, M.; Ibarra-Castanedo, C.; Bendada, A.; Maldague, X.

2008-03-01

One of our industrial partners, Assek Technologie, is interested in developing a technique that would improve the drying process of wood floor in basements after flooding. In order to optimize the procedure, the floor structure and the damaged (wet) area extent must first be determined with minimum intrusion (minimum or no dismantling). The present study presents the use of infrared thermography to reveal the structure of (flooded) wood floors. The procedure involves opening holes in the floor. Injecting some hot air through those holes reveals the framing structure even if the floor is covered by vinyl or ceramic tiles. This study indicates that thermal imaging can also be used as a tool to validate the decontamination process after drying. Thermal images were obtained on small-scale models and in a demonstration room.

Protein–DNA Interactions: The Story so Far and a New Method for Prediction

DOE PAGES

Jones, Susan; Thornton, Janet M.

2003-01-01

This review describes methods for the prediction of DNA binding function, and specifically summarizes a new method using 3D structural templates. The new method features the HTH motif that is found in approximately one-third of DNAbinding protein families. A library of 3D structural templates of HTH motifs was derived from proteins in the PDB. Templates were scanned against complete protein structures and the optimal superposition of a template on a structure calculated. Significance thresholds in terms of a minimum root mean squared deviation (rmsd) of an optimal superposition, and a minimum motif accessible surface area (ASA), have been calculated. Inmore » this way, it is possible to scan the template library against proteins of unknown function to make predictions about DNA-binding functionality.« less

Estimating global distribution of boreal, temperate, and tropical tree plant functional types using clustering techniques

NASA Astrophysics Data System (ADS)

Wang, Audrey; Price, David T.

2007-03-01

A simple integrated algorithm was developed to relate global climatology to distributions of tree plant functional types (PFT). Multivariate cluster analysis was performed to analyze the statistical homogeneity of the climate space occupied by individual tree PFTs. Forested regions identified from the satellite-based GLC2000 classification were separated into tropical, temperate, and boreal sub-PFTs for use in the Canadian Terrestrial Ecosystem Model (CTEM). Global data sets of monthly minimum temperature, growing degree days, an index of climatic moisture, and estimated PFT cover fractions were then used as variables in the cluster analysis. The statistical results for individual PFT clusters were found consistent with other global-scale classifications of dominant vegetation. As an improvement of the quantification of the climatic limitations on PFT distributions, the results also demonstrated overlapping of PFT cluster boundaries that reflected vegetation transitions, for example, between tropical and temperate biomes. The resulting global database should provide a better basis for simulating the interaction of climate change and terrestrial ecosystem dynamics using global vegetation models.

Performance of Metal Cutting on Endmills Manufactured by Cooling-Air and Minimum Quantity Lubrication Grinding

NASA Astrophysics Data System (ADS)

Inoue, Shigeru; Aoyama, Tojiro

Grinding fluids have been commonly used during the grinding of tools for their cooling and lubricating effect since the hard, robust materials used for cutting tools are difficult to grind. Grinding fluids help prevent a drop in hardness due to burning of the cutting edge and keep chipping to an absolute minimum. However, there is a heightened awareness of the need to improve the work environment and protect the global environment. Thus, the present study is aimed at applying dry grinding, cooling-air grinding, cooling-air grinding with minimum quantity lubrication (MQL), and oil-based fluid grinding to manufacturing actual endmills (HSS-Co). Cutting tests were performed by a vertical machining center. The results indicated that the lowest surface inclination values and longest tool life were obtained by cooling-air grinding with MQL. Thus, cooling-air grinding with MQL has been demonstrated to be at least as effective as oil-based fluid grinding.

Stochastic Methods for Aircraft Design

NASA Technical Reports Server (NTRS)

Pelz, Richard B.; Ogot, Madara

1998-01-01

The global stochastic optimization method, simulated annealing (SA), was adapted and applied to various problems in aircraft design. The research was aimed at overcoming the problem of finding an optimal design in a space with multiple minima and roughness ubiquitous to numerically generated nonlinear objective functions. SA was modified to reduce the number of objective function evaluations for an optimal design, historically the main criticism of stochastic methods. SA was applied to many CFD/MDO problems including: low sonic-boom bodies, minimum drag on supersonic fore-bodies, minimum drag on supersonic aeroelastic fore-bodies, minimum drag on HSCT aeroelastic wings, FLOPS preliminary design code, another preliminary aircraft design study with vortex lattice aerodynamics, HSR complete aircraft aerodynamics. In every case, SA provided a simple, robust and reliable optimization method which found optimal designs in order 100 objective function evaluations. Perhaps most importantly, from this academic/industrial project, technology has been successfully transferred; this method is the method of choice for optimization problems at Northrop Grumman.

Simulated effects of southern hemispheric wind changes on the Pacific oxygen minimum zone

NASA Astrophysics Data System (ADS)

Getzlaff, Julia; Dietze, Heiner; Oschlies, Andreas

2016-01-01

A coupled ocean biogeochemistry-circulation model is used to investigate the impact of observed past and anticipated future wind changes in the Southern Hemisphere on the oxygen minimum zone in the tropical Pacific. We consider the industrial period until the end of the 21st century and distinguish effects due to a strengthening of the westerlies from effects of a southward shift of the westerlies that is accompanied by a poleward expansion of the tropical trade winds. Our model results show that a strengthening of the westerlies counteracts part of the warming-induced decline in the global marine oxygen inventory. A poleward shift of the trade-westerlies boundary, however, triggers a significant decrease of oxygen in the tropical oxygen minimum zone. In a business-as-usual CO2 emission scenario, the poleward shift of the trade-westerlies boundary and warming-induced increase in stratification contribute equally to the expansion of suboxic waters in the tropical Pacific.

Autumn-winter minimum temperature changes in the southern Sikhote-Alin mountain range of northeastern Asia since 1529 AD

NASA Astrophysics Data System (ADS)

Ukhvatkina, Olga N.; Omelko, Alexander M.; Zhmerenetsky, Alexander A.; Petrenko, Tatyana Y.

2018-01-01

The aim of our research was to reconstruct climatic parameters (for the first time for the Sikhote-Alin mountain range) and to compare them with global climate fluctuations. As a result, we have found that one of the most important limiting factors for the study area is the minimum temperatures of the previous autumn-winter season (August-December), and this finding perfectly conforms to that in other territories. We reconstructed the previous August-December minimum temperature for 485 years, from 1529 to 2014. We found 12 cold periods (1535-1540, 1550-1555, 1643-1649, 1659-1667, 1675-1689, 1722-1735, 1791-1803, 1807-1818, 1822-1827, 1836-1852, 1868-1887, 1911-1925) and seven warm periods (1560-1585, 1600-1610, 1614-1618, 1738-1743, 1756-1759, 1776-1781, 1944-2014). These periods correlate well with reconstructed data for the Northern Hemisphere and the neighboring territories of China and Japan. Our reconstruction has 3-, 9-, 20-, and 200-year periods, which may be in line with high-frequency fluctuations in El Niño-Southern Oscillation (ENSO), the short-term solar cycle, Pacific Decadal Oscillation (PDO) fluctuations, and the 200-year solar activity cycle, respectively. We suppose that the temperature of the North Pacific, expressed by the PDO may make a major contribution to regional climate variations. We also assume that the regional climatic response to solar activity becomes apparent in the temperature changes in the northern part of Pacific Ocean and corresponds to cold periods during the solar minimum. These comparisons show that our climatic reconstruction based on tree ring chronology for this area may potentially provide a proxy record for long-term, large-scale past temperature patterns for northeastern Asia. The reconstruction reflects the global traits and local variations in the climatic processes of the southern territory of the Russian Far East for more than the past 450 years.

Plant Distribution Data Show Broader Climatic Limits than Expert-Based Climatic Tolerance Estimates

PubMed Central

Curtis, Caroline A.; Bradley, Bethany A.

2016-01-01

Background Although increasingly sophisticated environmental measures are being applied to species distributions models, the focus remains on using climatic data to provide estimates of habitat suitability. Climatic tolerance estimates based on expert knowledge are available for a wide range of plants via the USDA PLANTS database. We aim to test how climatic tolerance inferred from plant distribution records relates to tolerance estimated by experts. Further, we use this information to identify circumstances when species distributions are more likely to approximate climatic tolerance. Methods We compiled expert knowledge estimates of minimum and maximum precipitation and minimum temperature tolerance for over 1800 conservation plant species from the ‘plant characteristics’ information in the USDA PLANTS database. We derived climatic tolerance from distribution data downloaded from the Global Biodiversity and Information Facility (GBIF) and corresponding climate from WorldClim. We compared expert-derived climatic tolerance to empirical estimates to find the difference between their inferred climate niches (ΔCN), and tested whether ΔCN was influenced by growth form or range size. Results Climate niches calculated from distribution data were significantly broader than expert-based tolerance estimates (Mann-Whitney p values << 0.001). The average plant could tolerate 24 mm lower minimum precipitation, 14 mm higher maximum precipitation, and 7° C lower minimum temperatures based on distribution data relative to expert-based tolerance estimates. Species with larger ranges had greater ΔCN for minimum precipitation and minimum temperature. For maximum precipitation and minimum temperature, forbs and grasses tended to have larger ΔCN while grasses and trees had larger ΔCN for minimum precipitation. Conclusion Our results show that distribution data are consistently broader than USDA PLANTS experts’ knowledge and likely provide more robust estimates of climatic tolerance, especially for widespread forbs and grasses. These findings suggest that widely available expert-based climatic tolerance estimates underrepresent species’ fundamental niche and likely fail to capture the realized niche. PMID:27870859

Climatic controls on the global distribution, abundance, and species richness of mangrove forests

USGS Publications Warehouse

Osland, Michael J.; Feher, Laura C.; Griffith, Kereen; Cavanaugh, Kyle C.; Enwright, Nicholas M.; Day, Richard H.; Stagg, Camille L.; Krauss, Ken W.; Howard, Rebecca J.; Grace, James B.; Rogers, Kerrylee

2017-01-01

Mangrove forests are highly productive tidal saline wetland ecosystems found along sheltered tropical and subtropical coasts. Ecologists have long assumed that climatic drivers (i.e., temperature and rainfall regimes) govern the global distribution, structure, and function of mangrove forests. However, data constraints have hindered the quantification of direct climate-mangrove linkages in many parts of the world. Recently, the quality and availability of global-scale climate and mangrove data have been improving. Here, we used these data to better understand the influence of air temperature and rainfall regimes upon the distribution, abundance, and species richness of mangrove forests. Although our analyses identify global-scale relationships and thresholds, we show that the influence of climatic drivers is best characterized via regional range limit-specific analyses. We quantified climatic controls across targeted gradients in temperature and/or rainfall within 14 mangrove distributional range limits. Climatic thresholds for mangrove presence, abundance, and species richness differed among the 14 studied range limits. We identified minimum temperature-based thresholds for range limits in eastern North America, eastern Australia, New Zealand, eastern Asia, eastern South America, and southeast Africa. We identified rainfall-based thresholds for range limits in western North America, western Gulf of Mexico, western South America, western Australia, Middle East, northwest Africa, east central Africa, and west central Africa. Our results show that in certain range limits (e.g., eastern North America, western Gulf of Mexico, eastern Asia), winter air temperature extremes play an especially important role. We conclude that rainfall and temperature regimes are both important in western North America, western Gulf of Mexico, and western Australia. With climate change, alterations in temperature and rainfall regimes will affect the global distribution, abundance, and diversity of mangrove forests. In general, warmer winter temperatures are expected to allow mangroves to expand poleward at the expense of salt marshes. However, dispersal and habitat availability constraints may hinder expansion near certain range limits. Along arid and semi-arid coasts, decreases or increases in rainfall are expected to lead to mangrove contraction or expansion, respectively. Collectively, our analyses quantify climate-mangrove linkages and improve our understanding of the expected global- and regional-scale effects of climate change upon mangrove forests.

Laboratory studies of magnetic anomaly effects on electric potential distributions near the lunar surface

NASA Astrophysics Data System (ADS)

Wang, X.; Robertson, S. H.; Horanyi, M.; NASA Lunar Science Institute: Colorado CenterLunar Dust; Atmospheric Studies

2011-12-01

The Moon does not have a global magnetic field, unlike the Earth, rather it has strong crustal magnetic anomalies. Data from Lunar Prospector and SELENE (Kaguya) observed strong interactions between the solar wind and these localized magnetic fields. In the laboratory, a configuration of a horseshoe permanent magnet below an insulating surface is used as an analogue of lunar crustal magnetic anomalies. Plasmas are created above the surface by a hot filament discharge. Potential distributions are measured with an emissive probe and show complex spatial structures. In our experiments, electrons are magnetized with gyro-radii r smaller than the distance from the surface d (r < d) and ions are un-magnetized with r > d. Unlike negative charging on surfaces with no magnetic fields, the surface potential at the center of the magnetic dipole is found close to the plasma bulk potential. The surface charging is dominated by the cold unmagnetized ions, while the electrons are shielded away. A potential minimum is formed between the center of the surface and the bulk plasma, most likely caused by the trapped electrons between the two magnetic mirrors at the cusps. The value of the potential minimum with respect to the bulk plasma potential decreases with increasing plasma density and neutral pressure, indicating that the mirror-trapped electrons are scattered by electron-electron and electron-neutral collisions. The potential at the two cusps are found to be more negative due to the electrons following the magnetic field lines onto the surface.

Weakened Magnetization and Onset of Large-scale Turbulence in the Young Solar Wind—Comparisons of Remote Sensing Observations with Simulation

NASA Astrophysics Data System (ADS)

Chhiber, Rohit; Usmanov, Arcadi V.; DeForest, Craig E.; Matthaeus, William H.; Parashar, Tulasi N.; Goldstein, Melvyn L.

2018-04-01

Recent analysis of Solar-Terrestrial Relations Observatory (STEREO) imaging observations have described the early stages of the development of turbulence in the young solar wind in solar minimum conditions. Here we extend this analysis to a global magnetohydrodynamic (MHD) simulation of the corona and solar wind based on inner boundary conditions, either dipole or magnetogram type, that emulate solar minimum. The simulations have been calibrated using Ulysses and 1 au observations, and allow, within a well-understood context, a precise determination of the location of the Alfvén critical surfaces and the first plasma beta equals unity surfaces. The compatibility of the the STEREO observations and the simulations is revealed by direct comparisons. Computation of the radial evolution of second-order magnetic field structure functions in the simulations indicates a shift toward more isotropic conditions at scales of a few Gm, as seen in the STEREO observations in the range 40–60 R ⊙. We affirm that the isotropization occurs in the vicinity of the first beta unity surface. The interpretation based on early stages of in situ solar wind turbulence evolution is further elaborated, emphasizing the relationship of the observed length scales to the much smaller scales that eventually become the familiar turbulence inertial range cascade. We argue that the observed dynamics is the very early manifestation of large-scale in situ nonlinear couplings that drive turbulence and heating in the solar wind.

Helical coil buckling mechanism for a stiff nanowire on an elastomeric substrate

NASA Astrophysics Data System (ADS)

Chen, Youlong; Liu, Yilun; Yan, Yuan; Zhu, Yong; Chen, Xi

2016-10-01

When a stiff nanowire is deposited on a compliant soft substrate, it may buckle into a helical coil form when the system is compressed. Using theoretical and finite element method (FEM) analyses, the detailed three-dimensional coil buckling mechanism for a silicon nanowire (SiNW) on a polydimethylsiloxane (PDMS) substrate is studied. A continuum mechanics approach based on the minimization of the strain energy in the SiNW and elastomeric substrate is developed. Due to the helical buckling, the bending strain in SiNW is significantly reduced and the maximum local strain is almost uniformly distributed along SiNW. Based on the theoretical model, the energy landscape for different buckling modes of SiNW on PDMS substrate is given, which shows that both the in-plane and out-of-plane buckling modes have the local minimum potential energy, whereas the helical buckling model has the global minimum potential energy. Furthermore, the helical buckling spacing and amplitudes are deduced, taking into account the influences of the elastic properties and dimensions of SiNWs. These features are verified by systematic FEM simulations and parallel experiments. As the effective compressive strain in elastomeric substrate increases, the buckling profile evolves from a vertical ellipse to a lateral ellipse, and then approaches to a circle when the effective compressive strain is larger than 30%. The study may shed useful insights on the design and optimization of high-performance stretchable electronics and 3D complex nano-structures.

Channel Storage change: a new remote sensed surface water measurement

NASA Astrophysics Data System (ADS)

Coss, S. P.; Durand, M. T.; Yi, Y.; Guo, Q.; Shum, C. K.; Allen, G. H.; Pavelsky, T.

2017-12-01

Here we present river channel storage change (CSC) measurements for 17 major world rivers from 2002-2016. We combined interpolated daily 1 km resolution Global River Radar Altimeter Time Series (GRRATS) river surface elevation data with static widths from the global river Global River Widths from Landsat (GRWL) dataset, to generate preliminary channel storage measurements. CSC is a previously unmeasured component of the terrestrial water balance It is a fundamental Earth science quantity with global bearing on floodplains, ecology, and geochemistry. CSC calculations require only remote sensed data, making them an ideal tool for studying remote regions where hydrological data is not easily accessible. CSC is uniquely suited to determine the role of hydrologic and hydraulic controls in basins with strong seasonal cycles (freeze-up and break-up). The cumulative CSC anomaly can impart spatial details that discharge measurements cannot. With this new measurement, we may be able to determine critical hydrological and hydraulic controls on rapidly changing systems like Arctic rivers. Results for Mississippi River indicate that peak CSC anomaly was the highest in 2011 (12.6 km3) and minimum CSC anomaly was in 2012 (-12.2 km3). Peak CSC has most frequently occurs in May (5 years), but has come as late in the year as July, and as early as January. Results for the Yukon River indicate that peak CSC anomaly was the highest in 2013 (13.9 km3) and minimum CSC anomaly was in 2010 (-14.2 km3). Peak CSC has most frequently come in early to mid-June (4-18), but has occurred in May (19-31) four years in the study period (three of the last 6 years) and once on April 30th.

Shifting relative importance of climatic constraints on land surface phenology

NASA Astrophysics Data System (ADS)

Garonna, Irene; de Jong, Rogier; Stöckli, Reto; Schmid, Bernhard; Schenkel, David; Schimel, David; Schaepman, Michael E.

2018-02-01

Land surface phenology (LSP), the study of seasonal dynamics of vegetated land surfaces from remote sensing, is a key indicator of global change, that both responds to and influences weather and climate. The effects of climatic changes on LSP depend on the relative importance of climatic constraints in specific regions—which are not well understood at global scale. Understanding the climatic constraints that underlie LSP is crucial for explaining climate change effects on global vegetation phenology. We used a combination of modelled and remotely-sensed vegetation activity records to quantify the interplay of three climatic constraints on land surface phenology (namely minimum temperature, moisture availability, and photoperiod), as well as the dynamic nature of these constraints. Our study examined trends and the relative importance of the three constrains at the start and the end of the growing season over eight global environmental zones, for the past three decades. Our analysis revealed widespread shifts in the relative importance of climatic constraints in the temperate and boreal biomes during the 1982-2011 period. These changes in the relative importance of the three climatic constraints, which ranged up to 8% since 1982 levels, varied with latitude and between start and end of the growing season. We found a reduced influence of minimum temperature on start and end of season in all environmental zones considered, with a biome-dependent effect on moisture and photoperiod constraints. For the end of season, we report that the influence of moisture has on average increased for both the temperate and boreal biomes over 8.99 million km2. A shifting relative importance of climatic constraints on LSP has implications both for understanding changes and for improving how they may be modelled at large scales.

TIGO: a geodetic observatory for the improvement of the global reference frame

NASA Astrophysics Data System (ADS)

Schlueter, Wolfgang; Hase, Hayo; Boeer, Armin

1999-12-01

The Bundesamt fuer Kartographie und Geodaesie (BKG) will provide a major contribution to the improvement and maintenance of the global reference frames: ICRF (International Celestial Reference Frame), ITRF (International Terrestrial Reference Frame) with the operation of TIGO (Transportable Integrated Geodetic Observatory). TIGO is designed as a transportable geodetic observatory which consists of all relevant geodetic space techniques for a fundamental station (including VLBI, SLR, GPS). The transportability of the observatory enables to fill up gaps in the International Space Geodetic Network and to optimize the contribution to the global reference frames. TIGO should operate for a period of 2 to 3 years (at minimum) at one location. BKG is looking for a cooperation with countries willing to contribute to the ITRF and to support the operation of TIGO.

Global cosmological dynamics for the scalar field representation of the modified Chaplygin gas

NASA Astrophysics Data System (ADS)

Uggla, Claes

2013-09-01

In this paper we investigate the global dynamics for the minimally coupled scalar field representation of the modified Chaplygin gas in the context of flat Friedmann-Lemaître-Robertson Walker cosmology. The tool for doing this is a new set of bounded variables that lead to a regular dynamical system. It is shown that the exact modified Chaplygin gas perfect fluid solution appears as a straight line in the associated phase plane. It is also shown that no other solutions stay close to this solution during their entire temporal evolution, but that there exists an open subset of solutions that stay arbitrarily close during an intermediate time interval, and into the future in the case when the scalar field potential exhibits a global minimum.

A further contribution to the seasonal variation of weighted mean temperature

NASA Astrophysics Data System (ADS)

Ding, Maohua; Hu, Wusheng

2017-12-01

The weighted mean temperature Tm is a variable parameter in the Global Navigation Satellite System (GNSS) meteorology and the Askne-Nordius zenith wet delay (ZWD) model. Some parameters about the Tm seasonal variation (e.g. the annual mean value, the annual range, the annual and semi-annual amplitudes, and the long-term trend) were discussed before. In this study, some additional results about the Tm seasonal variation on a global scale were found by using the Tm time series at 309 global radiosonde sites. Periodic signals of the annual and semi-annual variations were detected in these Tm time series by using the Lomb-Scargle periodogram. The annual variation is the main component of the periodic Tm in non-tropical regions, while the annual variation or the semiannual variation can be the main component of the periodic Tm in tropics. The mean annual Tm almost keeps constant with the increasing latitude in tropics, while it decreases with the increasing latitude in non-tropical regions. From a global perspective, Tm has an increasing trend of 0.22 K/decade on average, which may be caused by the global warming effects. The annual phase is almost found in about January for the non-tropical regions of the Southern Hemisphere and in about July for the non-tropical regions of the Northern Hemisphere, but it has no clear symmetry in tropics. Unlike the annual phase, the geographical distributions of semi-annual phase do not follow obvious rules. In non-tropical regions, the maximum and minimum Tm of the seasonal model are usually found in respective summer and winter days while the maximum and minimum Tm are distributed over a whole year but not in any fixed seasons for tropical regions. The seasonal model errors increase with the increasing value of annual amplitude. A primary reason for the irregular seasonal variation in tropics is that Tm has rather small variations in this region.